Useful scripts: Difference between revisions

Revision as of 16:24, 13 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:

How to start CI-NEB and other scripts by Uberuaga:

/home/iciq08/iciq08897/tools

Visualize vibrations with MOLDEN:

XYZ to POSCAR (Courtesy from Ata):

PDB to POSCAR :

@@ Line 26: / Line 26: @@
 [[freq.s]]
+XYZ to POSCAR (Courtesy from Ata):
+[[xyz_poscar.pl]]
+PDB to POSCAR :
+[[pdb_poscar.pl]]