Have a look at the program boltztrap Ciao Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von abderrazek khireddine [aalar...@gmail.com] Gesendet: Samstag, 3. November 2018 10:11 An: A Mailing list for WIEN2k users Betreff: [Wien] Thermoelectric properties Hi how calculated the properties thermoelectric by wien2k? بتاريخ 30/10/2018 10:04، كتب "Peter Blaha" <pbl...@theochem.tuwien.ac.at<mailto:pbl...@theochem.tuwien.ac.at>>: The symmetry operations listed in case.outputkgen have no meaning. They are a leftover from an ancient version. Use the ones in case.struct (or case.outputs or case.outputsgroup) On 10/30/18 6:11 AM, 姜若诗 wrote: Thank you for your answer.I still have a question.why the rotation symmetry matrix of case.struct and of case.outputkgen is different?Is the rotation symmetry matrix of the case.outputkgen is in k-space? *发件人: *Gavin Abo <mailto:gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu>> *发送时间: *2018年10月30日10:46 *收件人: *wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at> <mailto:wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>> *主题: *Re: [Wien] something about the soc Type A should mean preserve symmetry, while Type B should be time inversion of the symmetry: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15061.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14326.html On 10/29/2018 7:57 PM, 姜若诗wrote: Could anyone tell me what the meaning of the type A and type B in the case.struct after spin-orbital coupling?Thank you very much! _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at<mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html