[Wien] Error in BoltzTraP with non-centrosymmetric materials

[EGUCHI Gaku]

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
------------------------------------------------------------------------