you have to check what it is doing after the message `NON-CENTROSYMMETRIC. ADDING i'.
this is a regular message that it has found a noncentro structure (note: Wien gives itself a simmilar message somewhere during initialisation) did you calculate with SO ? in case, try first without and use the case.energy 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 > ------------------------------------------------------------------------ > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- ------------------------------------------------------------------------ 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 ------------------------------------------------------------------------ _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien