Scripts for VASP: Difference between revisions
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'''Visualizing optimizations with MOLDEN''': ==> [[geom.s]] <== | '''Visualizing optimizations with MOLDEN''': ==> [[geom.s]] <== ''Old Version'' | ||
==> [[geom_2.s]] <== | ==> [[geom_2.s]] <== | ||
==> [[ngeom.sh]] <== Improved and quicker version of geom_2.s (''by Luca'') | ==> [[ngeom.sh]] <== Improved and quicker version of geom_2.s (''by Luca'') | ||
'''Translating POSCAR/CONTCAR to .com for gaussview''' : ==> [[xcr_gv.sh]] <== Interface between xcrysden and gv | |||
''' | (''by Luca'') | ||
'''Translating .com to POSCAR/CONTCAR''' : ==> [[gv_vasp.sh]] <== Interface between gv and xcrysden | |||
(''by Luca'') | |||
[[adjust.sh]] -) preparation of the .sub file (to run on queue) | [[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). | [[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). | ||
Revision as of 16:49, 23 June 2010
go back to Main Page, Computational Resources, Scripts
GENERAL INFOS AND EXAMPLES
Pseudopotentials Location: /home/oldhome/nlopez/potpaw_GGA
/home/oldhome/nlopez/potpaw_PBE
Starting CI-NEB and other scripts: /home/iciq08/iciq08897/tools
(by Uberuaga)
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) (by Luca)
From XYZ to POSCAR : ==> xyz_poscar.pl <== (Courtesy from Ata)
From PDB to POSCAR : ==> pdb_poscar.pl <== FALTA!!!!!
SCRIPTS: FILES VISUALIZATION
Visualizing vibrations with MOLDEN: ==> freq.s <== ==> freq_2.s <==
Visualizing optimizations with MOLDEN: ==> geom.s <== Old Version ==> geom_2.s <== ==> ngeom.sh <== Improved and quicker version of geom_2.s (by Luca)
Translating POSCAR/CONTCAR to .com for gaussview : ==> xcr_gv.sh <== Interface between xcrysden and gv (by Luca)
Translating .com to POSCAR/CONTCAR : ==> gv_vasp.sh <== Interface between gv and xcrysden (by Luca)
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).