| 9:15:04 AM PDT - Wed, Aug 14th 2013 |
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Thanks for getting back to me. I know now to disregard those pre-scf HOMO LUMO values.
The results are still very surprising, with large gaps in the dos with 0 contribution, ridiculous HOMO-LUMO gaps and no peaks in the empty orbitals (conduction band).
I think this may be a functional issue (LC-wPBEh), as PBE gives slightly more reasonable results.
However, with no documentation for the dos module, it is difficult to explore or solve. For example, I would like to change the range over which the dos is calculated, to extend into the conduction band (the program naturally spans a range which goes to just higher than the HOMO). Is there a way to do this?
Thanks,
Chris
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