[Wien] Questions about difference electron density map

[Ding Peng]

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.tran at 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-bounces at zeus.theochem.tuwien.ac.at <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Ding Peng <ding.peng at monash.edu <mailto: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:
> 
> 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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