Useful scripts: Difference between revisions

Latest revision as of 14:10, 28 June 2010

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-go back to [[Main Page]], [[Computational Resources]], [[Scripts]]
+go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Computational Codes]], [[VASP]]
-To send VASP calculation to
+TEKLA2 [[SENDING CALCULATIONS]]
-[[Tekla]]
-[[run-vasp-tekla.s]]
-[[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]]
-[[Cancel.s]]