Editing Scripts for VASP

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To send VASP calculation to 
[[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).