Useful scripts: Difference between revisions
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Luca's scripts: | |||
[[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 | |||
Revision as of 16:37, 19 May 2010
go back to Main Page, Computational Resources, Scripts
To send VASP calculation to Tekla
Pseudopotentials are located at:
/home/oldhome/nlopez/potpaw_GGA
/home/oldhome/nlopez/potpaw_PBE
How to calculate the cell parameters:
How to start a database (setup and submit commands):
which needs de following auxiliar file:
How to remove a set of files from the queue:
How to convert a collection of CONTCAR/POSCAR file into .xcrysden format:
XYZ to POSCAR (Courtesy from Ata):
PDB to POSCAR :
How to start CI-NEB and other scripts by Uberuaga:
/home/iciq08/iciq08897/tools
Visualize vibrations with MOLDEN:
Visualize optimizations with MOLDEN:
Luca's scripts:
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