Scripts for VASP

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GENERAL INFOS AND EXAMPLES

       Pseudopotentials Location:  /home/oldhome/nlopez/potpaw_GGA

                                   /home/oldhome/nlopez/potpaw_PBE

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


       Running VASP calcul. on Tekla2 :  ==>  run-vasp-tekla2.s  <==

SCRIPTS: GENERAL CALCULATIONS AND FILE MANAGEMENT

       Calculation of the Cell Parameter :   ==>      loop.s      <==  FALTA!!!!!

       Starting a Database :                 ==>  setandsubmit.s  <==

       Removing files from queues :          ==>  annihilator.s   <==

SCRIPTS: FORMAT CONVERSION

       From CONTCAR/POSCAR to .xcrysden:     ==>  poscar2xcrysden.pl  <== (ASKS FOR ATOMS LABELS)

                                               ==>      pos2xcry.pl     <== (NO QUESTIONS ABOUT ATOMS LABELS)

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