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 or there is other way to see the results present case.trace Plz help in where i am doing mistake. Thanks in advance Kind regard
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