[Wien] Help

[Rishi Singh]

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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