/xyz2POSCAR

This script converts the xyz format files into POSCAR for VASP calculation

Primary LanguagePython

xyz2POSCAR

This script converts the xyz format files into POSCAR for VASP calculation

Download it and move it to the bin file

chmod u+x ~/bin/get_POSCAR.py

To use it:

get_POSCAR.py XXX.xyz POSCAR

Note: 1 The script read the second line to get the box parameters of the structure

2 If there are no parameters, it will ask you to type by hand

3 if you do not want to type by hand, press anykey and it will use the default values of 40 x 40 x 40