README
convtest is an open source code to do the convergence test by vasp. It supports ANY parameters.
Features
-
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
-
Support run VASP in the script, and generate the shell or qsub(pbs) scripts to submit the jobs.
Install
pip install convtest-prl
Usage
- Prepare the template of All VASP-needed files [INCAR, POSCAR, POTCAR, KPOINTS]
- Prepare the INPUT.convtest file to specify the parameters for convergence test.
- 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 There are two ways to specify the value 1. Keep in one line with the PARAMLIST key words 2. Multilines(must with end mark END_PARAMLIST) |
1.For cut-off PARAMLIST 200..30..500(two dots) or PARAMLIST 200 230 260 ... 500 2.For KPOINTS PARAMLIST 2 3 4 3 4 5 ... END_PARAMLIST |
| VASPRUN | 1(Default) for run the VASP code in the script 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) 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 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
1 maintainer
Metadata
1 maintainer
Release files for convtest-prl 1.0.2
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Release files / convtest_prl-1.0.2.tar.gz
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