selected orbitals and execute "x lstart"
> without -sigma. "x lstart -sigma" is used to generate case.sigma with all
> semicore/valence orbitals without having to replace all N by P in case.inst.
>
>
>
> ------
> *From:* Wien on b
e the spikes of the two
> densities should cancel such that the difference can be integrated easily.
> 2) There is no particular problem at the edge of the cell. But, by
> integrating one should not count twice the same points: those which are on
> the opposite planes of the cell.
>
u can
> do that by specifying
> DIFF ADD
> at the 6th line of case.in5(c). See Sec. 8.14.3 of the user's guide for
> explanation.
>
> From: Wien on behalf of Ding Peng
>
> Sent: Saturday, May 2, 2020 6:41 PM
> To: A Mailing list for WIEN2k users
> Subject: Re:
t;Energy to separate semicore and valence states" seems to be a prediction
> of what it means.
>
>
> From: Wien on behalf of Ding
> Peng
> Sent: Saturday, May 2, 2020 5:23 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Questions about difference electron
> 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 <ma
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 :
P
ere are indeed two big
> purple lobs,
> but this may be different in another plane. As Peter B. mentioned, Ti
> looses electrons
> compared to the free atom (see Table II).
>
> FT
>
> ____
> From: Wien on behalf of Ding
> Peng
>
of
> nearly zero difference-density. These interstitial charge, however, cannot be
> easily and uniquely attributed to specific atoms and can stem from all
> delocalized wave functions (Ti-4s, Co-4s, Sb-5p - see Table I abould
> "localized 3d" and delocalized sp electrons).
>
>
Dear Wien2k experts,
I'm reading the latest publication for Wien2k (P. Blaha, K.Schwarz, F. Tran, R.
Laskowski, G.K.H. Madsen and L.D. Marks, J. Chem. Phys. 152, 074101 (2020)) and
confused about the figure showing the difference charge density of TiCoSb
(Figure 9 in the paper). I noticed that
ses, the "automatic" procedure with "x lstart -sigma" may
> not work. Take a Ce-oxide, there will be O-2s states at LOWER energy
> than these Ce-5p states and you CANNOT select an EMIN, which "keeps" the
> O-2s but cuts away the Ce-5p. In such cases you hav
Dear WIEN2k experts,
I am trying to calculate the difference electron density of CeB6, which has a
space group of Pm-3m, by WIEN2k (16.04). After I finished running SCF cycles (I
used non-magnetic calculation GGA+U calculation, runsp_c_lapw, by forcing the
magnetic moment in a spin-polarised se
Dear Wien2k Users and experts,
I am runnning wien2k version 16.0 on my Linux PC with operating system
ubuntu 16.04LTS, Intel fortran compiler and Intel MKL library. The purpose
of my calculations is to extract the complete form of X-ray structure
factors from case.clmsum by lapw3.
The case I use
Dear Wien2k Users and experts,
I am runnning wien2k version 16.0 on my Linux PC with operating system
ubuntu 16.04LTS, Intel fortran compiler and Intel MKL library. The purpose
of my calculations is to get X-ray structure factors Fg from case.clmsum by
lapw3.
In order to calculate the X-ray struc
> It should work, however, you must select "VAL", as the R2V files are
> normalized in the same way as the clmval files, while the clmsum ("TOT")
> files have a different normalization.
>
> Am 23.09.2017 um 11:42 schrieb Ding Peng:
>> Dear Wien2k users,
&
Dear Wien2k users,
I am runnning wien2k version 16.0 on my Linux PC with operating system ubuntu
16.04LTS, Intel fortran compiler and Intel MKL library. The purpose of my
calculations is to get electron structure factors Vg from the coulomb
potentials. I am running Cu.struct, which is the case
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