How to do volume optimization using ASE interface

  

The ASE (Atomic Simulation Environment)  interface s a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. To install it click on the following link:

How to download and install the Atomic Simulation Environment ASE

The ASE interface create the input files and do the calculation using only a python script.

We will take the example of Magnesium

First we need to add the path for vasp executable and path for pseudopotentials as follows:

#~-----vasp-ase path ---------
export VASP_COMMAND="/home/algerien1970/abinitio/vasp.5.4.1/bin/vasp_std"
export VASP_PP_PATH=/home/algerien1970/abinitio/vasp.5.4.1/POTCARs 

 

The directoriy POTCARs will contain 3 subdirectories named: 

potpaw  for LDA pseudopotentials

potpaw_PBE   for PBE pseudopotentials

potpaw_GGA  for PW91 pseudopotentials

Calculation

(ase) algerien1970@linux-kq57:~/abinitio/vasp-ase-tutorials> mkdir mg-hcp 

(ase) algerien1970@linux-kq57:~/abinitio/vasp-ase-tutorials> cd mg-hcp 

 

mg-hcp.py script

To continue reading click on the following link:

https://vasp-algerien1970.blogspot.com/2022/07/how-to-do-volume-optimization-using-ase.html