[Wien] Help

[Fecher, Gerhard]

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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Rishi Singh [rishisingh79 at 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