Re: [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@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

Majid


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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[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@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

Majid

This
email has been sent from a virus-free computer protected by Avast.
www.avast.com

<#DDB4FAA8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
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