convtest-prl 1.0.2

Convergence test for vasp.

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

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 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) [e-mail]

Phase Research Lab(PRL) @ Penn State(PSU)

FGMS Group @ Harbin Institute of Technology