[Wien] Thermoelectric properties

[abderrazek khireddine]

Hi
how calculated the properties thermoelectric by wien2k?

ؚتاريخ 30‏/10‏/2018 10:04، كتؚ "Peter Blaha" <***@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:***@crimson.ua.edu>
> *发送时闎: *2018幎10月30日10:46
> *收件人: ****@zeus.theochem.tuwien.ac.at <mailto:***@zeus.theochem.tuw
> ien.ac.at>
> *䞻题: *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/***@zeus.theochem.tuwien.ac.at/msg15061.html
> https://www.mail-archive.com/***@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!
>
>
> _______________________________________________
> Wien mailing list
> ***@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi
> ***@zeus.theochem.tuwien.ac.at/index.html
>
>
--

P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: [phone] FAX: [phone]
Email: ***@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
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***@zeus.theochem.tuwien.ac.at/index.html

[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-***@zeus.theochem.tuwien.ac.at] im Auftrag von abderrazek khireddine [***@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" <***@theochem.tuwien.ac.at<mailto:***@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:***@crimson.ua.edu<mailto:***@crimson.ua.edu>>
*发送时间: *2018年10月30日10:46
*收件人: ****@zeus.theochem.tuwien.ac.at<mailto:***@zeus.theochem.tuwien.ac.at> <mailto:***@zeus.theochem.tuwien.ac.at<mailto:***@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/***@zeus.theochem.tuwien.ac.at/msg15061.html
https://www.mail-archive.com/***@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!


_______________________________________________
Wien mailing list
***@zeus.theochem.tuwien.ac.at<mailto:***@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/***@zeus.theochem.tuwien.ac.at/index.html


--

P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: [phone] FAX: [phone]
Email: ***@theochem.tuwien.ac.at<mailto:***@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
***@zeus.theochem.tuwien.ac.at<mailto:***@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/***@zeus.theochem.tuwien.ac.at/index.html

[Gavin Abo]

FYI, it is recommended to use the new version 2 of BoltzTraP (called
BoltzTraP2):

https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/

http://susi.theochem.tuwien.ac.at/events/ws2017/notes/Madsen-Transport-boltztrap.pdf

However, the old UserGuide and article for the old version 1.2.5 has
bits and pieces of information that you might find useful as a reference
when using BoltzTraP2:

https://www.imc.tuwien.ac.at//forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap/
(Download (v1.2.5) link -> BoltzTraP.tar.bz2 -> extract file
boltztrap-1.2.5\doc\UserGuide.pdf)

https://arxiv.org/abs/cond-mat/0602203v1

On 11/3/2018 10:14 AM, Fecher, Gerhard wrote:
> 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-***@zeus.theochem.tuwien.ac.at] im Auftrag von abderrazek khireddine [***@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?

[abderrazek khireddine]

Yes

ؚتاريخ 03‏/11‏/2018 17:14، كتؚ "Fecher, Gerhard" <***@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-***@zeus.theochem.tuwien.ac.at] im Auftrag von
> abderrazek khireddine [***@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?
>
> ؚتاريخ 30‏/10‏/2018 10:04، كتؚ "Peter Blaha" <***@theochem.tuwien.ac.at
> <mailto:***@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:***@crimson.ua.edu<mailto:***@crimson.ua.edu
> >>
> *发送时闎: *2018幎10月30日10:46
> *收件人: ****@zeus.theochem.tuwien.ac.at<mailto:***@zeus.theochem.
> tuwien.ac.at> <mailto:***@zeus.theochem.tuwien.ac.at<mailto:***@zeus.
> theochem.tuwien.ac.at>>
> *䞻题: *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/***@zeus.theochem.tuwien.ac.at/msg15061.html
> https://www.mail-archive.com/***@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!
>
>
> _______________________________________________
> Wien mailing list
> ***@zeus.theochem.tuwien.ac.at<mailto:***@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/
> ***@zeus.theochem.tuwien.ac.at/index.html
>
>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: [phone] FAX: [phone]
> Email: ***@theochem.tuwien.ac.at<mailto:***@theochem.tuwien.ac.at>
> WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> ***@zeus.theochem.tuwien.ac.at<mailto:***@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/
> ***@zeus.theochem.tuwien.ac.at/index.html
>
> _______________________________________________
> Wien mailing list
> ***@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/
> ***@zeus.theochem.tuwien.ac.at/index.html
>