longkunxuluke / xyz2POSCAR

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

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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

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


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Language:Python 100.0%