Hello,
I have a metal oxide crystal structure (Gallium Oxide), which I would like to visualize the atomic or molecular orbitals. Is this possible with VASP? I've already visualized electron and valence charge density. However, I'm more concern with visualizing the orbitals.
Thanks,
- Ian
Visualizing MOs?
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Synergy
Visualizing MOs?
Last edited by Synergy on Thu Dec 22, 2011 10:28 pm, edited 1 time in total.
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Danny
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Visualizing MOs?
hmm,note that you are working with plane waves and not atom centered gaussians.
I think the best you can do is do partial charge density calculations and store output for the different bands (closest to orbitals you might get I guess)
Danny
I think the best you can do is do partial charge density calculations and store output for the different bands (closest to orbitals you might get I guess)
Danny
Last edited by Danny on Fri Dec 23, 2011 3:06 pm, edited 1 time in total.
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tlchan
Visualizing MOs?
[quote="http://cms.mpi.univie.ac.at/vasp/vasp/B ... eters.html"]VASP manual[/url] for details. For atomic orbitals, it is indeed problematic as said in the reply above.
For visualization, you can also consider electron localization function and plotting the Bader volume (see Bader charge at the top of the forum).
For visualization, you can also consider electron localization function and plotting the Bader volume (see Bader charge at the top of the forum).
Last edited by tlchan on Mon Jan 02, 2012 5:08 am, edited 1 time in total.