[Wien] case.clmsum_so and case.clmsum files

[Majid Yazdani]

Dear Wien2k authors and users

I‘m interested to study the topology of electron charge density of these
cases using the critic2 code.  To calculate the electronic structures, I
used the wien2k13.1 using the B3PW91 with alpha=0.2 and PBE-GGA
exchange-correlation functionals.   The spin polarization and spin-orbit
coupling (SOC) have been considered in these calculations. After
convergence the charge and stopping scf calculations, I compared the
case.clmsum  file generated within  PBE-GGA with that of generated within
B3PW91. They are very different.

However, the case.clmsum_so file within PBE-GGA is the same as that of
B3PW91:


[yazdani at cm3 diff]$ diff case.clmsum_so-B3PW91 case.clmsum_so-GGA

[yazdani at cm3 diff]$


Could you help me to know that why the case.clmsum_so files of GGA and
B3PW91 are similar while this is not the case for case.clmsum?

What is the difference of case.clmsum and case.clmsum_so?

Does Wien2k update the case.clmsum_so during the scf calculations?

If yes, why is the case.clmsum_so generated by GGA is the same as that of
B2PW91?

If No, what is the role of case.clmsum_so in the claculations?

Does Wien2k consider the SOC effects in generating the case.clmsum file?

Which file must be used for critic2 code if SOC is considered? case.clmsum
or case.clmsum_so?

Thanks for your helps

Sincerely Yours

Majid
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