[Wien] case.clmsum_so and case.clmsum files

[Peter Blaha]

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
> 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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-- 
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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
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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