jtsun / ladytools

LAttice DYnamic tools

LADYtools

LAttice DYnamic tools

The set of helpful tools for ab initio calculation software packages like ABINIT VASP CRYSTAL etc.

1. scan_alnog_mode_vasp.py - the program to distort geometry along selected normal mode eigenvector. VASP POSCAR format. 1a. make_scan_dirs.sh - script to copy geometry and other VASP files in new directories 1b. To plot table Energy vs shift one may use bash command: for i in SCAN*; do cd $i; echo -n "${i##SCAN-} "; grep TOTEN OUTCAR | tail -n1 | awk '{print ($5)}'; cd ..; done