Re: [Wien] case.intrans file
Dear Sadek For the intrans file you have to use your scf file, from where you have to take the Fermi energy as well as number of electrons. rgards sikander On Fri, Oct 16, 2015 at 7:42 AM, wrote: > Dear All, > I want to use the BoltzTrap to calculate the transport coefficient for > some compounds. So at first I tried to run it for the Bi2Te3 example. In > the Case.intrans, Bi2Te3.intrans, file in the third row we have to > insert the number of valence elctrons. I thought that we can get this > number from the case.inst, Bi2Te3.inst, file. But when I counted the > number of valence electrons in this file, Bi2Te3.inst , I found them > different from the number written in the Bi2Te3.intrans file that comes > with the BoltzTrap package,61 instead of 87. So my question is, how can > I get the number of valence electrons that must be inserted in the > case.intrans file for this case and hence for another cases? > Best regards > > > > ___ > 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 > ___ 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
Re: [Wien] case.intrans file
Maybe it is just the number of electrons in the occupied bands that are analysed, there may be some more "valence" bands below the energy window you can check it from the DOS by integrating it only from the bottom of the energy window up to the Fermi energy 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-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von hannan.sa...@uv.es [hannan.sa...@uv.es] Gesendet: Freitag, 16. Oktober 2015 16:42 An: A Mailing list for WIEN2k users Betreff: [Wien] case.intrans file Dear All, I want to use the BoltzTrap to calculate the transport coefficient for some compounds. So at first I tried to run it for the Bi2Te3 example. In the Case.intrans, Bi2Te3.intrans, file in the third row we have to insert the number of valence elctrons. I thought that we can get this number from the case.inst, Bi2Te3.inst, file. But when I counted the number of valence electrons in this file, Bi2Te3.inst , I found them different from the number written in the Bi2Te3.intrans file that comes with the BoltzTrap package,61 instead of 87. So my question is, how can I get the number of valence electrons that must be inserted in the case.intrans file for this case and hence for another cases? Best regards ___ 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 ___ 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