Scripts for VASP

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GENERAL INFOS AND EXAMPLES

       Running VASP in Tekla:  ==>  run-vasp-tekla.s  <==

To send VASP calculation to 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

Visualize optimizations with MOLDEN:

geom.s

geom_2.s

Luca ' s scripts [under construction]:

pos2xcry.pl -) pos2xcry.pl modified (no questions about atom type)

xcr_gv.sh, gv_vasp.sh -) interface between xcrysden and gv (and back to POSCAR file!)

adjust.sh -) preparation of the .sub file (to run on queue)

coco.sh -) all in one script: translation from vasp format to gaussian (with pos2xcry.pl and xcr_gv.sh), running gaussview to prepare the input, and translation back to vasp format (with gv_vasp.sh) and preparation of the job (with adjust.sh).

ngeom.sh -) improved and quicker version of geom_2.s