[Wien] Thermoelectric properties

[abderrazek khireddine]

Yes

بتاريخ 03‏/11‏/2018 17:14، كتب "Fecher, Gerhard" <fecher at uni-mainz.de>:

> Have a look at the program boltztrap
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
> abderrazek khireddine [aalarrkh at gmail.com]
> Gesendet: Samstag, 3. November 2018 10:11
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Thermoelectric properties
>
> Hi
> how calculated the properties thermoelectric by wien2k?
>
> بتاريخ 30‏/10‏/2018 10:04، كتب "Peter Blaha" <pblaha at theochem.tuwien.ac.at
> <mailto: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<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.
> tuwien.ac.at> <mailto:wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.
> theochem.tuwien.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
> --------------------------------------------------------------------------
> 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<mailto:blaha at theochem.tuwien.ac.at>
> WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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