Metadata-Version: 2.1
Name: convtest-prl
Version: 1.0.2
Summary: Convergence test for vasp.
Home-page: https://github.com/hitliaomq/ConvTest
Author: Mingqing Liao
Author-email: liaomq1900127@163.com
License: GPL3
Download-URL: https://github.com/hitliaomq/ConvTest
Description: # README
        
        *convtest* is an open source code to do the convergence test  by *vasp*. It supports **ANY** parameters.
        
        ## Features
        
        1. Support **ANY** parameters in INCAR add KPOINTS and EOS. (Of course, all the values for the parameters should be correct). 
        
           **Note:** The EOS keyword is conducted by changing the scale factor, as a result, the coordinate system of the atom position should be fraction, not Cartesian
        
        2. Support run *VASP* in the script, and generate the shell or qsub(pbs) scripts to submit the jobs.
        
        ## Install
        
        ```python
        pip install convtest-prl
        ```
        
        
        
        ## Usage
        
        1. Prepare the template of All VASP-needed files [INCAR, POSCAR, POTCAR, KPOINTS]
        2. Prepare the INPUT.convtest file to specify the parameters for convergence test.
        3. If run the test on HPC using PBS(now, it only support PBS now), prepare the pbs scripts.
        
        ## INPUT file format
        
        
        
        | Syntax     | States                                                       | Examples                                                     |
        | ---------- | ------------------------------------------------------------ | ------------------------------------------------------------ |
        | PARAM      | Specify the parameters for convergence test, case insensitive | PARAM    ENCUT                                               |
        | PARAMLIST  | The value list of the parameters, case insensitive<br />There are two ways to specify the value<br />1. Keep in one line with the PARAMLIST key words<br />2. Multilines(must with end mark  END_PARAMLIST) | 1.For cut-off<br />PARAMLIST 200..30..500(two dots)<br />or<br />PARAMLIST 200 230 260 ... 500<br />2.For KPOINTS<br />PARAMLIST<br />2 3 4<br />3 4 5<br />...<br />END_PARAMLIST |
        | VASPRUN    | 1(**Default**) for run the VASP code in the script<br />0 for generate *.sh or *.pbs script according to your template | VASPRUN 1                                                    |
        | KEEPRESULT | ALL(**Default**) : for keep all the result generated by vasp(several folders)<br />MIN : for minimum results (Only the data file will be reserved) | KEEPRESULT ALL                                               |
        | ISTEST     | 1 means TEST mode, it doesn't run the vasp, and the energy is random<br />0(**Default**) means not test mode, run the vasp |                                                              |
        
        ## TODO
        
        The convergence of size in doping or defect system?
        
        **1.** How?
        
        - The error caused by the size effect is most ascribed to the self-interaction?
        
        $$
        E_{2N} = 2E_N
        $$
        
        - Property-based convergence? 
        - Supercell
        
        **2.** Todo list
        
        - Convergence of doping system
        - Convergence of the defect system
        
        
        
        ## Author
        
        Mingqing Liao(廖名情)
        liaomq1900127@163.com
        
        Phase Research Lab(PRL) @ Penn State(PSU)
        
        FGMS Group @ Harbin Institute of Technology
        
Keywords: physics,materials,convergence test
Platform: linux
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Education
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Programming Language :: Python :: 2.7
Classifier: Topic :: Scientific/Engineering :: Physics
Description-Content-Type: text/markdown
