[Wien] Error in BoltzTraP with non-centrosymmetric materials

[Fecher, Gerhard]

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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