[Wien] Questions about difference electron density map

[Ding Peng]

Dear Dr Fabien Tran,

Thanks for your reply. Very clear explanation as it is always.

I got another question about the difference charge density calculation.
For magnetic materials (including ferromagnetic, anti ferromagnetic or
quadrupolar-antiferromagntic materials etc.), what I can think of to
calculate the difference charge density is

1) calculate the valence charge density (option “rho”) for spin-up
electrons (x lapw5 -up)

2) calculate the valence charge density (Option “rho” for spin-down
electrons (x lapw5 -dn)

3) sum 1 and 2 and subtract them by the superposed atomic valence densities
(option “Over”.


Can I ask if this is correct way to do the calculation of the difference
charge density for magnetic materials? and also if there is an automatic
option to directly calculate it in Wien2k “, just like option “Diff” for
non-magnetic materials ?

Many thanks,
Ding

On Sun, 3 May 2020 at 12:16 am, Tran, Fabien <fabien.tran at tuwien.ac.at>
wrote:

> As I already said in my previous email, the last column is the occupancy.
> An occupancy of zero means that the corresponding band is not included
> in the valence electron density (stored case.clmval, that is used for
> plotting).
> "Energy to separate semicore and valence states​" seems to be a prediction
> of what it means.
>
>
> 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 5:23 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Questions about difference electron density map
>
> 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>  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:
>
>
>
>
>
> 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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