rmc_vasp

"rmc_vasp" iteratively performs the ab initio molecular dynamics (MD)/ geometry optimization and the reverse monte carlo modeling (RMC). It is based on Structure Analysis Environment package ( https://github.com/shimane-dev/sae.git ).

Requirements

VASP

VASP need to be installed. (https://www.vasp.at/). Tested versions: 6.4.2, 5.3.5.

Input files

VASP input files.

RMC

RMC POT need to be installed. (https://www.szfki.hu/~nphys/rmc++/opening.html). Tested version: 2023.1.

Input files

RMC POT input files especially experimental data. (Xray diffraction, Neutron diffraction and so on. )

Initial structure

Density, number of atoms (system size). (Initial structure can be generated using Packmol. (https://m3g.github.io/packmol/). For random structure, set minimal interatomic distance to about 2Å, avoiding error.)

Install

Download https://github.com/shimane-dev/rmc_vasp/ . Also, https://github.com/shimane-dev/x_logger . Install using pip:

$ pip install x_logger
$ pip install rmc_vasp

Using without installation

Download https://github.com/shimane-dev/rmc_vasp/ . Also, https://github.com/shimane-dev/x_logger . Put "x_logger/" under "rmc_vasp/src/rmc_vasp/"

How to run

Put input files in a folder (work??) and open python:

$ python3

then,

>>> import rmc_vasp

and,

>>> run()

Beta version (Middle of August, 2025)

We put input files at "rmc_vasp/src/rmc_vasp/" and run the code as follows:

$ python ./main.py

Output

The output files are placed in the log0, log1, log2, ... folders. The output files include the RMC POT input files, VASP input files, and ... aaa.chi : Chi value of RMC modeling. Agreement of S(Q) with experimental data or something else depending on the RMC input data. grep_E0_OSZICAR.txt : Energy