GW and lines in k-space for bandstructure?

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hess8 · #1 Post by **hess8** » Thu May 24, 2012 11:46 pm

Can anyone post files for a successful run of calculating bandstructure under GW?

I'm sure someone has succeeded, and there is zero documentation I can find about it. (

I can get GW to work with a mesh of kpoints, but not a line for bandstructure.

Thanks!
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Kester · #2 Post by **Kester** » Mon May 28, 2012 3:37 am

If I am not wrong, obtaining a band structure from a density of states (DOS) calculation using GW potentials should be very much the same as using PAW or USPP potentials.

Is your structure optimized already?
Are you having difficualties obtaining the DOSCAR?

hess8 · #3 Post by **hess8** » Fri Jun 08, 2012 1:43 am

No, it's not a simple thing apparently. It gives errors about the k-points if you use high symmetry lines instead of a mesh. The only discussion I can find is at http://www.quantumquibbles.com/blog/?p=156#comments but no one in the comments seems to be able to get the results there