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How to get molecular orbitals (eigenvectors)?

Posted: Mon Nov 09, 2009 9:56 am
by asija
Hellow,
Is there any way how to get molecular orbitals (eigenvectors) projected on real space grid (like .cube file or .xsf file) or any other way of visualisation (not using RWIGS PDOS , s,p,d projection is very biassed).

Probably it's nessasary to extract it from WAVECAR somehow, but how?

there is already similar question on the forum "Extracting wave functions" but no answer.

I know that KS eigenstates are not rigorous, but still are very usefull to uderstand small systems (molecules).

How to get molecular orbitals (eigenvectors)?

Posted: Mon Nov 09, 2009 5:26 pm
by panda
use python regex. Here is an example http://code.activestate.com/recipes/181065/
I am working on this too so I will keep you posted

How to get molecular orbitals (eigenvectors)?

Posted: Tue Nov 10, 2009 3:15 pm
by tlchan
You can refer to the section about band decomposed charge density in the vasp manual to print out the eigenvectors you want.