The case.clmsum_sofile is just a temporary file created by initso_lapw from the normal (non-so) case.clmsum. (because in spin-polarized calculations symmetry could be reduced by so and some atomic positions could split into non-equivalent sites. Thus case.clmsup/up/dn files need to be modified to account for the additional non-equivalent atoms and this is stored temporarely in clmsum_so.

In WIEN2k it is ALWAYS case.clmsum which contains the density of an scf cycle, both, with or without spin-orbit.

Am 01.02.2016 um 08:13 schrieb 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

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

[yazdani@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


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