How to get molecular orbitals (eigenvectors)?

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asija

How to get molecular orbitals (eigenvectors)?

#1 Post by asija » Mon Nov 09, 2009 9:56 am

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).
Last edited by asija on Mon Nov 09, 2009 9:56 am, edited 1 time in total.

panda

How to get molecular orbitals (eigenvectors)?

#2 Post by panda » Mon Nov 09, 2009 5:26 pm

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
Last edited by panda on Mon Nov 09, 2009 5:26 pm, edited 1 time in total.

tlchan

How to get molecular orbitals (eigenvectors)?

#3 Post by tlchan » Tue Nov 10, 2009 3:15 pm

You can refer to the section about band decomposed charge density in the vasp manual to print out the eigenvectors you want.
Last edited by tlchan on Tue Nov 10, 2009 3:15 pm, edited 1 time in total.

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