These are parameters you have to select for your calculation according to your needs and what you like to do pleasecheck the short manual and the publication on BoltzTraP you cannot find them in any Wien2k output
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 Rishi Singh [rishising...@gmail.com] Gesendet: Dienstag, 26. April 2016 04:23 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] need help Thank u Dr Bhamu. I want to know mostly about lower three points. Kind regard Dr rishi On 4/25/16, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Dear Rishi > > I dont know about below input but at the top: > 0.38314 (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0 > (unchanged) 120.0 (number of valence electrons from case.scf file) > > Sincerely > Bhamu > > > ------------------------------------------------ > Dr. K. C. Bhamu > (UGC-Dr. D. S. Kothari Postdoc Fellow) > Department of Physics > Goa University, Goa-403 206 > India > Mob. No. +91-9975238952 > > On Mon, Apr 25, 2016 at 11:49 PM, Rishi Singh <rishising...@gmail.com> > wrote: > >> Dear wien users >> >> I am interested to calculate the transport properties using BoltzTrap >> via wien2k. >> I installed Bolztrap successfully. When we run it in a folder we need >> some values (given below) for a file named case.intrans which is >> necessary. Plz help me by telling that from which files we Can find >> these values. these values are mentioned in above file as >> : >> 0.38314 0.0005 1.0 120.0 # Fermilevel (Ry), energygrid, energy >> span around Fermilevel, number of electrons >> >> >> 5 # lpfac, number of latt-points per k-point >> >> >> .15 # (efcut) energy range of chemical potential >> >> >> -1. # energyrange of bands given individual DOS >> output sig_xxx and dos_xxx (xxx is band number) >> >> I will be highly obliged and thanks in advance. >> >> Kind regard >> Dr R P Singh >> _______________________________________________ >> 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 _______________________________________________ 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
