Useful scripts

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To send VASP calculation to Tekla

run-vasp-tekla.s

Tekla2

run-vasp-tekla2.s

Pseudopotentials are located at:

/home/oldhome/nlopez/potpaw_GGA

/home/oldhome/nlopez/potpaw_PBE

How to calculate the cell parameters:

loop.s

How to start a database (setup and submit commands):

setandsubmit.s

which needs de following auxiliar file:

script.s

How to remove a set of files from the queue:

annihilator.s

How to convert a collection of CONTCAR/POSCAR file into .xcrysden format:

poscar2xcrysden.pl

XYZ to POSCAR (Courtesy from Ata):

xyz_poscar.pl

PDB to POSCAR :

pdb_poscar.pl

How to start CI-NEB and other scripts by Uberuaga:

/home/iciq08/iciq08897/tools

Visualize vibrations with MOLDEN:

freq.s

freq_2.s

Cancel.s