[Wien] Thermoelectric properties

[abderrazek khireddine]

Hi
how calculated the properties thermoelectric by wien2k?

بتاريخ 30‏/10‏/2018 10:04، كتب "Peter Blaha" <pblaha at theochem.tuwien.ac.at>:

The symmetry operations listed in case.outputkgen have no meaning. They are
a leftover from an ancient version.

Use the ones in case.struct (or case.outputs or case.outputsgroup)


On 10/30/18 6:11 AM, 姜若诗 wrote:

> Thank you for your answer.I still have a question.why the rotation
> symmetry matrix of case.struct and of case.outputkgen is different?Is the
> rotation symmetry matrix of the case.outputkgen is in k-space?
>
> *发件人: *Gavin Abo <mailto:gsabo at crimson.ua.edu>
> *发送时间: *2018年10月30日10:46
> *收件人: *wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuw
> ien.ac.at>
> *主题: *Re: [Wien] something about the soc
>
>
> Type A should mean preserve symmetry, while Type B should be time
> inversion of the symmetry:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15061.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14326.html
>
> On 10/29/2018 7:57 PM, 姜若诗wrote:
>
> Could anyone tell me what the meaning of the type A and type B in the
> case.struct after spin-orbital coupling?Thank you very much!
>
>
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-- 

                                      P.Blaha
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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/TC_Blaha
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