[Wien] Error in BoltzTraP with non-centrosymmetric materials

EGUCHI Gaku geguchi at scphys.kyoto-u.ac.jp
Sun Feb 12 07:33:21 CET 2012


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

-- 
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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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