But sir<div>I think, Basic character should not be changed.</div><div><br></div><div>Kind regard</div><div>Rishi<br><br>On Monday, July 25, 2016, Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I guess you got wrong what BoltzTrap is calculating<br>
it is sigma/tau in the constant scattering time (tau) approach and not the pure conductivity (sigma).<br>
<br>
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.<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
Von: Wien [<a href="javascript:;" onclick="_e(event, 'cvml', 'wien-bounces@zeus.theochem.tuwien.ac.at')">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Rishi Singh [<a href="javascript:;" onclick="_e(event, 'cvml', 'rishisingh79@gmail.com')">rishisingh79@gmail.com</a>]<br>
Gesendet: Montag, 25. Juli 2016 08:00<br>
An: A Mailing list for WIEN2k users<br>
Betreff: [Wien] Help<br>
<br>
Dear Wien2k and Boltztrap users and Developers<br>
Greetings from me. Plz help me.<br>
I am working with Boltztrap using Wien2k.<br>
I used following steps<br>
1. SCF calculations have been converged with wien2k<br>
2. I copied case.struct and case.energy fro wien2k working directory of compound and pest into GdFe2 directory in Bolztrap test directory.<br>
2. Further, I copied x_trans and Boltztrap file along with case.intrans into same GdFe2 directory.<br>
3.case.intrans consist following<br>
<br>
WIEN Format of DOS. Either WIEN for to use WIEN like case.struct and case.energy or GENE for the<br>
<br>
file style output by SIESTA and ABINIT<br>
<br>
0 0 0 0.0 isetfermi idebug setgap gapchange isetfermi>0 set fermilevel to middle of<br>
<br>
gap idebug sets the level of output setgap=1 will force the gap to be<br>
<br>
gapchange (in Ry)<br>
<br>
0.55475 0.0005 0.4 240. Fermilevel (Ry), deltae, ecut, number of valence electrons deltae determines<br>
<br>
the stepsize of the DOS grid ecut gives the range around efermi in which the<br>
<br>
bands are included<br>
<br>
CALC CALC (calculate expansion coeff, Eq.(p1), NOCALC (read from file)<br>
<br>
5 lpfac, number of latt-points per k-point lpfac=5: five times as many R points<br>
<br>
are used as k points were input<br>
<br>
BOLTZ run mode (only BOLTZ is supported)<br>
<br>
.15 efcut. energy range of chemical potential around efermi that is used for<br>
<br>
integrals (Eqs.(p12-p15))<br>
<br>
800. 50. Tmax, temperature grid<br>
<br>
-1 Energyrange of bands given individual DOS output sig xxx and dos xxx (xxx is<br>
<br>
band number). Negative: no individual DOS.<br>
<br>
HISTO scheme to obtain DOS. HISTO/TETRA: histogram/thetrahedron[4] sampling 0<br>
<br>
0 0 0 0 τ -model. Not documented<br>
<br>
2 number of fixed dopings<br>
<br>
1E20 -1E20 fixed doping levels in cm−3<br>
<br>
I have made calculations for GdFe2 as example and got the results as given below<br>
<br>
4. I edited Fermi energy and number of electrons in this file corresponding to GdFe2 available in case.scf file in wien2k working directory<br>
5. using commands x_trans BoltzTrap and BoltzTrap BoltzTrap.def<br>
I got the results in case.trace file.<br>
<br>
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.<br>
Should i need change other values in case.intrans file (Plz tell which values and idea how to change that values)<br>
<br>
Plz help in where i am doing mistake.<br>
Thanks in advance<br>
<br>
<br>
Kind regard<br>
Rishi<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="javascript:;" onclick="_e(event, 'cvml', 'Wien@zeus.theochem.tuwien.ac.at')">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>