Dear Dr Fabien Tran, Thanks for your reply. Actually, I set the Emin as -0.2 Ry, which means I discarded the states that are below -0.2 Ry. Could I ask you if the last number of the "band lines" is the occupancy? If it is 0.0000000D+00 (double precision of 0), does it mean that the corresponding band is included as the valence state? Also I noticed there is a line "Energy to separate semicore and valence states: -3.971792594507138E-002". Could I ask if the value "-3.971792594507138E-002" in this line the predicted Emin by Wien2k?
Sorry for asking so many questions in this email. Best regards, Ding > On 2 May 2020, at 10:12 pm, Tran, Fabien <fabien.t...@tuwien.ac.at> wrote: > > 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-boun...@zeus.theochem.tuwien.ac.at > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Ding Peng > <ding.p...@monash.edu <mailto:ding.p...@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: > > 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 > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
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