But sir I think, Basic character should not be changed. Kind regard Rishi
On Monday, July 25, 2016, Fecher, Gerhard <[email protected]> wrote: > 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 [[email protected] <javascript:;>] im > Auftrag von Rishi Singh [[email protected] <javascript:;>] > 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 > [email protected] <javascript:;> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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