VASP_scripts

Useful scripts for VASP (Vienna Ab-initio Simulation Package)

vfcals.py

Function: Calculating the correction terms of free energy G (TS, CvT, ZPE) after vabrational frequency calculation
Usage: $ vfcals.py
Check output: $ vi tsresult

getdpzbc.py / getdpzbc_p3.py

Function: Calculating the d/pz band center of certain atoms from DOSCAR, and get the corresponding PDOS for ploting
Usage:

1. run single point calculation with high KPOINTS mesh to obtain the DOSCAR
2. $ mkdir newfile
   $ cd newfile
   $ cp ../DOSCAR .
   $ getdpzbc.py x1 x2 (here use x1, x2 to select the atoms' range you want to calculate,x1 represent the atom index you want to begin with, x2 represent that to end with)

Check output: the results will print on screen directly

magic.sh

Function: Manage all the subfolders of a selected pathway ("path/") in one time
Usage: $ magic.sh path
DIY according to your personal needs, in the present script, it will run cifout.sh to output a .cif file in every subfolder.

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