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"
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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Rishi Singh
[rishising...@gmail.com]
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
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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