Useful scripts: Difference between revisions
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Revision as of 18:29, 14 July 2009
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: