This package includes some utilities that help us process outputs obtained through VASP calculations.
- Ryo KOBAYASHI
- Assistant Professor in the department of mechanical engineering, Nagoya Institute of Technology. (2014-01-07)
It requires that INCAR, POSCAR, and XDATCAR files exist in the working directory.
$ python XDATCAR2.py -s POSCAR
will create POSCAR???? files of atom positions written in XDATCAR. Cell vectors are taken from POSCAR and kept constant for every POSCAR???? files.
This will calculate several different size of cells and show a graph of cohesive energy versus cell volume.
$ python Etot-vs-size.py 5.3 5.5
The arguments are the min and max of lattice constant written at the 2nd line of POSCAR.
Options:
-n: Number of points between min and max to be calculated.--no-graph: Do not show graph using matplotlib. In case of slow connection to a remote host...