 vasp.5.4.1 24Jun15 (build Sep 07 2018 14:08:39) complex                        
  
 executed on INTEL-18.0.3+OPENMPI date 2018.11.14  14:20:25
 running on   36 total cores
 distrk:  each k-point on   36 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  36 cores,    1 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW H 06May1998                       
 POTCAR:    PAW O 22Mar2012                       

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW H 06May1998                       
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = CA                                                                  
   EATOM  =    12.1334 eV,    0.8918 Ry                                         
                                                                                
   TITEL  = PAW H 06May1998                                                     
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.3581   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.3581322     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW O 22Mar2012                       
   VRHFIN =O: s2p4                                                              
   LEXCH  = CA                                                                  
   EATOM  =   431.4380 eV,   31.7098 Ry                                         
                                                                                
   TITEL  = PAW O 22Mar2012                                                     
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -510.4605   2.0000                                         
     2  0  0.50       -23.7367   2.0000                                         
     2  1  0.50        -9.1995   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.7366993     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.1994509     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'small supercell' and for smaller cells      |
|      it is recommended  to use the reciprocal-space projection scheme!      |
|      The real space optimization is not  efficient for small cells and it   |
|      is also less accurate ...                                              |
|      Therefore set LREAL=.FALSE. in the  INCAR file                         |
|                                                                             |
 ----------------------------------------------------------------------------- 

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.34 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    20.415    0.15E-03    0.19E-03    0.36E-06
   0      8     9.919    12.552    0.15E-03    0.19E-03    0.35E-06
   1      8     9.919     4.672    0.19E-03    0.46E-03    0.40E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.51 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.150    20.659    0.17E-03    0.19E-03    0.41E-06
   0      9    10.150    15.633    0.18E-03    0.20E-03    0.43E-06
   1      9    10.150     5.864    0.16E-03    0.19E-03    0.37E-06
   1      9    10.150     5.285    0.13E-03    0.16E-03    0.34E-06
  PAW H 06May1998                       :
 energy of atom  1       EATOM=  -12.1334
 kinetic energy error for atom=    0.0088 (will be added to EATOM!!)
  PAW O 22Mar2012                       :
 energy of atom  2       EATOM= -431.4380
 kinetic energy error for atom=    0.1130 (will be added to EATOM!!)
 
 
 POSCAR:  H  O                                   
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        2
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR:  H  O                                   
  positions in cartesian coordinates
  No initial velocities read in
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.462  0.496  0.500-   3 0.98
   2  0.538  0.482  0.500-   3 0.98
   3  0.505  0.518  0.500-   2 0.98   1 0.98
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =   4982   max aug-charges    IRDMAX=   4649
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =               2   1
 NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 11.64 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 23.27 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   130 NGY =  130 NGZ =  130
 SYSTEM =  unknown system                          
 POSCAR =   H  O                                   

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  32.61 32.61 32.61*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    400;   NELMIN=  2; NELMDL=-10     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =     73    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      5    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.0150    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.914E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00 16.00
  Ionic Valenz
   ZVAL   =   1.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    2666.67     17995.55
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.163710  0.309367  0.364649  0.026801
  Thomas-Fermi vector in A             =   0.862763
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     2    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



--------------------------------------------------------------------------------------------------------


 finite differences
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.46188719  0.49567599  0.50000000
   0.53815258  0.48186943  0.50000000
   0.50529023  0.51788207  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   9.23774378  9.91351989 10.00000000
  10.76305163  9.63738870 10.00000000
  10.10580460 10.35764136 10.00000000
 


--------------------------------------------------------------------------------------------------------


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  145165

 maximum and minimum number of plane-waves per node :      4037     4026

 maximum number of plane-waves:    145165
 maximum index in each direction: 
   IXMAX=   32   IYMAX=   32   IZMAX=   32
   IXMIN=  -32   IYMIN=  -32   IZMIN=  -32

 NGX is ok and might be reduce to 130
 NGY is ok and might be reduce to 130
 NGZ is ok and might be reduce to 130

 real space projection operators:
  total allocation   :        561.79 KBytes
  max/ min on nodes  :         35.76          0.00


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node    92593. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:        294. kBytes
   fftplans  :      23332. kBytes
   grid      :      38447. kBytes
   one-center:          3. kBytes
   wavefun   :        517. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 65   NGY = 65   NGZ = 65
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 274625 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for non-local projection operator          340
 Maximum index for augmentation-charges          293 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.089
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0014: real time    0.0026


----------------------------------------- Iteration    1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2143: real time    0.2143
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.3079: real time    0.3080
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5258: real time    0.5274

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5657110E+02  (-0.1321889E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -478.09012152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.65753719
  PAW double counting   =       349.41539262     -351.43018705
  entropy T*S    EENTRO =        -0.00005366
  eigenvalues    EBANDS =       -72.77050922
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        56.57110364 eV

  energy without entropy =       56.57115730  energy(sigma->0) =       56.57113047


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   2)  ---------------------------------------


     EDDAV:  cpu time    0.2342: real time    0.2342
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.2350: real time    0.2358

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5232242E+02  (-0.5232227E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -478.09012152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.65753719
  PAW double counting   =       349.41539262     -351.43018705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.09298115
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.24868537 eV

  energy without entropy =        4.24868537  energy(sigma->0) =        4.24868537


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   3)  ---------------------------------------


     EDDAV:  cpu time    0.1677: real time    0.1680
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.1684: real time    0.1698

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1826729E+02  (-0.1826729E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -478.09012152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.65753719
  PAW double counting   =       349.41539262     -351.43018705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -143.36027377
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.01860725 eV

  energy without entropy =      -14.01860725  energy(sigma->0) =      -14.01860725


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   4)  ---------------------------------------


     EDDAV:  cpu time    0.1684: real time    0.1686
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.1689: real time    0.1701

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3016119E+01  (-0.3016119E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -478.09012152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.65753719
  PAW double counting   =       349.41539262     -351.43018705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.37639266
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.03472614 eV

  energy without entropy =      -17.03472614  energy(sigma->0) =      -17.03472614


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   5)  ---------------------------------------


     EDDAV:  cpu time    0.2923: real time    0.2925
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.2927: real time    0.2939

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2996957E-01  (-0.2996957E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -478.09012152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.65753719
  PAW double counting   =       349.41539262     -351.43018705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.40636223
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.06469571 eV

  energy without entropy =      -17.06469571  energy(sigma->0) =      -17.06469571


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   6)  ---------------------------------------


     EDDAV:  cpu time    0.2297: real time    0.2298
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.2301: real time    0.2311

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9830637E-05  (-0.9830638E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -478.09012152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.65753719
  PAW double counting   =       349.41539262     -351.43018705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.40637206
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.06470554 eV

  energy without entropy =      -17.06470554  energy(sigma->0) =      -17.06470554


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   7)  ---------------------------------------


     EDDAV:  cpu time    0.2917: real time    0.2919
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.2921: real time    0.2934

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2391312E-07  (-0.2391487E-07)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -478.09012152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.65753719
  PAW double counting   =       349.41539262     -351.43018705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.40637208
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.06470556 eV

  energy without entropy =      -17.06470556  energy(sigma->0) =      -17.06470556


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   8)  ---------------------------------------


     EDDAV:  cpu time    0.2910: real time    0.2911
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.2914: real time    0.2925

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4774847E-11  (-0.6345147E-11)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -478.09012152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.65753719
  PAW double counting   =       349.41539262     -351.43018705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.40637208
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.06470556 eV

  energy without entropy =      -17.06470556  energy(sigma->0) =      -17.06470556


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   9)  ---------------------------------------


     EDDAV:  cpu time    0.2903: real time    0.2906
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.2907: real time    0.2921

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2273737E-12  (-0.1357137E-11)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -478.09012152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.65753719
  PAW double counting   =       349.41539262     -351.43018705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.40637208
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.06470556 eV

  energy without entropy =      -17.06470556  energy(sigma->0) =      -17.06470556


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  10)  ---------------------------------------


     EDDAV:  cpu time    0.2902: real time    0.2904
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0646: real time    0.0646
    MIXING:  cpu time    0.0203: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    0.3756: real time    0.3772

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.0000000E+00  (-0.1254108E-11)
 number of electron       8.0000006 magnetization 
 augmentation part        0.8628261 magnetization 

 Broyden mixing:
  rms(total) = 0.80917E+00    rms(broyden)= 0.80720E+00
  rms(prec ) = 0.88727E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -478.09012152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.65753719
  PAW double counting   =       349.41539262     -351.43018705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.40637208
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.06470556 eV

  energy without entropy =      -17.06470556  energy(sigma->0) =      -17.06470556


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2110: real time    0.2111
    SETDIJ:  cpu time    0.0028: real time    0.0028
    EDDIAG:  cpu time    0.0442: real time    0.0453
  RMM-DIIS:  cpu time    0.1511: real time    0.1512
    ORTHCH:  cpu time    0.0008: real time    0.0008
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0630: real time    0.0631
    MIXING:  cpu time    0.0193: real time    0.0193
    --------------------------------------------
      LOOP:  cpu time    0.4933: real time    0.4961

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2056997E+01  (-0.7728522E+00)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7328474 magnetization 

 Broyden mixing:
  rms(total) = 0.31741E+00    rms(broyden)= 0.31689E+00
  rms(prec ) = 0.33584E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9633
  0.9633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -502.94682494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.07631177
  PAW double counting   =       450.63273979     -453.07127994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.48770092
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.00770896 eV

  energy without entropy =      -15.00770896  energy(sigma->0) =      -15.00770896


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2110: real time    0.2115
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0375: real time    0.0375
  RMM-DIIS:  cpu time    0.1540: real time    0.1541
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0192: real time    0.0192
    --------------------------------------------
      LOOP:  cpu time    0.4858: real time    0.4877

 eigenvalue-minimisations  :    17
 total energy-change (2. order) : 0.1200300E+00  (-0.4128879E-01)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7115610 magnetization 

 Broyden mixing:
  rms(total) = 0.21450E+00    rms(broyden)= 0.21445E+00
  rms(prec ) = 0.22556E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6718
  1.2133  2.1303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -507.74419187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.32018759
  PAW double counting   =       499.90823403     -502.31238025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -115.84857373
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.88767895 eV

  energy without entropy =      -14.88767895  energy(sigma->0) =      -14.88767895


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2104
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1451: real time    0.1451
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0193: real time    0.0194
    --------------------------------------------
      LOOP:  cpu time    0.4755: real time    0.4767

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.6826483E-01  (-0.1905099E-01)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7255352 magnetization 

 Broyden mixing:
  rms(total) = 0.63674E-01    rms(broyden)= 0.63646E-01
  rms(prec ) = 0.73664E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5065
  2.4368  1.0414  1.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -509.89789969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.39828948
  PAW double counting   =       557.18455465     -559.44549472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.84790911
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.81941412 eV

  energy without entropy =      -14.81941412  energy(sigma->0) =      -14.81941412


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1455: real time    0.1455
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0196: real time    0.0197
    --------------------------------------------
      LOOP:  cpu time    0.4756: real time    0.4771

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1549745E-01  (-0.7158979E-02)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7144388 magnetization 

 Broyden mixing:
  rms(total) = 0.15247E-01    rms(broyden)= 0.15203E-01
  rms(prec ) = 0.23204E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9319
  2.8452  2.8452  1.0186  1.0186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -512.86383647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55491287
  PAW double counting   =       567.04241853     -569.33728532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.98917156
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.80391667 eV

  energy without entropy =      -14.80391667  energy(sigma->0) =      -14.80391667


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2099
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1457: real time    0.1457
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    0.4763: real time    0.4775

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1275917E-01  (-0.3270776E-02)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7085021 magnetization 

 Broyden mixing:
  rms(total) = 0.30363E-01    rms(broyden)= 0.30350E-01
  rms(prec ) = 0.33101E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7346
  3.1937  2.4312  1.0227  1.0227  1.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.53569127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60851063
  PAW double counting   =       557.51807866     -559.82421306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.37240606
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.81667584 eV

  energy without entropy =      -14.81667584  energy(sigma->0) =      -14.81667584


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2092: real time    0.2096
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1458: real time    0.1458
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    0.4759: real time    0.4777

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1892908E-03  (-0.8739448E-03)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7118863 magnetization 

 Broyden mixing:
  rms(total) = 0.45313E-02    rms(broyden)= 0.45168E-02
  rms(prec ) = 0.79317E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1046
  3.8931  3.1833  2.4683  1.0611  1.0611  0.9607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -513.96961838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.57058649
  PAW double counting   =       558.98872381     -561.27465113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.92095121
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.81686513 eV

  energy without entropy =      -14.81686513  energy(sigma->0) =      -14.81686513


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2099
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1459: real time    0.1460
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0609: real time    0.0612
    MIXING:  cpu time    0.0203: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    0.4761: real time    0.4776

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7568647E-02  (-0.5420389E-03)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7143567 magnetization 

 Broyden mixing:
  rms(total) = 0.13751E-01    rms(broyden)= 0.13745E-01
  rms(prec ) = 0.14994E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9970
  4.5041  2.8224  2.5358  0.9903  0.9903  1.0679  1.0679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -513.75608870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54183799
  PAW double counting   =       558.87511355     -561.15446939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.11987251
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82443377 eV

  energy without entropy =      -14.82443377  energy(sigma->0) =      -14.82443377


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2100
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1458: real time    0.1458
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    0.4770: real time    0.4782

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2411328E-03  (-0.8994045E-04)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7132250 magnetization 

 Broyden mixing:
  rms(total) = 0.60918E-02    rms(broyden)= 0.60910E-02
  rms(prec ) = 0.68631E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3175
  6.0370  2.9848  2.9848  2.3807  1.0883  1.0883  0.9688  1.0074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.04824822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55555943
  PAW double counting   =       558.99306859     -561.27678233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.83731765
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82467491 eV

  energy without entropy =      -14.82467491  energy(sigma->0) =      -14.82467491


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1450: real time    0.1453
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    0.4764: real time    0.4779

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2351871E-02  (-0.3784753E-03)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7107989 magnetization 

 Broyden mixing:
  rms(total) = 0.81124E-02    rms(broyden)= 0.81056E-02
  rms(prec ) = 0.87716E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1730
  6.5060  3.2573  2.4764  2.4764  1.0912  1.0912  0.9580  0.9580  0.7431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.43047421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.57123438
  PAW double counting   =       559.23261165     -561.52293914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.46650474
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82702678 eV

  energy without entropy =      -14.82702678  energy(sigma->0) =      -14.82702678


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2095: real time    0.2097
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1478: real time    0.1478
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0219: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    0.4800: real time    0.4814

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4692060E-04  (-0.1631366E-04)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7110270 magnetization 

 Broyden mixing:
  rms(total) = 0.56052E-02    rms(broyden)= 0.56051E-02
  rms(prec ) = 0.60804E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3714
  6.9277  3.9763  3.0680  2.3658  1.6216  1.6216  1.0840  1.0840  0.9182  1.0468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.30398750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56431025
  PAW double counting   =       559.02469178     -561.31284548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.58819419
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82697986 eV

  energy without entropy =      -14.82697986  energy(sigma->0) =      -14.82697986


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1452: real time    0.1461
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0220: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time    0.4768: real time    0.4790

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5622363E-03  (-0.2211366E-03)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7130260 magnetization 

 Broyden mixing:
  rms(total) = 0.60516E-02    rms(broyden)= 0.60460E-02
  rms(prec ) = 0.65155E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3198
  7.5089  4.6558  2.7663  2.3322  2.3322  1.1307  1.1307  0.9832  0.9832  0.8686
  0.8260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -513.98617388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54625725
  PAW double counting   =       558.48431287     -560.76620794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.89477567
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82754209 eV

  energy without entropy =      -14.82754209  energy(sigma->0) =      -14.82754209


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.2149: real time    0.2149
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1469: real time    0.1472
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0225: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time    0.4857: real time    0.4872

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5360745E-05  (-0.3439425E-05)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7128853 magnetization 

 Broyden mixing:
  rms(total) = 0.46359E-02    rms(broyden)= 0.46358E-02
  rms(prec ) = 0.50120E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2737
  7.6176  4.5240  2.8871  2.5135  1.8625  1.3399  1.3399  1.0804  1.0804  1.1656
  0.9723  0.9015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.04177581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54940567
  PAW double counting   =       558.66022728     -560.94341901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84102013
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82753673 eV

  energy without entropy =      -14.82753673  energy(sigma->0) =      -14.82753673


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.2113: real time    0.2113
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0374: real time    0.0376
  RMM-DIIS:  cpu time    0.1458: real time    0.1458
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0227: real time    0.0227
    --------------------------------------------
      LOOP:  cpu time    0.4811: real time    0.4837

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4220519E-04  (-0.6446782E-04)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7117939 magnetization 

 Broyden mixing:
  rms(total) = 0.16802E-02    rms(broyden)= 0.16743E-02
  rms(prec ) = 0.18073E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3512
  8.4112  4.6769  3.5796  2.5341  1.9906  1.8233  1.3008  1.3008  1.0551  1.0551
  0.9245  0.9569  0.9569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.22268901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55905629
  PAW double counting   =       558.90890662     -561.19543082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66646731
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82757894 eV

  energy without entropy =      -14.82757894  energy(sigma->0) =      -14.82757894


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2102
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1534: real time    0.1536
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0618
    MIXING:  cpu time    0.0229: real time    0.0229
    --------------------------------------------
      LOOP:  cpu time    0.4870: real time    0.4887

 eigenvalue-minimisations  :    17
 total energy-change (2. order) :-0.6289294E-04  (-0.1154905E-05)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7117006 magnetization 

 Broyden mixing:
  rms(total) = 0.18870E-02    rms(broyden)= 0.18866E-02
  rms(prec ) = 0.20460E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4377
  8.8873  5.3630  3.9108  2.7527  2.4187  1.8571  1.2726  1.2726  1.0836  1.0836
  1.2685  0.9008  1.0630  0.9930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.22390414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55897487
  PAW double counting   =       558.93981604     -561.22621854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66535535
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82764183 eV

  energy without entropy =      -14.82764183  energy(sigma->0) =      -14.82764183


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1454: real time    0.1454
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0235: real time    0.0235
    --------------------------------------------
      LOOP:  cpu time    0.4786: real time    0.4801

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2185134E-04  (-0.8054023E-06)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7118179 magnetization 

 Broyden mixing:
  rms(total) = 0.11854E-02    rms(broyden)= 0.11854E-02
  rms(prec ) = 0.12842E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4470
  8.9608  6.1072  3.5954  3.2548  2.4854  1.6935  1.6935  1.4206  1.4206  1.0759
  1.0759  0.9010  1.0056  1.0075  1.0075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.19866044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55754868
  PAW double counting   =       558.91545754     -561.20150422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.68955052
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82766368 eV

  energy without entropy =      -14.82766368  energy(sigma->0) =      -14.82766368


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2097
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1456: real time    0.1456
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0239: real time    0.0239
    --------------------------------------------
      LOOP:  cpu time    0.4796: real time    0.4809

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1624649E-04  (-0.3831780E-05)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120778 magnetization 

 Broyden mixing:
  rms(total) = 0.27344E-03    rms(broyden)= 0.27107E-03
  rms(prec ) = 0.29616E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4377
  9.1470  6.3197  3.9493  3.1554  2.5309  2.5309  1.3941  1.3941  1.3627  1.3627
  1.0802  1.0802  0.9965  0.9965  0.8835  0.8192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.15358817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55508884
  PAW double counting   =       558.83796511     -561.12330144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.73288955
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767993 eV

  energy without entropy =      -14.82767993  energy(sigma->0) =      -14.82767993


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2100
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1472: real time    0.1472
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0245: real time    0.0245
    --------------------------------------------
      LOOP:  cpu time    0.4813: real time    0.4828

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7210922E-05  (-0.6200959E-07)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120833 magnetization 

 Broyden mixing:
  rms(total) = 0.23579E-03    rms(broyden)= 0.23569E-03
  rms(prec ) = 0.25795E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5207
  9.3898  6.9206  4.3002  3.7542  2.6315  2.4776  2.1100  1.4406  1.4406  1.2430
  1.2430  1.0663  1.0663  0.9847  0.9198  0.9320  0.9320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.15817060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55532691
  PAW double counting   =       558.84020195     -561.12560051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.72849018
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768714 eV

  energy without entropy =      -14.82768714  energy(sigma->0) =      -14.82768714


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2101
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1460: real time    0.1460
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0250: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    0.4816: real time    0.4833

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6131245E-05  (-0.7660030E-07)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120488 magnetization 

 Broyden mixing:
  rms(total) = 0.41180E-04    rms(broyden)= 0.41039E-04
  rms(prec ) = 0.44094E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4908
  9.5479  6.9470  4.8903  3.1596  3.1596  2.4147  2.4147  1.4548  1.4548  1.2536
  1.2536  1.0752  1.0752  1.0024  1.0024  0.9394  0.8942  0.8942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.16659517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55579220
  PAW double counting   =       558.85815528     -561.14360797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.72048290
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769327 eV

  energy without entropy =      -14.82769327  energy(sigma->0) =      -14.82769327


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.1990: real time    0.2149
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0361: real time    0.0371
  RMM-DIIS:  cpu time    0.1284: real time    0.1377
    ORTHCH:  cpu time    0.0008: real time    0.0048
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0573: real time    0.0590
    MIXING:  cpu time    0.0251: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time    0.4486: real time    0.4829

 eigenvalue-minimisations  :    14
 total energy-change (2. order) :-0.9113159E-06  (-0.3143064E-08)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120444 magnetization 

 Broyden mixing:
  rms(total) = 0.24535E-04    rms(broyden)= 0.24503E-04
  rms(prec ) = 0.26009E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5141
  9.6564  7.0835  5.0140  3.4602  2.6636  2.6636  2.5780  2.3251  1.4474  1.4474
  1.3768  1.0689  1.0689  1.1818  0.9995  0.9995  0.9995  0.8871  0.8461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.16720540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55582459
  PAW double counting   =       558.85822492     -561.14368765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71989593
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769418 eV

  energy without entropy =      -14.82769418  energy(sigma->0) =      -14.82769418


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.2068: real time    0.2195
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0375: real time    0.0420
  RMM-DIIS:  cpu time    0.1288: real time    0.1362
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0577: real time    0.0641
    MIXING:  cpu time    0.0257: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.4587: real time    0.4917

 eigenvalue-minimisations  :    14
 total energy-change (2. order) :-0.8164882E-06  (-0.2431333E-08)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120503 magnetization 

 Broyden mixing:
  rms(total) = 0.51892E-04    rms(broyden)= 0.51885E-04
  rms(prec ) = 0.56566E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5105
  9.7507  7.1760  5.4104  3.9002  2.9201  2.9201  2.5348  2.2841  1.4521  1.4521
  1.2801  1.2801  1.0743  1.0743  1.0070  1.0070  0.9655  0.9655  0.8777  0.8777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.16531020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55571339
  PAW double counting   =       558.85331843     -561.13878788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.72167403
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769500 eV

  energy without entropy =      -14.82769500  energy(sigma->0) =      -14.82769500


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.2084: real time    0.2111
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1373: real time    0.1373
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0266: real time    0.0266
    --------------------------------------------
      LOOP:  cpu time    0.4723: real time    0.4761

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.2725652E-06  (-0.3220521E-08)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120429 magnetization 

 Broyden mixing:
  rms(total) = 0.93431E-05    rms(broyden)= 0.92969E-05
  rms(prec ) = 0.10269E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4975
  9.7732  7.2929  5.6486  4.1405  3.3997  2.6098  2.6098  2.2380  1.4589  1.4589
  1.5238  1.5238  1.0711  1.0711  1.1200  0.9924  0.9637  0.9637  0.9141  0.8369
  0.8369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.16699340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55580345
  PAW double counting   =       558.85640196     -561.14189548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.72005708
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769527 eV

  energy without entropy =      -14.82769527  energy(sigma->0) =      -14.82769527


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2102
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1126: real time    0.1127
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0617
    MIXING:  cpu time    0.0267: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    0.4499: real time    0.4515

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.3138433E-06  (-0.8821939E-09)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120401 magnetization 

 Broyden mixing:
  rms(total) = 0.95835E-05    rms(broyden)= 0.95697E-05
  rms(prec ) = 0.10338E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4944
  9.7804  7.4514  5.6846  4.5171  3.1585  3.0619  2.4149  2.2869  2.2869  1.4500
  1.4500  1.2985  1.2985  1.0724  1.0724  1.0668  1.0668  0.9563  0.9456  0.9034
  0.9034  0.7501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.16761216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55583627
  PAW double counting   =       558.85767099     -561.14316592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71947004
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769559 eV

  energy without entropy =      -14.82769559  energy(sigma->0) =      -14.82769559


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.2090: real time    0.2092
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0366: real time    0.0366
  RMM-DIIS:  cpu time    0.1134: real time    0.1134
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0273: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    0.4501: real time    0.4522

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.8172873E-07  (-0.1584013E-09)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120394 magnetization 

 Broyden mixing:
  rms(total) = 0.10531E-04    rms(broyden)= 0.10529E-04
  rms(prec ) = 0.11453E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5140
  9.7768  7.6547  5.4609  5.2727  3.3577  3.3577  2.6113  2.6113  2.3599  1.4557
  1.4557  1.3352  1.3352  1.0716  1.0716  0.9727  0.9727  1.0499  1.0499  0.9467
  0.9467  0.8475  0.8475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.16760318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55583651
  PAW double counting   =       558.85811748     -561.14361060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71948116
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769567 eV

  energy without entropy =      -14.82769567  energy(sigma->0) =      -14.82769567


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1128: real time    0.1129
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    0.4511: real time    0.4525

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1651368E-06  (-0.3267697E-09)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120413 magnetization 

 Broyden mixing:
  rms(total) = 0.40509E-05    rms(broyden)= 0.40445E-05
  rms(prec ) = 0.42824E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5035
  9.7990  7.8271  6.1599  5.1941  3.4723  3.4723  2.6040  2.5794  1.9673  1.4541
  1.4541  1.4561  1.4561  1.4482  1.0703  1.0703  1.1616  1.0044  1.0044  0.9463
  0.9463  0.9051  0.8157  0.8157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.16703210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55580708
  PAW double counting   =       558.85748301     -561.14296582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.72003328
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769583 eV

  energy without entropy =      -14.82769583  energy(sigma->0) =      -14.82769583


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2100
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1000: real time    0.1000
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0289: real time    0.0292
    --------------------------------------------
      LOOP:  cpu time    0.4393: real time    0.4406

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.2372798E-07  (-0.1264411E-10)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120412 magnetization 

 Broyden mixing:
  rms(total) = 0.22168E-05    rms(broyden)= 0.22163E-05
  rms(prec ) = 0.23956E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5124
  9.8249  7.9267  6.4776  5.1564  3.7834  3.0580  3.0580  2.5547  2.0253  2.0253
  1.4540  1.4540  1.4823  1.4823  1.3314  1.0702  1.0702  1.0465  1.0465  0.9777
  0.9777  0.9161  0.9161  0.8905  0.8044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.16709525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55580974
  PAW double counting   =       558.85729915     -561.14278477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71996999
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769586 eV

  energy without entropy =      -14.82769586  energy(sigma->0) =      -14.82769586


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  36)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.0956: real time    0.0956
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0287: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.4348: real time    0.4363

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.1918164E-07  ( 0.0000000E+00)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120412 magnetization 

 Broyden mixing:
  rms(total) = 0.49911E-06    rms(broyden)= 0.49820E-06
  rms(prec ) = 0.54236E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5078
  9.8417  8.1369  6.7585  5.2383  4.1822  3.1487  3.1487  2.5056  2.5056  1.8202
  1.4545  1.4545  1.3988  1.3988  1.4378  1.0703  1.0703  1.1273  1.1273  0.9801
  0.9589  0.9589  0.8915  0.8915  0.8483  0.8483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.16721434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55581608
  PAW double counting   =       558.85740585     -561.14289362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71985512
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769588 eV

  energy without entropy =      -14.82769588  energy(sigma->0) =      -14.82769588


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  37)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2098
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1091: real time    0.1091
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3577: real time    0.3589

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.7232359E-08  (-0.3556977E-10)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120412 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.18733032
  -Hartree energ DENC   =      -514.16724799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55581812
  PAW double counting   =       558.85754994     -561.14303837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71982287
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769588 eV

  energy without entropy =      -14.82769588  energy(sigma->0) =      -14.82769588


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.1374       2 -44.1377       3 -81.5618
 
 
 
 E-fermi :  -6.8772     XC(G=0):  -0.0942     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0741      2.00000
      2     -13.1583      2.00000
      3      -9.2837      2.00000
      4      -7.3438      2.00000
      5      -0.9850      0.00000
      6       0.0147      0.00000
      7       0.2481      0.00000
      8       0.3247      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.206  -3.880  -0.001   0.000  -0.002
 -3.880  -6.745  -0.004   0.000  -0.008
 -0.001  -0.004  -0.322  -0.000   0.004
  0.000   0.000  -0.000  -0.324  -0.000
 -0.002  -0.008   0.004  -0.000  -0.316
 total augmentation occupancy for first ion, spin component:           1
  4.101  -0.892   0.321  -0.000   0.655
 -0.892   0.238  -0.073   0.000  -0.138
  0.321  -0.073   0.047  -0.000   0.043
 -0.000   0.000  -0.000   0.038  -0.000
  0.655  -0.138   0.043  -0.000   0.108


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.0272: real time    0.0272
    FORNL :  cpu time    0.0511: real time    0.0511
    STRESS:  cpu time    0.1851: real time    0.1851
    FORCOR:  cpu time    0.1677: real time    0.1679
    FORHAR:  cpu time    0.1917: real time    0.1920
    MIXING:  cpu time    0.0298: real time    0.0298
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      97.75323    45.25082   -21.81671    -9.80809    -0.00000     0.00000
  Hartree   181.20382   172.41515   160.54818    -1.63842    -0.00000    -0.00000
  E(xc)     -34.62492   -34.62513   -34.62559    -0.00004    -0.00000    -0.00000
  Local    -355.19229  -308.67242  -250.43733     8.68178    -0.00000    -0.00000
  n-local   -28.70689   -29.46320   -29.29889    -0.14126    -0.00000    -0.00000
  augment     6.56742     7.54908     9.04269     0.18397     0.00000     0.00000
  Kinetic   132.25881   146.73496   165.69380     2.70948     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.71330    -0.78322    -0.86635    -0.01258    -0.00000     0.00000
  in kB      -0.14285    -0.15686    -0.17351    -0.00252    -0.00000     0.00000
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.796E+02 0.369E+02 -.607E-08   -.867E+02 -.403E+02 0.233E-18   0.720E+01 0.338E+01 -.102E-08   0.568E-05 0.430E-05 0.441E-08
   -.616E+02 0.625E+02 -.182E-07   0.671E+02 -.682E+02 0.166E-17   -.556E+01 0.569E+01 -.113E-08   -.381E-05 0.601E-05 0.377E-08
   -.108E+02 -.599E+02 0.164E-06   0.196E+02 0.108E+03 -.104E-16   -.880E+01 -.486E+02 -.175E-06   0.362E-05 0.206E-04 0.186E-06
 -----------------------------------------------------------------------------------------------
   0.716E+01 0.395E+02 0.140E-06   0.000E+00 0.142E-13 -.849E-17   -.716E+01 -.395E+02 -.177E-06   0.549E-05 0.310E-04 0.194E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.91352     10.00000         0.020672      0.015140     -0.000000
     10.76305      9.63739     10.00000        -0.013373      0.020664     -0.000000
     10.10580     10.35764     10.00000        -0.007299     -0.035804      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000342     -0.000036      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82769588 eV

  energy  without entropy=      -14.82769588  energy(sigma->0) =      -14.82769588
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2162: real time    0.2169


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.71330     -0.01258      0.00000
     -0.01258     -0.78322     -0.00000
      0.00000     -0.00000     -0.86635
  FORCES: max atom, RMS     0.036541    0.029426
  FORCE total and by dimension    0.050967    0.035804
  Stress total and by dimension    1.368616    0.866348
 Finite differences:
   Step               POTIM =   1.500000000000000E-002
   Degrees of freedom DOF   =            9
    WAVPRE:  cpu time    0.1537: real time    0.1538
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0002: real time    0.0002

 real space projection operators:
  total allocation   :        561.79 KBytes
  max/ min on nodes  :         35.95          0.00

    ORTHCH:  cpu time    0.0177: real time    0.0177
     LOOP+:  cpu time   16.5836: real time   16.7133


----------------------------------------- Iteration    2(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2108
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1745: real time    0.1749
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0190: real time    0.0190
    --------------------------------------------
      LOOP:  cpu time    0.4679: real time    0.4718

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4119626E-02  (-0.8390251E-02)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7162189 magnetization 

 Broyden mixing:
  rms(total) = 0.15597E-01    rms(broyden)= 0.15582E-01
  rms(prec ) = 0.16397E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -514.83886564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58792986
  PAW double counting   =       558.85751068     -561.14299912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.39279286
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82357625 eV

  energy without entropy =      -14.82357625  energy(sigma->0) =      -14.82357625


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2102
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0379: real time    0.0379
  RMM-DIIS:  cpu time    0.1555: real time    0.1555
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0623: real time    0.0623
    MIXING:  cpu time    0.0191: real time    0.0191
    --------------------------------------------
      LOOP:  cpu time    0.4871: real time    0.4888

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3374850E-03  (-0.2142650E-03)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7152459 magnetization 

 Broyden mixing:
  rms(total) = 0.81319E-02    rms(broyden)= 0.81226E-02
  rms(prec ) = 0.84021E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5477
  1.5477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.12373519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60442397
  PAW double counting   =       560.90348033     -563.19506690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.11798179
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82323877 eV

  energy without entropy =      -14.82323877  energy(sigma->0) =      -14.82323877


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2109: real time    0.2110
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0375: real time    0.0375
  RMM-DIIS:  cpu time    0.1450: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0175: real time    0.0175
    --------------------------------------------
      LOOP:  cpu time    0.4740: real time    0.4753

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1467441E-04  (-0.3685897E-04)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7145836 magnetization 

 Broyden mixing:
  rms(total) = 0.33508E-02    rms(broyden)= 0.33477E-02
  rms(prec ) = 0.34863E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6807
  1.6807  1.6807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.22628330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.61049108
  PAW double counting   =       562.40013949     -564.69160931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.02160287
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82322409 eV

  energy without entropy =      -14.82322409  energy(sigma->0) =      -14.82322409


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2099
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1451: real time    0.1454
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0181: real time    0.0181
    --------------------------------------------
      LOOP:  cpu time    0.4735: real time    0.4751

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.9870623E-05  (-0.1314542E-04)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149647 magnetization 

 Broyden mixing:
  rms(total) = 0.15226E-02    rms(broyden)= 0.15219E-02
  rms(prec ) = 0.16121E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4624
  2.3354  0.9313  1.1206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.14778305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60618581
  PAW double counting   =       562.79372494     -565.08709134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.09389140
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82321422 eV

  energy without entropy =      -14.82321422  energy(sigma->0) =      -14.82321422


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2100
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1463: real time    0.1463
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0179: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time    0.4741: real time    0.4756

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4514331E-05  (-0.1000099E-05)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7148755 magnetization 

 Broyden mixing:
  rms(total) = 0.51338E-03    rms(broyden)= 0.51328E-03
  rms(prec ) = 0.56688E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6248
  2.3368  1.5952  1.5952  0.9722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.17401659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60773449
  PAW double counting   =       563.07613280     -565.36937757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.06933267
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82321873 eV

  energy without entropy =      -14.82321873  energy(sigma->0) =      -14.82321873


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2094: real time    0.2095
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0373: real time    0.0374
  RMM-DIIS:  cpu time    0.1452: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0183: real time    0.0183
    --------------------------------------------
      LOOP:  cpu time    0.4743: real time    0.4764

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1168655E-04  (-0.2164656E-05)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7146797 magnetization 

 Broyden mixing:
  rms(total) = 0.72043E-03    rms(broyden)= 0.71989E-03
  rms(prec ) = 0.78078E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4916
  2.3582  2.3041  1.0507  0.8725  0.8725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.19452451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60890438
  PAW double counting   =       563.15150405     -565.44533029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.04942487
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82323042 eV

  energy without entropy =      -14.82323042  energy(sigma->0) =      -14.82323042


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2095: real time    0.2100
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0368: real time    0.0369
  RMM-DIIS:  cpu time    0.1451: real time    0.1451
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0184: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time    0.4729: real time    0.4748

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1887072E-05  (-0.3747544E-06)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7147540 magnetization 

 Broyden mixing:
  rms(total) = 0.20072E-03    rms(broyden)= 0.20063E-03
  rms(prec ) = 0.23498E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4628
  2.5018  1.9457  1.3496  0.9484  1.0156  1.0156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.17767178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60795609
  PAW double counting   =       563.13241712     -565.42588655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.06568801
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82323231 eV

  energy without entropy =      -14.82323231  energy(sigma->0) =      -14.82323231


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2102
    SETDIJ:  cpu time    0.0011: real time    0.0010
    EDDIAG:  cpu time    0.0375: real time    0.0375
  RMM-DIIS:  cpu time    0.1449: real time    0.1449
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0187: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4751: real time    0.4764

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3917018E-05  (-0.1931160E-06)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7148053 magnetization 

 Broyden mixing:
  rms(total) = 0.11068E-03    rms(broyden)= 0.11041E-03
  rms(prec ) = 0.13768E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6325
  3.0818  2.4038  1.9214  1.0092  1.0092  1.0459  0.9562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.17019682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60754634
  PAW double counting   =       563.12439124     -565.41770338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.07291442
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82323623 eV

  energy without entropy =      -14.82323623  energy(sigma->0) =      -14.82323623


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2098
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1378: real time    0.1378
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0190: real time    0.0190
    --------------------------------------------
      LOOP:  cpu time    0.4671: real time    0.4685

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.6645748E-05  (-0.6469821E-07)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7148076 magnetization 

 Broyden mixing:
  rms(total) = 0.82840E-04    rms(broyden)= 0.82823E-04
  rms(prec ) = 0.97360E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6849
  3.5834  2.2475  1.7988  1.7988  1.0444  1.0444  0.9808  0.9808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.16954511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60752868
  PAW double counting   =       563.12654014     -565.41986120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.07354620
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82324287 eV

  energy without entropy =      -14.82324287  energy(sigma->0) =      -14.82324287


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0372: real time    0.0372
  RMM-DIIS:  cpu time    0.1372: real time    0.1373
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0195: real time    0.0195
    --------------------------------------------
      LOOP:  cpu time    0.4675: real time    0.4690

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.2875248E-05  (-0.2375191E-07)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7148012 magnetization 

 Broyden mixing:
  rms(total) = 0.40047E-04    rms(broyden)= 0.40036E-04
  rms(prec ) = 0.49863E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9072
  5.0363  2.7261  2.4135  1.8663  1.0322  1.0322  1.1171  1.0237  0.9172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.17102181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60761160
  PAW double counting   =       563.13064767     -565.42399869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.07212534
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82324575 eV

  energy without entropy =      -14.82324575  energy(sigma->0) =      -14.82324575


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2099
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1454: real time    0.1454
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0197: real time    0.0197
    --------------------------------------------
      LOOP:  cpu time    0.4755: real time    0.4768

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2625642E-05  (-0.2951838E-07)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7147895 magnetization 

 Broyden mixing:
  rms(total) = 0.31758E-04    rms(broyden)= 0.31713E-04
  rms(prec ) = 0.35922E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9835
  5.7893  2.8164  2.1613  2.1613  1.9029  1.0388  1.0388  0.9058  1.0100  1.0100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.17312424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60772837
  PAW double counting   =       563.13162684     -565.42501837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.07010179
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82324837 eV

  energy without entropy =      -14.82324837  energy(sigma->0) =      -14.82324837


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1297: real time    0.1298
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0203: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    0.4611: real time    0.4626

 eigenvalue-minimisations  :    14
 total energy-change (2. order) :-0.7550750E-06  (-0.3992046E-08)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7147922 magnetization 

 Broyden mixing:
  rms(total) = 0.93289E-05    rms(broyden)= 0.93222E-05
  rms(prec ) = 0.12219E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1118
  7.0181  3.4569  2.5244  2.2643  1.7616  1.0379  1.0379  1.1726  1.0804  0.9879
  0.8875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.17222802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60767712
  PAW double counting   =       563.12905487     -565.42243164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.07096228
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82324913 eV

  energy without entropy =      -14.82324913  energy(sigma->0) =      -14.82324913


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2099
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0374: real time    0.0374
  RMM-DIIS:  cpu time    0.1194: real time    0.1195
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    0.4505: real time    0.4520

 eigenvalue-minimisations  :    13
 total energy-change (2. order) :-0.5521568E-06  (-0.2164253E-08)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7147930 magnetization 

 Broyden mixing:
  rms(total) = 0.52401E-05    rms(broyden)= 0.52385E-05
  rms(prec ) = 0.66776E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2609
  7.7698  4.1689  2.5826  2.4071  2.4071  1.7649  1.0393  1.0393  1.0486  1.0486
  0.9669  0.8878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.17225189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60767786
  PAW double counting   =       563.12949236     -565.42287189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.07093695
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82324968 eV

  energy without entropy =      -14.82324968  energy(sigma->0) =      -14.82324968


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2097
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1125: real time    0.1125
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    0.4440: real time    0.4452

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.3233056E-06  (-0.6867253E-09)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7147942 magnetization 

 Broyden mixing:
  rms(total) = 0.37302E-05    rms(broyden)= 0.37253E-05
  rms(prec ) = 0.43388E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2305
  8.3160  4.3476  2.8502  2.2913  2.2913  1.8340  1.0382  1.0382  1.0956  1.0956
  0.9733  0.9400  0.8846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.17203721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60766606
  PAW double counting   =       563.12954419     -565.42291692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.07114695
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82325000 eV

  energy without entropy =      -14.82325000  energy(sigma->0) =      -14.82325000


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2092: real time    0.2095
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0367: real time    0.0369
  RMM-DIIS:  cpu time    0.1083: real time    0.1083
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    0.4388: real time    0.4408

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.1021204E-06  (-0.2243219E-09)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7147948 magnetization 

 Broyden mixing:
  rms(total) = 0.60081E-05    rms(broyden)= 0.60069E-05
  rms(prec ) = 0.65799E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3039
  8.6638  4.8855  2.9245  2.3145  2.3145  2.3374  1.8063  1.0393  1.0393  0.8883
  1.0192  1.0192  1.0011  1.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.17196046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60766164
  PAW double counting   =       563.12938461     -565.42275524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.07122148
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82325010 eV

  energy without entropy =      -14.82325010  energy(sigma->0) =      -14.82325010


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2095: real time    0.2095
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1133: real time    0.1133
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    0.4451: real time    0.4464

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1237610E-06  (-0.1158611E-09)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7147942 magnetization 

 Broyden mixing:
  rms(total) = 0.10409E-05    rms(broyden)= 0.10349E-05
  rms(prec ) = 0.12416E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3339
  9.0162  5.5116  3.4726  2.6423  2.3063  2.3063  1.8740  1.0400  1.0400  1.0074
  1.0074  0.8970  0.9325  0.9775  0.9775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.17217917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60767352
  PAW double counting   =       563.12969725     -565.42307258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.07101007
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82325023 eV

  energy without entropy =      -14.82325023  energy(sigma->0) =      -14.82325023


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2094: real time    0.2097
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0374: real time    0.0374
  RMM-DIIS:  cpu time    0.1000: real time    0.1000
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0224: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time    0.4328: real time    0.4343

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.4479307E-07  (-0.2789946E-10)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7147940 magnetization 

 Broyden mixing:
  rms(total) = 0.40435E-06    rms(broyden)= 0.39504E-06
  rms(prec ) = 0.54020E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2826
  9.0848  5.6630  3.5706  2.6629  2.3793  2.3793  1.8608  1.0395  1.0395  1.0321
  1.0321  1.0089  1.0089  0.9828  0.9460  0.8310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.17221511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60767546
  PAW double counting   =       563.12967884     -565.42305461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.07097567
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82325027 eV

  energy without entropy =      -14.82325027  energy(sigma->0) =      -14.82325027


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2100
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0374: real time    0.0374
  RMM-DIIS:  cpu time    0.1046: real time    0.1046
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0226: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time    0.4383: real time    0.4397

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.2771907E-07  (-0.2372147E-10)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7147937 magnetization 

 Broyden mixing:
  rms(total) = 0.15666E-05    rms(broyden)= 0.15637E-05
  rms(prec ) = 0.16927E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3693
  9.4463  6.3084  4.0437  2.8641  2.4088  2.4088  2.4006  1.8689  1.0397  1.0397
  1.0381  1.0381  1.0108  1.0108  0.9084  0.9084  0.5343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.17224455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60767699
  PAW double counting   =       563.12969186     -565.42306802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.07094740
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82325030 eV

  energy without entropy =      -14.82325030  energy(sigma->0) =      -14.82325030


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2101
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0374: real time    0.0374
  RMM-DIIS:  cpu time    0.1059: real time    0.1060
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0230: real time    0.0230
    --------------------------------------------
      LOOP:  cpu time    0.4396: real time    0.4410

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.1742956E-07  ( 0.0000000E+00)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7147937 magnetization 

 Broyden mixing:
  rms(total) = 0.10515E-05    rms(broyden)= 0.10514E-05
  rms(prec ) = 0.11289E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3798
  9.6175  6.7045  4.4794  3.1205  2.4990  2.4357  2.4357  1.8377  1.0396  1.0396
  1.0419  1.0419  1.0353  1.0353  0.8963  0.9342  0.9342  0.7083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.17221237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60767515
  PAW double counting   =       563.12959426     -565.42296926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.07097892
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82325032 eV

  energy without entropy =      -14.82325032  energy(sigma->0) =      -14.82325032


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2100
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0374: real time    0.0374
  RMM-DIIS:  cpu time    0.0955: real time    0.0955
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3450: real time    0.3462

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.4992330E-08  ( 0.0000000E+00)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7147937 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.50392586
  -Hartree energ DENC   =      -515.17217935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60767329
  PAW double counting   =       563.12954990     -565.42292418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.07101080
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82325032 eV

  energy without entropy =      -14.82325032  energy(sigma->0) =      -14.82325032


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.3182       2 -44.1472       3 -81.5737
 
 
 
 E-fermi :  -6.8980     XC(G=0):  -0.0941     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1586      2.00000
      2     -13.2014      2.00000
      3      -9.3138      2.00000
      4      -7.3617      2.00000
      5      -0.9652      0.00000
      6       0.0152      0.00000
      7       0.2523      0.00000
      8       0.3250      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.207  -3.883  -0.001   0.000  -0.002
 -3.883  -6.751  -0.004   0.000  -0.008
 -0.001  -0.004  -0.320  -0.000   0.004
  0.000   0.000  -0.000  -0.323  -0.000
 -0.002  -0.008   0.004  -0.000  -0.314
 total augmentation occupancy for first ion, spin component:           1
  4.169  -0.903   0.344   0.000   0.685
 -0.903   0.243  -0.077  -0.000  -0.142
  0.344  -0.077   0.052  -0.000   0.047
  0.000  -0.000  -0.000   0.041   0.000
  0.685  -0.142   0.047   0.000   0.117


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.0266: real time    0.0266
    FORNL :  cpu time    0.0505: real time    0.0505
    STRESS:  cpu time    0.1814: real time    0.1817
    FORCOR:  cpu time    0.1670: real time    0.1670
    FORHAR:  cpu time    0.1912: real time    0.1912
    MIXING:  cpu time    0.0254: real time    0.0254
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      98.28554    46.03474   -21.81632    -8.97094    -0.00000     0.00000
  Hartree   181.39529   172.87183   160.90503    -1.61376    -0.00000    -0.00000
  E(xc)     -34.67684   -34.67701   -34.67746    -0.00007    -0.00000    -0.00000
  Local    -355.56675  -309.79106  -250.92255     8.19042    -0.00000    -0.00000
  n-local   -28.88415   -29.60019   -29.37894    -0.20911    -0.00000    -0.00000
  augment     6.57808     7.56003     9.06137     0.17547     0.00000     0.00000
  Kinetic   132.69990   146.88944   165.93528     2.67116     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14142    -0.68472    -0.86610     0.24318     0.00000     0.00000
  in kB      -0.02832    -0.13713    -0.17346     0.04870     0.00000     0.00000
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.807E+02 0.381E+02 -.109E-07   -.888E+02 -.420E+02 -.178E-18   0.753E+01 0.361E+01 -.149E-08   0.183E-05 0.162E-05 0.445E-08
   -.616E+02 0.626E+02 -.127E-07   0.672E+02 -.682E+02 0.153E-17   -.556E+01 0.569E+01 -.151E-08   -.135E-05 0.196E-05 0.466E-08
   -.119E+02 -.610E+02 0.282E-06   0.216E+02 0.110E+03 -.984E-17   -.905E+01 -.490E+02 -.163E-06   -.349E-05 0.829E-05 0.111E-06
 -----------------------------------------------------------------------------------------------
   0.708E+01 0.397E+02 0.258E-06   0.000E+00 0.000E+00 -.849E-17   -.708E+01 -.397E+02 -.166E-06   -.301E-05 0.119E-04 0.120E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.25274      9.91352     10.00000        -0.622727     -0.261322     -0.000000
     10.76305      9.63739     10.00000         0.025863      0.053232     -0.000000
     10.10580     10.35764     10.00000         0.596864      0.208090      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000562     -0.000054      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82325032 eV

  energy  without entropy=      -14.82325032  energy(sigma->0) =      -14.82325032
 
 d Force =-0.4515410E-02[-0.934E-02, 0.310E-03]  d Energy =-0.4445560E-02-0.698E-04
 d Force =-0.1316670E+01[-0.133E+01,-0.130E+01]  d Ewald  =-0.1316596E+01-0.740E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2126: real time    0.2126


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.14142      0.24318      0.00000
      0.24318     -0.68472      0.00000
      0.00000      0.00000     -0.86610
  FORCES: max atom, RMS     0.675335    0.535141
  FORCE total and by dimension    0.926891    0.622727
  Stress total and by dimension    1.165010    0.866103
 Finite differences progress:
  Degree of freedom:   1/  9
  Displacement:        1/  2
  Total:               1/ 18
    WAVPRE:  cpu time    0.1542: real time    0.1544
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0004: real time    0.0004

 real space projection operators:
  total allocation   :        561.75 KBytes
  max/ min on nodes  :         35.60          0.00

    ORTHCH:  cpu time    0.0176: real time    0.0176
     LOOP+:  cpu time   10.1973: real time   10.2348


----------------------------------------- Iteration    3(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2112: real time    0.2113
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1709: real time    0.1711
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0192: real time    0.0192
    --------------------------------------------
      LOOP:  cpu time    0.4649: real time    0.4661

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1019280E-02  (-0.3280712E-01)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7064090 magnetization 

 Broyden mixing:
  rms(total) = 0.31268E-01    rms(broyden)= 0.31239E-01
  rms(prec ) = 0.32882E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.82907257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54381363
  PAW double counting   =       563.12953245     -565.42290614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.74864478
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82426960 eV

  energy without entropy =      -14.82426960  energy(sigma->0) =      -14.82426960


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2099
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1458: real time    0.1458
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0191: real time    0.0191
    --------------------------------------------
      LOOP:  cpu time    0.4747: real time    0.4761

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1332705E-02  (-0.8338626E-03)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7085753 magnetization 

 Broyden mixing:
  rms(total) = 0.15762E-01    rms(broyden)= 0.15745E-01
  rms(prec ) = 0.16280E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4939
  1.4939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.25523551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51071489
  PAW double counting   =       559.05196214     -561.33329225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.30009398
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82293689 eV

  energy without entropy =      -14.82293689  energy(sigma->0) =      -14.82293689


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1452: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0172: real time    0.0172
    --------------------------------------------
      LOOP:  cpu time    0.4731: real time    0.4742

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1676514E-03  (-0.1198122E-03)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7097368 magnetization 

 Broyden mixing:
  rms(total) = 0.66317E-02    rms(broyden)= 0.66266E-02
  rms(prec ) = 0.68834E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6866
  1.6146  1.7586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.08241375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50035308
  PAW double counting   =       556.27771188     -558.55474410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.46668416
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82276924 eV

  energy without entropy =      -14.82276924  energy(sigma->0) =      -14.82276924


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1453: real time    0.1455
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0175: real time    0.0175
    --------------------------------------------
      LOOP:  cpu time    0.4733: real time    0.4746

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1723082E-04  (-0.3368163E-04)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7091223 magnetization 

 Broyden mixing:
  rms(total) = 0.22983E-02    rms(broyden)= 0.22973E-02
  rms(prec ) = 0.24519E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4926
  2.3753  1.0513  1.0513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.21630032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50762787
  PAW double counting   =       555.26954539     -557.54904903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.33761818
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82278647 eV

  energy without entropy =      -14.82278647  energy(sigma->0) =      -14.82278647


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1467: real time    0.1467
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0182: real time    0.0182
    --------------------------------------------
      LOOP:  cpu time    0.4753: real time    0.4764

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5390033E-05  (-0.2607590E-05)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7092740 magnetization 

 Broyden mixing:
  rms(total) = 0.74434E-03    rms(broyden)= 0.74415E-03
  rms(prec ) = 0.85041E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6576
  2.3290  1.9523  0.9645  1.3848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.17240983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50497371
  PAW double counting   =       554.83012332     -557.10834685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.38014002
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82279186 eV

  energy without entropy =      -14.82279186  energy(sigma->0) =      -14.82279186


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2098
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0418: real time    0.0418
  RMM-DIIS:  cpu time    0.1582: real time    0.1585
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0623
    MIXING:  cpu time    0.0194: real time    0.0194
    --------------------------------------------
      LOOP:  cpu time    0.4936: real time    0.4954

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2807992E-04  (-0.5041260E-05)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7095732 magnetization 

 Broyden mixing:
  rms(total) = 0.12041E-02    rms(broyden)= 0.12033E-02
  rms(prec ) = 0.13091E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5117
  2.4521  2.1561  0.9593  0.9593  1.0315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.14255472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50316861
  PAW double counting   =       554.72648676     -557.00381369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.40911470
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82281994 eV

  energy without entropy =      -14.82281994  energy(sigma->0) =      -14.82281994


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2115: real time    0.2115
    SETDIJ:  cpu time    0.0012: real time    0.0011
    EDDIAG:  cpu time    0.0376: real time    0.0376
  RMM-DIIS:  cpu time    0.1457: real time    0.1457
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0187: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4776: real time    0.4793

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5231209E-05  (-0.1591257E-05)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7094132 magnetization 

 Broyden mixing:
  rms(total) = 0.15532E-03    rms(broyden)= 0.15464E-03
  rms(prec ) = 0.24456E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6558
  2.8389  2.0230  2.0230  1.0007  1.0247  1.0247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.17473683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50497046
  PAW double counting   =       554.76542691     -557.04333438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.37815915
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82282517 eV

  energy without entropy =      -14.82282517  energy(sigma->0) =      -14.82282517


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2099
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1453: real time    0.1457
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0187: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4742: real time    0.4758

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2401610E-04  (-0.6651821E-06)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7093311 magnetization 

 Broyden mixing:
  rms(total) = 0.33034E-03    rms(broyden)= 0.33007E-03
  rms(prec ) = 0.36858E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6630
  3.3602  2.3271  1.9603  1.0076  1.0076  1.0424  0.9358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.18808270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50566469
  PAW double counting   =       554.76878998     -557.04688827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.36534069
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82284919 eV

  energy without entropy =      -14.82284919  energy(sigma->0) =      -14.82284919


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2102
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1461: real time    0.1462
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0191: real time    0.0191
    --------------------------------------------
      LOOP:  cpu time    0.4760: real time    0.4772

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8460921E-05  (-0.9126498E-07)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7093496 magnetization 

 Broyden mixing:
  rms(total) = 0.15569E-03    rms(broyden)= 0.15568E-03
  rms(prec ) = 0.18401E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8920
  3.9971  2.5322  2.5322  2.0254  1.0539  1.0539  1.0021  0.9388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.18275021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50534491
  PAW double counting   =       554.76201936     -557.04006327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.37041625
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82285765 eV

  energy without entropy =      -14.82285765  energy(sigma->0) =      -14.82285765


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2119: real time    0.2122
    SETDIJ:  cpu time    0.0015: real time    0.0015
    EDDIAG:  cpu time    0.0383: real time    0.0383
  RMM-DIIS:  cpu time    0.1462: real time    0.1462
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0197: real time    0.0197
    --------------------------------------------
      LOOP:  cpu time    0.4804: real time    0.4825

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1522238E-04  (-0.2171068E-06)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7093964 magnetization 

 Broyden mixing:
  rms(total) = 0.11008E-03    rms(broyden)= 0.10990E-03
  rms(prec ) = 0.12239E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9555
  5.3362  2.7954  2.2525  1.8084  1.0642  1.0642  1.3512  0.9929  0.9348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.17481024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50489180
  PAW double counting   =       554.75171420     -557.02966775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.37800869
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82287287 eV

  energy without entropy =      -14.82287287  energy(sigma->0) =      -14.82287287


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2105
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1458: real time    0.1458
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0198: real time    0.0198
    --------------------------------------------
      LOOP:  cpu time    0.4771: real time    0.4782

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3144228E-05  (-0.2036206E-07)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7093908 magnetization 

 Broyden mixing:
  rms(total) = 0.64637E-04    rms(broyden)= 0.64631E-04
  rms(prec ) = 0.72983E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1993
  6.5784  3.2660  2.7517  2.4857  1.8672  1.0689  1.0689  0.9646  0.9646  0.9776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.17668904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50499182
  PAW double counting   =       554.75754943     -557.03554218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.37619387
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82287602 eV

  energy without entropy =      -14.82287602  energy(sigma->0) =      -14.82287602


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2095: real time    0.2098
    SETDIJ:  cpu time    0.0011: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1451: real time    0.1454
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    0.4748: real time    0.4770

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4493825E-05  (-0.4488175E-07)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7093680 magnetization 

 Broyden mixing:
  rms(total) = 0.74185E-04    rms(broyden)= 0.74124E-04
  rms(prec ) = 0.80345E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1402
  7.2597  3.6374  2.5727  2.2174  1.4906  1.4906  1.0758  1.0758  0.9964  0.8997
  0.8262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.18004260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50517148
  PAW double counting   =       554.76506028     -557.04307985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.37299763
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82288051 eV

  energy without entropy =      -14.82288051  energy(sigma->0) =      -14.82288051


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1377: real time    0.1377
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    0.4686: real time    0.4698

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.3366017E-06  (-0.3881640E-08)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7093742 magnetization 

 Broyden mixing:
  rms(total) = 0.30516E-04    rms(broyden)= 0.30513E-04
  rms(prec ) = 0.33504E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2261
  7.8904  3.8292  2.5306  2.2573  2.2573  1.9161  1.0784  1.0784  0.9219  0.9909
  0.9814  0.9814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.17835950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50507946
  PAW double counting   =       554.76084940     -557.03884196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.37461605
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82288085 eV

  energy without entropy =      -14.82288085  energy(sigma->0) =      -14.82288085


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2095: real time    0.2098
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0374: real time    0.0374
  RMM-DIIS:  cpu time    0.1369: real time    0.1370
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    0.4677: real time    0.4694

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.1163941E-05  (-0.6874265E-08)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7093838 magnetization 

 Broyden mixing:
  rms(total) = 0.25605E-04    rms(broyden)= 0.25570E-04
  rms(prec ) = 0.27749E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2547
  8.3262  4.6224  3.0130  2.4638  2.2009  1.5077  1.3735  1.0809  1.0809  0.9980
  0.8960  0.8741  0.8741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.17699977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50500705
  PAW double counting   =       554.75779436     -557.03578343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.37590802
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82288201 eV

  energy without entropy =      -14.82288201  energy(sigma->0) =      -14.82288201


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1135: real time    0.1135
    ORTHCH:  cpu time    0.0003: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0212: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    0.4454: real time    0.4467

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.2532193E-06  (-0.4173959E-09)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7093829 magnetization 

 Broyden mixing:
  rms(total) = 0.17341E-04    rms(broyden)= 0.17341E-04
  rms(prec ) = 0.18770E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2530
  8.5985  4.7327  3.1857  2.4103  2.4103  1.7367  1.1754  1.1754  1.0643  1.0643
  1.1890  0.9906  0.9165  0.8927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.17741062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50502997
  PAW double counting   =       554.75874666     -557.03674377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.37551230
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82288227 eV

  energy without entropy =      -14.82288227  energy(sigma->0) =      -14.82288227


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2099
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0369
  RMM-DIIS:  cpu time    0.1129: real time    0.1129
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0216: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    0.4444: real time    0.4459

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.2980167E-06  (-0.5078178E-09)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7093812 magnetization 

 Broyden mixing:
  rms(total) = 0.56588E-05    rms(broyden)= 0.56539E-05
  rms(prec ) = 0.62335E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3555
  8.9918  5.6015  3.6662  2.6909  2.2753  2.1763  1.4742  1.0807  1.0807  1.1908
  1.1331  1.1331  1.0036  0.9174  0.9174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.17771741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50504590
  PAW double counting   =       554.75914873     -557.03714639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.37522120
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82288256 eV

  energy without entropy =      -14.82288256  energy(sigma->0) =      -14.82288256


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2100
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1120: real time    0.1123
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0219: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    0.4446: real time    0.4460

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1469299E-06  (-0.2749214E-09)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7093799 magnetization 

 Broyden mixing:
  rms(total) = 0.20055E-05    rms(broyden)= 0.19936E-05
  rms(prec ) = 0.22157E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3442
  9.1790  5.8908  3.8040  2.8091  2.3744  2.1530  1.4900  1.4900  1.0785  1.0785
  1.2016  1.2016  0.9905  0.9395  0.9395  0.8879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.17790642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50505558
  PAW double counting   =       554.75964528     -557.03764415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.37504080
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82288271 eV

  energy without entropy =      -14.82288271  energy(sigma->0) =      -14.82288271


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1090: real time    0.1090
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0226: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time    0.4419: real time    0.4432

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.7384614E-07  (-0.7918644E-10)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7093794 magnetization 

 Broyden mixing:
  rms(total) = 0.36531E-05    rms(broyden)= 0.36516E-05
  rms(prec ) = 0.39544E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4161
  9.3954  6.3374  4.2581  3.1666  2.6080  2.3324  2.0445  1.4439  1.4439  1.0806
  1.0806  1.0292  1.0292  0.9242  0.9657  0.9668  0.9668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.17793324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50505721
  PAW double counting   =       554.75972327     -557.03772298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.37501484
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82288278 eV

  energy without entropy =      -14.82288278  energy(sigma->0) =      -14.82288278


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.0957: real time    0.0957
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0228: real time    0.0229
    --------------------------------------------
      LOOP:  cpu time    0.4288: real time    0.4301

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.5995389E-07  ( 0.0000000E+00)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7093794 magnetization 

 Broyden mixing:
  rms(total) = 0.21925E-05    rms(broyden)= 0.21923E-05
  rms(prec ) = 0.23661E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3996
  9.5840  6.7997  4.4833  3.2929  2.6702  2.3549  1.9826  1.4719  1.4719  1.0848
  1.0848  1.0907  1.0907  0.9976  0.9976  0.9480  0.9480  0.8392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.17784339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50505238
  PAW double counting   =       554.75954157     -557.03754000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.37510121
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82288284 eV

  energy without entropy =      -14.82288284  energy(sigma->0) =      -14.82288284


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2156: real time    0.2234
    SETDIJ:  cpu time    0.0061: real time    0.0061
    EDDIAG:  cpu time    0.0447: real time    0.0452
  RMM-DIIS:  cpu time    0.1241: real time    0.1252
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3916: real time    0.4023

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.7514416E-08  (-0.1686118E-10)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7093794 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.90129284
  -Hartree energ DENC   =      -513.17777681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50504863
  PAW double counting   =       554.75941973     -557.03741699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.37516521
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82288285 eV

  energy without entropy =      -14.82288285  energy(sigma->0) =      -14.82288285


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -43.9730       2 -44.1287       3 -81.5508
 
 
 
 E-fermi :  -6.8540     XC(G=0):  -0.0941     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.9930      2.00000
      2     -13.1144      2.00000
      3      -9.2540      2.00000
      4      -7.3262      2.00000
      5      -1.0070      0.00000
      6       0.0144      0.00000
      7       0.2436      0.00000
      8       0.3250      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.205  -3.878  -0.001   0.000  -0.002
 -3.878  -6.740  -0.003  -0.000  -0.007
 -0.001  -0.003  -0.323   0.000   0.003
  0.000  -0.000   0.000  -0.325   0.000
 -0.002  -0.007   0.003   0.000  -0.317
 total augmentation occupancy for first ion, spin component:           1
  4.026  -0.879   0.301   0.000   0.625
 -0.879   0.233  -0.069  -0.000  -0.133
  0.301  -0.069   0.043  -0.000   0.039
  0.000  -0.000  -0.000   0.035   0.000
  0.625  -0.133   0.039   0.000   0.100


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0688
    FORLOC:  cpu time    0.0368: real time    0.0370
    FORNL :  cpu time    0.0640: real time    0.0644
    STRESS:  cpu time    0.2317: real time    0.2333
    FORCOR:  cpu time    0.1969: real time    0.1985
    FORHAR:  cpu time    0.2214: real time    0.2236
    MIXING:  cpu time    0.0322: real time    0.0322
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      97.21249    44.50588   -21.81709   -10.62153    -0.00000     0.00000
  Hartree   181.01290   171.96668   160.19812    -1.66596    -0.00000    -0.00000
  E(xc)     -34.57409   -34.57432   -34.57480    -0.00001    -0.00000    -0.00000
  Local    -354.79519  -307.58253  -249.96230     9.17518     0.00000     0.00000
  n-local   -28.53091   -29.33085   -29.22134    -0.07447    -0.00000    -0.00000
  augment     6.55585     7.53793     9.02511     0.19093     0.00000     0.00000
  Kinetic   131.83468   146.58306   165.45821     2.74951     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.25677    -0.86664    -0.86659    -0.24636     0.00000     0.00000
  in kB      -0.25170    -0.17356    -0.17355    -0.04934     0.00000     0.00000
  external pressure =       -0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.785E+02 0.358E+02 -.207E-07   -.847E+02 -.387E+02 0.109E-17   0.689E+01 0.315E+01 -.408E-08   0.395E-05 0.301E-05 -.598E-08
   -.615E+02 0.624E+02 -.337E-07   0.670E+02 -.681E+02 0.153E-17   -.556E+01 0.568E+01 -.500E-08   -.255E-05 0.435E-05 -.615E-08
   -.976E+01 -.588E+02 -.963E-08   0.177E+02 0.107E+03 -.111E-16   -.853E+01 -.482E+02 -.123E-06   0.540E-05 0.207E-04 -.752E-07
 -----------------------------------------------------------------------------------------------
   0.721E+01 0.394E+02 -.641E-07   0.000E+00 0.000E+00 -.849E-17   -.721E+01 -.394E+02 -.132E-06   0.680E-05 0.281E-04 -.873E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.22274      9.91352     10.00000         0.612643      0.257815      0.000000
     10.76305      9.63739     10.00000        -0.050903     -0.011679      0.000000
     10.10580     10.35764     10.00000        -0.561740     -0.246136     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000294     -0.000184     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82288285 eV

  energy  without entropy=      -14.82288285  energy(sigma->0) =      -14.82288285
 
 d Force = 0.1512597E-03[-0.184E-01, 0.187E-01]  d Energy =-0.3674711E-03 0.519E-03
 d Force = 0.2603217E+01[ 0.254E+01, 0.266E+01]  d Ewald  = 0.2602633E+01 0.584E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2454: real time    0.2475


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -1.25677     -0.24636      0.00000
     -0.24636     -0.86664      0.00000
      0.00000      0.00000     -0.86659
  FORCES: max atom, RMS     0.664680    0.523024
  FORCE total and by dimension    0.905904    0.612643
  Stress total and by dimension    1.789662    1.256767
 Finite differences progress:
  Degree of freedom:   1/  9
  Displacement:        2/  2
  Total:               2/ 18
    WAVPRE:  cpu time    0.1641: real time    0.1650
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0062: real time    0.0062

 real space projection operators:
  total allocation   :        561.44 KBytes
  max/ min on nodes  :         35.80          0.00

    ORTHCH:  cpu time    0.0229: real time    0.0231
     LOOP+:  cpu time   10.5427: real time   10.5952


----------------------------------------- Iteration    4(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2413
    SETDIJ:  cpu time    0.0050: real time    0.0050
     EDDAV:  cpu time    0.2217: real time    0.2228
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0652: real time    0.0658
    MIXING:  cpu time    0.0220: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time    0.5542: real time    0.5619

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4492277E-02  (-0.1706443E-01)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7166122 magnetization 

 Broyden mixing:
  rms(total) = 0.23382E-01    rms(broyden)= 0.23342E-01
  rms(prec ) = 0.24590E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.14649043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55085013
  PAW double counting   =       554.75942399     -557.03742127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.34285795
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82737512 eV

  energy without entropy =      -14.82737512  energy(sigma->0) =      -14.82737512


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2406
    SETDIJ:  cpu time    0.0054: real time    0.0054
    EDDIAG:  cpu time    0.0492: real time    0.0494
  RMM-DIIS:  cpu time    0.1825: real time    0.1841
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0675: real time    0.0683
    MIXING:  cpu time    0.0213: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    0.5661: real time    0.5718

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8289354E-03  (-0.4946791E-03)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7148849 magnetization 

 Broyden mixing:
  rms(total) = 0.11753E-01    rms(broyden)= 0.11735E-01
  rms(prec ) = 0.12123E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5022
  1.5022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.59474249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.57679830
  PAW double counting   =       557.89488007     -560.18413562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.90846685
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82654619 eV

  energy without entropy =      -14.82654619  energy(sigma->0) =      -14.82654619


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2396: real time    0.2412
    SETDIJ:  cpu time    0.0062: real time    0.0062
    EDDIAG:  cpu time    0.0523: real time    0.0525
  RMM-DIIS:  cpu time    0.1647: real time    0.1670
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0175: real time    0.0175
    --------------------------------------------
      LOOP:  cpu time    0.5427: real time    0.5479

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4708534E-04  (-0.8743544E-04)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7138076 magnetization 

 Broyden mixing:
  rms(total) = 0.50627E-02    rms(broyden)= 0.50568E-02
  rms(prec ) = 0.52530E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6551
  1.6551  1.6551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.74756419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58570429
  PAW double counting   =       560.04900307     -562.34322537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.75953732
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82649910 eV

  energy without entropy =      -14.82649910  energy(sigma->0) =      -14.82649910


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1450: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0176: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time    0.4730: real time    0.4747

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1646122E-04  (-0.2380110E-04)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7143430 magnetization 

 Broyden mixing:
  rms(total) = 0.21276E-02    rms(broyden)= 0.21271E-02
  rms(prec ) = 0.22432E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4801
  2.3619  1.0391  1.0391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.62541675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.57886250
  PAW double counting   =       560.63615924     -562.92865833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.87658263
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82651556 eV

  energy without entropy =      -14.82651556  energy(sigma->0) =      -14.82651556


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1464: real time    0.1464
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0180: real time    0.0180
    --------------------------------------------
      LOOP:  cpu time    0.4744: real time    0.4756

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9512231E-05  (-0.1845260E-05)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7142230 magnetization 

 Broyden mixing:
  rms(total) = 0.66522E-03    rms(broyden)= 0.66506E-03
  rms(prec ) = 0.72382E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5759
  2.3158  1.5063  1.5063  0.9752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.66119511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58100237
  PAW double counting   =       561.07527937     -563.36842569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84230642
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82652507 eV

  energy without entropy =      -14.82652507  energy(sigma->0) =      -14.82652507


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2103
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1454: real time    0.1456
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0182: real time    0.0182
    --------------------------------------------
      LOOP:  cpu time    0.4745: real time    0.4760

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1282138E-04  (-0.3390649E-05)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7139743 magnetization 

 Broyden mixing:
  rms(total) = 0.87069E-03    rms(broyden)= 0.86993E-03
  rms(prec ) = 0.94619E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5091
  2.2641  2.2641  1.0189  0.9992  0.9992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.68842836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58260575
  PAW double counting   =       561.14989433     -563.44378029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.81594973
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82653790 eV

  energy without entropy =      -14.82653790  energy(sigma->0) =      -14.82653790


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0375: real time    0.0375
  RMM-DIIS:  cpu time    0.1453: real time    0.1454
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0184: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time    0.4745: real time    0.4759

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2394580E-05  (-0.9289459E-06)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7140961 magnetization 

 Broyden mixing:
  rms(total) = 0.90757E-04    rms(broyden)= 0.90132E-04
  rms(prec ) = 0.13951E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6345
  2.7378  2.2160  1.8232  1.0192  1.0053  1.0053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.66266698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58116753
  PAW double counting   =       561.12141194     -563.41475195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84082124
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82654029 eV

  energy without entropy =      -14.82654029  energy(sigma->0) =      -14.82654029


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2101
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1531: real time    0.1534
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time    0.4827: real time    0.4843

 eigenvalue-minimisations  :    17
 total energy-change (2. order) :-0.8813135E-05  (-0.1895563E-06)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7141330 magnetization 

 Broyden mixing:
  rms(total) = 0.12482E-03    rms(broyden)= 0.12461E-03
  rms(prec ) = 0.14541E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6065
  3.1112  2.3290  1.9627  0.9880  0.9880  0.8435  1.0231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.65654070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58085994
  PAW double counting   =       561.12673097     -563.41999516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84672457
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82654910 eV

  energy without entropy =      -14.82654910  energy(sigma->0) =      -14.82654910


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1377: real time    0.1377
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0192: real time    0.0192
    --------------------------------------------
      LOOP:  cpu time    0.4672: real time    0.4684

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.3677098E-05  (-0.2796485E-07)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7141266 magnetization 

 Broyden mixing:
  rms(total) = 0.62615E-04    rms(broyden)= 0.62596E-04
  rms(prec ) = 0.80302E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6614
  3.2829  2.3552  1.8732  1.8732  1.0209  1.0209  0.9883  0.8767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.65829166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58097144
  PAW double counting   =       561.13137927     -563.42469194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84504030
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82655278 eV

  energy without entropy =      -14.82655278  energy(sigma->0) =      -14.82655278


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2102
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0368: real time    0.0369
  RMM-DIIS:  cpu time    0.1450: real time    0.1450
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0197: real time    0.0197
    --------------------------------------------
      LOOP:  cpu time    0.4749: real time    0.4766

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4173238E-05  (-0.3675832E-07)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7141128 magnetization 

 Broyden mixing:
  rms(total) = 0.32013E-04    rms(broyden)= 0.31950E-04
  rms(prec ) = 0.42967E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8523
  4.7484  2.7568  2.3233  1.9719  1.0144  1.0144  1.0121  0.9146  0.9146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.66065066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58110462
  PAW double counting   =       561.13558417     -563.42894124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84277425
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82655695 eV

  energy without entropy =      -14.82655695  energy(sigma->0) =      -14.82655695


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2097
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1375: real time    0.1375
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    0.4677: real time    0.4690

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.2406994E-05  (-0.1904138E-07)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7141105 magnetization 

 Broyden mixing:
  rms(total) = 0.37678E-04    rms(broyden)= 0.37671E-04
  rms(prec ) = 0.43142E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9924
  5.1037  2.6659  2.6659  2.5272  2.0796  1.0211  1.0211  1.0039  0.9181  0.9181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.66073188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58111065
  PAW double counting   =       561.13524558     -563.42860573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84269838
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82655936 eV

  energy without entropy =      -14.82655936  energy(sigma->0) =      -14.82655936


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2091: real time    0.2096
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0374: real time    0.0374
  RMM-DIIS:  cpu time    0.1449: real time    0.1451
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    0.4757: real time    0.4780

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1427048E-05  (-0.1875833E-07)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7141244 magnetization 

 Broyden mixing:
  rms(total) = 0.44825E-04    rms(broyden)= 0.44791E-04
  rms(prec ) = 0.48802E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0813
  6.8837  3.4053  2.5636  2.2807  1.9631  1.0286  1.0286  1.0081  0.9372  0.9372
  0.8582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.65829397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58097555
  PAW double counting   =       561.12918277     -563.42250719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84503835
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82656079 eV

  energy without entropy =      -14.82656079  energy(sigma->0) =      -14.82656079


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2094: real time    0.2097
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1292: real time    0.1292
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    0.4599: real time    0.4615

 eigenvalue-minimisations  :    14
 total energy-change (2. order) :-0.2455071E-06  (-0.2341384E-08)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7141215 magnetization 

 Broyden mixing:
  rms(total) = 0.21357E-04    rms(broyden)= 0.21356E-04
  rms(prec ) = 0.23482E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0534
  7.0911  3.4632  2.4746  2.1311  2.1311  1.2369  1.2369  1.0248  1.0248  1.0127
  0.9068  0.9068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.65928275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58102939
  PAW double counting   =       561.13138417     -563.42472844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84408381
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82656103 eV

  energy without entropy =      -14.82656103  energy(sigma->0) =      -14.82656103


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1291: real time    0.1291
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0627: real time    0.0627
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    0.4616: real time    0.4632

 eigenvalue-minimisations  :    14
 total energy-change (2. order) :-0.3015841E-06  (-0.2634515E-08)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7141160 magnetization 

 Broyden mixing:
  rms(total) = 0.12764E-04    rms(broyden)= 0.12739E-04
  rms(prec ) = 0.13966E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1301
  7.7297  4.1904  2.6020  2.3111  2.3111  1.4510  1.4510  1.0287  1.0287  1.0010
  0.9181  0.9181  0.7507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.66023775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58108077
  PAW double counting   =       561.13371908     -563.42707871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84316513
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82656134 eV

  energy without entropy =      -14.82656134  energy(sigma->0) =      -14.82656134


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2091: real time    0.2091
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1126: real time    0.1128
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    0.4435: real time    0.4455

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1508003E-06  (-0.3139817E-09)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7141156 magnetization 

 Broyden mixing:
  rms(total) = 0.12862E-04    rms(broyden)= 0.12861E-04
  rms(prec ) = 0.13959E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1802
  8.2570  4.6841  2.9995  2.4629  2.3347  1.9057  1.0582  1.0582  0.9913  0.9913
  1.0067  0.9423  0.9423  0.8887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.66015777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58107581
  PAW double counting   =       561.13361749     -563.42697551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84324192
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82656149 eV

  energy without entropy =      -14.82656149  energy(sigma->0) =      -14.82656149


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2101
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1090: real time    0.1090
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0218: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    0.4417: real time    0.4429

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.9735453E-07  (-0.1154987E-09)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7141160 magnetization 

 Broyden mixing:
  rms(total) = 0.92143E-05    rms(broyden)= 0.92142E-05
  rms(prec ) = 0.10004E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2367
  8.6844  5.0321  3.2232  2.4819  2.4819  2.0113  1.4537  1.4537  1.0268  1.0268
  1.0089  0.9334  0.8872  0.9223  0.9223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.65998507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58106632
  PAW double counting   =       561.13342760     -563.42678198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84340885
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82656158 eV

  energy without entropy =      -14.82656158  energy(sigma->0) =      -14.82656158


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2092: real time    0.2094
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0372: real time    0.0372
  RMM-DIIS:  cpu time    0.1120: real time    0.1120
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0222: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    0.4442: real time    0.4455

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1235742E-06  (-0.3475140E-09)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7141177 magnetization 

 Broyden mixing:
  rms(total) = 0.28698E-05    rms(broyden)= 0.28590E-05
  rms(prec ) = 0.30958E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2576
  9.1073  5.4516  3.7230  2.7337  2.4295  1.5604  1.5604  1.5215  1.4386  1.0277
  1.0277  1.0070  0.9061  0.9061  0.8609  0.8609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.65960843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58104609
  PAW double counting   =       561.13268082     -563.42602996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84377063
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82656171 eV

  energy without entropy =      -14.82656171  energy(sigma->0) =      -14.82656171


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2100
    SETDIJ:  cpu time    0.0011: real time    0.0014
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.0999: real time    0.1002
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0226: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time    0.4328: real time    0.4351

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.3889431E-07  (-0.1874767E-10)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7141178 magnetization 

 Broyden mixing:
  rms(total) = 0.20229E-05    rms(broyden)= 0.20217E-05
  rms(prec ) = 0.21972E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3077
  9.2858  5.7727  3.9557  2.5867  2.5867  2.5761  1.9063  1.4387  1.4387  1.0276
  1.0276  1.0421  0.9780  0.9780  0.8808  0.8750  0.8750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.65966992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58104979
  PAW double counting   =       561.13284652     -563.42619684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84371170
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82656175 eV

  energy without entropy =      -14.82656175  energy(sigma->0) =      -14.82656175


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.0956: real time    0.0956
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0232: real time    0.0232
    --------------------------------------------
      LOOP:  cpu time    0.4290: real time    0.4303

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.3213535E-07  ( 0.0000000E+00)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7141177 magnetization 

 Broyden mixing:
  rms(total) = 0.11375E-05    rms(broyden)= 0.11374E-05
  rms(prec ) = 0.12461E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3295
  9.5151  6.3692  4.2854  3.0248  2.6922  2.4486  1.7746  1.5526  1.5526  1.0282
  1.0282  1.1621  0.8999  0.8999  1.0009  0.8651  0.9156  0.9156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.65971822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58105269
  PAW double counting   =       561.13287795     -563.42622864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84366595
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82656178 eV

  energy without entropy =      -14.82656178  energy(sigma->0) =      -14.82656178


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2088: real time    0.2094
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1000: real time    0.1000
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3481: real time    0.3505

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.8418397E-08  (-0.1055156E-10)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7141177 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.78740545
  -Hartree energ DENC   =      -514.65974218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58105398
  PAW double counting   =       561.13291915     -563.42626992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.84364323
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82656179 eV

  energy without entropy =      -14.82656179  energy(sigma->0) =      -14.82656179


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.2223       2 -44.1382       3 -81.5593
 
 
 
 E-fermi :  -6.8803     XC(G=0):  -0.0941     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0965      2.00000
      2     -13.2262      2.00000
      3      -9.2513      2.00000
      4      -7.3478      2.00000
      5      -0.9710      0.00000
      6       0.0152      0.00000
      7       0.2493      0.00000
      8       0.3251      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.207  -3.882  -0.001  -0.000  -0.002
 -3.882  -6.748  -0.004   0.000  -0.008
 -0.001  -0.004  -0.321  -0.000   0.004
 -0.000   0.000  -0.000  -0.323  -0.000
 -0.002  -0.008   0.004  -0.000  -0.315
 total augmentation occupancy for first ion, spin component:           1
  4.134  -0.898   0.321   0.000   0.676
 -0.898   0.240  -0.073  -0.000  -0.141
  0.321  -0.073   0.048   0.000   0.044
  0.000  -0.000   0.000   0.040   0.000
  0.676  -0.141   0.044   0.000   0.114


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.0260: real time    0.0260
    FORNL :  cpu time    0.0506: real time    0.0506
    STRESS:  cpu time    0.1807: real time    0.1808
    FORCOR:  cpu time    0.1669: real time    0.1670
    FORHAR:  cpu time    0.1892: real time    0.1892
    MIXING:  cpu time    0.0250: real time    0.0250
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      99.18239    44.42156   -21.81657   -10.36985    -0.00000     0.00000
  Hartree   181.53016   172.40340   160.72625    -1.80256    -0.00000    -0.00000
  E(xc)     -34.65019   -34.65038   -34.65083    -0.00005    -0.00000    -0.00000
  Local    -356.49760  -308.07363  -250.64368     9.33190     0.00000    -0.00000
  n-local   -28.83049   -29.51703   -29.34908    -0.17320    -0.00000    -0.00000
  augment     6.56546     7.58048     9.05641     0.19610    -0.00000     0.00000
  Kinetic   132.15441   147.10831   165.78412     2.95342     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.51836    -0.69978    -0.86587     0.13575     0.00000    -0.00000
  in kB      -0.10381    -0.14015    -0.17341     0.02719     0.00000    -0.00000
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.807E+02 0.362E+02 0.217E-07   -.884E+02 -.397E+02 0.118E-17   0.743E+01 0.335E+01 0.125E-08   -.396E-05 -.280E-05 -.156E-08
   -.616E+02 0.625E+02 0.241E-08   0.671E+02 -.682E+02 0.167E-17   -.557E+01 0.568E+01 0.173E-08   0.230E-05 -.393E-05 -.213E-08
   -.117E+02 -.594E+02 0.525E-06   0.213E+02 0.108E+03 -.113E-16   -.929E+01 -.484E+02 -.109E-06   -.374E-05 -.110E-04 -.132E-06
 -----------------------------------------------------------------------------------------------
   0.743E+01 0.393E+02 0.549E-06   0.000E+00 0.000E+00 -.849E-17   -.743E+01 -.393E+02 -.106E-06   -.541E-05 -.177E-04 -.136E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.92852     10.00000        -0.243569     -0.165519     -0.000000
     10.76305      9.63739     10.00000        -0.064188      0.011092     -0.000000
     10.10580     10.35764     10.00000         0.307757      0.154426      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000357     -0.000380      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82656179 eV

  energy  without entropy=      -14.82656179  energy(sigma->0) =      -14.82656179
 
 d Force = 0.3460277E-02[-0.614E-02, 0.131E-01]  d Energy = 0.3678934E-02-0.219E-03
 d Force =-0.1886427E+01[-0.192E+01,-0.185E+01]  d Ewald  =-0.1886113E+01-0.314E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2127: real time    0.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.51836      0.13575     -0.00000
      0.13575     -0.69978      0.00000
     -0.00000      0.00000     -0.86587
  FORCES: max atom, RMS     0.344328    0.264277
  FORCE total and by dimension    0.457741    0.307757
  Stress total and by dimension    1.242971    0.865869
 Finite differences progress:
  Degree of freedom:   2/  9
  Displacement:        1/  2
  Total:               3/ 18
    WAVPRE:  cpu time    0.1544: real time    0.1544
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0004: real time    0.0004

 real space projection operators:
  total allocation   :        561.63 KBytes
  max/ min on nodes  :         35.76          0.00

    ORTHCH:  cpu time    0.0175: real time    0.0175
     LOOP+:  cpu time   10.4784: real time   10.5288


----------------------------------------- Iteration    5(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2112: real time    0.2113
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1706: real time    0.1706
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0181: real time    0.0183
    --------------------------------------------
      LOOP:  cpu time    0.4636: real time    0.4648

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2401370E-03  (-0.2805505E-01)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7077764 magnetization 

 Broyden mixing:
  rms(total) = 0.21494E-01    rms(broyden)= 0.21399E-01
  rms(prec ) = 0.22376E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -514.05243330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55278677
  PAW double counting   =       561.13294462     -563.42629563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.21359849
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82632164 eV

  energy without entropy =      -14.82632164  energy(sigma->0) =      -14.82632164


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2094: real time    0.2097
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1454: real time    0.1455
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0186: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4743: real time    0.4763

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4750352E-03  (-0.3454308E-03)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7093327 magnetization 

 Broyden mixing:
  rms(total) = 0.11121E-01    rms(broyden)= 0.11112E-01
  rms(prec ) = 0.11498E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6293
  1.6293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.71471835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53347804
  PAW double counting   =       558.85593333     -561.13842253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.54239149
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82584661 eV

  energy without entropy =      -14.82584661  energy(sigma->0) =      -14.82584661


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2103
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0372: real time    0.0372
  RMM-DIIS:  cpu time    0.1447: real time    0.1448
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0175: real time    0.0175
    --------------------------------------------
      LOOP:  cpu time    0.4732: real time    0.4745

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1096705E-03  (-0.7043572E-04)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7103112 magnetization 

 Broyden mixing:
  rms(total) = 0.46967E-02    rms(broyden)= 0.46927E-02
  rms(prec ) = 0.49394E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7432
  1.7432  1.7432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.58592420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.52593052
  PAW double counting   =       557.19250646     -559.46974557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66899788
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82595628 eV

  energy without entropy =      -14.82595628  energy(sigma->0) =      -14.82595628


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2102
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1452: real time    0.1454
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0176: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time    0.4727: real time    0.4744

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4111579E-04  (-0.2484572E-04)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7097355 magnetization 

 Broyden mixing:
  rms(total) = 0.20655E-02    rms(broyden)= 0.20648E-02
  rms(prec ) = 0.22223E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5144
  2.4714  1.0359  1.0359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.70841593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53281454
  PAW double counting   =       556.86635855     -559.14433827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.55269068
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82599739 eV

  energy without entropy =      -14.82599739  energy(sigma->0) =      -14.82599739


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2102
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1468: real time    0.1468
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0615
    MIXING:  cpu time    0.0179: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time    0.4755: real time    0.4769

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1005795E-04  (-0.2340915E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7098810 magnetization 

 Broyden mixing:
  rms(total) = 0.61393E-03    rms(broyden)= 0.61369E-03
  rms(prec ) = 0.72806E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5956
  2.4508  1.4738  1.4738  0.9840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.66804969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53046150
  PAW double counting   =       556.57978114     -558.85768483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.59078997
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82600745 eV

  energy without entropy =      -14.82600745  energy(sigma->0) =      -14.82600745


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2126: real time    0.2136
    SETDIJ:  cpu time    0.0021: real time    0.0021
    EDDIAG:  cpu time    0.0390: real time    0.0390
  RMM-DIIS:  cpu time    0.1452: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time    0.4807: real time    0.4828

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2880659E-04  (-0.3349697E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7101157 magnetization 

 Broyden mixing:
  rms(total) = 0.91025E-03    rms(broyden)= 0.90956E-03
  rms(prec ) = 0.10057E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6615
  2.7685  2.4063  1.0111  1.0608  1.0608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.64045143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.52883513
  PAW double counting   =       556.54075190     -558.81797104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61747521
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82603626 eV

  energy without entropy =      -14.82603626  energy(sigma->0) =      -14.82603626


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2104: real time    0.2106
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1457: real time    0.1460
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0187: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4763: real time    0.4801

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1446208E-04  (-0.1800933E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7099509 magnetization 

 Broyden mixing:
  rms(total) = 0.21185E-03    rms(broyden)= 0.21119E-03
  rms(prec ) = 0.26741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7882
  3.3214  2.3190  2.0774  1.0227  0.9945  0.9945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.67242680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53061410
  PAW double counting   =       556.59412512     -558.87204608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.58659145
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82605072 eV

  energy without entropy =      -14.82605072  energy(sigma->0) =      -14.82605072


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2118: real time    0.2118
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0375: real time    0.0375
  RMM-DIIS:  cpu time    0.1471: real time    0.1471
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0189: real time    0.0189
    --------------------------------------------
      LOOP:  cpu time    0.4791: real time    0.4803

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1920118E-04  (-0.2175896E-06)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7099447 magnetization 

 Broyden mixing:
  rms(total) = 0.15689E-03    rms(broyden)= 0.15686E-03
  rms(prec ) = 0.18927E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7556
  3.6127  2.4523  2.0496  1.0102  1.0102  1.1222  1.0321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.67044702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53045757
  PAW double counting   =       556.58306643     -558.86090687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.58851442
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82606992 eV

  energy without entropy =      -14.82606992  energy(sigma->0) =      -14.82606992


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0372: real time    0.0372
  RMM-DIIS:  cpu time    0.1448: real time    0.1451
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0191: real time    0.0192
    --------------------------------------------
      LOOP:  cpu time    0.4747: real time    0.4765

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8771675E-05  (-0.1378771E-06)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7099789 magnetization 

 Broyden mixing:
  rms(total) = 0.99099E-04    rms(broyden)= 0.98996E-04
  rms(prec ) = 0.12183E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0903
  5.2789  2.7944  2.4444  2.1647  1.0069  1.0069  1.0005  1.0253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.66373985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53006736
  PAW double counting   =       556.57188096     -558.84957521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.59498635
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82607869 eV

  energy without entropy =      -14.82607869  energy(sigma->0) =      -14.82607869


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1376: real time    0.1376
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0196: real time    0.0196
    --------------------------------------------
      LOOP:  cpu time    0.4677: real time    0.4690

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.1120466E-04  (-0.1032682E-06)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7099750 magnetization 

 Broyden mixing:
  rms(total) = 0.51840E-04    rms(broyden)= 0.51834E-04
  rms(prec ) = 0.61368E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9872
  5.4186  2.9811  2.3864  1.7431  1.0133  1.0133  1.2983  0.9959  1.0347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.66463186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53011949
  PAW double counting   =       556.57097944     -558.84869900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.59413236
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82608990 eV

  energy without entropy =      -14.82608990  energy(sigma->0) =      -14.82608990


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2101
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0369
  RMM-DIIS:  cpu time    0.1452: real time    0.1455
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    0.4760: real time    0.4775

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1699096E-05  (-0.1612124E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7099655 magnetization 

 Broyden mixing:
  rms(total) = 0.13109E-04    rms(broyden)= 0.13043E-04
  rms(prec ) = 0.24137E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2170
  6.6582  3.3077  2.6485  2.2814  2.2814  1.0088  1.0088  0.9900  0.9900  0.9957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.66582772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53018432
  PAW double counting   =       556.57434609     -558.85208965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.59297902
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82609160 eV

  energy without entropy =      -14.82609160  energy(sigma->0) =      -14.82609160


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2099
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0367: real time    0.0370
  RMM-DIIS:  cpu time    0.1370: real time    0.1370
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0230: real time    0.0230
    --------------------------------------------
      LOOP:  cpu time    0.4696: real time    0.4710

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.3275718E-05  (-0.1431004E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7099582 magnetization 

 Broyden mixing:
  rms(total) = 0.40889E-04    rms(broyden)= 0.40866E-04
  rms(prec ) = 0.44797E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1797
  7.2205  3.8560  2.6330  2.2196  2.0790  1.0159  1.0159  1.0053  1.0053  0.9632
  0.9632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.66662940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53022813
  PAW double counting   =       556.57678918     -558.85454126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.59221592
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82609487 eV

  energy without entropy =      -14.82609487  energy(sigma->0) =      -14.82609487


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2113: real time    0.2114
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0372
  RMM-DIIS:  cpu time    0.1206: real time    0.1206
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    0.4541: real time    0.4556

 eigenvalue-minimisations  :    13
 total energy-change (2. order) :-0.4333602E-06  (-0.1922775E-08)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7099617 magnetization 

 Broyden mixing:
  rms(total) = 0.15403E-04    rms(broyden)= 0.15396E-04
  rms(prec ) = 0.17742E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3199
  7.9156  4.3105  2.7381  2.5041  2.5041  1.4751  1.4751  1.0108  1.0108  1.0158
  0.9699  0.9086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.66570387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53017773
  PAW double counting   =       556.57491680     -558.85265082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.59310953
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82609530 eV

  energy without entropy =      -14.82609530  energy(sigma->0) =      -14.82609530


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2107
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1290: real time    0.1290
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    0.4607: real time    0.4620

 eigenvalue-minimisations  :    14
 total energy-change (2. order) :-0.9242727E-06  (-0.2268461E-08)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7099653 magnetization 

 Broyden mixing:
  rms(total) = 0.72778E-05    rms(broyden)= 0.72558E-05
  rms(prec ) = 0.82808E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3056
  8.2882  4.7525  3.0248  2.5667  2.1461  2.0636  1.0162  1.0162  1.0825  1.0825
  1.0087  0.9624  0.9624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.66518852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53015069
  PAW double counting   =       556.57402384     -558.85175152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.59360510
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82609623 eV

  energy without entropy =      -14.82609623  energy(sigma->0) =      -14.82609623


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  15)  ---------------------------------------


    POTLOK:  cpu time    0.1992: real time    0.2132
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0363: real time    0.0373
  RMM-DIIS:  cpu time    0.1125: real time    0.1195
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0569: real time    0.0639
    MIXING:  cpu time    0.0215: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time    0.4286: real time    0.4599

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.2108217E-06  (-0.3453895E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7099661 magnetization 

 Broyden mixing:
  rms(total) = 0.10458E-04    rms(broyden)= 0.10456E-04
  rms(prec ) = 0.11439E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3514
  8.6868  4.9614  3.3771  2.4994  2.4994  1.9857  1.4556  1.4556  1.0113  1.0113
  1.0843  0.9438  0.9438  1.0044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.66511622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53014733
  PAW double counting   =       556.57398234     -558.85170932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.59367496
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82609644 eV

  energy without entropy =      -14.82609644  energy(sigma->0) =      -14.82609644


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2111: real time    0.2280
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0368: real time    0.0378
  RMM-DIIS:  cpu time    0.1138: real time    0.1248
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0601: real time    0.0620
    MIXING:  cpu time    0.0216: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time    0.4456: real time    0.4786

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.2450212E-06  (-0.1786802E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7099656 magnetization 

 Broyden mixing:
  rms(total) = 0.56857E-05    rms(broyden)= 0.56839E-05
  rms(prec ) = 0.62033E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3927
  9.1039  5.6555  3.7449  2.7570  2.4332  1.9624  1.6157  1.6157  1.0129  1.0129
  1.0201  1.0201  0.8958  1.0428  0.9969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.66531252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53015733
  PAW double counting   =       556.57416109     -558.85189022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.59348676
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82609668 eV

  energy without entropy =      -14.82609668  energy(sigma->0) =      -14.82609668


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2015: real time    0.2127
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1128: real time    0.1128
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0222: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    0.4371: real time    0.4534

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1029120E-06  (-0.1514611E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7099647 magnetization 

 Broyden mixing:
  rms(total) = 0.11295E-05    rms(broyden)= 0.11183E-05
  rms(prec ) = 0.13202E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4315
  9.3445  6.0629  4.0330  2.7667  2.3494  2.1640  1.8850  1.8850  1.0125  1.0125
  1.2485  1.2485  1.0001  0.9792  0.9792  0.9329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.66550529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53016776
  PAW double counting   =       556.57448064     -558.85221352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.59330077
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82609679 eV

  energy without entropy =      -14.82609679  energy(sigma->0) =      -14.82609679


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1047: real time    0.1047
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0226: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time    0.4374: real time    0.4385

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.8107878E-07  (-0.3371703E-10)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7099645 magnetization 

 Broyden mixing:
  rms(total) = 0.12467E-05    rms(broyden)= 0.12446E-05
  rms(prec ) = 0.13763E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4847
  9.5710  6.7145  4.4569  3.4182  2.6754  2.4250  1.8175  1.6241  1.6241  1.0128
  1.0128  0.9952  0.9952  1.0501  0.9696  0.9390  0.9390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.66550535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53016756
  PAW double counting   =       556.57448008     -558.85221308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.59330048
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82609687 eV

  energy without entropy =      -14.82609687  energy(sigma->0) =      -14.82609687


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0369
  RMM-DIIS:  cpu time    0.0953: real time    0.0954
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0231: real time    0.0231
    --------------------------------------------
      LOOP:  cpu time    0.4288: real time    0.4302

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.3228553E-07  ( 0.0000000E+00)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7099645 magnetization 

 Broyden mixing:
  rms(total) = 0.97132E-06    rms(broyden)= 0.97122E-06
  rms(prec ) = 0.10594E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4795
  9.7038  6.7789  4.7439  3.3212  2.7091  2.4391  1.9817  1.8257  1.8257  1.0125
  1.0125  1.2212  1.2212  1.0324  1.0062  0.9097  0.9435  0.9435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.66549004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53016665
  PAW double counting   =       556.57445477     -558.85218753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.59331515
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82609690 eV

  energy without entropy =      -14.82609690  energy(sigma->0) =      -14.82609690


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2091: real time    0.2091
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.0956: real time    0.0956
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3437: real time    0.3461

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.8549137E-08  ( 0.0000000E+00)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7099645 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.57855944
  -Hartree energ DENC   =      -513.66546119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53016505
  PAW double counting   =       556.57440804     -558.85214022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.59334299
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82609691 eV

  energy without entropy =      -14.82609691  energy(sigma->0) =      -14.82609691


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.0543       2 -44.1376       3 -81.5645
 
 
 
 E-fermi :  -6.8711     XC(G=0):  -0.0942     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0512      2.00000
      2     -13.0901      2.00000
      3      -9.3156      2.00000
      4      -7.3397      2.00000
      5      -0.9998      0.00000
      6       0.0143      0.00000
      7       0.2464      0.00000
      8       0.3241      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.205  -3.879  -0.001   0.000  -0.002
 -3.879  -6.742  -0.004   0.000  -0.008
 -0.001  -0.004  -0.322   0.000   0.004
  0.000   0.000   0.000  -0.324   0.000
 -0.002  -0.008   0.004   0.000  -0.317
 total augmentation occupancy for first ion, spin component:           1
  4.065  -0.886   0.322  -0.000   0.634
 -0.886   0.236  -0.073  -0.000  -0.134
  0.322  -0.073   0.046  -0.000   0.042
 -0.000  -0.000  -0.000   0.037   0.000
  0.634  -0.134   0.042   0.000   0.102


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0611
    FORLOC:  cpu time    0.0263: real time    0.0263
    FORNL :  cpu time    0.0506: real time    0.0506
    STRESS:  cpu time    0.1809: real time    0.1811
    FORCOR:  cpu time    0.1667: real time    0.1667
    FORHAR:  cpu time    0.1895: real time    0.1895
    MIXING:  cpu time    0.0253: real time    0.0253
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      96.32376    46.07166   -21.81685    -9.29510    -0.00000     0.00000
  Hartree   180.87228   172.42608   160.36705    -1.48005    -0.00000    -0.00000
  E(xc)     -34.59923   -34.59945   -34.59993    -0.00002    -0.00000    -0.00000
  Local    -353.87425  -309.26649  -250.22665     8.07197    -0.00000     0.00000
  n-local   -28.58330   -29.40666   -29.24854    -0.10697    -0.00000    -0.00000
  augment     6.56903     7.51775     9.02912     0.17218     0.00000     0.00000
  Kinetic   132.36514   146.35659   165.60159     2.47471     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89907    -0.87303    -0.86671    -0.16329     0.00000     0.00000
  in kB      -0.18006    -0.17484    -0.17358    -0.03270     0.00000     0.00000
  external pressure =       -0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.784E+02 0.377E+02 -.108E-07   -.851E+02 -.409E+02 0.152E-17   0.697E+01 0.339E+01 -.477E-08   0.243E-05 0.201E-05 0.192E-08
   -.616E+02 0.624E+02 -.338E-07   0.671E+02 -.681E+02 0.172E-17   -.555E+01 0.569E+01 -.656E-08   -.172E-05 0.278E-05 0.143E-08
   -.994E+01 -.604E+02 0.212E-06   0.179E+02 0.109E+03 -.117E-16   -.830E+01 -.488E+02 -.366E-06   0.163E-05 0.100E-04 0.502E-07
 -----------------------------------------------------------------------------------------------
   0.688E+01 0.397E+02 0.167E-06   0.000E+00 0.000E+00 -.849E-17   -.688E+01 -.397E+02 -.377E-06   0.234E-05 0.148E-04 0.535E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.89852     10.00000         0.274113      0.198401      0.000000
     10.76305      9.63739     10.00000         0.036796      0.030464      0.000000
     10.10580     10.35764     10.00000        -0.310909     -0.228866     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000305     -0.000249     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82609691 eV

  energy  without entropy=      -14.82609691  energy(sigma->0) =      -14.82609691
 
 d Force =-0.4932417E-03[-0.595E-02, 0.497E-02]  d Energy =-0.4648770E-03-0.284E-04
 d Force = 0.1208278E+01[ 0.123E+01, 0.119E+01]  d Ewald  = 0.1208846E+01-0.568E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2128: real time    0.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.89907     -0.16329      0.00000
     -0.16329     -0.87303      0.00000
      0.00000      0.00000     -0.86671
  FORCES: max atom, RMS     0.386062    0.297673
  FORCE total and by dimension    0.515584    0.310909
  Stress total and by dimension    1.541105    0.899066
 Finite differences progress:
  Degree of freedom:   2/  9
  Displacement:        2/  2
  Total:               4/ 18
    WAVPRE:  cpu time    0.1534: real time    0.1535
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0012: real time    0.0012

 real space projection operators:
  total allocation   :        561.59 KBytes
  max/ min on nodes  :         35.72          0.00

    ORTHCH:  cpu time    0.0175: real time    0.0175
     LOOP+:  cpu time   10.2093: real time   10.3223


----------------------------------------- Iteration    6(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2109: real time    0.2114
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1710: real time    0.1710
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0187: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4637: real time    0.4666

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1521952E-02  (-0.1341550E-01)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7131385 magnetization 

 Broyden mixing:
  rms(total) = 0.13339E-01    rms(broyden)= 0.13268E-01
  rms(prec ) = 0.13783E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -513.96731869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54429503
  PAW double counting   =       556.57436168     -558.85209316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.90499740
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82761885 eV

  energy without entropy =      -14.82761885  energy(sigma->0) =      -14.82761885


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2027: real time    0.2183
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0373: real time    0.0374
  RMM-DIIS:  cpu time    0.1462: real time    0.1462
    ORTHCH:  cpu time    0.0005: real time    0.0005
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time    0.4694: real time    0.4862

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.9302876E-04  (-0.1634129E-03)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7123573 magnetization 

 Broyden mixing:
  rms(total) = 0.72073E-02    rms(broyden)= 0.72008E-02
  rms(prec ) = 0.74594E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7152
  1.7152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.13366230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55385807
  PAW double counting   =       557.69606547     -559.97939287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.74252787
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82752582 eV

  energy without entropy =      -14.82752582  energy(sigma->0) =      -14.82752582


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2101
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1447: real time    0.1447
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0174: real time    0.0174
    --------------------------------------------
      LOOP:  cpu time    0.4723: real time    0.4738

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7370674E-04  (-0.2324501E-04)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7118165 magnetization 

 Broyden mixing:
  rms(total) = 0.27740E-02    rms(broyden)= 0.27715E-02
  rms(prec ) = 0.29395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7019
  1.3630  2.0408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.20577881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55798850
  PAW double counting   =       558.57531044     -560.86126670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.67198664
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82759953 eV

  energy without entropy =      -14.82759953  energy(sigma->0) =      -14.82759953


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2102
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1458: real time    0.1458
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0176: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time    0.4743: real time    0.4754

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1805908E-04  (-0.5219882E-05)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120565 magnetization 

 Broyden mixing:
  rms(total) = 0.83546E-03    rms(broyden)= 0.83501E-03
  rms(prec ) = 0.94219E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5296
  2.4787  0.9246  1.1855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.14882430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55476670
  PAW double counting   =       558.71439114     -560.99933040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.72675440
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82761759 eV

  energy without entropy =      -14.82761759  energy(sigma->0) =      -14.82761759


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0386: real time    0.0386
  RMM-DIIS:  cpu time    0.1462: real time    0.1462
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0180: real time    0.0180
    --------------------------------------------
      LOOP:  cpu time    0.4760: real time    0.4774

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8334435E-05  (-0.2549878E-06)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120510 magnetization 

 Broyden mixing:
  rms(total) = 0.39515E-03    rms(broyden)= 0.39507E-03
  rms(prec ) = 0.49416E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7829
  2.5089  2.2526  0.9912  1.3787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15601657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55521287
  PAW double counting   =       558.81803924     -561.10329898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71969616
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82762592 eV

  energy without entropy =      -14.82762592  energy(sigma->0) =      -14.82762592


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2101
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1446: real time    0.1449
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0617
    MIXING:  cpu time    0.0181: real time    0.0181
    --------------------------------------------
      LOOP:  cpu time    0.4732: real time    0.4749

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2165687E-04  (-0.1343267E-05)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7119159 magnetization 

 Broyden mixing:
  rms(total) = 0.61417E-03    rms(broyden)= 0.61384E-03
  rms(prec ) = 0.67536E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7149
  2.9345  2.4411  1.0064  1.0963  1.0963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.17553034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55634789
  PAW double counting   =       558.84486207     -561.13060485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.70085603
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82764758 eV

  energy without entropy =      -14.82764758  energy(sigma->0) =      -14.82764758


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2097
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1449: real time    0.1449
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0185: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time    0.4732: real time    0.4748

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7709100E-05  (-0.7812480E-06)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120277 magnetization 

 Broyden mixing:
  rms(total) = 0.14982E-03    rms(broyden)= 0.14931E-03
  rms(prec ) = 0.19484E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8878
  3.7578  2.4264  2.0820  1.0137  1.0235  1.0235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15475977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55516771
  PAW double counting   =       558.80863862     -561.09390871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.72092682
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82765529 eV

  energy without entropy =      -14.82765529  energy(sigma->0) =      -14.82765529


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2101
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1454: real time    0.1459
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time    0.4750: real time    0.4768

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1764328E-04  (-0.1803192E-06)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120315 magnetization 

 Broyden mixing:
  rms(total) = 0.12211E-03    rms(broyden)= 0.12207E-03
  rms(prec ) = 0.14427E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7964
  3.9259  2.5036  2.0811  1.0594  1.0021  1.0015  1.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15551557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55521021
  PAW double counting   =       558.81509995     -561.10042559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.72017562
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767293 eV

  energy without entropy =      -14.82767293  energy(sigma->0) =      -14.82767293


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2103
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1524: real time    0.1524
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0190: real time    0.0190
    --------------------------------------------
      LOOP:  cpu time    0.4825: real time    0.4837

 eigenvalue-minimisations  :    17
 total energy-change (2. order) :-0.4279214E-05  (-0.5670239E-07)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120131 magnetization 

 Broyden mixing:
  rms(total) = 0.29104E-04    rms(broyden)= 0.29002E-04
  rms(prec ) = 0.56551E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9508
  4.6854  2.6636  2.5465  1.7372  1.0268  1.0268  1.0337  0.8865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15887199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55539899
  PAW double counting   =       558.82072328     -561.10612205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71693913
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767721 eV

  energy without entropy =      -14.82767721  energy(sigma->0) =      -14.82767721


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2099
    SETDIJ:  cpu time    0.0011: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1369: real time    0.1372
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0196: real time    0.0196
    --------------------------------------------
      LOOP:  cpu time    0.4671: real time    0.4687

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.8204585E-05  (-0.5494081E-07)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120045 magnetization 

 Broyden mixing:
  rms(total) = 0.53460E-04    rms(broyden)= 0.53433E-04
  rms(prec ) = 0.61442E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0231
  5.8721  3.0498  2.4211  1.9774  1.0242  1.0242  1.0053  1.0053  0.8284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.16012193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55546382
  PAW double counting   =       558.82447380     -561.10990110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71573369
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768542 eV

  energy without entropy =      -14.82768542  energy(sigma->0) =      -14.82768542


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2097
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0370
  RMM-DIIS:  cpu time    0.1374: real time    0.1377
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    0.4675: real time    0.4693

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.1635974E-05  (-0.1257684E-07)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120093 magnetization 

 Broyden mixing:
  rms(total) = 0.24049E-04    rms(broyden)= 0.24034E-04
  rms(prec ) = 0.30388E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1243
  6.3760  3.4145  2.5104  2.0634  2.0634  1.0426  1.0426  1.0007  0.8649  0.8649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15914432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55540684
  PAW double counting   =       558.82155026     -561.10695449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71667902
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768705 eV

  energy without entropy =      -14.82768705  energy(sigma->0) =      -14.82768705


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2102
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1368: real time    0.1370
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    0.4677: real time    0.4691

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.2261803E-05  (-0.7311327E-08)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120145 magnetization 

 Broyden mixing:
  rms(total) = 0.91182E-05    rms(broyden)= 0.90792E-05
  rms(prec ) = 0.12167E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1891
  7.4347  3.9181  2.6982  2.3597  1.9632  1.0375  1.0375  1.0089  1.0089  0.8067
  0.8067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15839002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55536383
  PAW double counting   =       558.81992181     -561.10531882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71739979
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768932 eV

  energy without entropy =      -14.82768932  energy(sigma->0) =      -14.82768932


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2096
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1195: real time    0.1195
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    0.4501: real time    0.4515

 eigenvalue-minimisations  :    13
 total energy-change (2. order) :-0.5300155E-06  (-0.1549664E-08)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120159 magnetization 

 Broyden mixing:
  rms(total) = 0.14105E-04    rms(broyden)= 0.14101E-04
  rms(prec ) = 0.16009E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2666
  7.9943  4.3420  2.7964  2.2243  1.9889  1.9889  1.0488  1.0488  1.0309  0.9970
  0.8695  0.8695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15822135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55535372
  PAW double counting   =       558.81941752     -561.10481092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71756248
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768985 eV

  energy without entropy =      -14.82768985  energy(sigma->0) =      -14.82768985


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0371
  RMM-DIIS:  cpu time    0.1129: real time    0.1132
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    0.4446: real time    0.4462

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.6505163E-06  (-0.9868675E-09)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120143 magnetization 

 Broyden mixing:
  rms(total) = 0.21200E-05    rms(broyden)= 0.21084E-05
  rms(prec ) = 0.33319E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3374
  8.5463  4.9992  3.1957  2.5482  2.3423  1.8399  1.0451  1.0451  1.0762  1.0762
  1.0064  0.8325  0.8325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15868977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537854
  PAW double counting   =       558.82078209     -561.10618254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71711249
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769050 eV

  energy without entropy =      -14.82769050  energy(sigma->0) =      -14.82769050


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2100
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1129: real time    0.1130
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    0.4444: real time    0.4456

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.2407120E-06  (-0.4535554E-09)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120136 magnetization 

 Broyden mixing:
  rms(total) = 0.29859E-05    rms(broyden)= 0.29823E-05
  rms(prec ) = 0.35068E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4387
  9.0124  5.5602  3.6957  2.8009  2.4358  1.8520  1.8520  1.0444  1.0444  1.0829
  1.0829  1.0060  0.8364  0.8364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15875138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55538141
  PAW double counting   =       558.82082382     -561.10622563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71705264
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769074 eV

  energy without entropy =      -14.82769074  energy(sigma->0) =      -14.82769074


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2103
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1085: real time    0.1087
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    0.4408: real time    0.4422

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.2203147E-06  (-0.1898499E-09)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120136 magnetization 

 Broyden mixing:
  rms(total) = 0.21324E-05    rms(broyden)= 0.21319E-05
  rms(prec ) = 0.23927E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4672
  9.3437  6.0773  3.9606  3.0185  2.5231  2.2841  1.8807  1.0430  1.0430  1.1057
  1.1057  0.9976  0.9315  0.8464  0.8464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15869969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537834
  PAW double counting   =       558.82059780     -561.10599912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71710196
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769096 eV

  energy without entropy =      -14.82769096  energy(sigma->0) =      -14.82769096


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2098
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1087: real time    0.1087
    ORTHCH:  cpu time    0.0004: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0222: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    0.4413: real time    0.4426

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.9727569E-07  (-0.6319389E-10)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120137 magnetization 

 Broyden mixing:
  rms(total) = 0.65231E-06    rms(broyden)= 0.65031E-06
  rms(prec ) = 0.76411E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5193
  9.4826  6.2641  4.2930  2.9984  2.9984  2.5161  2.0559  1.8002  1.0441  1.0441
  1.0889  1.0571  0.9982  0.9982  0.8347  0.8347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15862919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537452
  PAW double counting   =       558.82038897     -561.10578949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71716954
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769105 eV

  energy without entropy =      -14.82769105  energy(sigma->0) =      -14.82769105


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2101
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1001: real time    0.1003
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0227: real time    0.0227
    --------------------------------------------
      LOOP:  cpu time    0.4335: real time    0.4349

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.4792724E-07  (-0.5762502E-11)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120138 magnetization 

 Broyden mixing:
  rms(total) = 0.41792E-06    rms(broyden)= 0.41489E-06
  rms(prec ) = 0.45732E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4774
  9.6394  6.7209  4.5691  3.2934  2.7765  2.5220  2.2509  1.8627  1.0442  1.0442
  1.0783  1.0783  0.9979  0.9433  0.8398  0.8398  0.6141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15859903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537303
  PAW double counting   =       558.82041528     -561.10581503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71719902
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769110 eV

  energy without entropy =      -14.82769110  energy(sigma->0) =      -14.82769110


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2099
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.0969: real time    0.0969
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3458: real time    0.3472

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.3343473E-08  ( 0.0000000E+00)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120138 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15860240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537319
  PAW double counting   =       558.82045111     -561.10585081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71719587
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769111 eV

  energy without entropy =      -14.82769111  energy(sigma->0) =      -14.82769111


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.1359       2 -44.1377       3 -81.5618
 
 
 
 E-fermi :  -6.8769     XC(G=0):  -0.0940     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0736      2.00000
      2     -13.1577      2.00000
      3      -9.2837      2.00000
      4      -7.3437      2.00000
      5      -0.9852      0.00000
      6       0.0149      0.00000
      7       0.2482      0.00000
      8       0.3249      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.206  -3.880  -0.001   0.000  -0.002
 -3.880  -6.745  -0.004   0.000  -0.008
 -0.001  -0.004  -0.322  -0.000   0.004
  0.000   0.000  -0.000  -0.324  -0.000
 -0.002  -0.008   0.004  -0.000  -0.316
 total augmentation occupancy for first ion, spin component:           1
  4.100  -0.892   0.321  -0.011   0.654
 -0.892   0.238  -0.073   0.002  -0.138
  0.321  -0.073   0.047  -0.001   0.043
 -0.011   0.002  -0.001   0.038  -0.001
  0.654  -0.138   0.043  -0.001   0.108


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0613
    FORLOC:  cpu time    0.0262: real time    0.0262
    FORNL :  cpu time    0.0502: real time    0.0502
    STRESS:  cpu time    0.1797: real time    0.1799
    FORCOR:  cpu time    0.1669: real time    0.1671
    FORHAR:  cpu time    0.1892: real time    0.1892
    MIXING:  cpu time    0.0248: real time    0.0248
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      97.72705    45.24425   -21.79486    -9.82061    -0.60421    -1.30034
  Hartree   181.19827   172.41139   160.54896    -1.63955    -0.10778    -0.22475
  E(xc)     -34.62448   -34.62468   -34.62514    -0.00004    -0.00000    -0.00001
  Local    -355.16953  -308.66350  -250.45244     8.69048     0.52208     1.13714
  n-local   -28.70517   -29.46201   -29.29808    -0.14065     0.00337    -0.00544
  augment     6.56770     7.54901     9.04203     0.18417     0.01389     0.02718
  Kinetic   132.26114   146.73389   165.68575     2.71139     0.17184     0.36467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.71753    -0.78415    -0.86628    -0.01480    -0.00081    -0.00156
  in kB      -0.14370    -0.15704    -0.17349    -0.00296    -0.00016    -0.00031
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.795E+02 0.369E+02 -.133E+01   -.867E+02 -.403E+02 0.145E+01   0.720E+01 0.337E+01 -.121E+00   -.806E-06 -.105E-05 -.815E-08
   -.616E+02 0.625E+02 0.534E-01   0.671E+02 -.682E+02 -.579E-01   -.556E+01 0.569E+01 0.438E-02   0.596E-06 -.113E-05 -.581E-07
   -.108E+02 -.599E+02 0.771E+00   0.196E+02 0.108E+03 -.140E+01   -.879E+01 -.486E+02 0.626E+00   0.300E-05 -.599E-05 -.526E-06
 -----------------------------------------------------------------------------------------------
   0.715E+01 0.395E+02 -.509E+00   0.000E+00 0.000E+00 0.000E+00   -.715E+01 -.395E+02 0.509E+00   0.279E-05 -.816E-05 -.592E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.91352     10.01500         0.025643      0.017492     -0.000613
     10.76305      9.63739     10.00000        -0.013306      0.020613     -0.000020
     10.10580     10.35764     10.00000        -0.012337     -0.038105      0.000633
 -----------------------------------------------------------------------------------
    total drift:                                0.000274     -0.000305     -0.000129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82769111 eV

  energy  without entropy=      -14.82769111  energy(sigma->0) =      -14.82769111
 
 d Force = 0.1614605E-02[ 0.253E-03, 0.298E-02]  d Energy = 0.1594196E-02 0.204E-04
 d Force =-0.5976823E+00[-0.583E+00,-0.613E+00]  d Ewald  =-0.5978593E+00 0.177E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2128: real time    0.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.71753     -0.01480     -0.00156
     -0.01480     -0.78415     -0.00081
     -0.00156     -0.00081     -0.86628
  FORCES: max atom, RMS     0.040057    0.032509
  FORCE total and by dimension    0.056307    0.038105
  Stress total and by dimension    1.371359    0.866282
 Finite differences progress:
  Degree of freedom:   3/  9
  Displacement:        1/  2
  Total:               5/ 18
    WAVPRE:  cpu time    0.1528: real time    0.1529
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0012: real time    0.0012

 real space projection operators:
  total allocation   :        561.59 KBytes
  max/ min on nodes  :         35.72          0.00

    ORTHCH:  cpu time    0.0174: real time    0.0174
     LOOP+:  cpu time    9.7499: real time    9.7987


----------------------------------------- Iteration    7(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2112: real time    0.2113
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1707: real time    0.1710
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0607: real time    0.0607
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time    0.4637: real time    0.4650

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4522480E-03  (-0.2559019E-01)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120410 magnetization 

 Broyden mixing:
  rms(total) = 0.16100E-01    rms(broyden)= 0.15991E-01
  rms(prec ) = 0.16435E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15889080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55550077
  PAW double counting   =       558.82048326     -561.10588307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71658269
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82723885 eV

  energy without entropy =      -14.82723885  energy(sigma->0) =      -14.82723885


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2100
    SETDIJ:  cpu time    0.0011: real time    0.0010
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1469: real time    0.1469
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0186: real time    0.0186
    --------------------------------------------
      LOOP:  cpu time    0.4763: real time    0.4774

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1475199E-03  (-0.2789010E-03)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120317 magnetization 

 Broyden mixing:
  rms(total) = 0.92529E-02    rms(broyden)= 0.92448E-02
  rms(prec ) = 0.95801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9525
  1.9525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15944219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55558881
  PAW double counting   =       558.83082173     -561.11628081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71620759
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82738637 eV

  energy without entropy =      -14.82738637  energy(sigma->0) =      -14.82738637


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2095: real time    0.2099
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0365: real time    0.0365
  RMM-DIIS:  cpu time    0.1463: real time    0.1463
    ORTHCH:  cpu time    0.0007: real time    0.0007
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0174: real time    0.0174
    --------------------------------------------
      LOOP:  cpu time    0.4732: real time    0.4746

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1295055E-03  (-0.9518540E-05)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120154 magnetization 

 Broyden mixing:
  rms(total) = 0.22060E-02    rms(broyden)= 0.22039E-02
  rms(prec ) = 0.24072E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7991
  1.0745  2.5238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.16212947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55565084
  PAW double counting   =       558.83296524     -561.11844922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71368694
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82751588 eV

  energy without entropy =      -14.82751588  energy(sigma->0) =      -14.82751588


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2102
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1456: real time    0.1456
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0176: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time    0.4742: real time    0.4755

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2937698E-04  (-0.1483329E-05)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120140 magnetization 

 Broyden mixing:
  rms(total) = 0.58589E-03    rms(broyden)= 0.58501E-03
  rms(prec ) = 0.78998E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1596
  1.0100  2.8478  2.6211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.16127273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55559848
  PAW double counting   =       558.82799023     -561.11343349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71456142
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82754526 eV

  energy without entropy =      -14.82754526  energy(sigma->0) =      -14.82754526


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1452: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0633: real time    0.0633
    MIXING:  cpu time    0.0185: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time    0.4758: real time    0.4774

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5261204E-04  (-0.1170077E-05)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120215 magnetization 

 Broyden mixing:
  rms(total) = 0.20829E-03    rms(broyden)= 0.20796E-03
  rms(prec ) = 0.32582E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0076
  3.0833  0.9948  2.3160  1.6364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15910054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55544717
  PAW double counting   =       558.81957721     -561.10495552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71669987
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82759787 eV

  energy without entropy =      -14.82759787  energy(sigma->0) =      -14.82759787


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2094: real time    0.2095
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1457: real time    0.1457
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0183: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time    0.4740: real time    0.4757

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2373274E-04  (-0.2463531E-06)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120126 magnetization 

 Broyden mixing:
  rms(total) = 0.11317E-03    rms(broyden)= 0.11303E-03
  rms(prec ) = 0.21831E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0341
  3.7281  2.5073  1.9837  0.9757  0.9757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.16052475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55551841
  PAW double counting   =       558.82261938     -561.10803642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71533189
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82762160 eV

  energy without entropy =      -14.82762160  energy(sigma->0) =      -14.82762160


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2092: real time    0.2096
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0366: real time    0.0366
  RMM-DIIS:  cpu time    0.1451: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0184: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time    0.4729: real time    0.4746

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3030959E-04  (-0.3735046E-06)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120125 magnetization 

 Broyden mixing:
  rms(total) = 0.61229E-04    rms(broyden)= 0.61134E-04
  rms(prec ) = 0.12267E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1562
  4.6186  2.6815  1.8775  1.8775  0.9972  0.8848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15978851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55546050
  PAW double counting   =       558.82141890     -561.10682507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71605141
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82765191 eV

  energy without entropy =      -14.82765191  energy(sigma->0) =      -14.82765191


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2094: real time    0.2094
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1452: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0187: real time    0.0191
    --------------------------------------------
      LOOP:  cpu time    0.4742: real time    0.4766

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1797848E-04  (-0.2225112E-06)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120170 magnetization 

 Broyden mixing:
  rms(total) = 0.44101E-04    rms(broyden)= 0.44055E-04
  rms(prec ) = 0.77157E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3324
  5.7911  3.0559  2.5903  0.9251  1.0030  1.4809  1.4809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15868948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55538822
  PAW double counting   =       558.81987522     -561.10526306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71711447
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82766989 eV

  energy without entropy =      -14.82766989  energy(sigma->0) =      -14.82766989


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2100
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1371: real time    0.1374
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0192: real time    0.0192
    --------------------------------------------
      LOOP:  cpu time    0.4663: real time    0.4680

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.1036226E-04  (-0.7098942E-07)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120121 magnetization 

 Broyden mixing:
  rms(total) = 0.44331E-04    rms(broyden)= 0.44314E-04
  rms(prec ) = 0.56256E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3382
  6.2483  3.5453  2.5661  2.1634  1.2375  1.0079  0.9686  0.9686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15927089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55541707
  PAW double counting   =       558.82148559     -561.10689797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71654772
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768025 eV

  energy without entropy =      -14.82768025  energy(sigma->0) =      -14.82768025


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2098
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1455: real time    0.1455
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0194: real time    0.0194
    --------------------------------------------
      LOOP:  cpu time    0.4756: real time    0.4769

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5008103E-05  (-0.2990221E-07)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120134 magnetization 

 Broyden mixing:
  rms(total) = 0.18609E-04    rms(broyden)= 0.18590E-04
  rms(prec ) = 0.27714E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5991
  7.6257  4.2159  2.8870  2.4634  2.0185  1.3098  1.0114  0.9531  0.9072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15879204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55538625
  PAW double counting   =       558.82059169     -561.10599401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71701083
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768526 eV

  energy without entropy =      -14.82768526  energy(sigma->0) =      -14.82768526


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2088: real time    0.2098
    SETDIJ:  cpu time    0.0010: real time    0.0009
    EDDIAG:  cpu time    0.0366: real time    0.0366
  RMM-DIIS:  cpu time    0.1374: real time    0.1374
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    0.4659: real time    0.4681

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.3533547E-05  (-0.1131953E-07)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120160 magnetization 

 Broyden mixing:
  rms(total) = 0.14578E-04    rms(broyden)= 0.14567E-04
  rms(prec ) = 0.17544E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5110
  8.0159  4.2946  3.0463  2.5300  2.0006  1.1652  1.1652  1.0056  1.0056  0.8807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15831685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55535718
  PAW double counting   =       558.81980424     -561.10519524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71747181
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768879 eV

  energy without entropy =      -14.82768879  energy(sigma->0) =      -14.82768879


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2098
    SETDIJ:  cpu time    0.0011: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1202: real time    0.1202
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0202: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    0.4507: real time    0.4523

 eigenvalue-minimisations  :    13
 total energy-change (2. order) :-0.7023078E-06  (-0.1778210E-08)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120132 magnetization 

 Broyden mixing:
  rms(total) = 0.85958E-05    rms(broyden)= 0.85856E-05
  rms(prec ) = 0.10848E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6383
  8.4713  5.0068  2.9922  2.9922  2.4427  2.1233  1.0860  1.0860  1.0005  0.9601
  0.8598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15887575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55538899
  PAW double counting   =       558.82087221     -561.10627764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71693099
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768950 eV

  energy without entropy =      -14.82768950  energy(sigma->0) =      -14.82768950


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1198: real time    0.1198
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    0.4506: real time    0.4518

 eigenvalue-minimisations  :    13
 total energy-change (2. order) :-0.1040323E-05  (-0.1594733E-08)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120128 magnetization 

 Broyden mixing:
  rms(total) = 0.73750E-05    rms(broyden)= 0.73735E-05
  rms(prec ) = 0.82176E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5859
  8.8337  5.3757  3.5386  2.8454  2.4874  1.9984  1.0520  1.0520  0.9101  0.9101
  1.0137  1.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15883918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55538637
  PAW double counting   =       558.82084534     -561.10625044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71696629
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769054 eV

  energy without entropy =      -14.82769054  energy(sigma->0) =      -14.82769054


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0374: real time    0.0374
  RMM-DIIS:  cpu time    0.1129: real time    0.1129
    ORTHCH:  cpu time    0.0003: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0206: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    0.4446: real time    0.4460

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1176547E-06  (-0.2094804E-09)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120133 magnetization 

 Broyden mixing:
  rms(total) = 0.29256E-05    rms(broyden)= 0.29243E-05
  rms(prec ) = 0.35834E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6142
  9.0391  5.6776  3.7374  2.9481  2.4687  2.1189  1.8844  1.1403  1.1403  1.0195
  0.9706  0.9706  0.8694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15866298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537631
  PAW double counting   =       558.82052714     -561.10592789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71713691
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769065 eV

  energy without entropy =      -14.82769065  energy(sigma->0) =      -14.82769065


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2092: real time    0.2093
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0366: real time    0.0366
  RMM-DIIS:  cpu time    0.1121: real time    0.1121
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    0.4428: real time    0.4443

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.2971749E-06  (-0.2349090E-09)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120142 magnetization 

 Broyden mixing:
  rms(total) = 0.37686E-05    rms(broyden)= 0.37659E-05
  rms(prec ) = 0.40946E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6422
  9.4320  6.3071  4.1477  3.1475  2.6887  2.4288  2.0248  1.1030  1.1030  0.9918
  0.9444  0.9444  0.9432  0.7846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15849875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55536726
  PAW double counting   =       558.82027575     -561.10567283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71729605
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769095 eV

  energy without entropy =      -14.82769095  energy(sigma->0) =      -14.82769095


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2102
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.0998: real time    0.0998
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0218: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    0.4320: real time    0.4335

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.6490239E-07  (-0.4245138E-10)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120142 magnetization 

 Broyden mixing:
  rms(total) = 0.27817E-05    rms(broyden)= 0.27816E-05
  rms(prec ) = 0.30245E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6064
  9.4810  6.5200  4.3134  3.2302  2.6032  2.4114  1.9774  1.2740  1.2740  1.0806
  1.0806  0.8714  0.9879  0.9958  0.9958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15855302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537044
  PAW double counting   =       558.82037779     -561.10577617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71724374
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769102 eV

  energy without entropy =      -14.82769102  energy(sigma->0) =      -14.82769102


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2105
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1094: real time    0.1094
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0222: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    0.4421: real time    0.4439

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.5488579E-07  (-0.4848211E-10)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120137 magnetization 

 Broyden mixing:
  rms(total) = 0.94935E-06    rms(broyden)= 0.94669E-06
  rms(prec ) = 0.10455E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6236
  9.6059  6.8071  4.5573  3.4890  2.9241  2.4973  2.1025  2.1025  1.1901  1.1901
  1.0058  0.9728  0.9222  0.8785  0.8666  0.8666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15868070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537769
  PAW double counting   =       558.82058318     -561.10598425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71712067
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769107 eV

  energy without entropy =      -14.82769107  energy(sigma->0) =      -14.82769107


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2096
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.0993: real time    0.0993
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0225: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time    0.4322: real time    0.4337

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.2902544E-07  (-0.7695178E-11)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120137 magnetization 

 Broyden mixing:
  rms(total) = 0.12978E-05    rms(broyden)= 0.12977E-05
  rms(prec ) = 0.13930E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5632
  9.6668  6.9304  4.7119  3.4953  3.0541  2.5224  2.1258  2.1258  1.2629  1.2629
  0.9329  0.9329  0.9972  0.9972  0.9723  0.8892  0.6939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15868270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537773
  PAW double counting   =       558.82055275     -561.10595329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71711925
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769110 eV

  energy without entropy =      -14.82769110  energy(sigma->0) =      -14.82769110


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2099
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0365: real time    0.0365
  RMM-DIIS:  cpu time    0.0957: real time    0.0959
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3442: real time    0.3457

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.6323887E-08  ( 0.0000000E+00)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7120137 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641872
  -Hartree energ DENC   =      -514.15863849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537516
  PAW double counting   =       558.82046351     -561.10586334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71716163
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769111 eV

  energy without entropy =      -14.82769111  energy(sigma->0) =      -14.82769111


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.1359       2 -44.1377       3 -81.5618
 
 
 
 E-fermi :  -6.8775     XC(G=0):  -0.0940     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0735      2.00000
      2     -13.1577      2.00000
      3      -9.2837      2.00000
      4      -7.3437      2.00000
      5      -0.9852      0.00000
      6       0.0150      0.00000
      7       0.2481      0.00000
      8       0.3241      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.206  -3.880  -0.001  -0.000  -0.002
 -3.880  -6.745  -0.004  -0.000  -0.008
 -0.001  -0.004  -0.322   0.000   0.004
 -0.000  -0.000   0.000  -0.324   0.000
 -0.002  -0.008   0.004   0.000  -0.316
 total augmentation occupancy for first ion, spin component:           1
  4.100  -0.892   0.321   0.011   0.654
 -0.892   0.238  -0.073  -0.002  -0.138
  0.321  -0.073   0.047   0.001   0.043
  0.011  -0.002   0.001   0.038   0.001
  0.654  -0.138   0.043   0.001   0.108


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.0260: real time    0.0260
    FORNL :  cpu time    0.0507: real time    0.0507
    STRESS:  cpu time    0.1807: real time    0.1807
    FORCOR:  cpu time    0.1668: real time    0.1671
    FORHAR:  cpu time    0.1891: real time    0.1893
    MIXING:  cpu time    0.0248: real time    0.0248
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      97.72705    45.24425   -21.79486    -9.82061     0.60421     1.30034
  Hartree   181.19826   172.41138   160.54896    -1.63955     0.10778     0.22475
  E(xc)     -34.62448   -34.62468   -34.62515    -0.00004     0.00000     0.00001
  Local    -355.16953  -308.66350  -250.45244     8.69048    -0.52208    -1.13714
  n-local   -28.70516   -29.46201   -29.29808    -0.14065    -0.00337     0.00544
  augment     6.56769     7.54901     9.04203     0.18417    -0.01389    -0.02718
  Kinetic   132.26113   146.73389   165.68574     2.71139    -0.17184    -0.36467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.71753    -0.78415    -0.86630    -0.01480     0.00081     0.00156
  in kB      -0.14370    -0.15704    -0.17349    -0.00296     0.00016     0.00031
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.795E+02 0.369E+02 0.133E+01   -.867E+02 -.403E+02 -.145E+01   0.720E+01 0.337E+01 0.121E+00   0.207E-05 0.154E-05 0.315E-06
   -.616E+02 0.625E+02 -.534E-01   0.671E+02 -.682E+02 0.579E-01   -.556E+01 0.569E+01 -.438E-02   -.142E-05 0.212E-05 0.572E-07
   -.108E+02 -.599E+02 -.771E+00   0.196E+02 0.108E+03 0.140E+01   -.879E+01 -.486E+02 -.626E+00   0.373E-06 0.645E-05 -.244E-06
 -----------------------------------------------------------------------------------------------
   0.715E+01 0.395E+02 0.509E+00   0.000E+00 0.000E+00 0.000E+00   -.715E+01 -.395E+02 -.509E+00   0.103E-05 0.101E-04 0.128E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.91352      9.98500         0.025643      0.017486      0.000612
     10.76305      9.63739     10.00000        -0.013303      0.020607      0.000020
     10.10580     10.35764     10.00000        -0.012341     -0.038093     -0.000632
 -----------------------------------------------------------------------------------
    total drift:                                0.000269     -0.000287      0.000128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82769111 eV

  energy  without entropy=      -14.82769111  energy(sigma->0) =      -14.82769111
 
 d Force = 0.4955405E-08[-0.184E-04, 0.184E-04]  d Energy = 0.3978471E-09 0.456E-08
 d Force =-0.3469447E-17[ 0.436E-01,-0.436E-01]  d Ewald  = 0.0000000E+00 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2124: real time    0.2124


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.71753     -0.01480      0.00156
     -0.01480     -0.78415      0.00081
      0.00156      0.00081     -0.86630
  FORCES: max atom, RMS     0.040047    0.032502
  FORCE total and by dimension    0.056295    0.038093
  Stress total and by dimension    1.371371    0.866296
 Finite differences progress:
  Degree of freedom:   3/  9
  Displacement:        2/  2
  Total:               6/ 18
    WAVPRE:  cpu time    0.1531: real time    0.1531
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0013: real time    0.0012

 real space projection operators:
  total allocation   :        561.36 KBytes
  max/ min on nodes  :         35.64          0.00

    ORTHCH:  cpu time    0.0175: real time    0.0175
     LOOP+:  cpu time    9.7197: real time    9.7541


----------------------------------------- Iteration    8(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2112: real time    0.2112
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1708: real time    0.1708
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0606: real time    0.0609
    MIXING:  cpu time    0.0187: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4635: real time    0.4663

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3138275E-02  (-0.1380114E-01)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7095583 magnetization 

 Broyden mixing:
  rms(total) = 0.14294E-01    rms(broyden)= 0.14242E-01
  rms(prec ) = 0.14834E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.64058334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53072649
  PAW double counting   =       558.82043721     -561.10583699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.21638466
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82455282 eV

  energy without entropy =      -14.82455282  energy(sigma->0) =      -14.82455282


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2098
    SETDIJ:  cpu time    0.0014: real time    0.0014
    EDDIAG:  cpu time    0.0365: real time    0.0365
  RMM-DIIS:  cpu time    0.1465: real time    0.1465
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0187: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4762: real time    0.4776

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1015420E-03  (-0.2119313E-03)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7098910 magnetization 

 Broyden mixing:
  rms(total) = 0.81931E-02    rms(broyden)= 0.81864E-02
  rms(prec ) = 0.84893E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8090
  1.8090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.45794194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51997861
  PAW double counting   =       557.44937297     -559.73184976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.39109962
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82445128 eV

  energy without entropy =      -14.82445128  energy(sigma->0) =      -14.82445128


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1453: real time    0.1456
    ORTHCH:  cpu time    0.0004: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0173: real time    0.0173
    --------------------------------------------
      LOOP:  cpu time    0.4725: real time    0.4739

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3621328E-04  (-0.3378809E-04)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7104785 magnetization 

 Broyden mixing:
  rms(total) = 0.28284E-02    rms(broyden)= 0.28249E-02
  rms(prec ) = 0.29924E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6123
  1.3495  1.8750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.35257152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51375300
  PAW double counting   =       556.12039464     -558.40084226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.49230983
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82448750 eV

  energy without entropy =      -14.82448750  energy(sigma->0) =      -14.82448750


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2101
    SETDIJ:  cpu time    0.0010: real time    0.0009
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1453: real time    0.1453
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0175: real time    0.0175
    --------------------------------------------
      LOOP:  cpu time    0.4734: real time    0.4745

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1017774E-04  (-0.5257658E-05)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102336 magnetization 

 Broyden mixing:
  rms(total) = 0.10410E-02    rms(broyden)= 0.10403E-02
  rms(prec ) = 0.11401E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5429
  2.4381  0.9714  1.2194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.41213690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51713051
  PAW double counting   =       555.97716495     -558.25864957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43509513
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82449767 eV

  energy without entropy =      -14.82449767  energy(sigma->0) =      -14.82449767


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1462: real time    0.1465
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0179: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time    0.4743: real time    0.4757

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1300156E-04  (-0.4162877E-06)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102080 magnetization 

 Broyden mixing:
  rms(total) = 0.41256E-03    rms(broyden)= 0.41242E-03
  rms(prec ) = 0.51341E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6951
  2.4613  0.9860  1.6666  1.6666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.41129649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51703709
  PAW double counting   =       555.79150549     -558.07284655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43599867
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82451067 eV

  energy without entropy =      -14.82451067  energy(sigma->0) =      -14.82451067


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2089: real time    0.2090
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0411: real time    0.0411
  RMM-DIIS:  cpu time    0.1447: real time    0.1447
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0182: real time    0.0182
    --------------------------------------------
      LOOP:  cpu time    0.4769: real time    0.4788

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1934330E-04  (-0.9005943E-06)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7103206 magnetization 

 Broyden mixing:
  rms(total) = 0.47244E-03    rms(broyden)= 0.47219E-03
  rms(prec ) = 0.53493E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6167
  2.6540  2.2951  1.0150  1.0597  1.0597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.39577331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51612366
  PAW double counting   =       555.75231357     -558.03318735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.45109504
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82453002 eV

  energy without entropy =      -14.82453002  energy(sigma->0) =      -14.82453002


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0373: real time    0.0374
  RMM-DIIS:  cpu time    0.1450: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0185: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time    0.4738: real time    0.4752

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1026836E-04  (-0.5210626E-06)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102351 magnetization 

 Broyden mixing:
  rms(total) = 0.14786E-03    rms(broyden)= 0.14753E-03
  rms(prec ) = 0.20552E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8814
  3.5530  2.3179  2.3179  1.0106  1.0444  1.0444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.41323416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51710658
  PAW double counting   =       555.77738416     -558.05862174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43426360
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82454029 eV

  energy without entropy =      -14.82454029  energy(sigma->0) =      -14.82454029


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1452: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time    0.4746: real time    0.4759

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2299167E-04  (-0.2667172E-06)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102365 magnetization 

 Broyden mixing:
  rms(total) = 0.78620E-04    rms(broyden)= 0.78582E-04
  rms(prec ) = 0.10591E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8054
  3.9339  2.5090  1.7895  1.2956  0.9958  1.0569  1.0569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.41131430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51696671
  PAW double counting   =       555.77312019     -558.05432020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43610415
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82456328 eV

  energy without entropy =      -14.82456328  energy(sigma->0) =      -14.82456328


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2099
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1529: real time    0.1529
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0194: real time    0.0194
    --------------------------------------------
      LOOP:  cpu time    0.4822: real time    0.4835

 eigenvalue-minimisations  :    17
 total energy-change (2. order) :-0.5309208E-05  (-0.6756467E-07)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102497 magnetization 

 Broyden mixing:
  rms(total) = 0.38922E-04    rms(broyden)= 0.38870E-04
  rms(prec ) = 0.63176E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9761
  4.6711  2.4630  2.3875  2.3875  1.0393  1.0393  1.0161  0.8053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.40925298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51684670
  PAW double counting   =       555.77253509     -558.05368455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43810131
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82456859 eV

  energy without entropy =      -14.82456859  energy(sigma->0) =      -14.82456859


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2098
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0366: real time    0.0366
  RMM-DIIS:  cpu time    0.1370: real time    0.1370
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0194: real time    0.0194
    --------------------------------------------
      LOOP:  cpu time    0.4668: real time    0.4680

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.8650242E-05  (-0.5278144E-07)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102549 magnetization 

 Broyden mixing:
  rms(total) = 0.41011E-04    rms(broyden)= 0.40992E-04
  rms(prec ) = 0.49204E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0234
  5.8808  3.0221  2.4083  1.9756  1.0371  1.0371  1.0220  0.9138  0.9138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.40799552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51677188
  PAW double counting   =       555.76856902     -558.04970731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43930377
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82457724 eV

  energy without entropy =      -14.82457724  energy(sigma->0) =      -14.82457724


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2089: real time    0.2093
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1459: real time    0.1464
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    0.4752: real time    0.4778

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1557305E-05  (-0.1337614E-07)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102509 magnetization 

 Broyden mixing:
  rms(total) = 0.16355E-04    rms(broyden)= 0.16332E-04
  rms(prec ) = 0.24073E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1512
  6.4078  3.4357  2.4348  2.1933  2.1933  1.0504  1.0504  0.9800  0.9800  0.7858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.40863900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51680675
  PAW double counting   =       555.77080103     -558.05195823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43867781
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82457880 eV

  energy without entropy =      -14.82457880  energy(sigma->0) =      -14.82457880


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1369: real time    0.1371
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0203: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    0.4677: real time    0.4693

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.2625160E-05  (-0.8397674E-08)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102459 magnetization 

 Broyden mixing:
  rms(total) = 0.19454E-04    rms(broyden)= 0.19438E-04
  rms(prec ) = 0.21972E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2060
  7.5721  3.9299  2.7020  2.3517  1.9495  1.0542  1.0542  1.0116  0.9408  0.9408
  0.7596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.40933003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51684156
  PAW double counting   =       555.77280011     -558.05396981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43801172
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82458142 eV

  energy without entropy =      -14.82458142  energy(sigma->0) =      -14.82458142


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2094: real time    0.2096
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1197: real time    0.1197
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    0.4500: real time    0.4516

 eigenvalue-minimisations  :    13
 total energy-change (2. order) :-0.3824652E-06  (-0.1208958E-08)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102470 magnetization 

 Broyden mixing:
  rms(total) = 0.10484E-04    rms(broyden)= 0.10483E-04
  rms(prec ) = 0.12384E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3158
  8.0291  4.4693  2.7187  2.3592  2.3592  1.8812  1.0648  1.0648  1.0348  1.0348
  0.9959  0.7778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.40900967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51682368
  PAW double counting   =       555.77201425     -558.05317669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43832184
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82458180 eV

  energy without entropy =      -14.82458180  energy(sigma->0) =      -14.82458180


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2138: real time    0.2156
    SETDIJ:  cpu time    0.0014: real time    0.0014
    EDDIAG:  cpu time    0.0372: real time    0.0372
  RMM-DIIS:  cpu time    0.1206: real time    0.1206
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    0.4576: real time    0.4606

 eigenvalue-minimisations  :    13
 total energy-change (2. order) :-0.7778291E-06  (-0.1710227E-08)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102495 magnetization 

 Broyden mixing:
  rms(total) = 0.70285E-05    rms(broyden)= 0.70174E-05
  rms(prec ) = 0.78473E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3131
  8.5007  4.9263  3.1192  2.5274  2.2270  1.8783  1.0684  1.0684  1.0395  1.0395
  1.0182  0.8583  0.7986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.40853198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51679880
  PAW double counting   =       555.77104301     -558.05220091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43877997
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82458258 eV

  energy without entropy =      -14.82458258  energy(sigma->0) =      -14.82458258


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2107
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0371
  RMM-DIIS:  cpu time    0.1096: real time    0.1097
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    0.4420: real time    0.4448

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.1239766E-06  (-0.1730367E-09)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102495 magnetization 

 Broyden mixing:
  rms(total) = 0.55806E-05    rms(broyden)= 0.55794E-05
  rms(prec ) = 0.61957E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4145
  9.0013  5.2768  3.5238  2.7544  2.4719  1.8695  1.8695  1.0610  1.0610  1.1272
  1.1272  1.0059  0.7801  0.8730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.40865284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51680548
  PAW double counting   =       555.77137267     -558.05253272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43866376
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82458270 eV

  energy without entropy =      -14.82458270  energy(sigma->0) =      -14.82458270


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2119: real time    0.2119
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1233: real time    0.1234
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0219: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    0.4585: real time    0.4597

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.2512559E-06  (-0.2405240E-09)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102486 magnetization 

 Broyden mixing:
  rms(total) = 0.26581E-05    rms(broyden)= 0.26537E-05
  rms(prec ) = 0.29173E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3766
  9.1849  5.7230  3.7520  2.8136  2.4678  1.9767  1.4839  1.4839  1.0559  1.0559
  1.0494  1.0095  0.7834  0.9043  0.9043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.40890606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51681898
  PAW double counting   =       555.77187355     -558.05303706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43842083
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82458296 eV

  energy without entropy =      -14.82458296  energy(sigma->0) =      -14.82458296


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2104
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1000: real time    0.1000
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0221: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time    0.4326: real time    0.4339

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.5272852E-07  (-0.3009148E-10)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102487 magnetization 

 Broyden mixing:
  rms(total) = 0.10955E-05    rms(broyden)= 0.10953E-05
  rms(prec ) = 0.12640E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4233
  9.4404  5.9670  3.9094  2.8768  2.4378  2.4378  1.9025  1.9025  1.0603  1.0603
  1.0956  1.0956  1.0050  0.7796  0.9011  0.9011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.40881421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51681373
  PAW double counting   =       555.77164813     -558.05280992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43850921
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82458301 eV

  energy without entropy =      -14.82458301  energy(sigma->0) =      -14.82458301


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2101
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0366: real time    0.0366
  RMM-DIIS:  cpu time    0.1133: real time    0.1136
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0225: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time    0.4464: real time    0.4481

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.7435096E-07  (-0.5978684E-10)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102492 magnetization 

 Broyden mixing:
  rms(total) = 0.27968E-05    rms(broyden)= 0.27957E-05
  rms(prec ) = 0.30020E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3757
  9.5404  6.2683  4.1891  2.8314  2.8314  2.5327  1.8461  1.4324  1.4324  1.0556
  1.0556  1.1034  0.9926  0.9244  0.8383  0.7779  0.7345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.40870723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51680746
  PAW double counting   =       555.77142815     -558.05258835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43861159
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82458308 eV

  energy without entropy =      -14.82458308  energy(sigma->0) =      -14.82458308


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2100
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.0958: real time    0.0958
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0232: real time    0.0232
    --------------------------------------------
      LOOP:  cpu time    0.4290: real time    0.4306

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.1172265E-07  ( 0.0000000E+00)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102491 magnetization 

 Broyden mixing:
  rms(total) = 0.15055E-05    rms(broyden)= 0.15053E-05
  rms(prec ) = 0.16118E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3773
  9.5480  6.7254  4.3752  3.1351  2.5895  2.5895  2.0497  1.4579  1.4579  1.0552
  1.0552  1.0586  1.0586  0.7808  1.0073  1.0073  0.9202  0.9202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.40878916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51681209
  PAW double counting   =       555.77160104     -558.05276295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43853258
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82458309 eV

  energy without entropy =      -14.82458309  energy(sigma->0) =      -14.82458309


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2098
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.0957: real time    0.0957
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3444: real time    0.3465

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.7603148E-08  ( 0.0000000E+00)
 number of electron       8.0000007 magnetization 
 augmentation part        0.7102491 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.18537351
  -Hartree energ DENC   =      -513.40884523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51681542
  PAW double counting   =       555.77169034     -558.05285353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43847857
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82458310 eV

  energy without entropy =      -14.82458310  energy(sigma->0) =      -14.82458310


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.1291       2 -44.0097       3 -81.5504
 
 
 
 E-fermi :  -6.8584     XC(G=0):  -0.0941     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0055      2.00000
      2     -13.1405      2.00000
      3      -9.2447      2.00000
      4      -7.3286      2.00000
      5      -1.0003      0.00000
      6       0.0146      0.00000
      7       0.2444      0.00000
      8       0.3237      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.206  -3.880  -0.001  -0.000  -0.002
 -3.880  -6.745  -0.004  -0.000  -0.008
 -0.001  -0.004  -0.322   0.000   0.004
 -0.000  -0.000   0.000  -0.324   0.000
 -0.002  -0.008   0.004   0.000  -0.316
 total augmentation occupancy for first ion, spin component:           1
  4.100  -0.892   0.321  -0.000   0.655
 -0.892   0.238  -0.073   0.000  -0.138
  0.321  -0.073   0.047  -0.000   0.043
 -0.000   0.000  -0.000   0.038  -0.000
  0.655  -0.138   0.043  -0.000   0.108


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0615
    FORLOC:  cpu time    0.0263: real time    0.0263
    FORNL :  cpu time    0.0508: real time    0.0508
    STRESS:  cpu time    0.1806: real time    0.1810
    FORCOR:  cpu time    0.1672: real time    0.1672
    FORHAR:  cpu time    0.1895: real time    0.1895
    MIXING:  cpu time    0.0249: real time    0.0249
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      98.24247    43.75994   -21.81702    -9.40063    -0.00000     0.00000
  Hartree   181.14773   171.98009   160.28106    -1.69301     0.00000     0.00000
  E(xc)     -34.58589   -34.58608   -34.58657    -0.00006    -0.00000    -0.00000
  Local    -355.56079  -307.15605  -250.06233     8.59087    -0.00000    -0.00000
  n-local   -28.61953   -29.32203   -29.24299    -0.18557     0.00000    -0.00000
  augment     6.55062     7.55506     9.03074     0.17941     0.00000     0.00000
  Kinetic   131.79502   146.74899   165.50327     2.75595    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.00287    -0.99257    -0.86634     0.24695    -0.00000    -0.00000
  in kB      -0.20085    -0.19878    -0.17350     0.04946    -0.00000    -0.00000
  external pressure =       -0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.795E+02 0.369E+02 -.224E-06   -.866E+02 -.403E+02 0.253E-18   0.720E+01 0.337E+01 0.657E-07   -.167E-05 -.134E-05 -.297E-07
   -.614E+02 0.610E+02 -.271E-06   0.665E+02 -.661E+02 0.161E-17   -.543E+01 0.541E+01 -.419E-07   0.117E-05 -.174E-05 -.170E-07
   -.111E+02 -.585E+02 -.506E-05   0.202E+02 0.106E+03 -.104E-16   -.873E+01 -.482E+02 0.339E-05   0.102E-05 -.819E-05 -.211E-05
 -----------------------------------------------------------------------------------------------
   0.696E+01 0.394E+02 -.555E-05   0.000E+00 0.000E+00 -.849E-17   -.695E+01 -.394E+02 0.341E-05   0.527E-06 -.113E-04 -.216E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.91352     10.00000         0.058070     -0.034911      0.000001
     10.77805      9.63739     10.00000        -0.399325      0.344514      0.000001
     10.10580     10.35764     10.00000         0.341255     -0.309604     -0.000002
 -----------------------------------------------------------------------------------
    total drift:                                0.000329      0.000119     -0.000004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82458310 eV

  energy  without entropy=      -14.82458310  energy(sigma->0) =      -14.82458310
 
 d Force =-0.3090110E-02[-0.599E-02,-0.190E-03]  d Energy =-0.3108004E-02 0.179E-04
 d Force = 0.9910073E+00[ 0.997E+00, 0.985E+00]  d Ewald  = 0.9910452E+00-0.379E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2127: real time    0.2130


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -1.00287      0.24695     -0.00000
      0.24695     -0.99257     -0.00000
     -0.00000     -0.00000     -0.86634
  FORCES: max atom, RMS     0.527400    0.406223
  FORCE total and by dimension    0.703599    0.399325
  Stress total and by dimension    1.692174    1.002865
 Finite differences progress:
  Degree of freedom:   4/  9
  Displacement:        1/  2
  Total:               7/ 18
    WAVPRE:  cpu time    0.1536: real time    0.1537
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0004: real time    0.0004

 real space projection operators:
  total allocation   :        561.83 KBytes
  max/ min on nodes  :         35.99          0.00

    ORTHCH:  cpu time    0.0175: real time    0.0175
     LOOP+:  cpu time   10.2274: real time   10.2667


----------------------------------------- Iteration    9(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2110: real time    0.2114
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.1708: real time    0.1711
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0183: real time    0.0183
    --------------------------------------------
      LOOP:  cpu time    0.4635: real time    0.4651

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6956012E-03  (-0.3025641E-01)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7156151 magnetization 

 Broyden mixing:
  rms(total) = 0.24138E-01    rms(broyden)= 0.24085E-01
  rms(prec ) = 0.25244E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.45206365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56681541
  PAW double counting   =       555.77169529     -558.05285911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.45914717
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82527870 eV

  energy without entropy =      -14.82527870  energy(sigma->0) =      -14.82527870


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2103
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1467: real time    0.1468
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0186: real time    0.0186
    --------------------------------------------
      LOOP:  cpu time    0.4761: real time    0.4774

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.5402324E-03  (-0.5085579E-03)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7145609 magnetization 

 Broyden mixing:
  rms(total) = 0.13605E-01    rms(broyden)= 0.13595E-01
  rms(prec ) = 0.14095E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7238
  1.7238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.83676256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.58915382
  PAW double counting   =       558.65959453     -560.94815947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.08884531
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82473846 eV

  energy without entropy =      -14.82473846  energy(sigma->0) =      -14.82473846


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2103
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1557: real time    0.1558
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0625: real time    0.0625
    MIXING:  cpu time    0.0177: real time    0.0177
    --------------------------------------------
      LOOP:  cpu time    0.4850: real time    0.4866

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3768318E-05  (-0.1051089E-03)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7134855 magnetization 

 Broyden mixing:
  rms(total) = 0.49911E-02    rms(broyden)= 0.49856E-02
  rms(prec ) = 0.52369E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6705
  1.6705  1.6705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -515.02520945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60029241
  PAW double counting   =       561.16771590     -563.45948020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.90834142
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82474223 eV

  energy without entropy =      -14.82474223  energy(sigma->0) =      -14.82474223


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2107
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1455: real time    0.1455
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0608: real time    0.0611
    MIXING:  cpu time    0.0178: real time    0.0178
    --------------------------------------------
      LOOP:  cpu time    0.4736: real time    0.4757

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2984598E-04  (-0.2484182E-04)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7140465 magnetization 

 Broyden mixing:
  rms(total) = 0.22148E-02    rms(broyden)= 0.22134E-02
  rms(prec ) = 0.23609E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5141
  2.3934  1.0745  1.0745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.89848395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59318883
  PAW double counting   =       561.49798835     -563.78745935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.03028650
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82477208 eV

  energy without entropy =      -14.82477208  energy(sigma->0) =      -14.82477208


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2105
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1465: real time    0.1465
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0626: real time    0.0626
    MIXING:  cpu time    0.0180: real time    0.0180
    --------------------------------------------
      LOOP:  cpu time    0.4766: real time    0.4778

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2831182E-04  (-0.1809316E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7139548 magnetization 

 Broyden mixing:
  rms(total) = 0.64974E-03    rms(broyden)= 0.64968E-03
  rms(prec ) = 0.77928E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5745
  2.3966  1.4720  1.4720  0.9572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.93080860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59517630
  PAW double counting   =       561.96858217     -564.25632142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.00170938
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82480039 eV

  energy without entropy =      -14.82480039  energy(sigma->0) =      -14.82480039


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2098
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1450: real time    0.1453
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0181: real time    0.0181
    --------------------------------------------
      LOOP:  cpu time    0.4734: real time    0.4751

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2938106E-04  (-0.2470037E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7137553 magnetization 

 Broyden mixing:
  rms(total) = 0.72695E-03    rms(broyden)= 0.72638E-03
  rms(prec ) = 0.82236E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5947
  2.5928  2.2408  1.0039  1.0681  1.0681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.95217488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59647266
  PAW double counting   =       562.02714274     -564.31514422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.98140661
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82482977 eV

  energy without entropy =      -14.82482977  energy(sigma->0) =      -14.82482977


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1448: real time    0.1449
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0184: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time    0.4741: real time    0.4755

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2061479E-04  (-0.1424710E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7138939 magnetization 

 Broyden mixing:
  rms(total) = 0.28480E-03    rms(broyden)= 0.28440E-03
  rms(prec ) = 0.35624E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6526
  2.7464  2.0765  2.0765  0.9967  1.0098  1.0098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.92214980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59480824
  PAW double counting   =       561.99330990     -564.28095390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.01014536
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82485039 eV

  energy without entropy =      -14.82485039  energy(sigma->0) =      -14.82485039


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2097
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1460: real time    0.1462
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0187: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4747: real time    0.4761

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2126093E-04  (-0.3409286E-06)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7138494 magnetization 

 Broyden mixing:
  rms(total) = 0.12504E-03    rms(broyden)= 0.12496E-03
  rms(prec ) = 0.17909E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8273
  3.9356  2.4933  1.6761  1.6761  1.0013  1.0044  1.0044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.93200011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59538783
  PAW double counting   =       562.01419972     -564.30205235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.00068727
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82487165 eV

  energy without entropy =      -14.82487165  energy(sigma->0) =      -14.82487165


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2097
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1454: real time    0.1457
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0192: real time    0.0192
    --------------------------------------------
      LOOP:  cpu time    0.4752: real time    0.4767

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1653869E-04  (-0.2031804E-06)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7138613 magnetization 

 Broyden mixing:
  rms(total) = 0.51300E-04    rms(broyden)= 0.51232E-04
  rms(prec ) = 0.83991E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9303
  4.4182  2.5867  2.5867  1.4109  1.4109  1.0096  1.0096  1.0095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.92663150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59508008
  PAW double counting   =       561.99944202     -564.28691920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.00614012
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82488818 eV

  energy without entropy =      -14.82488818  energy(sigma->0) =      -14.82488818


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1455: real time    0.1457
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0194: real time    0.0194
    --------------------------------------------
      LOOP:  cpu time    0.4752: real time    0.4766

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8865585E-05  (-0.8537888E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7138698 magnetization 

 Broyden mixing:
  rms(total) = 0.65068E-04    rms(broyden)= 0.65032E-04
  rms(prec ) = 0.77989E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0563
  5.7384  2.9101  2.1887  2.1887  1.4798  0.9995  0.9995  1.0009  1.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.92611774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59504274
  PAW double counting   =       562.00296097     -564.29051586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.00654770
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82489705 eV

  energy without entropy =      -14.82489705  energy(sigma->0) =      -14.82489705


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2099
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1376: real time    0.1377
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    0.4683: real time    0.4696

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.4209364E-05  (-0.3671556E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7138608 magnetization 

 Broyden mixing:
  rms(total) = 0.12423E-04    rms(broyden)= 0.12374E-04
  rms(prec ) = 0.23536E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2233
  6.9926  3.6051  2.5121  2.0264  1.6407  1.0007  1.0007  1.4794  0.9873  0.9873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.92781086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59514228
  PAW double counting   =       562.00188849     -564.28943747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.00496424
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490126 eV

  energy without entropy =      -14.82490126  energy(sigma->0) =      -14.82490126


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2099
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0366: real time    0.0368
  RMM-DIIS:  cpu time    0.1455: real time    0.1455
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    0.4756: real time    0.4773

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2445682E-05  (-0.1308990E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7138567 magnetization 

 Broyden mixing:
  rms(total) = 0.22504E-04    rms(broyden)= 0.22491E-04
  rms(prec ) = 0.26133E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2967
  7.4993  3.9309  2.8538  2.3843  1.9559  1.6041  0.9987  0.9987  0.9921  0.9921
  1.0532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.92840140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59517369
  PAW double counting   =       562.00345692     -564.29105173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.00436172
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490371 eV

  energy without entropy =      -14.82490371  energy(sigma->0) =      -14.82490371


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1294: real time    0.1294
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    0.4608: real time    0.4622

 eigenvalue-minimisations  :    14
 total energy-change (2. order) :-0.1093894E-05  (-0.2758874E-08)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7138608 magnetization 

 Broyden mixing:
  rms(total) = 0.68748E-05    rms(broyden)= 0.68460E-05
  rms(prec ) = 0.87728E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2723
  8.1059  4.1769  2.9324  2.3959  1.9669  1.4236  1.4236  0.9993  0.9993  0.9975
  0.9975  0.8493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.92744110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59511695
  PAW double counting   =       562.00151709     -564.28906849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.00530979
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490480 eV

  energy without entropy =      -14.82490480  energy(sigma->0) =      -14.82490480


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1132: real time    0.1132
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0599: real time    0.0644
    MIXING:  cpu time    0.0207: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    0.4423: real time    0.4489

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.3410713E-06  (-0.2909335E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7138608 magnetization 

 Broyden mixing:
  rms(total) = 0.40116E-05    rms(broyden)= 0.40104E-05
  rms(prec ) = 0.55339E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4214
  8.6946  5.0660  3.2702  2.5813  2.1622  2.1622  1.4843  0.9987  0.9987  1.1106
  0.9903  0.9903  0.9682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.92755293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59512456
  PAW double counting   =       562.00186953     -564.28942940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.00519744
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490514 eV

  energy without entropy =      -14.82490514  energy(sigma->0) =      -14.82490514


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2032: real time    0.2204
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0365: real time    0.0375
  RMM-DIIS:  cpu time    0.1101: real time    0.1183
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0594: real time    0.0659
    MIXING:  cpu time    0.0212: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    0.4323: real time    0.4671

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.4454666E-06  (-0.4141398E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7138609 magnetization 

 Broyden mixing:
  rms(total) = 0.40860E-05    rms(broyden)= 0.40852E-05
  rms(prec ) = 0.46475E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4134
  8.9579  5.3571  3.5557  2.6426  2.1740  2.1740  1.4973  1.4973  0.9992  0.9992
  1.0090  1.0090  1.0021  0.9137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.92756551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59512545
  PAW double counting   =       562.00217175     -564.28973228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.00518553
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490559 eV

  energy without entropy =      -14.82490559  energy(sigma->0) =      -14.82490559


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  16)  ---------------------------------------


    POTLOK:  cpu time    0.1993: real time    0.2170
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0374: real time    0.0419
  RMM-DIIS:  cpu time    0.1080: real time    0.1151
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0601: real time    0.0620
    MIXING:  cpu time    0.0201: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time    0.4271: real time    0.4619

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.1619914E-06  (-0.1265690E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7138605 magnetization 

 Broyden mixing:
  rms(total) = 0.17078E-05    rms(broyden)= 0.17067E-05
  rms(prec ) = 0.20208E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5062
  9.3068  6.0870  3.9665  2.9013  2.3916  2.3916  2.0590  1.5418  0.9989  0.9989
  1.0971  1.0048  1.0048  0.9471  0.8952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.92764997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59512957
  PAW double counting   =       562.00233579     -564.28989526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.00510642
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490575 eV

  energy without entropy =      -14.82490575  energy(sigma->0) =      -14.82490575


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2099
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1127: real time    0.1127
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0221: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time    0.4457: real time    0.4468

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1206041E-06  (-0.1024780E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7138599 magnetization 

 Broyden mixing:
  rms(total) = 0.31073E-05    rms(broyden)= 0.31057E-05
  rms(prec ) = 0.33535E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5013
  9.4368  6.3507  4.1980  3.1983  2.6274  2.2989  1.9997  1.4763  1.4763  0.9989
  0.9989  1.0437  1.0437  0.9468  0.9628  0.9628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.92777213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59513614
  PAW double counting   =       562.00241244     -564.28997327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.00498959
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490587 eV

  energy without entropy =      -14.82490587  energy(sigma->0) =      -14.82490587


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2101
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.0957: real time    0.0957
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0226: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time    0.4286: real time    0.4301

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.4013498E-07  ( 0.0000000E+00)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7138599 magnetization 

 Broyden mixing:
  rms(total) = 0.18614E-05    rms(broyden)= 0.18613E-05
  rms(prec ) = 0.20106E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5343
  9.5620  6.8511  4.5976  3.3008  2.5847  2.3783  2.3783  1.8609  1.6566  0.9988
  0.9988  1.0709  1.0709  1.0096  0.9492  0.9492  0.8649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.92770123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59513242
  PAW double counting   =       562.00224253     -564.28980551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.00505466
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490591 eV

  energy without entropy =      -14.82490591  energy(sigma->0) =      -14.82490591


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2156: real time    0.2233
    SETDIJ:  cpu time    0.0071: real time    0.0071
    EDDIAG:  cpu time    0.0486: real time    0.0488
  RMM-DIIS:  cpu time    0.1384: real time    0.1395
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0676: real time    0.0681
    MIXING:  cpu time    0.0283: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time    0.5068: real time    0.5177

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.1725670E-07  (-0.4222223E-10)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7138605 magnetization 

 Broyden mixing:
  rms(total) = 0.13319E-05    rms(broyden)= 0.13300E-05
  rms(prec ) = 0.14275E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4136
  9.6108  6.8793  4.5634  3.3038  2.5771  2.3396  2.3396  1.9450  1.6225  0.9988
  0.9988  1.0349  1.0349  1.0091  0.9456  0.9456  0.8623  0.4343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.92760689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59512716
  PAW double counting   =       562.00209501     -564.28965734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.00514441
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490593 eV

  energy without entropy =      -14.82490593  energy(sigma->0) =      -14.82490593


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2409: real time    0.2426
    SETDIJ:  cpu time    0.0067: real time    0.0067
    EDDIAG:  cpu time    0.0513: real time    0.0513
  RMM-DIIS:  cpu time    0.1247: real time    0.1250
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.4247: real time    0.4281

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.1056833E-08  ( 0.0000000E+00)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7138605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.19856558
  -Hartree energ DENC   =      -514.92762363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59512810
  PAW double counting   =       562.00214105     -564.28970358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.00512840
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490593 eV

  energy without entropy =      -14.82490593  energy(sigma->0) =      -14.82490593


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.1464       2 -44.2866       3 -81.5740
 
 
 
 E-fermi :  -6.8948     XC(G=0):  -0.0938     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1449      2.00000
      2     -13.1749      2.00000
      3      -9.3235      2.00000
      4      -7.3592      2.00000
      5      -0.9712      0.00000
      6       0.0154      0.00000
      7       0.2514      0.00000
      8       0.3240      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.206  -3.880  -0.001   0.000  -0.002
 -3.880  -6.745  -0.004  -0.000  -0.008
 -0.001  -0.004  -0.322   0.000   0.004
  0.000  -0.000   0.000  -0.324   0.000
 -0.002  -0.008   0.004   0.000  -0.316
 total augmentation occupancy for first ion, spin component:           1
  4.102  -0.892   0.322   0.000   0.654
 -0.892   0.238  -0.073  -0.000  -0.138
  0.322  -0.073   0.047   0.000   0.043
  0.000  -0.000   0.000   0.038   0.000
  0.654  -0.138   0.043   0.000   0.108


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0682: real time    0.0688
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.0710: real time    0.0711
    STRESS:  cpu time    0.2411: real time    0.2420
    FORCOR:  cpu time    0.1995: real time    0.2010
    FORHAR:  cpu time    0.2240: real time    0.2248
    MIXING:  cpu time    0.0272: real time    0.0274
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      97.22932    46.78564   -21.81640   -10.19356    -0.00000     0.00000
  Hartree   181.25904   172.85258   160.81607    -1.57907    -0.00000    -0.00000
  E(xc)     -34.66426   -34.66447   -34.66491    -0.00002    -0.00000    -0.00000
  Local    -354.79914  -310.20899  -250.81438     8.74467    -0.00000    -0.00000
  n-local   -28.79467   -29.60950   -29.35775    -0.09798    -0.00000    -0.00000
  augment     6.58459     7.54183     9.05519     0.18909     0.00000     0.00000
  Kinetic   132.73204   146.71993   165.88831     2.65707     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.42557    -0.55548    -0.86636    -0.27979     0.00000     0.00000
  in kB      -0.08523    -0.11125    -0.17351    -0.05603     0.00000     0.00000
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.796E+02 0.370E+02 0.281E-08   -.869E+02 -.403E+02 0.234E-18   0.720E+01 0.338E+01 -.105E-08   -.388E-05 -.323E-05 -.130E-07
   -.616E+02 0.640E+02 0.176E-08   0.677E+02 -.703E+02 0.108E-17   -.569E+01 0.598E+01 -.131E-08   0.293E-05 -.479E-05 -.125E-07
   -.106E+02 -.613E+02 0.449E-06   0.191E+02 0.111E+03 -.981E-17   -.888E+01 -.490E+02 -.208E-06   -.230E-05 -.210E-04 -.224E-06
 -----------------------------------------------------------------------------------------------
   0.738E+01 0.396E+02 0.454E-06   -.711E-14 0.000E+00 -.849E-17   -.738E+01 -.396E+02 -.211E-06   -.324E-05 -.290E-04 -.249E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.91352     10.00000        -0.018667      0.065957     -0.000000
     10.74805      9.63739     10.00000         0.384012     -0.328629     -0.000000
     10.10580     10.35764     10.00000        -0.365345      0.262672      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000130     -0.000013     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82490593 eV

  energy  without entropy=      -14.82490593  energy(sigma->0) =      -14.82490593
 
 d Force = 0.2296969E-03[-0.115E-01, 0.120E-01]  d Energy = 0.3228249E-03-0.931E-04
 d Force =-0.2012906E+01[-0.203E+01,-0.199E+01]  d Ewald  =-0.2013192E+01 0.286E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2409: real time    0.2434


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.42557     -0.27979      0.00000
     -0.27979     -0.55548      0.00000
      0.00000      0.00000     -0.86636
  FORCES: max atom, RMS     0.505433    0.392698
  FORCE total and by dimension    0.680173    0.384012
  Stress total and by dimension    1.181874    0.866365
 Finite differences progress:
  Degree of freedom:   4/  9
  Displacement:        2/  2
  Total:               8/ 18
    WAVPRE:  cpu time    0.1203: real time    0.1835
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0002: real time    0.0002

 real space projection operators:
  total allocation   :        561.87 KBytes
  max/ min on nodes  :         35.84          0.00

    ORTHCH:  cpu time    0.0237: real time    0.0238
     LOOP+:  cpu time   10.5177: real time   10.7046


----------------------------------------- Iteration   10(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1764: real time    0.2425
    SETDIJ:  cpu time    0.0009: real time    0.0029
     EDDAV:  cpu time    0.1558: real time    0.2170
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0501: real time    0.0692
    MIXING:  cpu time    0.0145: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    0.3988: real time    0.5563

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1794288E-03  (-0.1329132E-01)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7155921 magnetization 

 Broyden mixing:
  rms(total) = 0.10809E-01    rms(broyden)= 0.10711E-01
  rms(prec ) = 0.11074E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.92540514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59474721
  PAW double counting   =       562.00228979     -564.28985240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.02421444
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82472650 eV

  energy without entropy =      -14.82472650  energy(sigma->0) =      -14.82472650


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1742: real time    0.2452
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0340: real time    0.0446
  RMM-DIIS:  cpu time    0.1375: real time    0.1910
    ORTHCH:  cpu time    0.0004: real time    0.0024
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0506: real time    0.0699
    MIXING:  cpu time    0.0143: real time    0.0192
    --------------------------------------------
      LOOP:  cpu time    0.4130: real time    0.5760

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2375331E-05  (-0.9830873E-04)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7151025 magnetization 

 Broyden mixing:
  rms(total) = 0.64767E-02    rms(broyden)= 0.64723E-02
  rms(prec ) = 0.67091E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0831
  2.0831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.98495022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59814276
  PAW double counting   =       562.31714983     -564.60889567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.96388405
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82472887 eV

  energy without entropy =      -14.82472887  energy(sigma->0) =      -14.82472887


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1764: real time    0.2413
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0329: real time    0.0469
  RMM-DIIS:  cpu time    0.1398: real time    0.1720
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0627: real time    0.0627
    MIXING:  cpu time    0.0174: real time    0.0174
    --------------------------------------------
      LOOP:  cpu time    0.4312: real time    0.5439

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9227837E-04  (-0.8669174E-05)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7148505 magnetization 

 Broyden mixing:
  rms(total) = 0.14885E-02    rms(broyden)= 0.14875E-02
  rms(prec ) = 0.16298E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7606
  1.0945  2.4266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -515.00752047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59924482
  PAW double counting   =       562.52719466     -564.82160182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.93984681
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82482115 eV

  energy without entropy =      -14.82482115  energy(sigma->0) =      -14.82482115


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2094: real time    0.2094
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0367: real time    0.0368
  RMM-DIIS:  cpu time    0.1464: real time    0.1466
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0176: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time    0.4741: real time    0.4762

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1045167E-04  (-0.9450003E-06)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149297 magnetization 

 Broyden mixing:
  rms(total) = 0.38492E-03    rms(broyden)= 0.38470E-03
  rms(prec ) = 0.52844E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5989
  2.5469  1.0599  1.1900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.98475380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59791823
  PAW double counting   =       562.50838993     -564.80282496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.96126948
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82483160 eV

  energy without entropy =      -14.82483160  energy(sigma->0) =      -14.82483160


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2100
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1450: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0179: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time    0.4732: real time    0.4746

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9605083E-05  (-0.2396207E-06)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149724 magnetization 

 Broyden mixing:
  rms(total) = 0.24265E-03    rms(broyden)= 0.24255E-03
  rms(prec ) = 0.35742E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8265
  2.6788  1.0034  1.9357  1.6880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.98119881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59771757
  PAW double counting   =       562.50198817     -564.79639084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.96466578
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82484121 eV

  energy without entropy =      -14.82484121  energy(sigma->0) =      -14.82484121


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2098
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0366: real time    0.0368
  RMM-DIIS:  cpu time    0.1453: real time    0.1453
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0183: real time    0.0183
    --------------------------------------------
      LOOP:  cpu time    0.4738: real time    0.4756

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2354568E-04  (-0.4217042E-06)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149238 magnetization 

 Broyden mixing:
  rms(total) = 0.26858E-03    rms(broyden)= 0.26845E-03
  rms(prec ) = 0.31701E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8330
  3.1327  2.4784  1.0052  1.2742  1.2742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.99141014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59829855
  PAW double counting   =       562.51425568     -564.80873184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.95498548
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82486475 eV

  energy without entropy =      -14.82486475  energy(sigma->0) =      -14.82486475


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2101
    SETDIJ:  cpu time    0.0013: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1449: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0185: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time    0.4740: real time    0.4754

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1086324E-04  (-0.3899754E-06)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149959 magnetization 

 Broyden mixing:
  rms(total) = 0.22284E-03    rms(broyden)= 0.22266E-03
  rms(prec ) = 0.25612E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9787
  3.9386  2.4250  2.4250  0.9929  1.0452  1.0452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.97912798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59759657
  PAW double counting   =       562.49088472     -564.78519695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.96674045
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82487562 eV

  energy without entropy =      -14.82487562  energy(sigma->0) =      -14.82487562


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2095: real time    0.2097
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1454: real time    0.1454
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0187: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4744: real time    0.4764

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1634253E-04  (-0.1797104E-06)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149693 magnetization 

 Broyden mixing:
  rms(total) = 0.42182E-04    rms(broyden)= 0.42096E-04
  rms(prec ) = 0.66132E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9343
  4.3553  2.6116  2.0726  1.2328  1.2328  1.0174  1.0174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.98456256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59789868
  PAW double counting   =       562.50450316     -564.79895318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.96148654
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82489196 eV

  energy without entropy =      -14.82489196  energy(sigma->0) =      -14.82489196


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2099
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1452: real time    0.1453
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0192: real time    0.0192
    --------------------------------------------
      LOOP:  cpu time    0.4746: real time    0.4760

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5516355E-05  (-0.7315534E-07)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149446 magnetization 

 Broyden mixing:
  rms(total) = 0.13764E-03    rms(broyden)= 0.13759E-03
  rms(prec ) = 0.15133E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1896
  5.8080  3.1133  2.5119  1.9914  1.0933  0.9972  1.0009  1.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.98826021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59810283
  PAW double counting   =       562.51029867     -564.80477158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.95797565
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82489748 eV

  energy without entropy =      -14.82489748  energy(sigma->0) =      -14.82489748


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2103
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1453: real time    0.1453
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0195: real time    0.0195
    --------------------------------------------
      LOOP:  cpu time    0.4754: real time    0.4769

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6161373E-05  (-0.6251911E-07)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149624 magnetization 

 Broyden mixing:
  rms(total) = 0.13336E-04    rms(broyden)= 0.13203E-04
  rms(prec ) = 0.21339E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2033
  6.2870  3.4627  2.5284  1.8621  1.6501  1.0220  1.0220  0.9682  1.0274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.98465123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59789102
  PAW double counting   =       562.50457640     -564.79901389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.96141441
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490364 eV

  energy without entropy =      -14.82490364  energy(sigma->0) =      -14.82490364


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0014: real time    0.0014
    EDDIAG:  cpu time    0.0367: real time    0.0368
  RMM-DIIS:  cpu time    0.1463: real time    0.1463
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    0.4765: real time    0.4777

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1881981E-05  (-0.8704324E-08)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149668 magnetization 

 Broyden mixing:
  rms(total) = 0.99879E-05    rms(broyden)= 0.99456E-05
  rms(prec ) = 0.14532E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3365
  7.3187  3.9232  2.7154  2.3262  2.0481  0.9959  0.9959  1.1102  1.0151  0.9163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.98427538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59786936
  PAW double counting   =       562.50366246     -564.79809847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.96177196
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490552 eV

  energy without entropy =      -14.82490552  energy(sigma->0) =      -14.82490552


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2100
    SETDIJ:  cpu time    0.0014: real time    0.0014
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1292: real time    0.1291
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0203: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    0.4599: real time    0.4614

 eigenvalue-minimisations  :    14
 total energy-change (2. order) :-0.1374485E-05  (-0.3164510E-08)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149682 magnetization 

 Broyden mixing:
  rms(total) = 0.12871E-04    rms(broyden)= 0.12863E-04
  rms(prec ) = 0.14769E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3593
  7.8932  4.3491  2.9363  2.4696  1.8881  1.4476  1.0335  1.0335  1.0134  0.9441
  0.9441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.98411689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59786009
  PAW double counting   =       562.50342485     -564.79786224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.96192118
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490689 eV

  energy without entropy =      -14.82490689  energy(sigma->0) =      -14.82490689


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1131: real time    0.1131
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    0.4437: real time    0.4450

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.5034362E-06  (-0.5670717E-09)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149679 magnetization 

 Broyden mixing:
  rms(total) = 0.99055E-05    rms(broyden)= 0.99043E-05
  rms(prec ) = 0.11118E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4915
  8.5778  4.8337  3.3123  2.6584  2.2569  2.1514  1.0096  1.0096  0.9377  0.9999
  1.0756  1.0756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.98426392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59786739
  PAW double counting   =       562.50393760     -564.79837623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.96178071
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490740 eV

  energy without entropy =      -14.82490740  energy(sigma->0) =      -14.82490740


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2101
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1121: real time    0.1122
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    0.4433: real time    0.4448

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.4335332E-06  (-0.9442456E-09)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149658 magnetization 

 Broyden mixing:
  rms(total) = 0.54456E-05    rms(broyden)= 0.54374E-05
  rms(prec ) = 0.60226E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5298
  8.7167  5.3925  3.5604  2.5981  2.5608  1.9999  1.9999  1.0099  1.0099  0.9344
  1.0438  1.0438  1.0175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.98474327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59789322
  PAW double counting   =       562.50497729     -564.79942074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.96132281
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490783 eV

  energy without entropy =      -14.82490783  energy(sigma->0) =      -14.82490783


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2099
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1133: real time    0.1133
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    0.4447: real time    0.4460

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1725280E-06  (-0.1904485E-09)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149657 magnetization 

 Broyden mixing:
  rms(total) = 0.41108E-05    rms(broyden)= 0.41099E-05
  rms(prec ) = 0.44899E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4997
  8.9675  5.8065  3.8071  2.8611  2.4842  2.0812  2.0812  1.0027  1.0027  1.0494
  1.0494  1.0082  0.8972  0.8972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.98463130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59788687
  PAW double counting   =       562.50446374     -564.79890717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.96142862
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490800 eV

  energy without entropy =      -14.82490800  energy(sigma->0) =      -14.82490800


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2102
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1049: real time    0.1049
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0218: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    0.4374: real time    0.4387

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.7164425E-07  (-0.5585399E-10)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149658 magnetization 

 Broyden mixing:
  rms(total) = 0.28889E-05    rms(broyden)= 0.28887E-05
  rms(prec ) = 0.31534E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6196
  9.3759  6.4660  4.1760  3.3920  2.5478  2.2211  2.2211  1.8324  1.0100  1.0100
  1.1909  1.0021  0.9726  0.9726  0.9032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.98456649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59788327
  PAW double counting   =       562.50432151     -564.79876418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.96149067
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490807 eV

  energy without entropy =      -14.82490807  energy(sigma->0) =      -14.82490807


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2098
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1132: real time    0.1132
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0221: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time    0.4452: real time    0.4467

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.7996033E-07  (-0.5881873E-10)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149663 magnetization 

 Broyden mixing:
  rms(total) = 0.10751E-05    rms(broyden)= 0.10718E-05
  rms(prec ) = 0.11621E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5831
  9.5879  6.6016  4.5735  3.2898  2.8047  2.4064  2.1217  2.1217  1.0078  1.0078
  1.1066  1.1066  1.0086  0.9463  0.9463  0.6925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.98444330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59787663
  PAW double counting   =       562.50420856     -564.79865029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.96160823
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490815 eV

  energy without entropy =      -14.82490815  energy(sigma->0) =      -14.82490815


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2100
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0365: real time    0.0366
  RMM-DIIS:  cpu time    0.0956: real time    0.0956
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0226: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time    0.4281: real time    0.4296

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.1121663E-07  ( 0.0000000E+00)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149663 magnetization 

 Broyden mixing:
  rms(total) = 0.10651E-05    rms(broyden)= 0.10650E-05
  rms(prec ) = 0.11517E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6252
  9.6646  7.0654  4.8071  3.5421  2.9952  2.5569  2.2332  2.2332  1.5728  1.0098
  1.0098  1.2116  1.0067  0.9840  0.9840  0.9177  0.8339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.98443883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59787644
  PAW double counting   =       562.50425061     -564.79869191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.96161295
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490817 eV

  energy without entropy =      -14.82490817  energy(sigma->0) =      -14.82490817


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2093: real time    0.2093
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.0957: real time    0.0957
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3443: real time    0.3459

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.7657889E-08  ( 0.0000000E+00)
 number of electron       8.0000006 magnetization 
 augmentation part        0.7149663 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.21599352
  -Hartree energ DENC   =      -514.98446313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59787781
  PAW double counting   =       562.50432323     -564.79876409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.96159047
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82490817 eV

  energy without entropy =      -14.82490817  energy(sigma->0) =      -14.82490817


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.1410       2 -44.2879       3 -81.5638
 
 
 
 E-fermi :  -6.8898     XC(G=0):  -0.0941     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1250      2.00000
      2     -13.2379      2.00000
      3      -9.2639      2.00000
      4      -7.3539      2.00000
      5      -0.9649      0.00000
      6       0.0153      0.00000
      7       0.2511      0.00000
      8       0.3232      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.206  -3.880  -0.001   0.000  -0.002
 -3.880  -6.745  -0.004  -0.000  -0.008
 -0.001  -0.004  -0.322  -0.000   0.004
  0.000  -0.000  -0.000  -0.324  -0.000
 -0.002  -0.008   0.004  -0.000  -0.316
 total augmentation occupancy for first ion, spin component:           1
  4.100  -0.892   0.321   0.000   0.655
 -0.892   0.238  -0.073  -0.000  -0.138
  0.321  -0.073   0.047   0.000   0.043
  0.000  -0.000   0.000   0.038   0.000
  0.655  -0.138   0.043   0.000   0.108


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.0262: real time    0.0262
    FORNL :  cpu time    0.0502: real time    0.0502
    STRESS:  cpu time    0.1799: real time    0.1801
    FORCOR:  cpu time    0.1672: real time    0.1672
    FORHAR:  cpu time    0.1891: real time    0.1892
    MIXING:  cpu time    0.0247: real time    0.0247
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      99.19635    44.83610   -21.81644   -10.30899    -0.00000     0.00000
  Hartree   181.64708   172.49653   160.84089    -1.60462    -0.00000    -0.00000
  E(xc)     -34.66702   -34.66723   -34.66766    -0.00001    -0.00000    -0.00000
  Local    -356.65685  -308.39839  -250.80196     8.86144    -0.00000     0.00000
  n-local   -28.84215   -29.60806   -29.37567    -0.07421    -0.00000    -0.00000
  augment     6.56737     7.58431     9.06227     0.18824     0.00000     0.00000
  Kinetic   132.21716   147.24002   165.86518     2.66376     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.51055    -0.48922    -0.86590    -0.27439     0.00000     0.00000
  in kB      -0.10225    -0.09798    -0.17342    -0.05495     0.00000     0.00000
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.796E+02 0.370E+02 -.838E-08   -.868E+02 -.404E+02 0.178E-18   0.721E+01 0.337E+01 -.613E-08   -.217E-05 -.210E-05 -.511E-08
   -.631E+02 0.627E+02 -.692E-08   0.693E+02 -.690E+02 0.184E-17   -.585E+01 0.586E+01 -.505E-08   0.124E-05 -.275E-05 -.499E-08
   -.966E+01 -.603E+02 0.787E-06   0.175E+02 0.109E+03 -.105E-16   -.824E+01 -.487E+02 -.553E-06   -.347E-05 -.177E-04 -.131E-06
 -----------------------------------------------------------------------------------------------
   0.689E+01 0.395E+02 0.772E-06   0.000E+00 0.000E+00 -.849E-17   -.689E+01 -.395E+02 -.565E-06   -.441E-05 -.226E-04 -.141E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.91352     10.00000         0.053740      0.005272     -0.000000
     10.76305      9.65239     10.00000         0.339632     -0.394150     -0.000000
     10.10580     10.35764     10.00000        -0.393373      0.388879      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000347     -0.000373      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82490817 eV

  energy  without entropy=      -14.82490817  energy(sigma->0) =      -14.82490817
 
 d Force = 0.6490480E-05[-0.818E-03, 0.831E-03]  d Energy = 0.2246238E-05 0.424E-05
 d Force =-0.1739978E-01[ 0.413E-02,-0.389E-01]  d Ewald  =-0.1742794E-01 0.282E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2129: real time    0.2129


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.51055     -0.27439      0.00000
     -0.27439     -0.48922      0.00000
      0.00000      0.00000     -0.86590
  FORCES: max atom, RMS     0.553144    0.439541
  FORCE total and by dimension    0.761307    0.394150
  Stress total and by dimension    1.183366    0.865899
 Finite differences progress:
  Degree of freedom:   5/  9
  Displacement:        1/  2
  Total:               9/ 18
    WAVPRE:  cpu time    0.1530: real time    0.1531
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0010: real time    0.0010

 real space projection operators:
  total allocation   :        561.91 KBytes
  max/ min on nodes  :         35.80          0.00

    ORTHCH:  cpu time    0.0173: real time    0.0173
     LOOP+:  cpu time    9.5733: real time   10.0348


----------------------------------------- Iteration   11(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2109: real time    0.2112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1709: real time    0.1710
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0186: real time    0.0186
    --------------------------------------------
      LOOP:  cpu time    0.4639: real time    0.4652

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4731439E-03  (-0.3096371E-01)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7060702 magnetization 

 Broyden mixing:
  rms(total) = 0.28628E-01    rms(broyden)= 0.28526E-01
  rms(prec ) = 0.29981E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.94468373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54895948
  PAW double counting   =       562.50434238     -564.79878349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.90817570
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82538131 eV

  energy without entropy =      -14.82538131  energy(sigma->0) =      -14.82538131


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1455: real time    0.1458
    ORTHCH:  cpu time    0.0005: real time    0.0005
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time    0.4756: real time    0.4770

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1133604E-02  (-0.6638893E-03)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7083093 magnetization 

 Broyden mixing:
  rms(total) = 0.13994E-01    rms(broyden)= 0.13981E-01
  rms(prec ) = 0.14446E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5007
  1.5007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.42005619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51882158
  PAW double counting   =       558.89754569     -561.17830901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.41520953
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82424771 eV

  energy without entropy =      -14.82424771  energy(sigma->0) =      -14.82424771


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2104
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1452: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0175: real time    0.0175
    --------------------------------------------
      LOOP:  cpu time    0.4732: real time    0.4745

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3186834E-04  (-0.1205946E-03)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7095683 magnetization 

 Broyden mixing:
  rms(total) = 0.61632E-02    rms(broyden)= 0.61583E-02
  rms(prec ) = 0.64202E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6918
  1.6918  1.6918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.25202905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.50890177
  PAW double counting   =       556.50085911     -558.77619457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.57877660
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82427957 eV

  energy without entropy =      -14.82427957  energy(sigma->0) =      -14.82427957


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2103
    SETDIJ:  cpu time    0.0033: real time    0.0033
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1454: real time    0.1454
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0176: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time    0.4764: real time    0.4778

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3601741E-04  (-0.3656307E-04)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7088859 magnetization 

 Broyden mixing:
  rms(total) = 0.25695E-02    rms(broyden)= 0.25688E-02
  rms(prec ) = 0.27345E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4864
  2.3958  1.0316  1.0316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.40299661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51729807
  PAW double counting   =       555.79392415     -558.07145736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.43404361
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82431559 eV

  energy without entropy =      -14.82431559  energy(sigma->0) =      -14.82431559


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2099
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1470: real time    0.1470
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0609: real time    0.0612
    MIXING:  cpu time    0.0182: real time    0.0182
    --------------------------------------------
      LOOP:  cpu time    0.4748: real time    0.4766

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6053433E-05  (-0.3158858E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7090565 magnetization 

 Broyden mixing:
  rms(total) = 0.82045E-03    rms(broyden)= 0.82011E-03
  rms(prec ) = 0.91309E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6295
  2.3525  0.9828  1.6480  1.5348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.35472330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51443648
  PAW double counting   =       555.35517573     -557.63112831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48104200
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82432165 eV

  energy without entropy =      -14.82432165  energy(sigma->0) =      -14.82432165


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2101
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1451: real time    0.1453
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0182: real time    0.0182
    --------------------------------------------
      LOOP:  cpu time    0.4743: real time    0.4757

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2639091E-04  (-0.6643271E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7094019 magnetization 

 Broyden mixing:
  rms(total) = 0.13424E-02    rms(broyden)= 0.13414E-02
  rms(prec ) = 0.14568E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5445
  2.3996  2.3337  1.0155  0.9870  0.9870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.31561558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51213756
  PAW double counting   =       555.26320176     -557.53811627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.51891526
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82434804 eV

  energy without entropy =      -14.82434804  energy(sigma->0) =      -14.82434804


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2102
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1451: real time    0.1453
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0185: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time    0.4743: real time    0.4755

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2478158E-05  (-0.1760731E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7092328 magnetization 

 Broyden mixing:
  rms(total) = 0.22264E-03    rms(broyden)= 0.22217E-03
  rms(prec ) = 0.28529E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7015
  3.0209  2.3347  1.8014  1.0278  1.0122  1.0122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.35005783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51406340
  PAW double counting   =       555.31077799     -557.58643533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48565851
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82435051 eV

  energy without entropy =      -14.82435051  energy(sigma->0) =      -14.82435051


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2101
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1453: real time    0.1455
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0187: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4750: real time    0.4767

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1681299E-04  (-0.6609175E-06)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7091494 magnetization 

 Broyden mixing:
  rms(total) = 0.24677E-03    rms(broyden)= 0.24642E-03
  rms(prec ) = 0.27737E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6543
  3.3026  2.3398  2.0163  1.0266  0.9280  0.9833  0.9833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.36280994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51472706
  PAW double counting   =       555.32064350     -557.59651761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.47337009
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82436733 eV

  energy without entropy =      -14.82436733  energy(sigma->0) =      -14.82436733


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2097
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1464: real time    0.1464
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0191: real time    0.0191
    --------------------------------------------
      LOOP:  cpu time    0.4755: real time    0.4768

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6009342E-05  (-0.5952504E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7091587 magnetization 

 Broyden mixing:
  rms(total) = 0.12674E-03    rms(broyden)= 0.12673E-03
  rms(prec ) = 0.15145E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9446
  4.4871  2.7230  2.2754  2.0582  1.0436  1.0436  0.9968  0.9295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.35812063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51444629
  PAW double counting   =       555.31041086     -557.58617699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.47789263
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82437334 eV

  energy without entropy =      -14.82437334  energy(sigma->0) =      -14.82437334


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2105
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1455: real time    0.1461
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0194: real time    0.0194
    --------------------------------------------
      LOOP:  cpu time    0.4760: real time    0.4778

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1226374E-04  (-0.1636044E-06)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7091924 magnetization 

 Broyden mixing:
  rms(total) = 0.79416E-04    rms(broyden)= 0.79281E-04
  rms(prec ) = 0.89636E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9280
  5.0347  2.8373  2.3577  1.7286  1.0486  1.0486  0.9513  0.9862  1.3593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.35199204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51409227
  PAW double counting   =       555.29983018     -557.57548473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48379105
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82438560 eV

  energy without entropy =      -14.82438560  energy(sigma->0) =      -14.82438560


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1462: real time    0.1462
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0198: real time    0.0198
    --------------------------------------------
      LOOP:  cpu time    0.4767: real time    0.4778

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2274060E-05  (-0.1434251E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7091886 magnetization 

 Broyden mixing:
  rms(total) = 0.50540E-04    rms(broyden)= 0.50537E-04
  rms(prec ) = 0.57853E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2049
  6.6670  3.3633  2.6246  2.4124  1.9522  1.0500  1.0500  0.9903  0.9694  0.9694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.35314500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51415480
  PAW double counting   =       555.30274347     -557.57841889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48268201
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82438787 eV

  energy without entropy =      -14.82438787  energy(sigma->0) =      -14.82438787


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2101
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0369: real time    0.0371
  RMM-DIIS:  cpu time    0.1455: real time    0.1455
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    0.4768: real time    0.4786

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3250610E-05  (-0.2779708E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7091723 magnetization 

 Broyden mixing:
  rms(total) = 0.43920E-04    rms(broyden)= 0.43866E-04
  rms(prec ) = 0.47982E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1522
  7.0170  3.6224  2.5942  2.2505  1.6082  1.6082  1.0539  1.0539  0.9362  0.9362
  0.9936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.35547307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51428445
  PAW double counting   =       555.30884790     -557.58455809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48045208
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82439112 eV

  energy without entropy =      -14.82439112  energy(sigma->0) =      -14.82439112


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2095: real time    0.2102
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1195: real time    0.1195
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    0.4502: real time    0.4520

 eigenvalue-minimisations  :    13
 total energy-change (2. order) :-0.5020698E-06  (-0.2204427E-08)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7091761 magnetization 

 Broyden mixing:
  rms(total) = 0.14279E-04    rms(broyden)= 0.14277E-04
  rms(prec ) = 0.16359E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3219
  7.7768  4.3440  2.6233  2.6233  2.6280  1.7436  1.0552  1.0552  1.1301  1.0031
  0.9399  0.9399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.35425294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51421791
  PAW double counting   =       555.30563451     -557.58132341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48162745
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82439163 eV

  energy without entropy =      -14.82439163  energy(sigma->0) =      -14.82439163


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2102
    SETDIJ:  cpu time    0.0010: real time    0.0009
    EDDIAG:  cpu time    0.0470: real time    0.0471
  RMM-DIIS:  cpu time    0.1374: real time    0.1374
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    0.4789: real time    0.4805

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.8565475E-06  (-0.3819949E-08)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7091822 magnetization 

 Broyden mixing:
  rms(total) = 0.21175E-04    rms(broyden)= 0.21158E-04
  rms(prec ) = 0.22947E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2651
  8.1658  4.6087  2.9972  2.4918  2.2905  1.6645  1.0564  1.0564  1.3067  0.9975
  0.9066  0.9523  0.9523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.35342426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51417323
  PAW double counting   =       555.30339672     -557.57907229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48242564
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82439248 eV

  energy without entropy =      -14.82439248  energy(sigma->0) =      -14.82439248


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2095: real time    0.2096
    SETDIJ:  cpu time    0.0013: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1135: real time    0.1135
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0215: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    0.4449: real time    0.4466

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1196488E-06  (-0.2891962E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7091811 magnetization 

 Broyden mixing:
  rms(total) = 0.11515E-04    rms(broyden)= 0.11515E-04
  rms(prec ) = 0.12543E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3002
  8.4299  4.8011  3.2000  2.6877  2.4433  1.7928  1.3778  1.3778  1.0541  1.0541
  1.1264  0.9299  0.9299  0.9987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.35385381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51419707
  PAW double counting   =       555.30461385     -557.58029781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48201166
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82439260 eV

  energy without entropy =      -14.82439260  energy(sigma->0) =      -14.82439260


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2094: real time    0.2097
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1122: real time    0.1123
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0218: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    0.4446: real time    0.4501

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.2678642E-06  (-0.5260361E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7091791 magnetization 

 Broyden mixing:
  rms(total) = 0.14794E-05    rms(broyden)= 0.14524E-05
  rms(prec ) = 0.17536E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3705
  8.9872  5.5189  3.7252  2.6887  2.3020  2.3020  1.4907  1.4907  1.0553  1.0553
  1.0559  1.0559  1.0005  0.9147  0.9147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.35416544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51421362
  PAW double counting   =       555.30509404     -557.58078354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48171132
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82439287 eV

  energy without entropy =      -14.82439287  energy(sigma->0) =      -14.82439287


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2102
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0367: real time    0.0370
  RMM-DIIS:  cpu time    0.1081: real time    0.1084
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0222: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    0.4408: real time    0.4423

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.7934329E-07  (-0.1173017E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7091784 magnetization 

 Broyden mixing:
  rms(total) = 0.36127E-05    rms(broyden)= 0.36096E-05
  rms(prec ) = 0.39338E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3762
  9.0463  5.9199  3.7175  2.6699  2.5360  2.5360  1.6689  1.6689  1.0548  1.0548
  1.2266  1.2266  1.0000  0.9344  0.9344  0.8235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.35419604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51421497
  PAW double counting   =       555.30522449     -557.58091409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48168204
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82439295 eV

  energy without entropy =      -14.82439295  energy(sigma->0) =      -14.82439295


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2101
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1047: real time    0.1049
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0225: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time    0.4378: real time    0.4396

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.8035897E-07  (-0.2791190E-10)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7091784 magnetization 

 Broyden mixing:
  rms(total) = 0.25709E-05    rms(broyden)= 0.25707E-05
  rms(prec ) = 0.27895E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4473
  9.4499  6.5113  4.4037  3.2168  2.6151  2.4383  2.0322  1.5173  1.5173  1.0548
  1.0548  1.0163  1.0163  1.0067  0.9326  0.9326  0.8881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.35412706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51421133
  PAW double counting   =       555.30511084     -557.58079885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48174905
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82439303 eV

  energy without entropy =      -14.82439303  energy(sigma->0) =      -14.82439303


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2093: real time    0.2094
    SETDIJ:  cpu time    0.0014: real time    0.0014
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.0995: real time    0.0995
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0231: real time    0.0231
    --------------------------------------------
      LOOP:  cpu time    0.4325: real time    0.4348

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.2938242E-07  (-0.4675371E-11)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7091784 magnetization 

 Broyden mixing:
  rms(total) = 0.14066E-05    rms(broyden)= 0.14064E-05
  rms(prec ) = 0.15203E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3381
  9.4355  6.5164  4.4003  3.2388  2.6169  2.4468  1.9644  1.5339  1.5339  1.0549
  1.0549  1.0139  1.0139  1.0150  0.9454  0.9454  0.9001  0.4551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.35405760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51420752
  PAW double counting   =       555.30497559     -557.58066231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48181601
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82439306 eV

  energy without entropy =      -14.82439306  energy(sigma->0) =      -14.82439306


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2103
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0367: real time    0.0370
  RMM-DIIS:  cpu time    0.1011: real time    0.1011
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3504: real time    0.3517

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.5034394E-08  (-0.7631229E-11)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7091784 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.17124480
  -Hartree energ DENC   =      -513.35403451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.51420624
  PAW double counting   =       555.30496446     -557.58065058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.48183843
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82439307 eV

  energy without entropy =      -14.82439307  energy(sigma->0) =      -14.82439307


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.1339       2 -44.0031       3 -81.5605
 
 
 
 E-fermi :  -6.8645     XC(G=0):  -0.0941     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0244      2.00000
      2     -13.0796      2.00000
      3      -9.3030      2.00000
      4      -7.3338      2.00000
      5      -1.0065      0.00000
      6       0.0143      0.00000
      7       0.2446      0.00000
      8       0.3228      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.206  -3.880  -0.001   0.000  -0.002
 -3.880  -6.745  -0.004  -0.000  -0.008
 -0.001  -0.004  -0.322   0.000   0.004
  0.000  -0.000   0.000  -0.324   0.000
 -0.002  -0.008   0.004   0.000  -0.316
 total augmentation occupancy for first ion, spin component:           1
  4.102  -0.893   0.322  -0.000   0.655
 -0.893   0.239  -0.073  -0.000  -0.138
  0.322  -0.073   0.047  -0.000   0.043
 -0.000  -0.000  -0.000   0.038  -0.000
  0.655  -0.138   0.043  -0.000   0.108


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.0261: real time    0.0261
    FORNL :  cpu time    0.0501: real time    0.0501
    STRESS:  cpu time    0.1800: real time    0.1800
    FORCOR:  cpu time    0.1672: real time    0.1673
    FORHAR:  cpu time    0.1895: real time    0.1895
    MIXING:  cpu time    0.0252: real time    0.0252
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      96.35738    45.63086   -21.81697    -9.29735    -0.00000     0.00000
  Hartree   180.76453   172.33232   160.25711    -1.66856    -0.00000    -0.00000
  E(xc)     -34.58327   -34.58347   -34.58397    -0.00006    -0.00000    -0.00000
  Local    -353.75329  -308.91655  -250.07519     8.48154    -0.00000    -0.00000
  n-local   -28.57686   -29.31801   -29.22508    -0.20825    -0.00000    -0.00000
  augment     6.56670     7.51401     9.02393     0.18052     0.00000     0.00000
  Kinetic   132.30070   146.23868   165.52577     2.74858     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89661    -1.07465    -0.86689     0.23641     0.00000     0.00000
  in kB      -0.17957    -0.21522    -0.17361     0.04735     0.00000     0.00000
  external pressure =       -0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.795E+02 0.369E+02 -.219E-07   -.867E+02 -.403E+02 0.211E-18   0.720E+01 0.338E+01 -.448E-08   0.370E-05 0.278E-05 -.470E-08
   -.601E+02 0.622E+02 -.414E-07   0.650E+02 -.673E+02 0.596E-19   -.528E+01 0.551E+01 -.556E-08   -.254E-05 0.386E-05 -.329E-08
   -.120E+02 -.595E+02 0.368E-07   0.217E+02 0.108E+03 -.876E-17   -.934E+01 -.485E+02 -.506E-06   0.188E-05 0.136E-04 0.108E-06
 -----------------------------------------------------------------------------------------------
   0.743E+01 0.396E+02 -.265E-07   -.711E-14 0.000E+00 -.849E-17   -.743E+01 -.396E+02 -.516E-06   0.304E-05 0.202E-04 0.100E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.91352     10.00000        -0.011258      0.024576      0.000000
     10.76305      9.62239     10.00000        -0.335606      0.415866      0.000000
     10.10580     10.35764     10.00000         0.346863     -0.440442     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000366      0.000221     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82439307 eV

  energy  without entropy=      -14.82439307  energy(sigma->0) =      -14.82439307
 
 d Force =-0.3257322E-03[-0.125E-01, 0.118E-01]  d Energy =-0.5151082E-03 0.189E-03
 d Force = 0.2044611E+01[ 0.202E+01, 0.207E+01]  d Ewald  = 0.2044749E+01-0.138E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2127: real time    0.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.89661      0.23641      0.00000
      0.23641     -1.07465      0.00000
      0.00000      0.00000     -0.86689
  FORCES: max atom, RMS     0.560628    0.447441
  FORCE total and by dimension    0.774990    0.440442
  Stress total and by dimension    1.679900    1.074649
 Finite differences progress:
  Degree of freedom:   5/  9
  Displacement:        2/  2
  Total:              10/ 18
    WAVPRE:  cpu time    0.1450: real time    0.1588
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0002: real time    0.0002

 real space projection operators:
  total allocation   :        561.63 KBytes
  max/ min on nodes  :         35.80          0.00

    ORTHCH:  cpu time    0.0174: real time    0.0174
     LOOP+:  cpu time   10.2526: real time   10.3060


----------------------------------------- Iteration   12(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2111: real time    0.2113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1711: real time    0.1711
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0185: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time    0.4649: real time    0.4673

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3406212E-02  (-0.1411993E-01)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7135314 magnetization 

 Broyden mixing:
  rms(total) = 0.16119E-01    rms(broyden)= 0.16046E-01
  rms(prec ) = 0.16756E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -513.86914574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53845272
  PAW double counting   =       555.30495158     -557.58063745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.99955347
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82779927 eV

  energy without entropy =      -14.82779927  energy(sigma->0) =      -14.82779927


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2090: real time    0.2094
    SETDIJ:  cpu time    0.0014: real time    0.0014
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1454: real time    0.1454
    ORTHCH:  cpu time    0.0005: real time    0.0005
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0187: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4743: real time    0.4761

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2570861E-03  (-0.2330376E-03)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7124811 magnetization 

 Broyden mixing:
  rms(total) = 0.83416E-02    rms(broyden)= 0.83347E-02
  rms(prec ) = 0.86275E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5911
  1.5911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.11967447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55291656
  PAW double counting   =       557.02894291     -559.31180059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.75605967
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82754219 eV

  energy without entropy =      -14.82754219  energy(sigma->0) =      -14.82754219


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2101
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0366: real time    0.0366
  RMM-DIIS:  cpu time    0.1477: real time    0.1477
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0173: real time    0.0173
    --------------------------------------------
      LOOP:  cpu time    0.4758: real time    0.4772

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5734608E-04  (-0.3803178E-04)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7117902 magnetization 

 Broyden mixing:
  rms(total) = 0.34750E-02    rms(broyden)= 0.34721E-02
  rms(prec ) = 0.36466E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6724
  1.5745  1.7703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.21676138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55853265
  PAW double counting   =       558.30393950     -560.59016899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66127439
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82759953 eV

  energy without entropy =      -14.82759953  energy(sigma->0) =      -14.82759953


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2101
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1446: real time    0.1462
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0176: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time    0.4725: real time    0.4754

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2241323E-04  (-0.9185661E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7121164 magnetization 

 Broyden mixing:
  rms(total) = 0.12121E-02    rms(broyden)= 0.12115E-02
  rms(prec ) = 0.13147E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5048
  2.4204  0.9435  1.1505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.14100105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55426264
  PAW double counting   =       558.60153308     -560.88616936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.73438033
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82762194 eV

  energy without entropy =      -14.82762194  energy(sigma->0) =      -14.82762194


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2101
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1467: real time    0.1467
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0180: real time    0.0180
    --------------------------------------------
      LOOP:  cpu time    0.4756: real time    0.4770

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8965537E-05  (-0.5156710E-06)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120742 magnetization 

 Broyden mixing:
  rms(total) = 0.48618E-03    rms(broyden)= 0.48606E-03
  rms(prec ) = 0.57396E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7112
  2.3916  2.0469  0.9859  1.4204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15753929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55526422
  PAW double counting   =       558.80525772     -561.09049044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71825621
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82763091 eV

  energy without entropy =      -14.82763091  energy(sigma->0) =      -14.82763091


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2097
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1450: real time    0.1450
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0183: real time    0.0183
    --------------------------------------------
      LOOP:  cpu time    0.4734: real time    0.4747

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1884830E-04  (-0.2156486E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7118879 magnetization 

 Broyden mixing:
  rms(total) = 0.78141E-03    rms(broyden)= 0.78091E-03
  rms(prec ) = 0.85350E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6160
  2.6013  2.4145  1.0012  1.0315  1.0315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.18103611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55664026
  PAW double counting   =       558.85101665     -561.13687176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.69553187
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82764976 eV

  energy without entropy =      -14.82764976  energy(sigma->0) =      -14.82764976


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2102
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0366: real time    0.0366
  RMM-DIIS:  cpu time    0.1449: real time    0.1450
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0620
    MIXING:  cpu time    0.0187: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4742: real time    0.4758

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4868359E-05  (-0.8872831E-06)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120088 magnetization 

 Broyden mixing:
  rms(total) = 0.87679E-04    rms(broyden)= 0.86813E-04
  rms(prec ) = 0.15406E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7529
  3.3182  2.3837  1.7544  1.0269  1.0170  1.0170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15776852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55532423
  PAW double counting   =       558.81371662     -561.09905451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71800552
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82765463 eV

  energy without entropy =      -14.82765463  energy(sigma->0) =      -14.82765463


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2095: real time    0.2098
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1456: real time    0.1456
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time    0.4745: real time    0.4759

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1631540E-04  (-0.2153595E-06)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120347 magnetization 

 Broyden mixing:
  rms(total) = 0.15439E-03    rms(broyden)= 0.15429E-03
  rms(prec ) = 0.17985E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7236
  3.6412  2.4279  1.9879  1.0425  0.9706  0.9974  0.9974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15413167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55512916
  PAW double counting   =       558.81262662     -561.09792150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.72150663
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767094 eV

  energy without entropy =      -14.82767094  energy(sigma->0) =      -14.82767094


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2097
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1533: real time    0.1537
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0189: real time    0.0192
    --------------------------------------------
      LOOP:  cpu time    0.4831: real time    0.4850

 eigenvalue-minimisations  :    17
 total energy-change (2. order) :-0.5251885E-05  (-0.5882516E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120210 magnetization 

 Broyden mixing:
  rms(total) = 0.50240E-04    rms(broyden)= 0.50211E-04
  rms(prec ) = 0.75602E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8676
  4.2805  2.4606  2.4606  1.7762  1.0357  1.0357  1.0230  0.8680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15759833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55532726
  PAW double counting   =       558.81901224     -561.10438533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71816511
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767619 eV

  energy without entropy =      -14.82767619  energy(sigma->0) =      -14.82767619


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2100
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1450: real time    0.1450
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0195: real time    0.0195
    --------------------------------------------
      LOOP:  cpu time    0.4751: real time    0.4763

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8081720E-05  (-0.6486357E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120065 magnetization 

 Broyden mixing:
  rms(total) = 0.46215E-04    rms(broyden)= 0.46159E-04
  rms(prec ) = 0.55245E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9610
  5.5565  2.9243  2.3692  1.9350  1.0305  1.0305  1.0017  0.9701  0.8310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15996229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55545545
  PAW double counting   =       558.82462048     -561.11004065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71589035
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768428 eV

  energy without entropy =      -14.82768428  energy(sigma->0) =      -14.82768428


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2099
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0366: real time    0.0366
  RMM-DIIS:  cpu time    0.1377: real time    0.1381
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    0.4684: real time    0.4698

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.2137023E-05  (-0.1678800E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120082 magnetization 

 Broyden mixing:
  rms(total) = 0.30539E-04    rms(broyden)= 0.30535E-04
  rms(prec ) = 0.37208E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2241
  6.6926  3.7927  2.5560  2.1877  2.1877  1.0419  1.0419  0.9952  0.9178  0.8270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15936600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55542005
  PAW double counting   =       558.82219927     -561.10760626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71646655
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768641 eV

  energy without entropy =      -14.82768641  energy(sigma->0) =      -14.82768641


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2099
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1367: real time    0.1370
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    0.4669: real time    0.4685

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.2535375E-05  (-0.1237548E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120153 magnetization 

 Broyden mixing:
  rms(total) = 0.12999E-04    rms(broyden)= 0.12962E-04
  rms(prec ) = 0.15421E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1631
  7.3912  3.8200  2.6568  2.3324  1.9409  1.0419  1.0419  0.9978  0.9504  0.8105
  0.8105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15823372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55535539
  PAW double counting   =       558.81910949     -561.10450582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71754737
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768895 eV

  energy without entropy =      -14.82768895  energy(sigma->0) =      -14.82768895


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1136: real time    0.1138
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    0.4449: real time    0.4464

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.2960027E-06  (-0.8172520E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120160 magnetization 

 Broyden mixing:
  rms(total) = 0.14282E-04    rms(broyden)= 0.14279E-04
  rms(prec ) = 0.16284E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2330
  7.7863  4.1386  2.6086  2.2337  2.2337  1.9136  1.0458  1.0458  1.0493  1.0068
  0.9226  0.8110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15821781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55535394
  PAW double counting   =       558.81926407     -561.10465889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71756364
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768924 eV

  energy without entropy =      -14.82768924  energy(sigma->0) =      -14.82768924


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2097
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1192: real time    0.1192
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    0.4506: real time    0.4518

 eigenvalue-minimisations  :    13
 total energy-change (2. order) :-0.6627843E-06  (-0.1849914E-08)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120129 magnetization 

 Broyden mixing:
  rms(total) = 0.76069E-05    rms(broyden)= 0.75942E-05
  rms(prec ) = 0.85761E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3045
  8.4397  4.8720  3.1228  2.4529  2.3846  1.8216  1.0486  1.0486  1.0355  1.0355
  1.0026  0.8468  0.8468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15893496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55539257
  PAW double counting   =       558.82150446     -561.10690942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71687564
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768991 eV

  energy without entropy =      -14.82768991  energy(sigma->0) =      -14.82768991


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2100
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0366: real time    0.0366
  RMM-DIIS:  cpu time    0.1130: real time    0.1133
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    0.4449: real time    0.4469

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1737759E-06  (-0.3031548E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120132 magnetization 

 Broyden mixing:
  rms(total) = 0.42050E-05    rms(broyden)= 0.42042E-05
  rms(prec ) = 0.47942E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3441
  8.7975  5.1836  3.4448  2.6619  2.3799  1.8552  1.3427  1.3427  1.0445  1.0445
  1.0431  1.0061  0.8358  0.8358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15872992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55538077
  PAW double counting   =       558.82091601     -561.10631721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71707280
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769008 eV

  energy without entropy =      -14.82769008  energy(sigma->0) =      -14.82769008


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1126: real time    0.1126
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    0.4446: real time    0.4458

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1991818E-06  (-0.1799680E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120137 magnetization 

 Broyden mixing:
  rms(total) = 0.83031E-06    rms(broyden)= 0.82526E-06
  rms(prec ) = 0.11735E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4163
  9.2324  5.8117  3.8048  2.7803  2.4247  2.4247  1.7443  1.0456  1.0456  1.1159
  1.1159  1.0025  1.0025  0.8343  0.8599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15859315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537316
  PAW double counting   =       558.82052327     -561.10592225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71720439
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769028 eV

  energy without entropy =      -14.82769028  energy(sigma->0) =      -14.82769028


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2099
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1044: real time    0.1048
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0222: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    0.4372: real time    0.4392

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1149749E-06  (-0.5989520E-10)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120139 magnetization 

 Broyden mixing:
  rms(total) = 0.74368E-06    rms(broyden)= 0.74169E-06
  rms(prec ) = 0.88988E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4001
  9.3761  6.0781  4.0444  2.9217  2.4518  2.4518  1.8002  1.2519  1.2519  1.0439
  1.0439  1.0442  0.9887  0.9887  0.8323  0.8323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15858079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537276
  PAW double counting   =       558.82033851     -561.10573821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71721575
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769040 eV

  energy without entropy =      -14.82769040  energy(sigma->0) =      -14.82769040


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2092: real time    0.2096
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.0999: real time    0.1000
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0225: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time    0.4322: real time    0.4340

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.4024599E-07  (-0.1721823E-10)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120139 magnetization 

 Broyden mixing:
  rms(total) = 0.72728E-06    rms(broyden)= 0.72679E-06
  rms(prec ) = 0.82221E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4986
  9.5716  6.7077  4.5852  3.3574  2.8617  2.4559  2.1917  1.7288  1.0452  1.0452
  1.1031  1.1031  0.8407  0.8407  0.9943  1.0220  1.0220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15858600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537306
  PAW double counting   =       558.82036730     -561.10576701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71721087
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769044 eV

  energy without entropy =      -14.82769044  energy(sigma->0) =      -14.82769044


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2100
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0365: real time    0.0366
  RMM-DIIS:  cpu time    0.1040: real time    0.1048
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0231: real time    0.0231
    --------------------------------------------
      LOOP:  cpu time    0.4377: real time    0.4397

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.2633249E-07  (-0.5055512E-11)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120139 magnetization 

 Broyden mixing:
  rms(total) = 0.29441E-06    rms(broyden)= 0.29415E-06
  rms(prec ) = 0.32664E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4217
  9.6236  6.8816  4.5330  3.3865  2.7743  2.4759  2.0981  1.8457  1.0448  1.0448
  1.1811  1.1811  1.0175  1.0175  0.9963  0.8402  0.8402  0.8080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15861978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537496
  PAW double counting   =       558.82048585     -561.10588600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71717857
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769046 eV

  energy without entropy =      -14.82769046  energy(sigma->0) =      -14.82769046


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2095: real time    0.2095
    SETDIJ:  cpu time    0.0015: real time    0.0015
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.0965: real time    0.0965
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3454: real time    0.3466

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.1746969E-08  ( 0.0000000E+00)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120139 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15862306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537513
  PAW double counting   =       558.82048462     -561.10588482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71717542
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769046 eV

  energy without entropy =      -14.82769046  energy(sigma->0) =      -14.82769046


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.1373       2 -44.1362       3 -81.5618
 
 
 
 E-fermi :  -6.8786     XC(G=0):  -0.0942     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0735      2.00000
      2     -13.1577      2.00000
      3      -9.2837      2.00000
      4      -7.3437      2.00000
      5      -0.9852      0.00000
      6       0.0148      0.00000
      7       0.2482      0.00000
      8       0.3225      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.206  -3.880  -0.001  -0.000  -0.002
 -3.880  -6.745  -0.004  -0.000  -0.008
 -0.001  -0.004  -0.322  -0.000   0.004
 -0.000  -0.000  -0.000  -0.324   0.000
 -0.002  -0.008   0.004   0.000  -0.316
 total augmentation occupancy for first ion, spin component:           1
  4.101  -0.892   0.321   0.000   0.655
 -0.892   0.238  -0.073   0.000  -0.138
  0.321  -0.073   0.047   0.000   0.043
  0.000   0.000   0.000   0.038  -0.000
  0.655  -0.138   0.043  -0.000   0.108


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0611
    FORLOC:  cpu time    0.0262: real time    0.0262
    FORNL :  cpu time    0.0500: real time    0.0502
    STRESS:  cpu time    0.1801: real time    0.1801
    FORCOR:  cpu time    0.1669: real time    0.1671
    FORHAR:  cpu time    0.1895: real time    0.1895
    MIXING:  cpu time    0.0250: real time    0.0250
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      97.73768    45.23361   -21.79486    -9.79220    -1.02178     1.00602
  Hartree   181.19923   172.41044   160.54897    -1.63698    -0.17974     0.17270
  E(xc)     -34.62448   -34.62468   -34.62515    -0.00004    -0.00001     0.00001
  Local    -355.17695  -308.65609  -250.45244     8.67066     0.88764    -0.88194
  n-local   -28.70557   -29.46162   -29.29812    -0.14186     0.00125     0.00633
  augment     6.56751     7.54918     9.04202     0.18370     0.02254    -0.02058
  Kinetic   132.25946   146.73558   165.68576     2.70692     0.28879    -0.28128
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.71560    -0.78607    -0.86631    -0.00980    -0.00130     0.00126
  in kB      -0.14332    -0.15743    -0.17350    -0.00196    -0.00026     0.00025
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.796E+02 0.369E+02 0.534E-01   -.867E+02 -.403E+02 -.579E-01   0.720E+01 0.338E+01 0.438E-02   -.701E-06 -.589E-06 0.780E-07
   -.615E+02 0.625E+02 -.133E+01   0.671E+02 -.681E+02 0.145E+01   -.556E+01 0.568E+01 -.121E+00   0.282E-06 -.970E-06 0.974E-07
   -.109E+02 -.599E+02 0.772E+00   0.197E+02 0.108E+03 -.140E+01   -.880E+01 -.486E+02 0.626E+00   -.502E-05 -.463E-05 0.123E-05
 -----------------------------------------------------------------------------------------------
   0.716E+01 0.395E+02 -.509E+00   0.000E+00 0.000E+00 0.000E+00   -.716E+01 -.395E+02 0.509E+00   -.544E-05 -.619E-05 0.140E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.91352     10.00000         0.020546      0.015033     -0.000005
     10.76305      9.63739     10.01500        -0.017116      0.024770     -0.000641
     10.10580     10.35764     10.00000        -0.003429     -0.039804      0.000646
 -----------------------------------------------------------------------------------
    total drift:                                0.000451     -0.000058     -0.000173


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82769046 eV

  energy  without entropy=      -14.82769046  energy(sigma->0) =      -14.82769046
 
 d Force = 0.3299961E-02[ 0.362E-03, 0.624E-02]  d Energy = 0.3297398E-02 0.256E-05
 d Force =-0.1004980E+01[-0.100E+01,-0.101E+01]  d Ewald  =-0.1005173E+01 0.193E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2128: real time    0.2128


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.71560     -0.00980      0.00126
     -0.00980     -0.78607     -0.00130
      0.00126     -0.00130     -0.86631
  FORCES: max atom, RMS     0.039956    0.032412
  FORCE total and by dimension    0.056139    0.039804
  Stress total and by dimension    1.371379    0.866307
 Finite differences progress:
  Degree of freedom:   6/  9
  Displacement:        1/  2
  Total:              11/ 18
    WAVPRE:  cpu time    0.1534: real time    0.1535
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0008: real time    0.0008

 real space projection operators:
  total allocation   :        561.63 KBytes
  max/ min on nodes  :         35.80          0.00

    ORTHCH:  cpu time    0.0173: real time    0.0173
     LOOP+:  cpu time   10.2040: real time   10.2421


----------------------------------------- Iteration   13(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2111: real time    0.2112
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1708: real time    0.1713
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time    0.4642: real time    0.4659

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4494774E-03  (-0.2559331E-01)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120392 magnetization 

 Broyden mixing:
  rms(total) = 0.16096E-01    rms(broyden)= 0.15983E-01
  rms(prec ) = 0.16428E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15891753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55550242
  PAW double counting   =       558.82048791     -561.10588849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71655837
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82724098 eV

  energy without entropy =      -14.82724098  energy(sigma->0) =      -14.82724098


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1471: real time    0.1471
    ORTHCH:  cpu time    0.0005: real time    0.0005
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0186: real time    0.0186
    --------------------------------------------
      LOOP:  cpu time    0.4770: real time    0.4784

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1367344E-03  (-0.2761708E-03)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120318 magnetization 

 Broyden mixing:
  rms(total) = 0.92519E-02    rms(broyden)= 0.92439E-02
  rms(prec ) = 0.95791E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9573
  1.9573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.16025774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55564200
  PAW double counting   =       558.83248062     -561.11792998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71544570
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82737772 eV

  energy without entropy =      -14.82737772  energy(sigma->0) =      -14.82737772


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2014: real time    0.2037
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1463: real time    0.1463
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0175: real time    0.0175
    --------------------------------------------
      LOOP:  cpu time    0.4654: real time    0.4819

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1368743E-03  (-0.9656532E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120152 magnetization 

 Broyden mixing:
  rms(total) = 0.21882E-02    rms(broyden)= 0.21862E-02
  rms(prec ) = 0.23895E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7992
  1.0753  2.5231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.16267122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55568131
  PAW double counting   =       558.83342025     -561.11890026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71317775
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82751459 eV

  energy without entropy =      -14.82751459  energy(sigma->0) =      -14.82751459


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2100
    SETDIJ:  cpu time    0.0014: real time    0.0014
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1459: real time    0.1459
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0176: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time    0.4743: real time    0.4758

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3011746E-04  (-0.1488240E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120141 magnetization 

 Broyden mixing:
  rms(total) = 0.58673E-03    rms(broyden)= 0.58590E-03
  rms(prec ) = 0.79056E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1569
  1.0097  2.8412  2.6199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.16156958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55561395
  PAW double counting   =       558.82801537     -561.11345673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71428081
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82754471 eV

  energy without entropy =      -14.82754471  energy(sigma->0) =      -14.82754471


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2102
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1456: real time    0.1456
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0179: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time    0.4738: real time    0.4754

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5251431E-04  (-0.1148947E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120215 magnetization 

 Broyden mixing:
  rms(total) = 0.20806E-03    rms(broyden)= 0.20774E-03
  rms(prec ) = 0.32612E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0135
  3.0826  0.9949  2.3000  1.6765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15917011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55545036
  PAW double counting   =       558.81953399     -561.10491337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71663118
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82759722 eV

  energy without entropy =      -14.82759722  energy(sigma->0) =      -14.82759722


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2099
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1459: real time    0.1459
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0183: real time    0.0183
    --------------------------------------------
      LOOP:  cpu time    0.4746: real time    0.4760

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2423976E-04  (-0.2488067E-06)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120123 magnetization 

 Broyden mixing:
  rms(total) = 0.11235E-03    rms(broyden)= 0.11221E-03
  rms(prec ) = 0.21699E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0320
  3.7222  2.5125  1.9612  0.9821  0.9821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.16061325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55552286
  PAW double counting   =       558.82268921     -561.10810795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71524543
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82762146 eV

  energy without entropy =      -14.82762146  energy(sigma->0) =      -14.82762146


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2095: real time    0.2099
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1454: real time    0.1454
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0184: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time    0.4741: real time    0.4755

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2969460E-04  (-0.3614913E-06)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120126 magnetization 

 Broyden mixing:
  rms(total) = 0.61382E-04    rms(broyden)= 0.61291E-04
  rms(prec ) = 0.12301E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1537
  4.6206  2.6781  1.9641  1.7776  0.9969  0.8847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15975720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55545888
  PAW double counting   =       558.82135668     -561.10676205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71608056
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82765116 eV

  energy without entropy =      -14.82765116  energy(sigma->0) =      -14.82765116


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2101
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0370
  RMM-DIIS:  cpu time    0.1457: real time    0.1457
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time    0.4760: real time    0.4773

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1802202E-04  (-0.2216991E-06)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120170 magnetization 

 Broyden mixing:
  rms(total) = 0.43737E-04    rms(broyden)= 0.43692E-04
  rms(prec ) = 0.77069E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3462
  5.8247  3.0822  2.5913  0.9278  1.0024  1.4973  1.4973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15868756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55538868
  PAW double counting   =       558.81989562     -561.10528354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71711546
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82766918 eV

  energy without entropy =      -14.82766918  energy(sigma->0) =      -14.82766918


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2102
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0367: real time    0.0369
  RMM-DIIS:  cpu time    0.1374: real time    0.1374
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0193: real time    0.0193
    --------------------------------------------
      LOOP:  cpu time    0.4667: real time    0.4684

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.1064749E-04  (-0.7372858E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120119 magnetization 

 Broyden mixing:
  rms(total) = 0.44480E-04    rms(broyden)= 0.44463E-04
  rms(prec ) = 0.56067E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3382
  6.2453  3.5428  2.5650  2.1690  1.2213  1.0083  0.9768  0.9768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15928121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55541827
  PAW double counting   =       558.82153085     -561.10694366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71653716
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767983 eV

  energy without entropy =      -14.82767983  energy(sigma->0) =      -14.82767983


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2100
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1458: real time    0.1458
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0195: real time    0.0195
    --------------------------------------------
      LOOP:  cpu time    0.4763: real time    0.4778

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4813183E-05  (-0.2867248E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120135 magnetization 

 Broyden mixing:
  rms(total) = 0.19079E-04    rms(broyden)= 0.19059E-04
  rms(prec ) = 0.28019E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6025
  7.6375  4.2254  2.8956  2.4685  2.0242  1.3022  1.0106  0.9497  0.9091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15876809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55538554
  PAW double counting   =       558.82054679     -561.10594862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71703336
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768464 eV

  energy without entropy =      -14.82768464  energy(sigma->0) =      -14.82768464


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2104
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1293: real time    0.1293
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0198: real time    0.0198
    --------------------------------------------
      LOOP:  cpu time    0.4597: real time    0.4611

 eigenvalue-minimisations  :    14
 total energy-change (2. order) :-0.3513684E-05  (-0.1119046E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120158 magnetization 

 Broyden mixing:
  rms(total) = 0.14160E-04    rms(broyden)= 0.14149E-04
  rms(prec ) = 0.17131E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5179
  8.0153  4.2769  3.0565  2.5302  1.9852  1.2114  1.2114  0.8858  1.0032  1.0032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15831375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55535770
  PAW double counting   =       558.81979649     -561.10518746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71747420
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768816 eV

  energy without entropy =      -14.82768816  energy(sigma->0) =      -14.82768816


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2084: real time    0.2192
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0364: real time    0.0374
  RMM-DIIS:  cpu time    0.1200: real time    0.1279
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0675
    MIXING:  cpu time    0.0201: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    0.4488: real time    0.4764

 eigenvalue-minimisations  :    13
 total energy-change (2. order) :-0.7290892E-06  (-0.1773621E-08)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120131 magnetization 

 Broyden mixing:
  rms(total) = 0.89360E-05    rms(broyden)= 0.89243E-05
  rms(prec ) = 0.11095E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5972
  8.4003  4.9028  2.8763  2.8763  2.3548  2.1430  1.0963  1.0963  1.0013  0.9567
  0.8649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15888547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55539037
  PAW double counting   =       558.82088527     -561.10629098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71692117
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768888 eV

  energy without entropy =      -14.82768888  energy(sigma->0) =      -14.82768888


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2019: real time    0.2176
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0357: real time    0.0405
  RMM-DIIS:  cpu time    0.1184: real time    0.1261
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0602: real time    0.0621
    MIXING:  cpu time    0.0164: real time    0.0233
    --------------------------------------------
      LOOP:  cpu time    0.4346: real time    0.4727

 eigenvalue-minimisations  :    13
 total energy-change (2. order) :-0.9620049E-06  (-0.1376888E-08)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120128 magnetization 

 Broyden mixing:
  rms(total) = 0.67687E-05    rms(broyden)= 0.67675E-05
  rms(prec ) = 0.76448E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5947
  8.8551  5.3759  3.5628  2.8397  2.4896  2.0051  1.0718  1.0718  1.0183  1.0183
  0.9137  0.9137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15881670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55538592
  PAW double counting   =       558.82079238     -561.10619691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71698762
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768985 eV

  energy without entropy =      -14.82768985  energy(sigma->0) =      -14.82768985


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2062: real time    0.2105
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1131: real time    0.1131
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0619
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    0.4409: real time    0.4468

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1721166E-06  (-0.2522214E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120135 magnetization 

 Broyden mixing:
  rms(total) = 0.23525E-05    rms(broyden)= 0.23508E-05
  rms(prec ) = 0.30346E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6808
  9.1266  5.8697  3.7062  3.1616  2.5140  2.3071  2.1157  1.0983  1.0983  1.0059
  0.9922  0.9640  0.8903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15863819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537569
  PAW double counting   =       558.82047768     -561.10587790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71716038
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769002 eV

  energy without entropy =      -14.82769002  energy(sigma->0) =      -14.82769002


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2101
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1131: real time    0.1131
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    0.4451: real time    0.4464

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.3112777E-06  (-0.2362999E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120142 magnetization 

 Broyden mixing:
  rms(total) = 0.36405E-05    rms(broyden)= 0.36384E-05
  rms(prec ) = 0.39496E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6514
  9.4245  6.3286  4.1563  3.1741  2.7201  2.4384  2.0395  1.0956  1.0956  0.9902
  0.9583  0.9401  0.9401  0.8185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15849982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55536798
  PAW double counting   =       558.82027930     -561.10567646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71729442
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769033 eV

  energy without entropy =      -14.82769033  energy(sigma->0) =      -14.82769033


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2101
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0370
  RMM-DIIS:  cpu time    0.1000: real time    0.1001
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0620
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    0.4326: real time    0.4343

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.4543307E-07  (-0.4208189E-10)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120142 magnetization 

 Broyden mixing:
  rms(total) = 0.24224E-05    rms(broyden)= 0.24223E-05
  rms(prec ) = 0.26418E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6347
  9.4880  6.5839  4.3137  3.3100  2.5555  2.4404  1.9375  1.3525  1.3525  1.1501
  1.1501  0.8853  0.9834  1.0091  1.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15856697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537184
  PAW double counting   =       558.82039905     -561.10579773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71722964
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769038 eV

  energy without entropy =      -14.82769038  energy(sigma->0) =      -14.82769038


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1140: real time    0.1142
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0222: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    0.4467: real time    0.4481

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.5832334E-07  (-0.6566836E-10)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120136 magnetization 

 Broyden mixing:
  rms(total) = 0.21441E-05    rms(broyden)= 0.21426E-05
  rms(prec ) = 0.22998E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5834
  9.5490  6.7156  4.4196  3.2833  2.7089  2.4981  2.0842  2.0842  1.2040  1.2040
  1.0037  0.9792  0.9500  0.9500  0.8507  0.8507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15870458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537968
  PAW double counting   =       558.82061255     -561.10601416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71709701
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769043 eV

  energy without entropy =      -14.82769043  energy(sigma->0) =      -14.82769043


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2098
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.0958: real time    0.0963
    ORTHCH:  cpu time    0.0004: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0225: real time    0.0227
    --------------------------------------------
      LOOP:  cpu time    0.4292: real time    0.4310

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.1732246E-07  ( 0.0000000E+00)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120136 magnetization 

 Broyden mixing:
  rms(total) = 0.13852E-05    rms(broyden)= 0.13851E-05
  rms(prec ) = 0.14904E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6131
  9.7816  7.0772  4.7955  3.5096  2.8792  2.5988  2.1643  2.1643  1.2512  1.2512
  1.0816  1.0816  0.8821  0.9997  0.9768  0.9768  0.9508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15866222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537721
  PAW double counting   =       558.82051735     -561.10591799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71713788
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769045 eV

  energy without entropy =      -14.82769045  energy(sigma->0) =      -14.82769045


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2192: real time    0.2192
    SETDIJ:  cpu time    0.0026: real time    0.0026
    EDDIAG:  cpu time    0.0382: real time    0.0382
  RMM-DIIS:  cpu time    0.0966: real time    0.0966
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3577: real time    0.3588

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.9862163E-08  ( 0.0000000E+00)
 number of electron       8.0000005 magnetization 
 augmentation part        0.7120136 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.17641812
  -Hartree energ DENC   =      -514.15861832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55537465
  PAW double counting   =       558.82043879     -561.10583870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71717996
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82769046 eV

  energy without entropy =      -14.82769046  energy(sigma->0) =      -14.82769046


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.1373       2 -44.1362       3 -81.5618
 
 
 
 E-fermi :  -6.8765     XC(G=0):  -0.0940     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0735      2.00000
      2     -13.1577      2.00000
      3      -9.2837      2.00000
      4      -7.3437      2.00000
      5      -0.9852      0.00000
      6       0.0149      0.00000
      7       0.2481      0.00000
      8       0.3214      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.206  -3.880  -0.001   0.000  -0.002
 -3.880  -6.745  -0.004   0.000  -0.008
 -0.001  -0.004  -0.322   0.000   0.004
  0.000   0.000   0.000  -0.324  -0.000
 -0.002  -0.008   0.004  -0.000  -0.316
 total augmentation occupancy for first ion, spin component:           1
  4.101  -0.892   0.321  -0.000   0.655
 -0.892   0.238  -0.073  -0.000  -0.138
  0.321  -0.073   0.047  -0.000   0.043
 -0.000  -0.000  -0.000   0.038   0.000
  0.655  -0.138   0.043   0.000   0.108


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0617
    FORLOC:  cpu time    0.0266: real time    0.0266
    FORNL :  cpu time    0.0508: real time    0.0508
    STRESS:  cpu time    0.1819: real time    0.1820
    FORCOR:  cpu time    0.1681: real time    0.1681
    FORHAR:  cpu time    0.1897: real time    0.1900
    MIXING:  cpu time    0.0251: real time    0.0251
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      97.73768    45.23361   -21.79486    -9.79220     1.02178    -1.00602
  Hartree   181.19921   172.41041   160.54895    -1.63698     0.17974    -0.17270
  E(xc)     -34.62448   -34.62468   -34.62515    -0.00004     0.00001    -0.00001
  Local    -355.17694  -308.65608  -250.45244     8.67066    -0.88764     0.88194
  n-local   -28.70557   -29.46162   -29.29812    -0.14186    -0.00125    -0.00633
  augment     6.56751     7.54918     9.04202     0.18370    -0.02254     0.02058
  Kinetic   132.25945   146.73556   165.68573     2.70692    -0.28879     0.28128
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.71563    -0.78611    -0.86636    -0.00980     0.00130    -0.00126
  in kB      -0.14332    -0.15744    -0.17351    -0.00196     0.00026    -0.00025
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.796E+02 0.369E+02 -.534E-01   -.867E+02 -.403E+02 0.579E-01   0.720E+01 0.338E+01 -.438E-02   0.243E-05 0.189E-05 -.219E-06
   -.615E+02 0.625E+02 0.133E+01   0.671E+02 -.681E+02 -.145E+01   -.556E+01 0.568E+01 0.121E+00   -.162E-05 0.267E-05 0.147E-07
   -.109E+02 -.599E+02 -.771E+00   0.197E+02 0.108E+03 0.140E+01   -.880E+01 -.486E+02 -.626E+00   0.284E-05 0.116E-04 -.459E-05
 -----------------------------------------------------------------------------------------------
   0.716E+01 0.395E+02 0.509E+00   -.711E-14 0.000E+00 0.000E+00   -.716E+01 -.395E+02 -.509E+00   0.364E-05 0.162E-04 -.479E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.91352     10.00000         0.020539      0.015032      0.000004
     10.76305      9.63739      9.98500        -0.017114      0.024767      0.000639
     10.10580     10.35764     10.00000        -0.003425     -0.039799     -0.000643
 -----------------------------------------------------------------------------------
    total drift:                                0.000457     -0.000063      0.000176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82769046 eV

  energy  without entropy=      -14.82769046  energy(sigma->0) =      -14.82769046
 
 d Force = 0.2539612E-07[-0.192E-04, 0.192E-04]  d Energy =-0.2500542E-08 0.279E-07
 d Force = 0.0000000E+00[ 0.436E-01,-0.436E-01]  d Ewald  =-0.2842171E-13 0.284E-13


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2133: real time    0.2133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.71563     -0.00980     -0.00126
     -0.00980     -0.78611      0.00130
     -0.00126      0.00130     -0.86636
  FORCES: max atom, RMS     0.039951    0.032407
  FORCE total and by dimension    0.056130    0.039799
  Stress total and by dimension    1.371450    0.866358
 Finite differences progress:
  Degree of freedom:   6/  9
  Displacement:        2/  2
  Total:              12/ 18
    WAVPRE:  cpu time    0.1530: real time    0.1532
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0016: real time    0.0016

 real space projection operators:
  total allocation   :        561.79 KBytes
  max/ min on nodes  :         35.76          0.00

    ORTHCH:  cpu time    0.0175: real time    0.0176
     LOOP+:  cpu time    9.7117: real time    9.8285


----------------------------------------- Iteration   14(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2131: real time    0.2132
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1720: real time    0.1722
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0186: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4677: real time    0.4701

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8084814E-02  (-0.1336022E+00)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7106599 magnetization 

 Broyden mixing:
  rms(total) = 0.24124E-01    rms(broyden)= 0.23525E-01
  rms(prec ) = 0.24510E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -514.03717342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55055390
  PAW double counting   =       558.82042281     -561.10582247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.56017065
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.81960564 eV

  energy without entropy =      -14.81960564  energy(sigma->0) =      -14.81960564


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2091: real time    0.2092
    SETDIJ:  cpu time    0.0015: real time    0.0015
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1469: real time    0.1469
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time    0.4783: real time    0.4796

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1044797E-02  (-0.2244109E-02)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112004 magnetization 

 Broyden mixing:
  rms(total) = 0.14670E-01    rms(broyden)= 0.14606E-01
  rms(prec ) = 0.15355E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2428
  1.2428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93466733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54479655
  PAW double counting   =       558.38927680     -560.67252111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66011954
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82065043 eV

  energy without entropy =      -14.82065043  energy(sigma->0) =      -14.82065043


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2103
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1458: real time    0.1460
    ORTHCH:  cpu time    0.0006: real time    0.0006
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0173: real time    0.0173
    --------------------------------------------
      LOOP:  cpu time    0.4743: real time    0.4757

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2446468E-03  (-0.9356081E-04)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7113045 magnetization 

 Broyden mixing:
  rms(total) = 0.62221E-02    rms(broyden)= 0.62106E-02
  rms(prec ) = 0.64998E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5486
  1.0767  2.0205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.92958015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54412855
  PAW double counting   =       558.15277570     -560.43567204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66464204
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82040579 eV

  energy without entropy =      -14.82040579  energy(sigma->0) =      -14.82040579


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2097
    SETDIJ:  cpu time    0.0014: real time    0.0013
    EDDIAG:  cpu time    0.0369: real time    0.0370
  RMM-DIIS:  cpu time    0.1455: real time    0.1461
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0622: real time    0.0622
    MIXING:  cpu time    0.0176: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time    0.4744: real time    0.4769

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1318177E-03  (-0.3975464E-04)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7111687 magnetization 

 Broyden mixing:
  rms(total) = 0.13689E-02    rms(broyden)= 0.13572E-02
  rms(prec ) = 0.14645E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5216
  1.0310  2.0094  1.5244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.94783186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54490434
  PAW double counting   =       558.00146476     -560.28441045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.64724857
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82053761 eV

  energy without entropy =      -14.82053761  energy(sigma->0) =      -14.82053761


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2104
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0372
  RMM-DIIS:  cpu time    0.1465: real time    0.1465
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0179: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time    0.4755: real time    0.4770

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4406613E-04  (-0.1290205E-05)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112007 magnetization 

 Broyden mixing:
  rms(total) = 0.63469E-03    rms(broyden)= 0.63287E-03
  rms(prec ) = 0.72742E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6570
  2.4991  2.1888  1.0301  0.9099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93799008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54432913
  PAW double counting   =       557.94109562     -560.22301054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65758999
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82058167 eV

  energy without entropy =      -14.82058167  energy(sigma->0) =      -14.82058167


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2103
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1455: real time    0.1455
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0182: real time    0.0182
    --------------------------------------------
      LOOP:  cpu time    0.4754: real time    0.4768

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3410691E-04  (-0.6034196E-06)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112314 magnetization 

 Broyden mixing:
  rms(total) = 0.25378E-03    rms(broyden)= 0.25355E-03
  rms(prec ) = 0.34499E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6773
  2.5674  1.0043  1.0569  1.8790  1.8790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93448054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54414916
  PAW double counting   =       557.89897840     -560.18027162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66157538
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82061578 eV

  energy without entropy =      -14.82061578  energy(sigma->0) =      -14.82061578


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2104
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1452: real time    0.1452
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0186: real time    0.0186
    --------------------------------------------
      LOOP:  cpu time    0.4744: real time    0.4762

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1542372E-04  (-0.3515442E-06)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7111832 magnetization 

 Broyden mixing:
  rms(total) = 0.23184E-03    rms(broyden)= 0.23166E-03
  rms(prec ) = 0.29531E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6573
  2.6197  2.3250  2.3250  1.0324  0.8209  0.8209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.94232905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54460791
  PAW double counting   =       557.91160724     -560.19260394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65449755
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82063120 eV

  energy without entropy =      -14.82063120  energy(sigma->0) =      -14.82063120


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2106
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1455: real time    0.1455
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time    0.4763: real time    0.4775

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2392404E-04  (-0.2757191E-06)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7111937 magnetization 

 Broyden mixing:
  rms(total) = 0.87117E-04    rms(broyden)= 0.87084E-04
  rms(prec ) = 0.12647E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7268
  3.6382  2.4993  1.7680  1.1000  1.1000  1.0682  0.9141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93956084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54448747
  PAW double counting   =       557.90289117     -560.18368250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65737462
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82065513 eV

  energy without entropy =      -14.82065513  energy(sigma->0) =      -14.82065513


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2098: real time    0.2103
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1526: real time    0.1527
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0193: real time    0.0193
    --------------------------------------------
      LOOP:  cpu time    0.4824: real time    0.4841

 eigenvalue-minimisations  :    17
 total energy-change (2. order) :-0.7751541E-05  (-0.1299725E-06)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112187 magnetization 

 Broyden mixing:
  rms(total) = 0.12367E-03    rms(broyden)= 0.12360E-03
  rms(prec ) = 0.14715E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7850
  4.3839  2.5016  1.7147  1.7147  1.0255  0.9988  0.9705  0.9705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93596224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54428550
  PAW double counting   =       557.89624603     -560.17706511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.66075124
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82066288 eV

  energy without entropy =      -14.82066288  energy(sigma->0) =      -14.82066288


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2104
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0370: real time    0.0371
  RMM-DIIS:  cpu time    0.1456: real time    0.1456
    ORTHCH:  cpu time    0.0003: real time    0.0003
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0194: real time    0.0194
    --------------------------------------------
      LOOP:  cpu time    0.4769: real time    0.4782

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9638945E-05  (-0.7247048E-07)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112054 magnetization 

 Broyden mixing:
  rms(total) = 0.36406E-04    rms(broyden)= 0.36359E-04
  rms(prec ) = 0.51904E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0376
  5.9900  2.9880  2.4924  1.9715  1.0200  1.0200  1.0432  1.0134  0.7995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93817640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54440524
  PAW double counting   =       557.90142581     -560.18232721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65858414
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82067252 eV

  energy without entropy =      -14.82067252  energy(sigma->0) =      -14.82067252


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2106
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1373: real time    0.1374
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    0.4682: real time    0.4698

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.5613262E-05  (-0.4601669E-07)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7111970 magnetization 

 Broyden mixing:
  rms(total) = 0.53858E-04    rms(broyden)= 0.53821E-04
  rms(prec ) = 0.60557E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1234
  6.5598  3.4566  2.5240  1.8570  1.8570  1.0305  1.0305  1.0456  1.0090  0.8640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93874049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54442236
  PAW double counting   =       557.90456111     -560.18558037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65792493
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82067813 eV

  energy without entropy =      -14.82067813  energy(sigma->0) =      -14.82067813


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2106
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0371
  RMM-DIIS:  cpu time    0.1528: real time    0.1529
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0623: real time    0.0623
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    0.4851: real time    0.4865

 eigenvalue-minimisations  :    17
 total energy-change (2. order) :-0.2252438E-05  (-0.1560066E-07)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112073 magnetization 

 Broyden mixing:
  rms(total) = 0.22973E-04    rms(broyden)= 0.22931E-04
  rms(prec ) = 0.26329E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0846
  6.9729  3.4843  2.5024  2.1181  2.1181  1.0202  1.0202  1.0302  1.0170  0.8237
  0.8237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93677042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54430705
  PAW double counting   =       557.90098640     -560.18196318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65982441
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82068038 eV

  energy without entropy =      -14.82068038  energy(sigma->0) =      -14.82068038


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2104
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1234: real time    0.1236
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    0.4550: real time    0.4566

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.7176328E-06  (-0.6750653E-09)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112071 magnetization 

 Broyden mixing:
  rms(total) = 0.17192E-04    rms(broyden)= 0.17189E-04
  rms(prec ) = 0.19782E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2267
  8.0740  4.3383  2.6186  2.2946  2.0643  1.0466  1.0466  1.1674  1.1674  0.8684
  1.0423  0.9923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93695697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54431865
  PAW double counting   =       557.90131629     -560.18229061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65965266
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82068110 eV

  energy without entropy =      -14.82068110  energy(sigma->0) =      -14.82068110


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2104: real time    0.2105
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1193: real time    0.1193
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0622: real time    0.0622
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    0.4523: real time    0.4535

 eigenvalue-minimisations  :    13
 total energy-change (2. order) :-0.7923852E-06  (-0.1884141E-08)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112045 magnetization 

 Broyden mixing:
  rms(total) = 0.55252E-05    rms(broyden)= 0.55006E-05
  rms(prec ) = 0.70019E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3227
  8.5472  4.9243  2.7626  2.3757  2.3757  2.0344  1.0475  1.0475  1.0654  1.0654
  0.9027  1.0235  1.0235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93744262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54434708
  PAW double counting   =       557.90224973     -560.18323933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65918094
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82068189 eV

  energy without entropy =      -14.82068189  energy(sigma->0) =      -14.82068189


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2104
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1133: real time    0.1133
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    0.4456: real time    0.4471

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.4927936E-06  (-0.4008740E-09)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112049 magnetization 

 Broyden mixing:
  rms(total) = 0.36618E-05    rms(broyden)= 0.36607E-05
  rms(prec ) = 0.43027E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2885
  8.7497  4.9830  3.2087  2.5579  2.4989  2.0085  1.0490  1.0490  1.0864  1.0864
  1.0183  1.0183  0.8626  0.8626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93729249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54433953
  PAW double counting   =       557.90190004     -560.18287339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65934027
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82068238 eV

  energy without entropy =      -14.82068238  energy(sigma->0) =      -14.82068238


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2142: real time    0.2142
    SETDIJ:  cpu time    0.0015: real time    0.0015
    EDDIAG:  cpu time    0.0375: real time    0.0375
  RMM-DIIS:  cpu time    0.1097: real time    0.1097
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0220: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time    0.4483: real time    0.4496

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.1528602E-06  (-0.1652332E-09)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112042 magnetization 

 Broyden mixing:
  rms(total) = 0.21951E-05    rms(broyden)= 0.21933E-05
  rms(prec ) = 0.26002E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3740
  9.0129  5.6534  3.5812  2.7306  2.4749  1.9903  1.9903  1.0471  1.0471  1.1077
  1.1077  0.8880  1.0117  0.9837  0.9837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93743023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54434787
  PAW double counting   =       557.90213457     -560.18310825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65921070
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82068254 eV

  energy without entropy =      -14.82068254  energy(sigma->0) =      -14.82068254


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2092: real time    0.2101
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1137: real time    0.1137
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0220: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time    0.4457: real time    0.4490

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1849457E-06  (-0.1055653E-09)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112038 magnetization 

 Broyden mixing:
  rms(total) = 0.42017E-05    rms(broyden)= 0.42010E-05
  rms(prec ) = 0.45251E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3490
  9.3593  6.1379  3.8041  2.7676  2.4741  2.1395  1.9944  1.0419  1.0419  1.0342
  1.0342  1.0213  1.0213  0.9672  0.8723  0.8723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93747256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54435013
  PAW double counting   =       557.90215954     -560.18313673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65916730
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82068272 eV

  energy without entropy =      -14.82068272  energy(sigma->0) =      -14.82068272


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2104
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1004: real time    0.1004
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0225: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time    0.4345: real time    0.4358

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.3193634E-07  (-0.2315126E-10)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112040 magnetization 

 Broyden mixing:
  rms(total) = 0.22193E-05    rms(broyden)= 0.22188E-05
  rms(prec ) = 0.24087E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3482
  9.4096  6.4020  4.0520  2.9957  2.4956  2.3207  2.0502  1.0904  1.0904  1.0586
  1.0586  1.0517  1.0517  0.9182  0.9357  0.9357  1.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93736835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54434414
  PAW double counting   =       557.90198506     -560.18296021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65926759
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82068275 eV

  energy without entropy =      -14.82068275  energy(sigma->0) =      -14.82068275


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2105
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0375
  RMM-DIIS:  cpu time    0.1129: real time    0.1129
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0230: real time    0.0230
    --------------------------------------------
      LOOP:  cpu time    0.4469: real time    0.4488

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.5011645E-07  (-0.7216272E-10)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112048 magnetization 

 Broyden mixing:
  rms(total) = 0.27761E-05    rms(broyden)= 0.27738E-05
  rms(prec ) = 0.29795E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3069
  9.5490  6.6007  4.2311  2.6263  2.6263  2.6273  2.0030  1.0548  1.0548  1.2589
  1.2589  1.1208  1.1208  1.0011  1.0011  0.9052  0.9465  0.5371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93724058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54433679
  PAW double counting   =       557.90181565     -560.18278879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65939006
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82068280 eV

  energy without entropy =      -14.82068280  energy(sigma->0) =      -14.82068280


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2106
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.0957: real time    0.0960
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0234: real time    0.0234
    --------------------------------------------
      LOOP:  cpu time    0.4310: real time    0.4325

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.1124664E-07  ( 0.0000000E+00)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112047 magnetization 

 Broyden mixing:
  rms(total) = 0.22595E-05    rms(broyden)= 0.22594E-05
  rms(prec ) = 0.24272E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3831
  9.7255  7.0767  4.7651  3.3912  2.7443  2.4968  2.0812  2.0812  1.0576  1.0576
  1.0492  1.0492  1.0278  1.0278  1.0182  0.9646  0.9646  0.8503  0.8503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93727117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54433862
  PAW double counting   =       557.90190393     -560.18287763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65936075
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82068282 eV

  energy without entropy =      -14.82068282  energy(sigma->0) =      -14.82068282


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  21)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2100
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.0959: real time    0.0959
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0241: real time    0.0241
    --------------------------------------------
      LOOP:  cpu time    0.4306: real time    0.4322

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.1105167E-07  ( 0.0000000E+00)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112047 magnetization 

 Broyden mixing:
  rms(total) = 0.11659E-05    rms(broyden)= 0.11658E-05
  rms(prec ) = 0.12505E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2755
  9.7245  7.0667  4.7943  3.3512  2.7594  2.4943  2.0984  2.0984  1.0504  1.0504
  1.0271  1.0271  0.9995  0.9995  1.0193  1.0033  1.0033  0.8628  0.8628  0.2172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93733384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54434226
  PAW double counting   =       557.90204277     -560.18301842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65929979
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82068283 eV

  energy without entropy =      -14.82068283  energy(sigma->0) =      -14.82068283


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(  22)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2106
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0372: real time    0.0372
  RMM-DIIS:  cpu time    0.0963: real time    0.0964
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3464: real time    0.3477

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.1081105E-08  ( 0.0000000E+00)
 number of electron       8.0000009 magnetization 
 augmentation part        0.7112047 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       120.91086923
  -Hartree energ DENC   =      -513.93735073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54434327
  PAW double counting   =       557.90205945     -560.18303528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65928372
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82068283 eV

  energy without entropy =      -14.82068283  energy(sigma->0) =      -14.82068283


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -43.9809       2 -44.2733       3 -81.5628
 
 
 
 E-fermi :  -6.8770     XC(G=0):  -0.0943     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0638      2.00000
      2     -13.1308      2.00000
      3      -9.2937      2.00000
      4      -7.3414      2.00000
      5      -0.9935      0.00000
      6       0.0144      0.00000
      7       0.2469      0.00000
      8       0.3208      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.205  -3.878  -0.001  -0.000  -0.002
 -3.878  -6.740  -0.003  -0.000  -0.007
 -0.001  -0.003  -0.323   0.000   0.003
 -0.000  -0.000   0.000  -0.325   0.000
 -0.002  -0.007   0.003   0.000  -0.317
 total augmentation occupancy for first ion, spin component:           1
  4.027  -0.879   0.301  -0.000   0.625
 -0.879   0.233  -0.069  -0.000  -0.133
  0.301  -0.069   0.043  -0.000   0.039
 -0.000  -0.000  -0.000   0.035  -0.000
  0.625  -0.133   0.039  -0.000   0.100


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.0261: real time    0.0261
    FORNL :  cpu time    0.0508: real time    0.0508
    STRESS:  cpu time    0.1815: real time    0.1818
    FORCOR:  cpu time    0.1676: real time    0.1677
    FORHAR:  cpu time    0.1896: real time    0.1896
    MIXING:  cpu time    0.0262: real time    0.0262
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      96.68723    46.04039   -21.81678   -11.00616    -0.00000     0.00000
  Hartree   181.06739   172.40399   160.46604    -1.60590     0.00000    -0.00000
  E(xc)     -34.61341   -34.61366   -34.61411     0.00001    -0.00000     0.00000
  Local    -354.39901  -309.11954  -250.33916     9.23632    -0.00000     0.00000
  n-local   -28.61751   -29.47623   -29.27982    -0.03117    -0.00000     0.00000
  augment     6.57253     7.53112     9.03772     0.19613     0.00000    -0.00000
  Kinetic   132.30531   146.56967   165.65200     2.69723    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.96997    -0.63676    -0.86661    -0.51353    -0.00000    -0.00000
  in kB      -0.19426    -0.12753    -0.17356    -0.10285    -0.00000    -0.00000
  external pressure =       -0.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.785E+02 0.358E+02 -.535E-06   -.848E+02 -.386E+02 0.288E-18   0.689E+01 0.316E+01 -.686E-07   -.375E-05 -.225E-05 -.243E-08
   -.616E+02 0.639E+02 -.481E-06   0.676E+02 -.703E+02 0.379E-18   -.569E+01 0.597E+01 0.208E-07   0.231E-05 -.411E-05 -.148E-07
   -.955E+01 -.602E+02 -.101E-04   0.172E+02 0.109E+03 -.916E-17   -.861E+01 -.487E+02 0.280E-05   -.127E-04 -.100E-04 -.797E-07
 -----------------------------------------------------------------------------------------------
   0.742E+01 0.395E+02 -.111E-04   -.711E-14 0.000E+00 -.849E-17   -.742E+01 -.395E+02 0.275E-05   -.142E-04 -.164E-04 -.969E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.91352     10.00000         0.574484      0.307357      0.000002
     10.76305      9.63739     10.00000         0.345269     -0.362520      0.000002
     10.12080     10.35764     10.00000        -0.919754      0.055163     -0.000005
 -----------------------------------------------------------------------------------
    total drift:                                0.001520      0.000246     -0.000008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82068283 eV

  energy  without entropy=      -14.82068283  energy(sigma->0) =      -14.82068283
 
 d Force =-0.6919022E-02[-0.138E-01,-0.418E-04]  d Energy =-0.7007633E-02 0.886E-04
 d Force = 0.2658239E+00[ 0.259E+00, 0.273E+00]  d Ewald  = 0.2655489E+00 0.275E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2135: real time    0.2135


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.96997     -0.51353     -0.00000
     -0.51353     -0.63676     -0.00000
     -0.00000     -0.00000     -0.86661
  FORCES: max atom, RMS     0.921406    0.712770
  FORCE total and by dimension    1.234553    0.919754
  Stress total and by dimension    1.620106    0.969968
 Finite differences progress:
  Degree of freedom:   7/  9
  Displacement:        1/  2
  Total:              13/ 18
    WAVPRE:  cpu time    0.1544: real time    0.1545
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0002: real time    0.0002

 real space projection operators:
  total allocation   :        561.48 KBytes
  max/ min on nodes  :         35.76          0.00

    ORTHCH:  cpu time    0.0175: real time    0.0178
     LOOP+:  cpu time   11.1395: real time   11.1799


----------------------------------------- Iteration   15(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2112: real time    0.2113
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1718: real time    0.1718
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0187: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4656: real time    0.4665

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2069259E-02  (-0.5106795E+00)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7124777 magnetization 

 Broyden mixing:
  rms(total) = 0.45372E-01    rms(broyden)= 0.44075E-01
  rms(prec ) = 0.46139E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.14205286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55261671
  PAW double counting   =       557.90210211     -560.18307885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.05022582
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.81861357 eV

  energy without entropy =      -14.81861357  energy(sigma->0) =      -14.81861357


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2107
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1472: real time    0.1473
    ORTHCH:  cpu time    0.0005: real time    0.0005
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0615
    MIXING:  cpu time    0.0189: real time    0.0189
    --------------------------------------------
      LOOP:  cpu time    0.4775: real time    0.4793

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2683561E-02  (-0.7103180E-02)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7139093 magnetization 

 Broyden mixing:
  rms(total) = 0.27960E-01    rms(broyden)= 0.27853E-01
  rms(prec ) = 0.29350E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3191
  1.3191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.17020081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55466965
  PAW double counting   =       558.87301265     -561.15776953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.02303424
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82129713 eV

  energy without entropy =      -14.82129713  energy(sigma->0) =      -14.82129713


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2106
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1456: real time    0.1456
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0173: real time    0.0173
    --------------------------------------------
      LOOP:  cpu time    0.4745: real time    0.4756

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1208722E-02  (-0.5041806E-03)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7129597 magnetization 

 Broyden mixing:
  rms(total) = 0.96422E-02    rms(broyden)= 0.96142E-02
  rms(prec ) = 0.10025E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4499
  1.0082  1.8916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.41655873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56907136
  PAW double counting   =       559.72948966     -562.01798059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.78613525
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82008841 eV

  energy without entropy =      -14.82008841  energy(sigma->0) =      -14.82008841


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2104
    SETDIJ:  cpu time    0.0014: real time    0.0014
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1463: real time    0.1466
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0176: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time    0.4752: real time    0.4767

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2818945E-03  (-0.9971703E-04)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7128066 magnetization 

 Broyden mixing:
  rms(total) = 0.29686E-02    rms(broyden)= 0.29532E-02
  rms(prec ) = 0.31114E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6015
  0.9891  1.9076  1.9076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.44053996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.57050998
  PAW double counting   =       559.98474393     -562.27437400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.76273539
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82037030 eV

  energy without entropy =      -14.82037030  energy(sigma->0) =      -14.82037030


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2104
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1464: real time    0.1464
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0179: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time    0.4760: real time    0.4773

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1483320E-03  (-0.1070117E-04)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7131293 magnetization 

 Broyden mixing:
  rms(total) = 0.12686E-02    rms(broyden)= 0.12653E-02
  rms(prec ) = 0.13937E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5877
  1.9225  1.9225  1.0777  1.4282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.38325425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56721527
  PAW double counting   =       559.95591175     -562.24519099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.81722555
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82051863 eV

  energy without entropy =      -14.82051863  energy(sigma->0) =      -14.82051863


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2103
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1459: real time    0.1463
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0183: real time    0.0183
    --------------------------------------------
      LOOP:  cpu time    0.4751: real time    0.4768

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4872713E-04  (-0.2084622E-05)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7129784 magnetization 

 Broyden mixing:
  rms(total) = 0.50667E-03    rms(broyden)= 0.50568E-03
  rms(prec ) = 0.62417E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5738
  2.5586  2.0553  1.0210  1.1170  1.1170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.42011700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56927728
  PAW double counting   =       560.03622275     -562.32639266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.78158288
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82056736 eV

  energy without entropy =      -14.82056736  energy(sigma->0) =      -14.82056736


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2099
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1461: real time    0.1461
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0185: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time    0.4756: real time    0.4778

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3852237E-04  (-0.2960047E-06)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7129917 magnetization 

 Broyden mixing:
  rms(total) = 0.18562E-03    rms(broyden)= 0.18558E-03
  rms(prec ) = 0.32875E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5586
  2.5716  1.6889  1.6889  1.0213  1.1905  1.1905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.41398640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56888493
  PAW double counting   =       560.04482249     -562.33438476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.78796729
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82060588 eV

  energy without entropy =      -14.82060588  energy(sigma->0) =      -14.82060588


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2106: real time    0.2107
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1458: real time    0.1462
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time    0.4759: real time    0.4776

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3321379E-04  (-0.3172728E-06)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7130246 magnetization 

 Broyden mixing:
  rms(total) = 0.18827E-03    rms(broyden)= 0.18816E-03
  rms(prec ) = 0.27590E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8347
  4.1138  2.5268  1.8248  0.9895  1.0417  1.1731  1.1731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.40913269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56856843
  PAW double counting   =       560.03738732     -562.32663017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.79285712
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82063910 eV

  energy without entropy =      -14.82063910  energy(sigma->0) =      -14.82063910


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2104: real time    0.2105
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1462: real time    0.1462
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0188: real time    0.0191
    --------------------------------------------
      LOOP:  cpu time    0.4768: real time    0.4783

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4770187E-04  (-0.6735245E-06)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7129873 magnetization 

 Broyden mixing:
  rms(total) = 0.15175E-03    rms(broyden)= 0.15167E-03
  rms(prec ) = 0.17724E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6654
  3.9597  2.5190  1.7761  1.1571  1.1571  1.1355  0.9997  0.6191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.41672711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56892337
  PAW double counting   =       560.04813847     -562.33776818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.78527849
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82068680 eV

  energy without entropy =      -14.82068680  energy(sigma->0) =      -14.82068680


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2105
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1467: real time    0.1467
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0196: real time    0.0196
    --------------------------------------------
      LOOP:  cpu time    0.4769: real time    0.4786

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6716322E-05  (-0.8453151E-07)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7130080 magnetization 

 Broyden mixing:
  rms(total) = 0.56886E-04    rms(broyden)= 0.56831E-04
  rms(prec ) = 0.86128E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0687
  6.3657  2.5856  2.5108  1.8462  1.1673  1.1673  1.0052  0.9852  0.9852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.41210648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56865452
  PAW double counting   =       560.03855033     -562.32803408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.78978293
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82069352 eV

  energy without entropy =      -14.82069352  energy(sigma->0) =      -14.82069352


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2104: real time    0.2105
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1459: real time    0.1459
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0198: real time    0.0198
    --------------------------------------------
      LOOP:  cpu time    0.4775: real time    0.4788

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1524714E-04  (-0.1168976E-06)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7130207 magnetization 

 Broyden mixing:
  rms(total) = 0.90975E-04    rms(broyden)= 0.90940E-04
  rms(prec ) = 0.10080E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0719
  6.8964  3.1451  2.5060  1.7625  1.1721  1.1721  1.1625  1.0004  0.9508  0.9508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.41100257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56857105
  PAW double counting   =       560.03422064     -562.32366665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.79085636
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82070876 eV

  energy without entropy =      -14.82070876  energy(sigma->0) =      -14.82070876


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2106
    SETDIJ:  cpu time    0.0014: real time    0.0014
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1532: real time    0.1535
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    0.4846: real time    0.4864

 eigenvalue-minimisations  :    17
 total energy-change (2. order) :-0.3392573E-05  (-0.2405580E-07)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7130073 magnetization 

 Broyden mixing:
  rms(total) = 0.25170E-04    rms(broyden)= 0.25089E-04
  rms(prec ) = 0.31228E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2333
  7.7007  3.7308  2.5685  2.5685  1.8160  1.0755  1.0755  1.0748  1.0748  0.9965
  0.8841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.41333028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56869998
  PAW double counting   =       560.03881803     -562.32834144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.78858358
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82071216 eV

  energy without entropy =      -14.82071216  energy(sigma->0) =      -14.82071216


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2103
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1372: real time    0.1373
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    0.4695: real time    0.4707

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.3204101E-05  (-0.7199366E-08)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7130021 magnetization 

 Broyden mixing:
  rms(total) = 0.31475E-04    rms(broyden)= 0.31458E-04
  rms(prec ) = 0.34593E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1950
  8.0635  4.0203  2.8086  2.4962  1.8006  1.1583  1.1583  0.9389  0.9389  1.1032
  1.0044  0.8494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.41369924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56871436
  PAW double counting   =       560.04139622     -562.33095891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.78819293
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82071536 eV

  energy without entropy =      -14.82071536  energy(sigma->0) =      -14.82071536


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(  14)  ---------------------------------------


    POTLOK:  cpu time    0.1742: real time    0.2502
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0341: real time    0.0535
  RMM-DIIS:  cpu time    0.1068: real time    0.1668
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0468: real time    0.0727
    MIXING:  cpu time    0.0178: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    0.3818: real time    0.5748

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.4329970E-06  (-0.5241390E-09)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7130029 magnetization 

 Broyden mixing:
  rms(total) = 0.23619E-04    rms(broyden)= 0.23618E-04
  rms(prec ) = 0.25966E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3229
  8.7319  4.9006  2.9075  2.5265  1.8886  1.8886  1.3302  1.0624  1.0624  1.0455
  0.9765  0.9386  0.9386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.41337033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56869630
  PAW double counting   =       560.04055463     -562.33010437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.78851716
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82071579 eV

  energy without entropy =      -14.82071579  energy(sigma->0) =      -14.82071579


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(  15)  ---------------------------------------


    POTLOK:  cpu time    0.1682: real time    0.2608
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0342: real time    0.0528
  RMM-DIIS:  cpu time    0.1029: real time    0.1612
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0482: real time    0.0751
    MIXING:  cpu time    0.0185: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    0.3741: real time    0.5828

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.7127691E-06  (-0.1836383E-08)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7130067 magnetization 

 Broyden mixing:
  rms(total) = 0.50079E-05    rms(broyden)= 0.49808E-05
  rms(prec ) = 0.59533E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2993
  8.8546  5.0870  2.7652  2.3840  2.3840  1.9121  1.3330  1.3330  1.0622  1.0622
  1.0649  1.0649  0.9416  0.9416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.41258919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56865436
  PAW double counting   =       560.03868714     -562.32820847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.78928547
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82071651 eV

  energy without entropy =      -14.82071651  energy(sigma->0) =      -14.82071651


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(  16)  ---------------------------------------


    POTLOK:  cpu time    0.1665: real time    0.2579
    SETDIJ:  cpu time    0.0009: real time    0.0026
    EDDIAG:  cpu time    0.0326: real time    0.0502
  RMM-DIIS:  cpu time    0.1067: real time    0.1652
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0482: real time    0.0748
    MIXING:  cpu time    0.0189: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time    0.3750: real time    0.5830

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.2847635E-06  (-0.2641318E-09)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7130073 magnetization 

 Broyden mixing:
  rms(total) = 0.44177E-05    rms(broyden)= 0.44139E-05
  rms(prec ) = 0.50210E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3600
  9.1225  5.8383  3.3262  2.7824  2.5115  1.7268  1.7268  1.4130  1.0744  1.0744
  1.0593  0.9313  0.9313  1.0016  0.8808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.41266532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56865908
  PAW double counting   =       560.03909403     -562.32861758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.78921213
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82071679 eV

  energy without entropy =      -14.82071679  energy(sigma->0) =      -14.82071679


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(  17)  ---------------------------------------


    POTLOK:  cpu time    0.1668: real time    0.2577
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0335: real time    0.0529
  RMM-DIIS:  cpu time    0.1008: real time    0.1556
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0485: real time    0.0749
    MIXING:  cpu time    0.0186: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    0.3702: real time    0.5736

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.1851164E-06  (-0.1405827E-09)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7130075 magnetization 

 Broyden mixing:
  rms(total) = 0.47186E-05    rms(broyden)= 0.47181E-05
  rms(prec ) = 0.51610E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3852
  9.4042  6.2814  3.9227  2.8024  2.5211  1.7299  1.7299  1.6675  1.1332  1.1332
  1.0091  1.0091  0.8976  0.8976  1.0295  0.9941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.41268933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56866052
  PAW double counting   =       560.03918848     -562.32871201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.78918976
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82071698 eV

  energy without entropy =      -14.82071698  energy(sigma->0) =      -14.82071698


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2089: real time    0.2122
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1095: real time    0.1096
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0226: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time    0.4419: real time    0.4467

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.9063882E-07  (-0.5732304E-10)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7130074 magnetization 

 Broyden mixing:
  rms(total) = 0.28959E-05    rms(broyden)= 0.28955E-05
  rms(prec ) = 0.31533E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4171
  9.6121  6.6902  4.2867  2.8839  2.5450  2.0576  2.0576  1.8836  1.0532  1.0532
  1.1657  1.1657  1.0265  0.9830  0.8861  0.8861  0.8554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.41277721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56866520
  PAW double counting   =       560.03934602     -562.32887303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.78910318
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82071707 eV

  energy without entropy =      -14.82071707  energy(sigma->0) =      -14.82071707


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2106
    SETDIJ:  cpu time    0.0012: real time    0.0011
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1048: real time    0.1051
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0229: real time    0.0229
    --------------------------------------------
      LOOP:  cpu time    0.4393: real time    0.4411

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.5423158E-07  (-0.3233147E-10)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7130070 magnetization 

 Broyden mixing:
  rms(total) = 0.75918E-06    rms(broyden)= 0.75505E-06
  rms(prec ) = 0.83297E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3379
  9.6385  6.8325  4.3851  2.8624  2.6586  2.3351  1.9101  1.9101  1.0628  1.0628
  1.1690  1.1690  1.0198  0.9408  0.9408  0.9390  0.8153  0.4313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.41287333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56867031
  PAW double counting   =       560.03942276     -562.32895325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.78900874
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82071712 eV

  energy without entropy =      -14.82071712  energy(sigma->0) =      -14.82071712


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2103
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1010: real time    0.1010
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0235: real time    0.0235
    --------------------------------------------
      LOOP:  cpu time    0.4355: real time    0.4370

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.1069020E-07  (-0.1592326E-10)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7130068 magnetization 

 Broyden mixing:
  rms(total) = 0.85764E-06    rms(broyden)= 0.84940E-06
  rms(prec ) = 0.93785E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2834
  9.6798  6.9394  4.5416  2.8024  2.8024  2.5344  1.9341  1.9341  1.2728  1.0661
  1.0661  0.8523  0.8523  1.0475  1.0155  0.9375  0.9375  0.7987  0.3704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.41291605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56867267
  PAW double counting   =       560.03947783     -562.32900972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.78896698
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82071713 eV

  energy without entropy =      -14.82071713  energy(sigma->0) =      -14.82071713


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(  21)  ---------------------------------------


    POTLOK:  cpu time    0.2104: real time    0.2107
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.0958: real time    0.0958
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3454: real time    0.3468

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.8170673E-08  ( 0.0000000E+00)
 number of electron       8.0000010 magnetization 
 augmentation part        0.7130068 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.50031018
  -Hartree energ DENC   =      -514.41291809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56867275
  PAW double counting   =       560.03943441     -562.32896609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.78896526
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82071714 eV

  energy without entropy =      -14.82071714  energy(sigma->0) =      -14.82071714


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.3070       2 -44.0186       3 -81.5622
 
 
 
 E-fermi :  -6.8817     XC(G=0):  -0.0937     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0899      2.00000
      2     -13.1835      2.00000
      3      -9.2747      2.00000
      4      -7.3464      2.00000
      5      -0.9807      0.00000
      6       0.0154      0.00000
      7       0.2494      0.00000
      8       0.3206      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.207  -3.883  -0.001  -0.000  -0.002
 -3.883  -6.750  -0.004  -0.000  -0.008
 -0.001  -0.004  -0.320   0.000   0.004
 -0.000  -0.000   0.000  -0.323   0.000
 -0.002  -0.008   0.004   0.000  -0.314
 total augmentation occupancy for first ion, spin component:           1
  4.168  -0.903   0.344   0.000   0.685
 -0.903   0.243  -0.077  -0.000  -0.142
  0.344  -0.077   0.052  -0.000   0.047
  0.000  -0.000  -0.000   0.041   0.000
  0.685  -0.142   0.047   0.000   0.117


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.0261: real time    0.0261
    FORNL :  cpu time    0.0502: real time    0.0502
    STRESS:  cpu time    0.1806: real time    0.1806
    FORCOR:  cpu time    0.1675: real time    0.1676
    FORHAR:  cpu time    0.1892: real time    0.1897
    MIXING:  cpu time    0.0257: real time    0.0257
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      98.77344    44.54354   -21.81664    -8.56264    -0.00000     0.00000
  Hartree   181.33834   172.43680   160.63771    -1.66828    -0.00000    -0.00000
  E(xc)     -34.63781   -34.63797   -34.63845    -0.00009    -0.00000    -0.00000
  Local    -355.93215  -308.27545  -250.54721     8.09868    -0.00000    -0.00000
  n-local   -28.79641   -29.45894   -29.32263    -0.25345    -0.00000    -0.00000
  augment     6.56061     7.56648     9.04957     0.17091     0.00000     0.00000
  Kinetic   132.23369   146.90490   165.74433     2.71851     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.43277    -0.89313    -0.86580     0.50364     0.00000     0.00000
  in kB      -0.08667    -0.17887    -0.17340     0.10086     0.00000     0.00000
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.806E+02 0.381E+02 -.132E-07   -.887E+02 -.420E+02 -.105E-17   0.753E+01 0.360E+01 -.813E-08   0.379E-05 0.196E-05 -.148E-07
   -.615E+02 0.611E+02 -.194E-07   0.666E+02 -.661E+02 0.921E-18   -.543E+01 0.541E+01 -.682E-08   -.157E-05 0.360E-05 -.105E-07
   -.122E+02 -.597E+02 0.134E-05   0.221E+02 0.108E+03 -.836E-17   -.898E+01 -.485E+02 -.758E-06   0.203E-04 0.120E-04 -.224E-06
 -----------------------------------------------------------------------------------------------
   0.688E+01 0.395E+02 0.131E-05   0.000E+00 0.000E+00 -.849E-17   -.688E+01 -.395E+02 -.773E-06   0.225E-04 0.176E-04 -.249E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.91352     10.00000        -0.584329     -0.313011     -0.000000
     10.76305      9.63739     10.00000        -0.361824      0.376857     -0.000000
     10.09080     10.35764     10.00000         0.946152     -0.063845      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000411     -0.000073      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82071714 eV

  energy  without entropy=      -14.82071714  energy(sigma->0) =      -14.82071714
 
 d Force =-0.3959836E-03[-0.284E-01, 0.276E-01]  d Energy = 0.3431089E-04-0.430E-03
 d Force =-0.5903107E+00[-0.663E+00,-0.517E+00]  d Ewald  =-0.5894409E+00-0.870E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2134: real time    0.2135


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.43277      0.50364      0.00000
      0.50364     -0.89313      0.00000
      0.00000      0.00000     -0.86580
  FORCES: max atom, RMS     0.948304    0.732947
  FORCE total and by dimension    1.269501    0.946152
  Stress total and by dimension    1.497294    0.893135
 Finite differences progress:
  Degree of freedom:   7/  9
  Displacement:        2/  2
  Total:              14/ 18
    WAVPRE:  cpu time    0.1542: real time    0.1542
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0001: real time    0.0001

 real space projection operators:
  total allocation   :        561.73 KBytes
  max/ min on nodes  :         35.70          0.00

    ORTHCH:  cpu time    0.0174: real time    0.0174
     LOOP+:  cpu time   10.4350: real time   11.2818


----------------------------------------- Iteration   16(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2107: real time    0.2108
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1715: real time    0.1715
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0184: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time    0.4646: real time    0.4679

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1244843E-02  (-0.2534745E+00)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7046112 magnetization 

 Broyden mixing:
  rms(total) = 0.37899E-01    rms(broyden)= 0.37402E-01
  rms(prec ) = 0.39100E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -513.60803290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.53500887
  PAW double counting   =       560.03937254     -562.32890323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.62438149
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82196197 eV

  energy without entropy =      -14.82196197  energy(sigma->0) =      -14.82196197


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2102
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1462: real time    0.1462
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time    0.4762: real time    0.4777

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6512191E-03  (-0.4005690E-02)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7068784 magnetization 

 Broyden mixing:
  rms(total) = 0.17245E-01    rms(broyden)= 0.17157E-01
  rms(prec ) = 0.17983E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1815
  1.1815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.97031685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49762210
  PAW double counting   =       557.01045758     -559.28671412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.23863615
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82261319 eV

  energy without entropy =      -14.82261319  energy(sigma->0) =      -14.82261319


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2106
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0366: real time    0.0366
  RMM-DIIS:  cpu time    0.1460: real time    0.1462
    ORTHCH:  cpu time    0.0005: real time    0.0005
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0623: real time    0.0623
    MIXING:  cpu time    0.0174: real time    0.0174
    --------------------------------------------
      LOOP:  cpu time    0.4754: real time    0.4767

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.2527809E-03  (-0.1491266E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7075548 magnetization 

 Broyden mixing:
  rms(total) = 0.87983E-02    rms(broyden)= 0.87846E-02
  rms(prec ) = 0.92305E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5893
  1.2115  1.9670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.85694351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48971337
  PAW double counting   =       555.15021779     -557.42222992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.34809238
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82236041 eV

  energy without entropy =      -14.82236041  energy(sigma->0) =      -14.82236041


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2104: real time    0.2105
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1460: real time    0.1463
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0177: real time    0.0177
    --------------------------------------------
      LOOP:  cpu time    0.4746: real time    0.4763

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1573248E-03  (-0.7545613E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7068877 magnetization 

 Broyden mixing:
  rms(total) = 0.21798E-02    rms(broyden)= 0.21711E-02
  rms(prec ) = 0.23104E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3712
  2.2077  1.0182  0.8877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.92121962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.49217396
  PAW double counting   =       553.68292179     -555.95404720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.28732092
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82251774 eV

  energy without entropy =      -14.82251774  energy(sigma->0) =      -14.82251774


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2103
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1468: real time    0.1471
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0179: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time    0.4764: real time    0.4781

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3588697E-04  (-0.3971634E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7069610 magnetization 

 Broyden mixing:
  rms(total) = 0.12360E-02    rms(broyden)= 0.12342E-02
  rms(prec ) = 0.13478E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7115
  2.3922  2.3922  1.1258  0.9356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.88142454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48978011
  PAW double counting   =       553.32790134     -555.59603920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.32774558
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82255362 eV

  energy without entropy =      -14.82255362  energy(sigma->0) =      -14.82255362


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2110: real time    0.2112
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1452: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0181: real time    0.0181
    --------------------------------------------
      LOOP:  cpu time    0.4750: real time    0.4762

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5100164E-04  (-0.1138376E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7073784 magnetization 

 Broyden mixing:
  rms(total) = 0.17632E-02    rms(broyden)= 0.17623E-02
  rms(prec ) = 0.19067E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5240
  2.5065  2.0493  1.0115  1.0262  1.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.82011505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48651028
  PAW double counting   =       552.99000519     -555.25622735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.38775194
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82260463 eV

  energy without entropy =      -14.82260463  energy(sigma->0) =      -14.82260463


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2103
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1450: real time    0.1454
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0185: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time    0.4745: real time    0.4769

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4901244E-05  (-0.3119996E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7071518 magnetization 

 Broyden mixing:
  rms(total) = 0.22625E-03    rms(broyden)= 0.22512E-03
  rms(prec ) = 0.31190E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4100
  2.5238  1.9755  1.1253  1.1253  0.9880  0.7221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.85856595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48867060
  PAW double counting   =       553.01414763     -555.28079865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35102759
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82259972 eV

  energy without entropy =      -14.82259972  energy(sigma->0) =      -14.82259972


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2106
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1462: real time    0.1462
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0187: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time    0.4759: real time    0.4771

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8470751E-05  (-0.3727781E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7070929 magnetization 

 Broyden mixing:
  rms(total) = 0.15625E-03    rms(broyden)= 0.15579E-03
  rms(prec ) = 0.23073E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5515
  2.5179  2.3955  1.8643  1.0532  1.0532  1.0638  0.9124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.86377326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48900945
  PAW double counting   =       553.02358600     -555.29042526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.34597937
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82260819 eV

  energy without entropy =      -14.82260819  energy(sigma->0) =      -14.82260819


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2103
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0366: real time    0.0370
  RMM-DIIS:  cpu time    0.1455: real time    0.1455
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0190: real time    0.0190
    --------------------------------------------
      LOOP:  cpu time    0.4757: real time    0.4777

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1905703E-04  (-0.2662340E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7071273 magnetization 

 Broyden mixing:
  rms(total) = 0.15513E-03    rms(broyden)= 0.15505E-03
  rms(prec ) = 0.18636E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6519
  3.7646  2.4916  1.9526  1.0235  1.0235  1.0488  1.0488  0.8620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.85187122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48846165
  PAW double counting   =       553.00663645     -555.27305650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35777188
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82262725 eV

  energy without entropy =      -14.82262725  energy(sigma->0) =      -14.82262725


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2104
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1457: real time    0.1457
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0194: real time    0.0194
    --------------------------------------------
      LOOP:  cpu time    0.4764: real time    0.4777

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8573486E-05  (-0.1283288E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7071085 magnetization 

 Broyden mixing:
  rms(total) = 0.44007E-04    rms(broyden)= 0.43922E-04
  rms(prec ) = 0.66933E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9129
  5.5414  2.4800  2.1222  2.1222  1.0295  1.0295  1.0592  0.9842  0.8482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.85354090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48861818
  PAW double counting   =       553.01347422     -555.27997074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35619083
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82263583 eV

  energy without entropy =      -14.82263583  energy(sigma->0) =      -14.82263583


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2105
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0367: real time    0.0368
  RMM-DIIS:  cpu time    0.1452: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0198: real time    0.0198
    --------------------------------------------
      LOOP:  cpu time    0.4761: real time    0.4777

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7392663E-05  (-0.8288689E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7070910 magnetization 

 Broyden mixing:
  rms(total) = 0.79516E-04    rms(broyden)= 0.79463E-04
  rms(prec ) = 0.88646E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9358
  6.2873  2.6880  2.4623  1.9086  1.0157  1.0157  1.0754  1.0754  0.8642  0.9657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.85427981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48867935
  PAW double counting   =       553.02199682     -555.28857441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35543941
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82264322 eV

  energy without entropy =      -14.82264322  energy(sigma->0) =      -14.82264322


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2102
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1530: real time    0.1539
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0203: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    0.4843: real time    0.4863

 eigenvalue-minimisations  :    17
 total energy-change (2. order) :-0.2418486E-05  (-0.2239871E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7071022 magnetization 

 Broyden mixing:
  rms(total) = 0.15520E-04    rms(broyden)= 0.15422E-04
  rms(prec ) = 0.22626E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0523
  6.6911  2.7120  2.7120  2.5808  1.9667  1.0207  1.0207  1.0815  1.0154  0.8872
  0.8872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.85161739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48853076
  PAW double counting   =       553.01995491     -555.28649906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35798910
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82264564 eV

  energy without entropy =      -14.82264564  energy(sigma->0) =      -14.82264564


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2106
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1372: real time    0.1372
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    0.4692: real time    0.4708

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.2423681E-05  (-0.7230812E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7071085 magnetization 

 Broyden mixing:
  rms(total) = 0.38235E-04    rms(broyden)= 0.38221E-04
  rms(prec ) = 0.41785E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1002
  7.6237  3.9996  2.5165  2.2442  1.9537  1.0180  1.0180  1.1155  1.0171  0.8415
  0.9272  0.9272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.85090501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48850056
  PAW double counting   =       553.01641011     -555.28290814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35871982
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82264806 eV

  energy without entropy =      -14.82264806  energy(sigma->0) =      -14.82264806


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2107: real time    0.2107
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1129: real time    0.1129
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    0.4455: real time    0.4466

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.3425044E-06  (-0.1246855E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7071063 magnetization 

 Broyden mixing:
  rms(total) = 0.20941E-04    rms(broyden)= 0.20939E-04
  rms(prec ) = 0.23311E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1871
  8.1131  4.4423  2.5884  2.5884  1.8504  1.0221  1.0221  1.4878  1.4878  1.0248
  1.0248  0.8647  0.9156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.85149136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48853277
  PAW double counting   =       553.01766225     -555.28418215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35814416
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82264840 eV

  energy without entropy =      -14.82264840  energy(sigma->0) =      -14.82264840


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2103
    SETDIJ:  cpu time    0.0014: real time    0.0014
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1372: real time    0.1372
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0622: real time    0.0622
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    0.4698: real time    0.4714

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.7347120E-06  (-0.2631921E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7071004 magnetization 

 Broyden mixing:
  rms(total) = 0.11081E-04    rms(broyden)= 0.11052E-04
  rms(prec ) = 0.12153E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1986
  8.5713  4.8935  2.8556  2.5011  2.0315  1.7083  1.0220  1.0220  1.1788  1.1120
  1.1120  1.0275  0.8812  0.8640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.85236686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48858172
  PAW double counting   =       553.01882663     -555.28535714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35730773
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82264914 eV

  energy without entropy =      -14.82264914  energy(sigma->0) =      -14.82264914


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2099
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1138: real time    0.1138
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0216: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    0.4459: real time    0.4478

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1588474E-06  (-0.1310134E-09)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7071004 magnetization 

 Broyden mixing:
  rms(total) = 0.89948E-05    rms(broyden)= 0.89935E-05
  rms(prec ) = 0.98844E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3134
  8.9781  5.5666  3.3931  2.5089  2.4553  1.9971  1.4573  1.4573  1.0229  1.0229
  1.0539  0.9908  0.9908  0.9488  0.8577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.85223758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48857470
  PAW double counting   =       553.01839344     -555.28492205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35743205
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82264930 eV

  energy without entropy =      -14.82264930  energy(sigma->0) =      -14.82264930


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2104
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1123: real time    0.1123
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0219: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    0.4457: real time    0.4476

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.2376855E-06  (-0.1458389E-09)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7071012 magnetization 

 Broyden mixing:
  rms(total) = 0.25823E-05    rms(broyden)= 0.25802E-05
  rms(prec ) = 0.28965E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3375
  9.2216  6.0497  3.7505  2.5192  2.5192  2.1075  1.5459  1.5459  1.0224  1.0224
  1.1691  1.1691  0.8581  0.9971  0.9515  0.9515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.85199592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48856136
  PAW double counting   =       553.01812693     -555.28465172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35766443
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82264953 eV

  energy without entropy =      -14.82264953  energy(sigma->0) =      -14.82264953


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2103
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1084: real time    0.1084
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0226: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time    0.4421: real time    0.4434

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.8497670E-07  (-0.4536460E-10)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7071018 magnetization 

 Broyden mixing:
  rms(total) = 0.56487E-06    rms(broyden)= 0.55735E-06
  rms(prec ) = 0.71314E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3653
  9.3896  6.4531  4.1101  2.4981  2.4981  2.4581  2.0016  1.5152  1.5152  1.0225
  1.0225  1.0758  0.9755  0.9755  0.9670  0.8542  0.8785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.85192381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48855751
  PAW double counting   =       553.01807862     -555.28460186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35773432
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82264962 eV

  energy without entropy =      -14.82264962  energy(sigma->0) =      -14.82264962


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2097: real time    0.2099
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.0958: real time    0.0958
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0230: real time    0.0230
    --------------------------------------------
      LOOP:  cpu time    0.4298: real time    0.4319

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.5376921E-07  ( 0.0000000E+00)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7071018 magnetization 

 Broyden mixing:
  rms(total) = 0.26553E-06    rms(broyden)= 0.26464E-06
  rms(prec ) = 0.35988E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4279
  9.6329  7.0043  4.6980  3.2586  2.5036  2.3990  2.0911  1.5621  1.5621  1.0224
  1.0224  1.1295  1.1295  0.8577  0.9568  0.9568  1.0013  0.9142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.85188702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48855546
  PAW double counting   =       553.01809356     -555.28461659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35776933
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82264967 eV

  energy without entropy =      -14.82264967  energy(sigma->0) =      -14.82264967


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2101
    SETDIJ:  cpu time    0.0014: real time    0.0014
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1051: real time    0.1051
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0236: real time    0.0236
    --------------------------------------------
      LOOP:  cpu time    0.4396: real time    0.4409

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1900344E-07  (-0.1821832E-10)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7071019 magnetization 

 Broyden mixing:
  rms(total) = 0.15998E-05    rms(broyden)= 0.15974E-05
  rms(prec ) = 0.17095E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3045
  9.6379  7.0027  4.7057  3.2507  2.4931  2.4275  2.0904  1.5583  1.5583  1.0224
  1.0224  1.1261  1.1261  0.8576  0.9609  0.9609  1.0018  0.9123  0.0700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.85185044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48855340
  PAW double counting   =       553.01807063     -555.28459328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35780423
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82264969 eV

  energy without entropy =      -14.82264969  energy(sigma->0) =      -14.82264969


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(  21)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2109
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.0968: real time    0.0968
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3462: real time    0.3478

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.3270770E-09  ( 0.0000000E+00)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7071019 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       119.56325928
  -Hartree energ DENC   =      -512.85185161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.48855347
  PAW double counting   =       553.01806551     -555.28458814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.35780316
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82264969 eV

  energy without entropy =      -14.82264969  energy(sigma->0) =      -14.82264969


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.0587       2 -44.0031       3 -81.5636
 
 
 
 E-fermi :  -6.8602     XC(G=0):  -0.0942     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0012      2.00000
      2     -13.0124      2.00000
      3      -9.3354      2.00000
      4      -7.3299      2.00000
      5      -1.0210      0.00000
      6       0.0139      0.00000
      7       0.2430      0.00000
      8       0.3195      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.206  -3.880  -0.001  -0.000  -0.002
 -3.880  -6.745  -0.004   0.000  -0.008
 -0.001  -0.004  -0.322  -0.000   0.004
 -0.000   0.000  -0.000  -0.324   0.000
 -0.002  -0.008   0.004   0.000  -0.317
 total augmentation occupancy for first ion, spin component:           1
  4.065  -0.886   0.322  -0.000   0.633
 -0.886   0.236  -0.073   0.000  -0.134
  0.322  -0.073   0.046  -0.000   0.042
 -0.000   0.000  -0.000   0.037  -0.000
  0.633  -0.134   0.042  -0.000   0.102


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0617
    FORLOC:  cpu time    0.0261: real time    0.0261
    FORNL :  cpu time    0.0508: real time    0.0508
    STRESS:  cpu time    0.1813: real time    0.1813
    FORCOR:  cpu time    0.1673: real time    0.1673
    FORHAR:  cpu time    0.1894: real time    0.1896
    MIXING:  cpu time    0.0258: real time    0.0258
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      94.93003    46.45035   -21.81711    -8.78566     0.00000     0.00000
  Hartree   180.43429   172.34267   160.07501    -1.50984     0.00000     0.00000
  E(xc)     -34.55758   -34.55779   -34.55831    -0.00005     0.00000     0.00000
  Local    -352.43840  -309.50930  -249.86349     7.87190    -0.00000    -0.00000
  n-local   -28.45346   -29.26261   -29.17627    -0.17398     0.00000     0.00000
  augment     6.56822     7.48340     9.01043     0.16878    -0.00000    -0.00000
  Kinetic   132.40555   145.86168   165.43501     2.51339    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.08384    -1.16409    -0.86723     0.08454    -0.00000    -0.00000
  in kB      -0.21706    -0.23314    -0.17368     0.01693    -0.00000    -0.00000
  external pressure =       -0.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.783E+02 0.376E+02 0.157E-07   -.850E+02 -.408E+02 0.897E-18   0.697E+01 0.340E+01 0.783E-08   -.716E-05 -.462E-05 0.832E-08
   -.601E+02 0.622E+02 0.569E-08   0.651E+02 -.673E+02 0.368E-19   -.528E+01 0.552E+01 0.809E-08   0.503E-05 -.667E-05 0.695E-08
   -.111E+02 -.600E+02 0.191E-06   0.200E+02 0.108E+03 -.942E-17   -.885E+01 -.487E+02 0.585E-06   0.210E-05 -.523E-05 0.940E-07
 -----------------------------------------------------------------------------------------------
   0.715E+01 0.398E+02 0.212E-06   -.711E-14 0.142E-13 -.849E-17   -.715E+01 -.398E+02 0.601E-06   -.194E-07 -.165E-04 0.109E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.91352     10.00000         0.244824      0.209168     -0.000000
     10.76305      9.63739     10.00000        -0.285551      0.424764     -0.000000
     10.10580     10.37264     10.00000         0.040727     -0.633932      0.000001
 -----------------------------------------------------------------------------------
    total drift:                                0.000358      0.000488      0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82264969 eV

  energy  without entropy=      -14.82264969  energy(sigma->0) =      -14.82264969
 
 d Force = 0.2168265E-02[-0.890E-02, 0.132E-01]  d Energy = 0.1932553E-02 0.236E-03
 d Force = 0.1937365E+01[ 0.192E+01, 0.195E+01]  d Ewald  = 0.1937051E+01 0.315E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2132: real time    0.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -1.08384      0.08454     -0.00000
      0.08454     -1.16409     -0.00000
     -0.00000     -0.00000     -0.86723
  FORCES: max atom, RMS     0.635239    0.506353
  FORCE total and by dimension    0.877030    0.633932
  Stress total and by dimension    1.815544    1.164094
 Finite differences progress:
  Degree of freedom:   8/  9
  Displacement:        1/  2
  Total:              15/ 18
    WAVPRE:  cpu time    0.1551: real time    0.1552
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0001: real time    0.0001

 real space projection operators:
  total allocation   :        561.73 KBytes
  max/ min on nodes  :         35.70          0.00

    ORTHCH:  cpu time    0.0175: real time    0.0175
     LOOP+:  cpu time   10.7320: real time   10.7723


----------------------------------------- Iteration   17(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2117: real time    0.2118
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1714: real time    0.1714
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0185: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time    0.4655: real time    0.4666

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8616381E-03  (-0.5107045E+00)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7201629 magnetization 

 Broyden mixing:
  rms(total) = 0.54679E-01    rms(broyden)= 0.54169E-01
  rms(prec ) = 0.56588E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -514.15928766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54269541
  PAW double counting   =       553.01805521     -555.28457756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.35896570
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82351133 eV

  energy without entropy =      -14.82351133  energy(sigma->0) =      -14.82351133


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2104
    SETDIJ:  cpu time    0.0015: real time    0.0015
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1465: real time    0.1466
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time    0.4763: real time    0.4778

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1034735E-03  (-0.6729651E-02)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7180211 magnetization 

 Broyden mixing:
  rms(total) = 0.23387E-01    rms(broyden)= 0.23326E-01
  rms(prec ) = 0.24348E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3015
  1.3015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.14445133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.60145488
  PAW double counting   =       558.20989031     -560.49744992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.41162771
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82361480 eV

  energy without entropy =      -14.82361480  energy(sigma->0) =      -14.82361480


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2104: real time    0.2106
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1457: real time    0.1457
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0618: real time    0.0621
    MIXING:  cpu time    0.0174: real time    0.0174
    --------------------------------------------
      LOOP:  cpu time    0.4745: real time    0.4763

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3072566E-03  (-0.3843524E-03)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7163415 magnetization 

 Broyden mixing:
  rms(total) = 0.10935E-01    rms(broyden)= 0.10920E-01
  rms(prec ) = 0.11485E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5108
  1.5108  1.5108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.47886505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62271213
  PAW double counting   =       561.70668740     -564.00513655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.08727444
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82330755 eV

  energy without entropy =      -14.82330755  energy(sigma->0) =      -14.82330755


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2104
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1477: real time    0.1478
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0177: real time    0.0177
    --------------------------------------------
      LOOP:  cpu time    0.4763: real time    0.4776

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8623387E-04  (-0.8382465E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7172431 magnetization 

 Broyden mixing:
  rms(total) = 0.35274E-02    rms(broyden)= 0.35239E-02
  rms(prec ) = 0.37082E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4513
  2.3103  0.9931  1.0507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.36786355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.61739480
  PAW double counting   =       563.48220306     -565.78182187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.19187519
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82339378 eV

  energy without entropy =      -14.82339378  energy(sigma->0) =      -14.82339378


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2108: real time    0.2108
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1467: real time    0.1524
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0590: real time    0.0648
    MIXING:  cpu time    0.0178: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time    0.4738: real time    0.4869

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7715537E-04  (-0.7445780E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7172197 magnetization 

 Broyden mixing:
  rms(total) = 0.13107E-02    rms(broyden)= 0.13092E-02
  rms(prec ) = 0.14620E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6891
  2.3901  2.1380  0.9856  1.2424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.42996657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62132018
  PAW double counting   =       564.44924668     -566.74947121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.13316899
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82347094 eV

  energy without entropy =      -14.82347094  energy(sigma->0) =      -14.82347094


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1986: real time    0.2161
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0365: real time    0.0375
  RMM-DIIS:  cpu time    0.1525: real time    0.1626
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0605: real time    0.0625
    MIXING:  cpu time    0.0171: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    0.4672: real time    0.5035

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4885531E-04  (-0.1351702E-04)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7167404 magnetization 

 Broyden mixing:
  rms(total) = 0.19338E-02    rms(broyden)= 0.19325E-02
  rms(prec ) = 0.20924E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5714
  2.4901  2.4065  1.0114  0.9746  0.9746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.51227404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62575597
  PAW double counting   =       564.84851358     -567.15199396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.05209031
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82351979 eV

  energy without entropy =      -14.82351979  energy(sigma->0) =      -14.82351979


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2011: real time    0.2165
    SETDIJ:  cpu time    0.0009: real time    0.0009
    EDDIAG:  cpu time    0.0366: real time    0.0375
  RMM-DIIS:  cpu time    0.1447: real time    0.1480
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0185: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time    0.4656: real time    0.4863

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2674402E-05  (-0.3034939E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7169630 magnetization 

 Broyden mixing:
  rms(total) = 0.39279E-03    rms(broyden)= 0.39228E-03
  rms(prec ) = 0.49141E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5487
  2.5265  1.9936  1.6232  1.0202  1.0642  1.0642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.46991540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62321789
  PAW double counting   =       564.80856570     -567.11088704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.09307259
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82352247 eV

  energy without entropy =      -14.82352247  energy(sigma->0) =      -14.82352247


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2104
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1452: real time    0.1453
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0189: real time    0.0189
    --------------------------------------------
      LOOP:  cpu time    0.4748: real time    0.4762

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3197643E-04  (-0.1065083E-05)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7170734 magnetization 

 Broyden mixing:
  rms(total) = 0.27841E-03    rms(broyden)= 0.27781E-03
  rms(prec ) = 0.34068E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7500
  3.5883  2.5103  2.0637  1.0519  0.9848  1.0254  1.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.46067335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62252859
  PAW double counting   =       564.77474070     -567.07639653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.10232283
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82355444 eV

  energy without entropy =      -14.82355444  energy(sigma->0) =      -14.82355444


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2103
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0373
  RMM-DIIS:  cpu time    0.1456: real time    0.1458
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0192: real time    0.0192
    --------------------------------------------
      LOOP:  cpu time    0.4766: real time    0.4820

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3190075E-04  (-0.3360983E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7170829 magnetization 

 Broyden mixing:
  rms(total) = 0.27376E-03    rms(broyden)= 0.27372E-03
  rms(prec ) = 0.30519E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8211
  4.0732  2.4768  2.4768  1.0084  1.0861  1.0861  1.1806  1.1806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.46713478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62267787
  PAW double counting   =       564.77631016     -567.07830942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.09569914
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82358634 eV

  energy without entropy =      -14.82358634  energy(sigma->0) =      -14.82358634


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2104: real time    0.2104
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1454: real time    0.1455
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0195: real time    0.0195
    --------------------------------------------
      LOOP:  cpu time    0.4757: real time    0.4771

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1801586E-04  (-0.3367675E-06)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7170274 magnetization 

 Broyden mixing:
  rms(total) = 0.11932E-03    rms(broyden)= 0.11909E-03
  rms(prec ) = 0.13496E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9943
  5.9645  2.5692  2.3039  1.9123  1.0730  1.0730  1.1127  0.9701  0.9701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.48020746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62335287
  PAW double counting   =       564.78572798     -567.08795644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.08309029
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82360436 eV

  energy without entropy =      -14.82360436  energy(sigma->0) =      -14.82360436


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2106
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1537: real time    0.1537
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0198: real time    0.0198
    --------------------------------------------
      LOOP:  cpu time    0.4854: real time    0.4869

 eigenvalue-minimisations  :    17
 total energy-change (2. order) :-0.7081655E-05  (-0.5944408E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7170270 magnetization 

 Broyden mixing:
  rms(total) = 0.81210E-04    rms(broyden)= 0.81185E-04
  rms(prec ) = 0.92750E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1842
  6.8104  3.3356  2.4591  1.9956  1.9956  1.0911  1.0911  1.0266  1.0266  1.0099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.47944435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62326873
  PAW double counting   =       564.78315156     -567.08544370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.08371264
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82361144 eV

  energy without entropy =      -14.82361144  energy(sigma->0) =      -14.82361144


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2102
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0366: real time    0.0366
  RMM-DIIS:  cpu time    0.1372: real time    0.1372
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0203: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    0.4684: real time    0.4696

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.7780249E-05  (-0.3925545E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7170346 magnetization 

 Broyden mixing:
  rms(total) = 0.39618E-04    rms(broyden)= 0.39606E-04
  rms(prec ) = 0.44107E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2062
  7.4896  3.8725  2.4838  2.2842  2.0042  1.0809  1.0809  1.0434  1.0019  1.0019
  0.9249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.47768804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62314483
  PAW double counting   =       564.78014962     -567.08244784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.08534677
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82361922 eV

  energy without entropy =      -14.82361922  energy(sigma->0) =      -14.82361922


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2107
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1452: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    0.4772: real time    0.4786

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1368688E-05  (-0.1384797E-07)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7170460 magnetization 

 Broyden mixing:
  rms(total) = 0.28671E-04    rms(broyden)= 0.28620E-04
  rms(prec ) = 0.31968E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3159
  8.1289  4.4369  2.6607  2.6607  2.1383  1.6302  1.0861  1.0861  1.0670  1.0670
  0.9858  0.8432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.47584814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62303484
  PAW double counting   =       564.77899924     -567.08126254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.08711296
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82362059 eV

  energy without entropy =      -14.82362059  energy(sigma->0) =      -14.82362059


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2104
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1297: real time    0.1297
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    0.4616: real time    0.4628

 eigenvalue-minimisations  :    14
 total energy-change (2. order) :-0.1306061E-05  (-0.2298938E-08)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7170452 magnetization 

 Broyden mixing:
  rms(total) = 0.16513E-04    rms(broyden)= 0.16511E-04
  rms(prec ) = 0.18277E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3252
  8.5079  5.0856  2.9530  2.5041  2.0986  1.9033  1.0809  1.0809  1.0688  1.0688
  1.0132  0.9314  0.9314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.47629628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62305815
  PAW double counting   =       564.78121388     -567.08349064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.08667598
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82362190 eV

  energy without entropy =      -14.82362189  energy(sigma->0) =      -14.82362190


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2103
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1123: real time    0.1124
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    0.4453: real time    0.4469

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.3817987E-06  (-0.9869510E-09)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7170428 magnetization 

 Broyden mixing:
  rms(total) = 0.24778E-05    rms(broyden)= 0.24599E-05
  rms(prec ) = 0.37256E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3747
  8.5649  5.3514  2.9034  2.9034  2.5299  2.1903  1.6423  1.0817  1.0817  1.1367
  1.0307  0.9717  0.9717  0.8854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.47683159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62308808
  PAW double counting   =       564.78261985     -567.08490917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.08615842
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82362228 eV

  energy without entropy =      -14.82362228  energy(sigma->0) =      -14.82362228


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2105
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1127: real time    0.1127
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    0.4452: real time    0.4466

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.4441375E-06  (-0.4411440E-09)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7170419 magnetization 

 Broyden mixing:
  rms(total) = 0.51595E-05    rms(broyden)= 0.51558E-05
  rms(prec ) = 0.56664E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4206
  9.1504  6.0547  3.9680  2.5873  2.4871  2.1410  1.8628  1.0812  1.0812  1.1168
  1.0183  1.0183  0.9294  0.9294  0.8827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.47701848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62309874
  PAW double counting   =       564.78183013     -567.08411809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.08598400
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82362272 eV

  energy without entropy =      -14.82362272  energy(sigma->0) =      -14.82362272


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2100: real time    0.2103
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1087: real time    0.1089
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0220: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time    0.4420: real time    0.4437

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.8185521E-07  (-0.1162377E-09)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7170418 magnetization 

 Broyden mixing:
  rms(total) = 0.44060E-05    rms(broyden)= 0.44055E-05
  rms(prec ) = 0.48211E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4156
  9.2568  6.1430  4.0954  2.6273  2.5865  2.1320  2.1320  1.5432  1.0828  1.0828
  1.1013  1.0269  1.0269  1.0023  0.9049  0.9049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.47693802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62309369
  PAW double counting   =       564.78170332     -567.08399021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.08606055
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82362280 eV

  energy without entropy =      -14.82362280  energy(sigma->0) =      -14.82362280


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2104: real time    0.2105
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1129: real time    0.1135
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0225: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time    0.4464: real time    0.4484

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1063739E-06  (-0.6535750E-10)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7170423 magnetization 

 Broyden mixing:
  rms(total) = 0.53730E-06    rms(broyden)= 0.53149E-06
  rms(prec ) = 0.67276E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4687
  9.5699  6.7987  4.5374  3.1075  2.5097  2.2665  2.2665  1.9698  1.0830  1.0830
  1.0452  1.0452  1.0793  0.9966  0.9226  0.9226  0.7651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.47675574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62308319
  PAW double counting   =       564.78146502     -567.08374834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.08623600
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82362291 eV

  energy without entropy =      -14.82362291  energy(sigma->0) =      -14.82362291


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2104
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0372: real time    0.0372
  RMM-DIIS:  cpu time    0.0959: real time    0.0960
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0229: real time    0.0229
    --------------------------------------------
      LOOP:  cpu time    0.4305: real time    0.4320

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.4226865E-07  ( 0.0000000E+00)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7170423 magnetization 

 Broyden mixing:
  rms(total) = 0.21811E-06    rms(broyden)= 0.21734E-06
  rms(prec ) = 0.31152E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4835
  9.7159  7.0482  4.7399  3.4595  2.5319  2.5319  2.1288  2.0311  1.4370  1.0830
  1.0830  1.0401  1.0401  1.0339  1.0339  0.9469  0.9469  0.8716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.47673934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62308249
  PAW double counting   =       564.78154246     -567.08382526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.08625227
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82362295 eV

  energy without entropy =      -14.82362295  energy(sigma->0) =      -14.82362295


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2096: real time    0.2097
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0366: real time    0.0366
  RMM-DIIS:  cpu time    0.0959: real time    0.0959
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0235: real time    0.0235
    --------------------------------------------
      LOOP:  cpu time    0.4297: real time    0.4314

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.1712004E-07  ( 0.0000000E+00)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7170423 magnetization 

 Broyden mixing:
  rms(total) = 0.30143E-06    rms(broyden)= 0.30137E-06
  rms(prec ) = 0.35055E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5527
  9.8086  7.3453  5.2566  3.9834  2.8615  2.5048  2.3088  2.3088  2.0242  1.0830
  1.0830  1.0431  1.0431  1.0725  0.9719  0.9719  1.0020  0.9503  0.8787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.47671489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62308118
  PAW double counting   =       564.78158304     -567.08386531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.08627596
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82362297 eV

  energy without entropy =      -14.82362297  energy(sigma->0) =      -14.82362297


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(  21)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2106
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1002: real time    0.1002
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3495: real time    0.3512

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.7456094E-08  (-0.1283595E-10)
 number of electron       8.0000003 magnetization 
 augmentation part        0.7170423 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       122.81685401
  -Hartree energ DENC   =      -515.47671144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.62308104
  PAW double counting   =       564.78159823     -567.08388026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.08627951
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82362298 eV

  energy without entropy =      -14.82362298  energy(sigma->0) =      -14.82362298


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.2259       2 -44.2886       3 -81.5614
 
 
 
 E-fermi :  -6.8983     XC(G=0):  -0.0941     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1469      2.00000
      2     -13.3064      2.00000
      3      -9.2318      2.00000
      4      -7.3580      2.00000
      5      -0.9506      0.00000
      6       0.0157      0.00000
      7       0.2522      0.00000
      8       0.3200      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.207  -3.882  -0.001   0.000  -0.002
 -3.882  -6.748  -0.004   0.000  -0.008
 -0.001  -0.004  -0.321   0.000   0.004
  0.000   0.000   0.000  -0.323  -0.000
 -0.002  -0.008   0.004  -0.000  -0.315
 total augmentation occupancy for first ion, spin component:           1
  4.133  -0.897   0.321   0.000   0.676
 -0.897   0.240  -0.073  -0.000  -0.141
  0.321  -0.073   0.048  -0.000   0.044
  0.000  -0.000  -0.000   0.039   0.000
  0.676  -0.141   0.044   0.000   0.114


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0620
    FORLOC:  cpu time    0.0260: real time    0.0260
    FORNL :  cpu time    0.0503: real time    0.0503
    STRESS:  cpu time    0.1808: real time    0.1808
    FORCOR:  cpu time    0.1676: real time    0.1676
    FORHAR:  cpu time    0.1895: real time    0.1895
    MIXING:  cpu time    0.0257: real time    0.0259
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald     100.62763    44.00550   -21.81631   -10.87206     0.00000     0.00000
  Hartree   181.97388   172.48443   161.01846    -1.76913    -0.00000    -0.00000
  E(xc)     -34.69226   -34.69245   -34.69287    -0.00003    -0.00000    -0.00000
  Local    -357.96407  -307.79850  -251.00779     9.51267    -0.00000    -0.00000
  n-local   -28.96498   -29.66202   -29.42604    -0.10677    -0.00000    -0.00000
  augment     6.56522     7.61626     9.07601     0.20049     0.00000     0.00000
  Kinetic   132.11170   147.61380   165.95555     2.90818     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.31538    -0.40548    -0.86547    -0.12664     0.00000     0.00000
  in kB      -0.06316    -0.08121    -0.17333    -0.02536     0.00000     0.00000
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.808E+02 0.362E+02 -.121E-07   -.884E+02 -.397E+02 0.492E-18   0.743E+01 0.335E+01 -.726E-08   -.319E-05 -.181E-05 -.220E-08
   -.631E+02 0.628E+02 -.250E-07   0.692E+02 -.690E+02 0.173E-17   -.586E+01 0.586E+01 -.794E-08   0.222E-05 -.290E-05 -.155E-08
   -.106E+02 -.598E+02 0.383E-06   0.192E+02 0.109E+03 -.107E-16   -.873E+01 -.484E+02 -.969E-06   -.262E-05 -.429E-05 0.757E-07
 -----------------------------------------------------------------------------------------------
   0.716E+01 0.392E+02 0.346E-06   0.000E+00 0.142E-13 -.849E-17   -.716E+01 -.392E+02 -.984E-06   -.359E-05 -.900E-05 0.720E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.91352     10.00000        -0.210463     -0.175303      0.000000
     10.76305      9.63739     10.00000         0.288875     -0.404002      0.000000
     10.10580     10.34264     10.00000        -0.078412      0.579305     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000084      0.000101     -0.000001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82362298 eV

  energy  without entropy=      -14.82362298  energy(sigma->0) =      -14.82362298
 
 d Force = 0.8194010E-03[-0.174E-01, 0.190E-01]  d Energy = 0.9732843E-03-0.154E-03
 d Force =-0.3252888E+01[-0.326E+01,-0.324E+01]  d Ewald  =-0.3253595E+01 0.706E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2133: real time    0.2134


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.31538     -0.12664      0.00000
     -0.12664     -0.40548      0.00000
      0.00000      0.00000     -0.86547
  FORCES: max atom, RMS     0.584588    0.470260
  FORCE total and by dimension    0.814515    0.579305
  Stress total and by dimension    1.022250    0.865472
 Finite differences progress:
  Degree of freedom:   8/  9
  Displacement:        2/  2
  Total:              16/ 18
    WAVPRE:  cpu time    0.1548: real time    0.1550
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0002: real time    0.0002

 real space projection operators:
  total allocation   :        561.23 KBytes
  max/ min on nodes  :         35.63          0.00

    ORTHCH:  cpu time    0.0174: real time    0.0174
     LOOP+:  cpu time   10.6996: real time   10.8047


----------------------------------------- Iteration   18(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2107: real time    0.2111
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1718: real time    0.1719
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0185: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time    0.4652: real time    0.4685

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2636598E-02  (-0.2585539E+00)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7094740 magnetization 

 Broyden mixing:
  rms(total) = 0.35483E-01    rms(broyden)= 0.34783E-01
  rms(prec ) = 0.36308E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.79556839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.59451714
  PAW double counting   =       564.78160101     -567.08388304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.09101593
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82625957 eV

  energy without entropy =      -14.82625957  energy(sigma->0) =      -14.82625957


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2104
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1468: real time    0.1468
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0189: real time    0.0189
    --------------------------------------------
      LOOP:  cpu time    0.4769: real time    0.4782

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1098157E-02  (-0.4011785E-02)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7120052 magnetization 

 Broyden mixing:
  rms(total) = 0.14176E-01    rms(broyden)= 0.14119E-01
  rms(prec ) = 0.14839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0913
  1.0913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.20779588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.56017652
  PAW double counting   =       562.28970986     -564.58141117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65612669
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82735772 eV

  energy without entropy =      -14.82735772  energy(sigma->0) =      -14.82735772


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2107: real time    0.2108
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1469: real time    0.1470
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0622
    MIXING:  cpu time    0.0171: real time    0.0174
    --------------------------------------------
      LOOP:  cpu time    0.4762: real time    0.4778

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1984518E-04  (-0.1079537E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7123607 magnetization 

 Broyden mixing:
  rms(total) = 0.80421E-02    rms(broyden)= 0.80354E-02
  rms(prec ) = 0.84952E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6640
  1.1223  2.2057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15466279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55601452
  PAW double counting   =       560.84061276     -563.12878076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.70861126
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82733788 eV

  energy without entropy =      -14.82733788  energy(sigma->0) =      -14.82733788


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2104: real time    0.2104
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1457: real time    0.1457
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0176: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time    0.4745: real time    0.4756

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2180310E-03  (-0.7432983E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7117056 magnetization 

 Broyden mixing:
  rms(total) = 0.21660E-02    rms(broyden)= 0.21603E-02
  rms(prec ) = 0.23483E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3501
  2.2972  1.0196  0.7335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.21312871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55818492
  PAW double counting   =       559.22301637     -561.51072581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65299232
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82755591 eV

  energy without entropy =      -14.82755591  energy(sigma->0) =      -14.82755591


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2105
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1469: real time    0.1471
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0178: real time    0.0178
    --------------------------------------------
      LOOP:  cpu time    0.4768: real time    0.4780

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1034012E-04  (-0.2131141E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7118035 magnetization 

 Broyden mixing:
  rms(total) = 0.12792E-02    rms(broyden)= 0.12784E-02
  rms(prec ) = 0.14255E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7727
  2.5720  2.5720  1.0776  0.8690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.17791972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55615736
  PAW double counting   =       559.02757155     -561.31409759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.68736750
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82756625 eV

  energy without entropy =      -14.82756625  energy(sigma->0) =      -14.82756625


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2104: real time    0.2104
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1453: real time    0.1456
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0182: real time    0.0182
    --------------------------------------------
      LOOP:  cpu time    0.4747: real time    0.4762

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4950379E-04  (-0.1613204E-04)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7123206 magnetization 

 Broyden mixing:
  rms(total) = 0.21574E-02    rms(broyden)= 0.21562E-02
  rms(prec ) = 0.23324E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5284
  2.5057  2.1154  1.0179  1.0015  1.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.10680061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55233560
  PAW double counting   =       558.70351161     -560.98753097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.75722102
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82761575 eV

  energy without entropy =      -14.82761575  energy(sigma->0) =      -14.82761575


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2107
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1451: real time    0.1455
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0185: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time    0.4755: real time    0.4772

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8675083E-05  (-0.3273296E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7120846 magnetization 

 Broyden mixing:
  rms(total) = 0.55343E-03    rms(broyden)= 0.55303E-03
  rms(prec ) = 0.64522E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4446
  2.5788  2.2314  1.0029  1.0029  1.0038  0.8480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.14809292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55465781
  PAW double counting   =       558.75117270     -561.03618438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71724994
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82760708 eV

  energy without entropy =      -14.82760708  energy(sigma->0) =      -14.82760708


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2103
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1458: real time    0.1458
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0189: real time    0.0189
    --------------------------------------------
      LOOP:  cpu time    0.4757: real time    0.4772

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1188096E-04  (-0.3732399E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7120240 magnetization 

 Broyden mixing:
  rms(total) = 0.25229E-03    rms(broyden)= 0.25201E-03
  rms(prec ) = 0.33521E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6316
  2.5883  2.5883  2.1695  1.0617  1.0617  1.0521  0.8995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15402008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55503158
  PAW double counting   =       558.76038916     -561.04552196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71158731
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82761896 eV

  energy without entropy =      -14.82761896  energy(sigma->0) =      -14.82761896


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2101: real time    0.2103
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1449: real time    0.1453
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0189: real time    0.0189
    --------------------------------------------
      LOOP:  cpu time    0.4753: real time    0.4771

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3185375E-04  (-0.5134482E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119905 magnetization 

 Broyden mixing:
  rms(total) = 0.99791E-04    rms(broyden)= 0.99554E-04
  rms(prec ) = 0.13570E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7763
  4.6301  2.5115  2.0757  1.0327  1.0327  0.9687  0.9687  0.9904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15279914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55504161
  PAW double counting   =       558.78366555     -561.06892044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71272804
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82765081 eV

  energy without entropy =      -14.82765081  energy(sigma->0) =      -14.82765081


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2105
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0372: real time    0.0372
  RMM-DIIS:  cpu time    0.1528: real time    0.1528
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0195: real time    0.0195
    --------------------------------------------
      LOOP:  cpu time    0.4840: real time    0.4851

 eigenvalue-minimisations  :    17
 total energy-change (2. order) :-0.9064044E-05  (-0.2417603E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119474 magnetization 

 Broyden mixing:
  rms(total) = 0.18456E-03    rms(broyden)= 0.18442E-03
  rms(prec ) = 0.20765E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7539
  4.7963  2.5825  2.1108  1.0751  1.0751  1.1671  1.1671  1.0329  0.7780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15681078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55529950
  PAW double counting   =       558.78888861     -561.07424493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.70888192
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82765988 eV

  energy without entropy =      -14.82765988  energy(sigma->0) =      -14.82765988


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2104: real time    0.2104
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0370: real time    0.0372
  RMM-DIIS:  cpu time    0.1458: real time    0.1458
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0622
    MIXING:  cpu time    0.0198: real time    0.0198
    --------------------------------------------
      LOOP:  cpu time    0.4775: real time    0.4790

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1007839E-04  (-0.8388869E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119726 magnetization 

 Broyden mixing:
  rms(total) = 0.25476E-04    rms(broyden)= 0.25326E-04
  rms(prec ) = 0.41224E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9376
  6.2177  2.8619  2.4451  1.9528  1.0375  1.0375  1.0049  1.0049  1.0043  0.8092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15050954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55494323
  PAW double counting   =       558.78419247     -561.06946635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71491941
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82766996 eV

  energy without entropy =      -14.82766996  energy(sigma->0) =      -14.82766996


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2103
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1456: real time    0.1456
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    0.4771: real time    0.4782

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4045557E-05  (-0.3398593E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119856 magnetization 

 Broyden mixing:
  rms(total) = 0.56268E-04    rms(broyden)= 0.56214E-04
  rms(prec ) = 0.63545E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0598
  6.8189  3.0037  2.5096  2.5096  1.8487  1.0387  1.0387  1.0413  1.0016  1.0016
  0.8459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.14862295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55484368
  PAW double counting   =       558.78018770     -561.06543114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71674094
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767400 eV

  energy without entropy =      -14.82767400  energy(sigma->0) =      -14.82767400


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2107
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0370
  RMM-DIIS:  cpu time    0.1296: real time    0.1296
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    0.4620: real time    0.4634

 eigenvalue-minimisations  :    14
 total energy-change (2. order) :-0.3457638E-05  (-0.7471876E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119809 magnetization 

 Broyden mixing:
  rms(total) = 0.22408E-04    rms(broyden)= 0.22390E-04
  rms(prec ) = 0.26077E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0970
  7.7268  3.9248  2.5283  2.2604  1.6733  1.0350  1.0350  1.2087  1.0416  0.9472
  0.9472  0.8358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.14990197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55492765
  PAW double counting   =       558.78270968     -561.06796622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71553624
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767746 eV

  energy without entropy =      -14.82767746  energy(sigma->0) =      -14.82767746


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2103
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0370
  RMM-DIIS:  cpu time    0.1199: real time    0.1199
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    0.4521: real time    0.4535

 eigenvalue-minimisations  :    13
 total energy-change (2. order) :-0.6266256E-06  (-0.2040577E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119790 magnetization 

 Broyden mixing:
  rms(total) = 0.12148E-04    rms(broyden)= 0.12142E-04
  rms(prec ) = 0.14991E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2934
  8.4042  4.6369  2.7717  2.7717  2.4523  1.7399  1.0372  1.0372  1.1448  1.0589
  0.8454  0.9569  0.9569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15004578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55493629
  PAW double counting   =       558.78201569     -561.06727279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71540115
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767809 eV

  energy without entropy =      -14.82767809  energy(sigma->0) =      -14.82767809


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2106
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1194: real time    0.1194
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0623: real time    0.0623
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    0.4526: real time    0.4541

 eigenvalue-minimisations  :    13
 total energy-change (2. order) :-0.1275771E-05  (-0.2158867E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119757 magnetization 

 Broyden mixing:
  rms(total) = 0.88602E-05    rms(broyden)= 0.88458E-05
  rms(prec ) = 0.98894E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2414
  8.7449  5.1621  3.1498  2.5209  2.1095  1.6604  1.0364  1.0364  1.2670  1.0366
  0.9574  0.9574  0.8704  0.8704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15054449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55496128
  PAW double counting   =       558.78214146     -561.06740447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71492278
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767936 eV

  energy without entropy =      -14.82767936  energy(sigma->0) =      -14.82767936


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2103
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1133: real time    0.1133
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    0.4461: real time    0.4473

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.8615478E-07  (-0.2726743E-09)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119751 magnetization 

 Broyden mixing:
  rms(total) = 0.99811E-05    rms(broyden)= 0.99795E-05
  rms(prec ) = 0.11013E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2469
  8.8296  5.3998  2.8223  2.5042  2.1016  2.1016  1.9951  1.0380  1.0380  1.0259
  1.0259  0.8446  0.9096  1.0332  1.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15059710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55496560
  PAW double counting   =       558.78201446     -561.06727660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71487543
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767945 eV

  energy without entropy =      -14.82767945  energy(sigma->0) =      -14.82767945


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2107
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1137: real time    0.1137
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0222: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    0.4474: real time    0.4491

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.2718995E-06  (-0.2552323E-09)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119765 magnetization 

 Broyden mixing:
  rms(total) = 0.22137E-05    rms(broyden)= 0.22055E-05
  rms(prec ) = 0.25970E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3235
  9.2192  5.9857  3.5953  2.7495  2.5567  1.9304  1.9304  1.0378  1.0378  1.1591
  1.1591  0.8427  1.0588  1.0472  0.9329  0.9329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15016990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55494214
  PAW double counting   =       558.78147928     -561.06673498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71528591
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767972 eV

  energy without entropy =      -14.82767972  energy(sigma->0) =      -14.82767972


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2104
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1088: real time    0.1088
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0226: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time    0.4423: real time    0.4435

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.1624639E-06  (-0.9950440E-10)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119769 magnetization 

 Broyden mixing:
  rms(total) = 0.30460E-05    rms(broyden)= 0.30436E-05
  rms(prec ) = 0.33225E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3478
  9.4977  6.5009  4.1658  2.7508  2.5098  1.9972  1.7492  1.7492  1.0380  1.0380
  1.0848  1.0848  1.0107  1.0107  1.0000  0.8624  0.8624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15011754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55493900
  PAW double counting   =       558.78145659     -561.06671209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71533548
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767988 eV

  energy without entropy =      -14.82767988  energy(sigma->0) =      -14.82767988


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2105
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1050: real time    0.1050
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0622: real time    0.0622
    MIXING:  cpu time    0.0230: real time    0.0230
    --------------------------------------------
      LOOP:  cpu time    0.4396: real time    0.4411

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.6103977E-07  (-0.2444445E-10)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119768 magnetization 

 Broyden mixing:
  rms(total) = 0.13312E-05    rms(broyden)= 0.13311E-05
  rms(prec ) = 0.14762E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3014
  9.5654  6.6107  4.2074  2.5462  2.4650  2.1037  1.9244  1.9244  1.0377  1.0377
  1.2103  1.2103  1.0237  0.9774  0.8507  0.9075  0.9114  0.9114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15020439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55494392
  PAW double counting   =       558.78165952     -561.06691696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71525167
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767994 eV

  energy without entropy =      -14.82767994  energy(sigma->0) =      -14.82767994


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2103: real time    0.2104
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1048: real time    0.1048
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0236: real time    0.0236
    --------------------------------------------
      LOOP:  cpu time    0.4394: real time    0.4408

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.3578833E-07  (-0.2059153E-10)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119765 magnetization 

 Broyden mixing:
  rms(total) = 0.10299E-05    rms(broyden)= 0.10245E-05
  rms(prec ) = 0.11133E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3103
  9.6222  6.9201  4.1972  3.3971  2.5605  2.3119  1.7812  1.7439  1.7439  1.0377
  1.0377  1.2575  1.0138  1.0138  1.0131  0.9788  0.8400  0.8849  0.5411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15028122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55494837
  PAW double counting   =       558.78180126     -561.06706032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71517771
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767998 eV

  energy without entropy =      -14.82767998  energy(sigma->0) =      -14.82767998


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  21)  ---------------------------------------


    POTLOK:  cpu time    0.2099: real time    0.2101
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.0959: real time    0.0959
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0240: real time    0.0240
    --------------------------------------------
      LOOP:  cpu time    0.4309: real time    0.4329

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.1779011E-07  ( 0.0000000E+00)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119765 magnetization 

 Broyden mixing:
  rms(total) = 0.74620E-06    rms(broyden)= 0.74595E-06
  rms(prec ) = 0.80751E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3305
  9.7655  7.2181  4.8138  3.5040  2.4821  2.4821  1.9097  1.8564  1.8564  1.0376
  1.0376  1.0821  1.0821  1.0693  0.9933  0.9933  0.8526  0.8526  0.8603  0.8603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15026643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55494759
  PAW double counting   =       558.78176885     -561.06702753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71519211
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768000 eV

  energy without entropy =      -14.82768000  energy(sigma->0) =      -14.82768000


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(  22)  ---------------------------------------


    POTLOK:  cpu time    0.2104: real time    0.2105
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0372: real time    0.0372
  RMM-DIIS:  cpu time    0.0959: real time    0.0959
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3457: real time    0.3469

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.4854030E-08  ( 0.0000000E+00)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119765 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15023953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55494607
  PAW double counting   =       558.78170697     -561.06696502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71521814
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82768000 eV

  energy without entropy =      -14.82768000  energy(sigma->0) =      -14.82768000


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.1359       2 -44.1363       3 -81.5618
 
 
 
 E-fermi :  -6.8783     XC(G=0):  -0.0941     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0732      2.00000
      2     -13.1564      2.00000
      3      -9.2843      2.00000
      4      -7.3437      2.00000
      5      -0.9855      0.00000
      6       0.0148      0.00000
      7       0.2479      0.00000
      8       0.3187      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.206  -3.880  -0.001  -0.000  -0.002
 -3.880  -6.745  -0.004  -0.000  -0.008
 -0.001  -0.004  -0.322   0.000   0.004
 -0.000  -0.000   0.000  -0.324   0.000
 -0.002  -0.008   0.004   0.000  -0.316
 total augmentation occupancy for first ion, spin component:           1
  4.100  -0.892   0.321   0.011   0.654
 -0.892   0.238  -0.073  -0.002  -0.138
  0.321  -0.073   0.047   0.000   0.043
  0.011  -0.002   0.000   0.038   0.001
  0.654  -0.138   0.043   0.001   0.108


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.0261: real time    0.0262
    FORNL :  cpu time    0.0502: real time    0.0502
    STRESS:  cpu time    0.1802: real time    0.1808
    FORCOR:  cpu time    0.1676: real time    0.1676
    FORHAR:  cpu time    0.1896: real time    0.1896
    MIXING:  cpu time    0.0261: real time    0.0261
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      97.71402    45.22713   -21.77476    -9.80518     1.62599     0.29433
  Hartree   181.19367   172.40703   160.54952    -1.63804     0.28752     0.05205
  E(xc)     -34.62405   -34.62425   -34.62472    -0.00004     0.00001     0.00000
  Local    -355.15495  -308.64879  -250.46637     8.67920    -1.40975    -0.25519
  n-local   -28.70340   -29.46078   -29.29763    -0.14138    -0.00467    -0.00062
  augment     6.56757     7.54914     9.04194     0.18397    -0.03643    -0.00660
  Kinetic   132.26113   146.73516   165.67856     2.70908    -0.46063    -0.08339
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.71852    -0.78786    -0.86594    -0.01239     0.00205     0.00058
  in kB      -0.14390    -0.15779    -0.17342    -0.00248     0.00041     0.00012
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.795E+02 0.369E+02 0.128E+01   -.867E+02 -.403E+02 -.140E+01   0.720E+01 0.337E+01 0.117E+00   0.894E-06 0.744E-06 -.148E-06
   -.615E+02 0.625E+02 0.128E+01   0.671E+02 -.681E+02 -.140E+01   -.556E+01 0.568E+01 0.117E+00   -.434E-06 0.117E-05 -.139E-06
   -.108E+02 -.599E+02 -.154E+01   0.196E+02 0.108E+03 0.279E+01   -.879E+01 -.486E+02 -.125E+01   0.481E-05 0.711E-05 -.253E-05
 -----------------------------------------------------------------------------------------------
   0.715E+01 0.395E+02 0.102E+01   -.711E-14 0.000E+00 0.000E+00   -.715E+01 -.395E+02 -.102E+01   0.527E-05 0.903E-05 -.282E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.91352     10.00000         0.024840      0.018171      0.000724
     10.76305      9.63739     10.00000        -0.016118      0.024945      0.000722
     10.10580     10.35764     10.01500        -0.008723     -0.043115     -0.001446
 -----------------------------------------------------------------------------------
    total drift:                                0.000220      0.000126     -0.000384


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82768000 eV

  energy  without entropy=      -14.82768000  energy(sigma->0) =      -14.82768000
 
 d Force = 0.4010575E-02[-0.668E-03, 0.869E-02]  d Energy = 0.4057025E-02-0.465E-04
 d Force = 0.1650096E+01[ 0.167E+01, 0.163E+01]  d Ewald  = 0.1650479E+01-0.384E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2131: real time    0.2131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.71852     -0.01239      0.00058
     -0.01239     -0.78786      0.00205
      0.00058      0.00205     -0.86594
  FORCES: max atom, RMS     0.044013    0.035437
  FORCE total and by dimension    0.061379    0.043115
  Stress total and by dimension    1.373737    0.865943
 Finite differences progress:
  Degree of freedom:   9/  9
  Displacement:        1/  2
  Total:              17/ 18
    WAVPRE:  cpu time    0.1533: real time    0.1534
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0012: real time    0.0012

 real space projection operators:
  total allocation   :        561.23 KBytes
  max/ min on nodes  :         35.63          0.00

    ORTHCH:  cpu time    0.0174: real time    0.0174
     LOOP+:  cpu time   11.1588: real time   11.1964


----------------------------------------- Iteration   19(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2111: real time    0.2115
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1718: real time    0.1720
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0186: real time    0.0186
    --------------------------------------------
      LOOP:  cpu time    0.4653: real time    0.4667

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.4926094E-02  (-0.5273168E+00)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7109628 magnetization 

 Broyden mixing:
  rms(total) = 0.37164E-01    rms(broyden)= 0.35314E-01
  rms(prec ) = 0.36375E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.13024927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55385143
  PAW double counting   =       558.78163352     -561.06689069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.72918854
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82275390 eV

  energy without entropy =      -14.82275390  energy(sigma->0) =      -14.82275390


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2104: real time    0.2105
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1466: real time    0.1467
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0186: real time    0.0186
    --------------------------------------------
      LOOP:  cpu time    0.4774: real time    0.4788

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4736297E-02  (-0.6876367E-02)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7125066 magnetization 

 Broyden mixing:
  rms(total) = 0.17511E-01    rms(broyden)= 0.17418E-01
  rms(prec ) = 0.18484E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0317
  1.0317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -513.99920094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.54700554
  PAW double counting   =       558.80837520     -561.09178954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.85997011
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82749020 eV

  energy without entropy =      -14.82749020  energy(sigma->0) =      -14.82749020


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2093: real time    0.2097
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1471: real time    0.1471
    ORTHCH:  cpu time    0.0005: real time    0.0005
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0167: real time    0.0177
    --------------------------------------------
      LOOP:  cpu time    0.4740: real time    0.4772

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.3413351E-03  (-0.1375574E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7123252 magnetization 

 Broyden mixing:
  rms(total) = 0.10177E-01    rms(broyden)= 0.10172E-01
  rms(prec ) = 0.10876E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6714
  1.0505  2.2923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.09899747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55257257
  PAW double counting   =       558.92345067     -561.20891776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.76334651
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82714886 eV

  energy without entropy =      -14.82714886  energy(sigma->0) =      -14.82714886


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2107
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1467: real time    0.1468
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0177: real time    0.0177
    --------------------------------------------
      LOOP:  cpu time    0.4765: real time    0.4778

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2621912E-03  (-0.1332883E-03)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7116457 magnetization 

 Broyden mixing:
  rms(total) = 0.28222E-02    rms(broyden)= 0.28182E-02
  rms(prec ) = 0.31257E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2713
  2.2608  1.0130  0.5400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.21613182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55893299
  PAW double counting   =       558.94545993     -561.23247474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.65128706
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82741106 eV

  energy without entropy =      -14.82741106  energy(sigma->0) =      -14.82741106


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2102: real time    0.2105
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1478: real time    0.1479
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0179: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time    0.4766: real time    0.4783

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.9412021E-05  (-0.2434655E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7117326 magnetization 

 Broyden mixing:
  rms(total) = 0.18696E-02    rms(broyden)= 0.18695E-02
  rms(prec ) = 0.21420E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4725
  2.2962  1.0477  1.2731  1.2731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.18056740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55687388
  PAW double counting   =       558.87750321     -561.16365033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.68566946
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82742047 eV

  energy without entropy =      -14.82742047  energy(sigma->0) =      -14.82742047


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2105
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0373: real time    0.0373
  RMM-DIIS:  cpu time    0.1452: real time    0.1455
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0182: real time    0.0182
    --------------------------------------------
      LOOP:  cpu time    0.4754: real time    0.4773

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5170839E-04  (-0.7375540E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7120787 magnetization 

 Broyden mixing:
  rms(total) = 0.80408E-03    rms(broyden)= 0.80270E-03
  rms(prec ) = 0.10454E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4859
  2.3796  0.9511  1.1008  1.4990  1.4990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.13030798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55399194
  PAW double counting   =       558.76665522     -561.05155843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.73434256
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82747218 eV

  energy without entropy =      -14.82747218  energy(sigma->0) =      -14.82747218


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2107: real time    0.2108
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1452: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0184: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time    0.4750: real time    0.4761

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2415899E-04  (-0.2282250E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7118882 magnetization 

 Broyden mixing:
  rms(total) = 0.75981E-03    rms(broyden)= 0.75958E-03
  rms(prec ) = 0.95530E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5354
  2.6640  2.3484  1.1275  1.1275  0.9726  0.9726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.16663884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55603013
  PAW double counting   =       558.82208054     -561.10777647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.69928134
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82749633 eV

  energy without entropy =      -14.82749633  energy(sigma->0) =      -14.82749633


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2163: real time    0.2174
    SETDIJ:  cpu time    0.0030: real time    0.0030
    EDDIAG:  cpu time    0.0419: real time    0.0419
  RMM-DIIS:  cpu time    0.1459: real time    0.1461
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0626: real time    0.0626
    MIXING:  cpu time    0.0193: real time    0.0193
    --------------------------------------------
      LOOP:  cpu time    0.4902: real time    0.4926

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4984529E-04  (-0.1500015E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119948 magnetization 

 Broyden mixing:
  rms(total) = 0.30925E-03    rms(broyden)= 0.30900E-03
  rms(prec ) = 0.44869E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7451
  3.3733  2.4154  2.0090  1.1755  1.1755  1.0719  0.9952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.14598958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55480523
  PAW double counting   =       558.77098288     -561.05611977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71931459
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82754618 eV

  energy without entropy =      -14.82754618  energy(sigma->0) =      -14.82754618


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2109: real time    0.2112
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0370: real time    0.0370
  RMM-DIIS:  cpu time    0.1466: real time    0.1466
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0190: real time    0.0190
    --------------------------------------------
      LOOP:  cpu time    0.4777: real time    0.4799

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7331983E-04  (-0.1442505E-05)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7120545 magnetization 

 Broyden mixing:
  rms(total) = 0.51440E-03    rms(broyden)= 0.51428E-03
  rms(prec ) = 0.56449E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8693
  5.2172  2.5096  2.0720  1.1009  1.1009  1.0058  1.0058  0.9424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.13909548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55435324
  PAW double counting   =       558.76056527     -561.04552411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.72600806
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82761950 eV

  energy without entropy =      -14.82761950  energy(sigma->0) =      -14.82761950


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2115: real time    0.2116
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1455: real time    0.1457
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0194: real time    0.0194
    --------------------------------------------
      LOOP:  cpu time    0.4780: real time    0.4796

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1927389E-04  (-0.9372821E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119516 magnetization 

 Broyden mixing:
  rms(total) = 0.23747E-03    rms(broyden)= 0.23714E-03
  rms(prec ) = 0.27070E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9478
  5.6658  2.6113  1.9959  1.9959  1.1005  1.1005  1.0874  0.9867  0.9867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15779131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55539889
  PAW double counting   =       558.79292351     -561.07830920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.70795031
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82763877 eV

  energy without entropy =      -14.82763877  energy(sigma->0) =      -14.82763877


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2132: real time    0.2132
    SETDIJ:  cpu time    0.0015: real time    0.0015
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1477: real time    0.1477
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    0.4821: real time    0.4834

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2404346E-04  (-0.2939589E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119704 magnetization 

 Broyden mixing:
  rms(total) = 0.11656E-03    rms(broyden)= 0.11655E-03
  rms(prec ) = 0.13149E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1324
  6.9509  3.7773  2.4941  1.8656  1.0969  1.0969  0.9696  0.9696  1.0513  1.0513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15109111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55500419
  PAW double counting   =       558.78264483     -561.06792159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71438878
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82766282 eV

  energy without entropy =      -14.82766282  energy(sigma->0) =      -14.82766282


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2108: real time    0.2109
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1453: real time    0.1455
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0623: real time    0.0623
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    0.4782: real time    0.4801

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8290621E-05  (-0.1217099E-06)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119881 magnetization 

 Broyden mixing:
  rms(total) = 0.10827E-03    rms(broyden)= 0.10823E-03
  rms(prec ) = 0.11778E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3599
  8.1786  4.3365  2.9299  2.5644  1.6203  1.0807  1.0807  1.1299  1.1058  0.9874
  0.9445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.14856545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55485670
  PAW double counting   =       558.77885204     -561.06407694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71682711
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767111 eV

  energy without entropy =      -14.82767111  energy(sigma->0) =      -14.82767111


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2112: real time    0.2113
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0371: real time    0.0371
  RMM-DIIS:  cpu time    0.1497: real time    0.1497
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    0.4830: real time    0.4851

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5557535E-05  (-0.5721408E-07)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119688 magnetization 

 Broyden mixing:
  rms(total) = 0.72020E-04    rms(broyden)= 0.71977E-04
  rms(prec ) = 0.77187E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2824
  8.3513  4.4905  3.0539  2.4819  1.6327  1.0835  1.0835  1.1622  1.1622  0.9336
  0.9770  0.9770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15204257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55504528
  PAW double counting   =       558.78399801     -561.06928366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71348336
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767667 eV

  energy without entropy =      -14.82767667  energy(sigma->0) =      -14.82767667


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2091: real time    0.2099
    SETDIJ:  cpu time    0.0010: real time    0.0010
    EDDIAG:  cpu time    0.0372: real time    0.0373
  RMM-DIIS:  cpu time    0.1213: real time    0.1213
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0624: real time    0.0624
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    0.4551: real time    0.4572

 eigenvalue-minimisations  :    13
 total energy-change (2. order) :-0.1100672E-05  (-0.3618929E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119698 magnetization 

 Broyden mixing:
  rms(total) = 0.47913E-04    rms(broyden)= 0.47911E-04
  rms(prec ) = 0.51667E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4078
  8.8370  5.4048  3.1600  2.5744  2.5744  1.0770  1.0770  1.3643  1.3643  1.0687
  1.0184  0.9251  0.8567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15119103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55499759
  PAW double counting   =       558.78262874     -561.06789949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71430323
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767777 eV

  energy without entropy =      -14.82767777  energy(sigma->0) =      -14.82767777


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2110: real time    0.2111
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0367: real time    0.0367
  RMM-DIIS:  cpu time    0.1452: real time    0.1452
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0212: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    0.4781: real time    0.4793

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1281134E-05  (-0.9359464E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119805 magnetization 

 Broyden mixing:
  rms(total) = 0.28835E-04    rms(broyden)= 0.28798E-04
  rms(prec ) = 0.31001E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4335
  9.1426  5.8539  3.7189  2.7655  2.4441  1.0748  1.0748  1.4425  1.2997  1.2997
  0.9584  0.9584  1.0176  1.0176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.14944907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55490189
  PAW double counting   =       558.78048855     -561.06573232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71597775
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767905 eV

  energy without entropy =      -14.82767905  energy(sigma->0) =      -14.82767905


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2108: real time    0.2111
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0372: real time    0.0372
  RMM-DIIS:  cpu time    0.1132: real time    0.1132
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0622: real time    0.0622
    MIXING:  cpu time    0.0218: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    0.4476: real time    0.4490

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.4311614E-06  (-0.4939551E-09)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119792 magnetization 

 Broyden mixing:
  rms(total) = 0.16200E-04    rms(broyden)= 0.16198E-04
  rms(prec ) = 0.17435E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5315
  9.3955  6.4649  3.6735  3.6735  2.5398  2.3545  1.0739  1.0739  1.3707  1.3707
  1.0813  1.0122  1.0122  0.9382  0.9382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.14994624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55492993
  PAW double counting   =       558.78143007     -561.06668466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71549822
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767948 eV

  energy without entropy =      -14.82767948  energy(sigma->0) =      -14.82767948


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2109: real time    0.2111
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.1128: real time    0.1128
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0222: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    0.4470: real time    0.4483

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.3393518E-06  (-0.1098426E-08)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119762 magnetization 

 Broyden mixing:
  rms(total) = 0.55686E-05    rms(broyden)= 0.55548E-05
  rms(prec ) = 0.60188E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4331
  9.4959  6.5194  4.1841  3.2140  2.5105  2.4313  1.3596  1.3596  1.0740  1.0740
  1.0190  1.0190  0.9920  0.9791  0.9791  0.7184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15050894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55496061
  PAW double counting   =       558.78216251     -561.06742496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71495869
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767982 eV

  energy without entropy =      -14.82767982  energy(sigma->0) =      -14.82767982


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2105: real time    0.2110
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0372: real time    0.0372
  RMM-DIIS:  cpu time    0.1147: real time    0.1147
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0225: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time    0.4495: real time    0.4511

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.4591840E-07  (-0.1393445E-09)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119758 magnetization 

 Broyden mixing:
  rms(total) = 0.58950E-05    rms(broyden)= 0.58935E-05
  rms(prec ) = 0.63692E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4549
  9.6514  6.8097  4.6017  2.9726  2.8284  2.4415  1.9041  1.0731  1.0731  1.3518
  1.3518  1.0489  1.0489  0.9832  0.9543  0.9159  0.7227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15043860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55495659
  PAW double counting   =       558.78197705     -561.06723828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71502626
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767986 eV

  energy without entropy =      -14.82767986  energy(sigma->0) =      -14.82767986


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2115: real time    0.2115
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0368: real time    0.0368
  RMM-DIIS:  cpu time    0.1004: real time    0.1004
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0231: real time    0.0231
    --------------------------------------------
      LOOP:  cpu time    0.4357: real time    0.4369

 eigenvalue-minimisations  :     9
 total energy-change (2. order) :-0.7564097E-07  (-0.2837020E-10)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119759 magnetization 

 Broyden mixing:
  rms(total) = 0.41625E-05    rms(broyden)= 0.41624E-05
  rms(prec ) = 0.44804E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4748
  9.7671  7.0150  4.9802  3.3160  3.3160  2.5146  2.1533  1.3739  1.3739  1.0733
  1.0733  1.0783  1.0783  0.9636  0.9636  0.8857  0.8857  0.7341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15032594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55495038
  PAW double counting   =       558.78176878     -561.06702799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71513481
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767994 eV

  energy without entropy =      -14.82767994  energy(sigma->0) =      -14.82767994


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2108: real time    0.2112
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0372: real time    0.0372
  RMM-DIIS:  cpu time    0.1141: real time    0.1141
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0234: real time    0.0235
    --------------------------------------------
      LOOP:  cpu time    0.4500: real time    0.4515

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.4599286E-07  (-0.5873702E-10)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119764 magnetization 

 Broyden mixing:
  rms(total) = 0.14940E-05    rms(broyden)= 0.14910E-05
  rms(prec ) = 0.15809E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4195
  9.8436  7.2677  5.0087  3.6179  2.8934  2.5045  1.8264  1.8264  1.0736  1.0736
  1.3853  1.3853  1.1219  0.9897  0.9897  0.9436  0.9436  0.7319  0.5432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15020475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55494370
  PAW double counting   =       558.78158998     -561.06684718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71525138
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767999 eV

  energy without entropy =      -14.82767999  energy(sigma->0) =      -14.82767999


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(  21)  ---------------------------------------


    POTLOK:  cpu time    0.2110: real time    0.2110
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0369: real time    0.0369
  RMM-DIIS:  cpu time    0.0963: real time    0.0963
    ORTHCH:  cpu time    0.0004: real time    0.0004
       DOS:  cpu time    0.0000: real time    0.0000
    --------------------------------------------
      LOOP:  cpu time    0.3467: real time    0.3480

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.4507854E-08  ( 0.0000000E+00)
 number of electron       8.0000002 magnetization 
 augmentation part        0.7119764 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.02750671
  Ewald energy   TEWEN  =       121.16637468
  -Hartree energ DENC   =      -514.15022403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.55494491
  PAW double counting   =       558.78165345     -561.06691121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.71523275
  atomic energy  EATOM  =       455.57420825
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82767999 eV

  energy without entropy =      -14.82767999  energy(sigma->0) =      -14.82767999


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.1359       2 -44.1363       3 -81.5618
 
 
 
 E-fermi :  -6.8776     XC(G=0):  -0.0936     alpha+bet : -0.0167


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0732      2.00000
      2     -13.1564      2.00000
      3      -9.2843      2.00000
      4      -7.3437      2.00000
      5      -0.9855      0.00000
      6       0.0153      0.00000
      7       0.2482      0.00000
      8       0.3197      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.206  -3.880  -0.001   0.000  -0.002
 -3.880  -6.745  -0.004   0.000  -0.008
 -0.001  -0.004  -0.322  -0.000   0.004
  0.000   0.000  -0.000  -0.324  -0.000
 -0.002  -0.008   0.004  -0.000  -0.316
 total augmentation occupancy for first ion, spin component:           1
  4.100  -0.892   0.321  -0.011   0.654
 -0.892   0.238  -0.073   0.002  -0.138
  0.321  -0.073   0.047  -0.000   0.043
 -0.011   0.002  -0.000   0.038  -0.001
  0.654  -0.138   0.043  -0.001   0.108


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0616
    FORLOC:  cpu time    0.0262: real time    0.0262
    FORNL :  cpu time    0.0511: real time    0.0511
    STRESS:  cpu time    0.1815: real time    0.1818
    FORCOR:  cpu time    0.1680: real time    0.1682
    FORHAR:  cpu time    0.1903: real time    0.1903
    MIXING:  cpu time    0.0254: real time    0.0254
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.02751     0.02751     0.02751
  Ewald      97.71402    45.22713   -21.77476    -9.80518    -1.62599    -0.29433
  Hartree   181.19366   172.40702   160.54952    -1.63804    -0.28752    -0.05205
  E(xc)     -34.62405   -34.62425   -34.62472    -0.00004    -0.00001    -0.00000
  Local    -355.15495  -308.64879  -250.46636     8.67920     1.40975     0.25519
  n-local   -28.70341   -29.46078   -29.29763    -0.14138     0.00467     0.00062
  augment     6.56757     7.54914     9.04194     0.18397     0.03643     0.00660
  Kinetic   132.26112   146.73515   165.67855     2.70908     0.46063     0.08339
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.71853    -0.78787    -0.86595    -0.01239    -0.00206    -0.00058
  in kB      -0.14390    -0.15779    -0.17343    -0.00248    -0.00041    -0.00012
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     8000.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.000000000  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    20.000000000 20.000000000 20.000000000     0.050000000  0.050000000  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.795E+02 0.369E+02 -.128E+01   -.867E+02 -.403E+02 0.140E+01   0.720E+01 0.337E+01 -.117E+00   0.130E-05 0.652E-06 -.304E-05
   -.615E+02 0.625E+02 -.128E+01   0.671E+02 -.681E+02 0.140E+01   -.556E+01 0.568E+01 -.117E+00   -.100E-05 0.105E-05 -.303E-05
   -.108E+02 -.599E+02 0.154E+01   0.196E+02 0.108E+03 -.279E+01   -.879E+01 -.486E+02 0.125E+01   -.570E-06 -.155E-05 -.578E-04
 -----------------------------------------------------------------------------------------------
   0.715E+01 0.395E+02 -.102E+01   0.000E+00 0.000E+00 0.000E+00   -.715E+01 -.395E+02 0.102E+01   -.277E-06 0.161E-06 -.638E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.23774      9.91352     10.00000         0.024841      0.018174     -0.000733
     10.76305      9.63739     10.00000        -0.016116      0.024948     -0.000730
     10.10580     10.35764      9.98500        -0.008725     -0.043122      0.001463
 -----------------------------------------------------------------------------------
    total drift:                                0.000216      0.000112      0.000412


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.82767999 eV

  energy  without entropy=      -14.82767999  energy(sigma->0) =      -14.82767999
 
 d Force =-0.2503182E-06[-0.439E-04, 0.434E-04]  d Energy =-0.1113358E-07-0.239E-06
 d Force = 0.6938894E-17[ 0.838E-01,-0.838E-01]  d Ewald  = 0.0000000E+00 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2142: real time    0.2143


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.71853     -0.01239     -0.00058
     -0.01239     -0.78787     -0.00206
     -0.00058     -0.00206     -0.86595
  FORCES: max atom, RMS     0.044020    0.035442
  FORCE total and by dimension    0.061387    0.043122
  Stress total and by dimension    1.373758    0.865953
 Finite differences progress:
  Degree of freedom:   9/  9
  Displacement:        2/  2
  Total:              18/ 18
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z          3X          3Y          3Z 
  1X   -41.178974  -17.304550   -0.000005    2.558849    2.163691   -0.000004   38.620125   15.140859    0.000009
  1Y   -17.256049  -12.130662   -0.000004   -3.366139   -0.645733   -0.000004   20.622189   12.776395    0.000008
  1Z    -0.000001    0.000187   -0.040831   -0.000107    0.000195   -0.001335    0.000109   -0.000382    0.042166
  2X     2.557908   -3.362244    0.000042  -26.111255   22.438103    0.000037   23.553347  -19.075859   -0.000079
  2Y     2.166603   -0.643486   -0.000005   22.507921  -27.000539   -0.000005  -24.674524   27.644025    0.000010
  2Z     0.000229    0.000045   -0.000309   -0.000068    0.000113   -0.042687   -0.000160   -0.000157    0.042996
  3X    38.627091   20.678939    0.000078   23.569773  -24.645876    0.000082  -62.196864    3.966937   -0.000161
  3Y    15.176223   12.815692   -0.000015  -19.147526   27.625527   -0.000015    3.971303  -40.441219    0.000029
  3Z    -0.000014   -0.000111    0.048564   -0.000055   -0.000115    0.048383    0.000069    0.000226   -0.096947
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =  114.572212 THz   719.878437 2PiTHz 3821.717493 cm-1   473.832750 meV
             X         Y         Z           dx          dy          dz
      9.237744  9.913520 10.000000     0.626129    0.318367    0.000001  
     10.763052  9.637389 10.000000     0.442228   -0.487727   -0.000001  
     10.105805 10.357641 10.000000    -0.267179    0.042153    0.000000  
 
   2 f  =  111.027539 THz   697.606602 2PiTHz 3703.479948 cm-1   459.173157 meV
             X         Y         Z           dx          dy          dz
      9.237744  9.913520 10.000000    -0.619206   -0.261490    0.000002  
     10.763052  9.637389 10.000000     0.516847   -0.494610    0.000002  
     10.105805 10.357641 10.000000     0.025527    0.189171   -0.000000  
 
   3 f  =   46.039942 THz   289.277490 2PiTHz 1535.727129 cm-1   190.405965 meV
             X         Y         Z           dx          dy          dz
      9.237744  9.913520 10.000000    -0.300325    0.610484   -0.000011  
     10.763052  9.637389 10.000000     0.495546    0.465699   -0.000000  
     10.105805 10.357641 10.000000    -0.048687   -0.268890    0.000003  
 
   4 f  =    3.452212 THz    21.690888 2PiTHz  115.153397 cm-1    14.277207 meV
             X         Y         Z           dx          dy          dz
      9.237744  9.913520 10.000000     0.000199   -0.000242   -0.577620  
     10.763052  9.637389 10.000000     0.000267    0.000149   -0.737189  
     10.105805 10.357641 10.000000     0.000339   -0.000056    0.350582  
 
   5 f  =    3.159236 THz    19.850066 2PiTHz  105.380772 cm-1    13.065555 meV
             X         Y         Z           dx          dy          dz
      9.237744  9.913520 10.000000     0.000555   -0.001213    0.775543  
     10.763052  9.637389 10.000000     0.000962    0.000988   -0.629605  
     10.105805 10.357641 10.000000    -0.000331    0.000139   -0.046121  
 
   6 f  =    1.930809 THz    12.131629 2PiTHz   64.404843 cm-1     7.985186 meV
             X         Y         Z           dx          dy          dz
      9.237744  9.913520 10.000000    -0.309310    0.605281    0.001201  
     10.763052  9.637389 10.000000    -0.511876   -0.508873   -0.001580  
     10.105805 10.357641 10.000000     0.059794   -0.115820   -0.000222  
 
   7 f/i=    0.020455 THz     0.128525 2PiTHz    0.682319 cm-1     0.084597 meV
             X         Y         Z           dx          dy          dz
      9.237744  9.913520 10.000000     0.125951   -0.198736   -0.003278  
     10.763052  9.637389 10.000000     0.126091   -0.199235   -0.003161  
     10.105805 10.357641 10.000000     0.505160   -0.796036   -0.012883  
 
   8 f/i=    0.076806 THz     0.482588 2PiTHz    2.561983 cm-1     0.317646 meV
             X         Y         Z           dx          dy          dz
      9.237744  9.913520 10.000000    -0.001223    0.003154   -0.254707  
     10.763052  9.637389 10.000000    -0.001256    0.002988   -0.245230  
     10.105805 10.357641 10.000000    -0.004710    0.012242   -0.935304  
 
   9 f/i=    0.318004 THz     1.998076 2PiTHz   10.607462 cm-1     1.315158 meV
             X         Y         Z           dx          dy          dz
      9.237744  9.913520 10.000000    -0.151041   -0.227381   -0.001024  
     10.763052  9.637389 10.000000    -0.117554   -0.044180   -0.000707  
     10.105805 10.357641 10.000000    -0.816583   -0.492847   -0.002426  
 
 Finite differences POTIM=  1.500000000000000E-002
     LOOP+:  cpu time   10.6424: real time   10.6850
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    92593. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:        294. kBytes
   fftplans  :      23332. kBytes
   grid      :      38447. kBytes
   one-center:          3. kBytes
   wavefun   :        517. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      205.878
                            User time (sec):      200.312
                          System time (sec):        5.566
                         Elapsed time (sec):      208.606
  
                   Maximum memory used (kb):      259360.
                   Average memory used (kb):           0.
  
                          Minor page faults:       140160
                          Major page faults:            1
                 Voluntary context switches:         5615
