Header Ads Widget

Ab initio Calculations Using Wien2k Code

Last Posts

10/recent/ticker-posts

Colorful band structures with Wien2k



prima.py 0.3

USAGE

This is a wrapper script for Maurits Haverkort's SpaghettiPrimavera.f90. It produces the same kind of plots but should provide a simpler interface. Like SpaghettiPrimavera.f90, it needs a$case.klist_band and a corresponding $case.qtl file; it also reads $case.struct if present.
If it exists, $case.qtl[up|dn]_band is preferred over $case.qtl[up|dn]. (Wien2k does not use .qtl_band but it is often convenient to rename a .qtl file intended for band structures.)
See prima.py -h and prima.py (executed in a suitable Wien2k directory) for usage hints.

For more information click on the link below:

Post a Comment

0 Comments