Useful scripts: Difference between revisions
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go back to [[Main Page]], [[Computational Resources]], [[Scripts]] | go back to [[Main Page]], [[Computational Resources]], [[Scripts]] | ||
To send VASP calculation to | |||
[[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: | How to calculate the cell parameters: | ||
Revision as of 13:41, 12 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: