I answered already,
you do not calculate the conductivity !

Please read and understand for example the books of Ziman "Electrons and 
Phonons" and Mizutani "Electron Theory of Metals"


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
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Rishi Singh 
Gesendet: Mittwoch, 27. Juli 2016 07:36
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 

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 

                                                  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 

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 

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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