[Wien] Help

[Rishi Singh]

But sir
I think, Basic character should not be changed.

Kind regard
Rishi

On Monday, July 25, 2016, Fecher, Gerhard <fecher at uni-mainz.de> wrote:

> 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 <javascript:;>] im
> Auftrag von Rishi Singh [rishisingh79 at gmail.com <javascript:;>]
> 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
>
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