[Wien] Questions about difference electron density map

[Tran, Fabien]

>From your output2, we can see that you discarded the states that are below -0.3 Ry

(the occupancy in the last column is zero for them) to calculate the electron density.

You have to check that the number of remaining electrons used to calculate the

valence electron density is the same as the number of electrons obtained from lstart to

create the valence electron density from superimposed ?atomic densities.


From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Ding Peng <ding.peng at monash.edu>
Sent: Saturday, May 2, 2020 1:11 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Questions about difference electron density map

Dear Prof Peter Blaha and other WIEN2k experts,

Many thanks for your advice. Your explanation is very clear and I can understand most of them. But I still get some questions to ask:
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By following your advices, I've checked the band ranges in output2 and they are :
 ?
 Compared to the information in case.scf1, I was thinking the Emin should be set slightly above the energy band 10, which is from -0.3524 to -0.2916 (please correct me if I'm wrong). Does that mean the Emin of the whole valence electrons should be set slightly above Emax of energy band 10, which is -0.2916?

Many thanks,
Ding?
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