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 <pbl...@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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Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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