LAttice DYnamic tools
The set of helpful tools for ab initio calculation software packages like ABINIT VASP CRYSTAL etc.
- 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:
VASP:
for i in SCAN*; do cd
$i; echo -n "$ {i##SCAN-} "; grep TOTEN OUTCAR | tail -n1 | awk '{print ($5)}'; cd ..; done ABINIT: for i in displ*; do cd$i; echo -n "$ {i##displ-} "; grep etotal displ.out | tail -n1 | awk '{print ($2)}'; cd ..; done - abi_fc_extract.py -- Simple script to extract FORCE_CONSTANTS from abinit output file in PHONOPY software format.
- Two utilites make_repr.py and make_irreps_table.py to plot characters table and Irreps using ABINIT anaddb utility.
- abinit-patterns.tar.bz2 -- is a set of patterns for ABINIT.
- extract_raman_abinit.py -- Extract raman tensor and rotational invariants (Long's notation) from ABINIT anaddb output
- plot_ramanspectrum.py -- Plot raman spectrum with given intensities and line halfwidths.
- bond_shortcut_by_atom.py -- Add atoms into the file with xyz format to shortcut open bonds.
- extract_dipole_geom.py -- Exctract from Gaussian output dipole oriented geometry and save file in xyz format (the rotation option could be activated)