[Wien] Thermoelectric properties

[Fecher, Gerhard]

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
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