Problems while running SCF or other basic tasks

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#1 | Valence occupations datum

Sat Feb 04, 2023 3:18 am

Hi folks

In out.xml can I find something like site-projected occupations for valence states? If not, what post-processing do I need to do? I want to distinguish between e.g. Ti(III) and Ti(IV) in the converged density for a complex structure.

Ciao
Terry

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#2 | RE: Valence occupations datum

Mon Feb 06, 2023 3:12 pm (Last edited: Mon Feb 06, 2023 3:12 pm)

Dear Terry,

In the out.xml file you find tags "mtCharge" that show the s-, p-, d-, and f-projected charges in the MT spheres of each atom type. Furthermore if you calculate a band structure or a density of states, there are weights in the banddos.hdf file showing these projections energy- or even state-resolved. Does this already answer your question or do you need more?

Best, Gregor.

PS: For the data in the banddos.hdf file see that part of the documentation: https://www.flapw.de/MaX-6.0/documentation/banddosPlotting/

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#3 | RE: Valence occupations datum

Tue Feb 07, 2023 8:27 am

Yes, that's great. Thanks Gregor.

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There is no Fermi energy generated after the SCF calculation. � � nn.NE.ntype