Dear Wien and boltztrap users Good evening. I am working with boltztrap. I have installed it successfully. I have a folder named LaMgTl. I have boltztrap (an executable file), x_trans, case.struct,case.energy and case.intrans with auitable values in this folder. Case means LaMgTl.when I am running x_trans BoltzTrap in terminal then it is giving stop error in factorization. Plz help in removing this problem. I will be highly obliged to u.Thanks in advance. Sincerely yours rishi
On 4/26/16, Fecher, Gerhard <fec...@uni-mainz.de> wrote: > 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 > _______________________________________________ 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