[Wien] Calculation of Electron Structure Factor by lapw3

[Peter Blaha]

Yes, of course the negative sign and the convention about the factor 2 
PI is not considered when one uses a program which was designed 
originally for X-ray structure factors.

On 10/02/2017 09:41 AM, Ding Peng wrote:
> Dear Peter,
>
> Many thanks for your answers. I have followed your instructions and find that the value of electron structure factor Vg derived directly from case.vcoul is approximately -2pi times of the actual value of Vg.
>
> Regards,
> Ding
>
>> On 23 Sep 2017, at 11:21 pm, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
>>
>> 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,
>>> 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 of the elementary copper. According to the userguide, the component program lapw3 has the functionality to convert the electron density, contained in the file case.clmsum, to X-ray structure factors, Fg, as the electron density is the Fourier sum of the X-ray structure factors corresponding to different scattering vector g.
>>> Also I have noticed that Wien2k can generate real coulomb potential, contained in the file case.vcoul, by setting "R2V" in case.in0. Similar to the definition of X-ray structure factor, the coulomb potential can also be expressed as the Fourier sum of the electron structure factors, Vg, corresponding to different scattering vector g.
>>> With this idea in my mind, I copy the content of the file case.vcoul into the file case.clmsum, and expect to get electron structure factors via lapw3. But unfortunately, the generated electron structure factors are completely wrong compared to the electron structure factors converted from X-ray structure factors by Mott formula. I don't know if it is wrong to generate electron structure factors with lapw3 by directly copying case.vcoul to case.clmsum.
>>> Thank you for your help!
>>> Best regards,
>>> Ding
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>>
>> --
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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>
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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