subject:"\[Wien\] Thermoelectric properties"

Re: [Wien] Thermoelectric properties

2019-01-12 Thread Gavin Abo

Consider using BolzTraP version 2 [1] instead BolzTraP version 1.2.5.  I 
have seen no support (or limited support) for BolzTraP version 1.2.5.  
On the other hand, I have seen user support for BolzTraP2 in its Google 
group [2].


Regarding "x_trans: not found", probably you do not have x_trans in your 
PATH or you didn't specify the full path when using "x_trans 
BoltzTraP".  Did BolzTraP version 1.2.5 install correctly and were able 
to run the CoSb3 example (see [3])?


Regarding "gather_energy.p1: not found", it should be a lower case L in 
gather_energy.pl, but is looks like you used a numerical 1.  Also, the 
gather_energy.pl file has to either be moved to a folder in your PATH or 
you need to export the util folder in BolzTraP similar to exporting the 
src folder for x_trans [4].


If using gather_energy.pl, you might also need the gather_energy.patch [5].

[1] 
https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/

[2] https://groups.google.com/forum/#!forum/boltztrap
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11850.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13498.html

[5] https://github.com/gsabo/BoltzTraP-Patches/tree/master/1.2.5


On 1/12/2019 9:25 AM, abderrazek khireddine wrote:


Hello,

I am facing a problem and need your help.

I want to calculate thermoelectric property using BoltzTrap ,
but I have got this problem: "sh: 1: gather_energy.p1: not
found" and "sh: 1: x_trans: not found" at last

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Re: [Wien] Thermoelectric properties

2019-01-12 Thread abderrazek khireddine

Hello,
I am facing a problem and need your help.
I want to calculate thermoelectric property using BoltzTrap , but I have
got this problem: "sh: 1: gather_energy.p1: not found" and "sh: 1: x_trans:
not found" at last "can't read file//.../case.trace."
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Re: [Wien] Thermoelectric properties

2019-01-12 Thread aek boudali

Salem
est ce que vous parler le français, si oui je vous explique.
Réponse.
 

Le samedi 12 janvier 2019 à 17:26:51 UTC+1, abderrazek khireddine 
 a écrit :  
 
 

Hello,

I am facing a problem and need your help.

I want to calculate thermoelectric property using BoltzTrap , but I have got 
this problem: "sh: 1: gather_energy.p1: not found" and "sh: 1: x_trans: not 
found" at last 


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[Wien] Thermoelectric properties

2019-01-12 Thread abderrazek khireddine

Hello,

I am facing a problem and need your help.

I want to calculate thermoelectric property using BoltzTrap , but I have
got this problem: "sh: 1: gather_energy.p1: not found" and "sh: 1: x_trans:
not found" at last
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Re: [Wien] Thermoelectric properties

2018-11-03 Thread abderrazek khireddine

Yes

بتاريخ 03‏/11‏/2018 17:14، كتب "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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
> abderrazek khireddine [aalar...@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"  <mailto:pbl...@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:gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu
> >>
> *发送时间: *2018年10月30日10:46
> *收件人: *wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.
> tuwien.ac.at> <mailto:wien@zeus.theochem.tuwien.ac.at<mailto:wien@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!
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>
>
> --
>
>   P.Blaha
> --
> 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.at<mailto:bl...@theochem.tuwien.ac.at>
> WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>
> ___
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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> wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Thermoelectric properties

2018-11-03 Thread 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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von abderrazek 
khireddine [aalar...@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?

___
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Re: [Wien] Thermoelectric properties

2018-11-03 Thread 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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von abderrazek 
khireddine [aalar...@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" 
mailto:pbl...@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:gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu>>
*发送时间: *2018年10月30日10:46
*收件人: *wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at> 
<mailto:wien@zeus.theochem.tuwien.ac.at<mailto:wien@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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SEARCH the MAILING-LIST at:  
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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: bl...@theochem.tuwien.ac.at<mailto:bl...@theochem.tuwien.ac.at>
WIEN2k: http://www.wien2k.at
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[Wien] Thermoelectric properties

2018-11-03 Thread abderrazek khireddine

Hi
how calculated the properties thermoelectric by wien2k?

بتاريخ 30‏/10‏/2018 10:04، كتب "Peter Blaha" :

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 
> *发送时间: *2018年10月30日10:46
> *收件人: *wien@zeus.theochem.tuwien.ac.at  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!
>
>
> ___
> Wien mailing list
> Wien@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
> e...@zeus.theochem.tuwien.ac.at/index.html
>
>
-- 

  P.Blaha
--
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
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Thermoelectric properties

Re: [Wien] Thermoelectric properties

Re: [Wien] Thermoelectric properties

[Wien] Thermoelectric properties

Re: [Wien] Thermoelectric properties

Re: [Wien] Thermoelectric properties

Re: [Wien] Thermoelectric properties

[Wien] Thermoelectric properties

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