[Wien] Error in BoltzTraP with non-centrosymmetric materials

[EGUCHI Gaku]

Dear Dr. Gerhard.

>Did you switch to CALC in intrans or did you stay with NOCALC ?

This was the cause! It worked after changing NOCALC --> CALC.

Thank you very very much.

Best,
Gaku


(12/02/13 21:29), Fecher, Gerhard wrote:
> Did you switch to CALC in intrans or did you stay with NOCALC ?
>
> I guess its clear what the latter means.
>
> Ciao
> Gerhard
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von"EGUCHI Gaku [geguchi at scphys.kyoto-u.ac.jp]
> Gesendet: Montag, 13. Februar 2012 13:02
> An: wien at zeus.theochem.tuwien.ac.at
> Betreff: Re: [Wien] Error in BoltzTraP with non-centrosymmetric materials
>
> Dear Fecher Gerhard,
>
> I appreciate your reply, and it's really helpful for me. I understood
> the error would
> not come from the inversion symmetry lacking.
>
> I've used k=4000 and I think it's not so large. Along with a manual, I
> put the
> .energyso and .struct file into a folder with .intrans file, then executed
> BoltzTraP. The .intrans file was copied from tests/Bi2Te3 and only the Fermi
> level was changed.  Several files were generated, but the process seemed
> to stop
> with the message `NON-CENTROSYMMETRIC. ADDING i'.
> The .engre file was empty and I felt it's strange.
>
> The test run with examples were successful, so the installation would be
> fine.
>
> I might have to change the .intrans file which I didn't notice. I'm so
> sorry to bother
> you, but if you have any comments or know howto, could you tell me?
>
> Thanks in advance,
> Gaku Eguchi
>
> (12/02/13 15:19), Fecher, Gerhard wrote:
>> I was calculating many compounds with non-centrosymmetric structure but did not encounter problems.
>>
>> Did you use a very large number of k-points ? the number of points generated by kgen is, indded, higher for non-centrosymmetric structures
>> May be there was some restriction, but I don't remember.
>>
>> Can you check with a more simple non-centrosymmetric example (something with Zincblende structure)
>> and if it works increase the number of k-points in steps (rerun only lapw1c to have the energy files)
>>
>> Last not least: all inputs are correct ?
>>
>> Ciao
>> Gerhard
>>
>>
>>
>> ====================================
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> ________________________________________
>> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von"EGUCHI Gaku [geguchi at scphys.kyoto-u.ac.jp]
>> Gesendet: Sonntag, 12. Februar 2012 07:33
>> An: A Mailing list for WIEN2k users
>> Betreff: [Wien] Error in BoltzTraP with non-centrosymmetric materials
>>
>> Sorry for having a mistake with the title of the latest mail,
>>
>> Recently I installed BoltzTraP to calculate the transport values of
>> CaIrSi3, but I encountered the following message at the end of
>> case.outputtrans and cannot get the transport properties:
>> ==============  End WIEN interface         ===============
>>     Input file read successfully
>>     NON-CENTROSYMMETRIC. ADDING i.
>>
>>
>> The case.outputtrans of CoSb3 (an example in tests/) is
>> ==============  End WIEN interface         ===============
>>     Input file read successfully
>>     Finally! Starting Boltzmann calculation!
>>     Calling DOS.
>>
>> I don't know why the program does not work in the case of
>> non-centrosymmetric
>> compounds, but if someone knows how to deal with it, could you tell me?
>>
>> Thanks in advance,
>> Gaku Eguchi
>>
>> --
>> ------------------------------------------------------------------------
>> Gaku Eguchi
>> Department of Physics, Graduate School of Science, Kyoto University
>> Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
>> Laboratory  TEL   : +81-75-753-3744
>> E-mail : geguchi at scphys.kyoto-u.ac.jp
>> http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
>> ------------------------------------------------------------------------
>>
>>
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>>
>
> --
> ------------------------------------------------------------------------
> Gaku Eguchi
> Department of Physics, Graduate School of Science, Kyoto University
> Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
> Laboratory  TEL   : +81-75-753-3744
> E-mail : geguchi at scphys.kyoto-u.ac.jp
> http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
> ------------------------------------------------------------------------
>
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-- 
------------------------------------------------------------------------
Gaku Eguchi
Department of Physics, Graduate School of Science, Kyoto University
Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
Laboratory  TEL   : +81-75-753-3744
E-mail : geguchi at scphys.kyoto-u.ac.jp
http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
------------------------------------------------------------------------