Useful scripts: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| Line 53: | Line 53: | ||
[[freq_2.s]] | [[freq_2.s]] | ||
Visualize optimizations with MOLDEN: | |||
[[geom.s]] | |||
[[geom_2.s]] | |||
[[Cancel.s]] | [[Cancel.s]] | ||
Revision as of 14:28, 14 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: