I guess you got wrong what BoltzTrap is calculating it is sigma/tau in the constant scattering time (tau) approach and not the pure conductivity (sigma).
As electron-phonon, electron-magnon, etc. interactions or chemical disorder scattering are not included, you only see the contribution from the electron densities contributing to the conductivity. 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 Rishi Singh [rishising...@gmail.com] Gesendet: Montag, 25. Juli 2016 08:00 An: A Mailing list for WIEN2k users Betreff: [Wien] Help Dear Wien2k and Boltztrap users and Developers Greetings from me. Plz help me. I am working with Boltztrap using Wien2k. I used following steps 1. SCF calculations have been converged with wien2k 2. I copied case.struct and case.energy fro wien2k working directory of compound and pest into GdFe2 directory in Bolztrap test directory. 2. Further, I copied x_trans and Boltztrap file along with case.intrans into same GdFe2 directory. 3.case.intrans consist following WIEN Format of DOS. Either WIEN for to use WIEN like case.struct and case.energy or GENE for the file style output by SIESTA and ABINIT 0 0 0 0.0 isetfermi idebug setgap gapchange isetfermi>0 set fermilevel to middle of gap idebug sets the level of output setgap=1 will force the gap to be gapchange (in Ry) 0.55475 0.0005 0.4 240. Fermilevel (Ry), deltae, ecut, number of valence electrons deltae determines the stepsize of the DOS grid ecut gives the range around efermi in which the bands are included CALC CALC (calculate expansion coeff, Eq.(p1), NOCALC (read from file) 5 lpfac, number of latt-points per k-point lpfac=5: five times as many R points are used as k points were input BOLTZ run mode (only BOLTZ is supported) .15 efcut. energy range of chemical potential around efermi that is used for integrals (Eqs.(p12-p15)) 800. 50. Tmax, temperature grid -1 Energyrange of bands given individual DOS output sig xxx and dos xxx (xxx is band number). Negative: no individual DOS. HISTO scheme to obtain DOS. HISTO/TETRA: histogram/thetrahedron[4] sampling 0 0 0 0 0 τ -model. Not documented 2 number of fixed dopings 1E20 -1E20 fixed doping levels in cm−3 I have made calculations for GdFe2 as example and got the results as given below 4. I edited Fermi energy and number of electrons in this file corresponding to GdFe2 available in case.scf file in wien2k working directory 5. using commands x_trans BoltzTrap and BoltzTrap BoltzTrap.def I got the results in case.trace file. But problem is that As I got electrical conductivity and plot with temperature it is increasing with temperature while it should be decrease with increasing the temperature as GdFe2 have metallic character. Should i need change other values in case.intrans file (Plz tell which values and idea how to change that values) Plz help in where i am doing mistake. Thanks in advance Kind regard Rishi _______________________________________________ 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