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<div class="moz-cite-prefix">With regards to the number of
latt-points per k-point (lpfac), which defines how dense the
interpolated mesh should be [
<a class="moz-txt-link-freetext" href="http://arxiv.org/abs/cond-mat/0602203v1">http://arxiv.org/abs/cond-mat/0602203v1</a> ], you might want to have
a look at the thesis titled "Grundlagen-Untersuchungen des Seebeck
Koeffizienten der Clathrate Ba8ZnxGe46-x" by Rene Moser: <br>
<br>
<font color="#000099"><a class="moz-txt-link-freetext"
href="http://othes.univie.ac.at/17014/">http://othes.univie.ac.at/17014/</a></font><br>
<br>
On a separate note, it's a little late, but my condolences to
those that knew Dr. Kohn [
<a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Walter_Kohn">https://en.wikipedia.org/wiki/Walter_Kohn</a> ].<br>
<br>
On 4/26/2016 1:10 AM, Fecher, Gerhard wrote:<br>
</div>
<blockquote cite="mid:3a8ff032c1ee49bf822c700ca9d3b669@uni-mainz.de"
type="cite">
<pre wrap="">These are parameters you have to select for your calculation according to your needs and what you like to do
pleasecheck the short manual and the publication on BoltzTraP
you cannot find them in any Wien2k output
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: <a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Rishi Singh [<a class="moz-txt-link-abbreviated" href="mailto:rishisingh79@gmail.com">rishisingh79@gmail.com</a>]
Gesendet: Dienstag, 26. April 2016 04:23
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] need help
Thank u Dr Bhamu.
I want to know mostly about lower three points.
Kind regard
Dr rishi
On 4/25/16, Dr. K. C. Bhamu <a class="moz-txt-link-rfc2396E" href="mailto:kcbhamu85@gmail.com"><kcbhamu85@gmail.com></a> wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Dear Rishi
I dont know about below input but at the top:
0.38314 (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0
(unchanged) 120.0 (number of valence electrons from case.scf file)
Sincerely
Bhamu
------------------------------------------------
Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No. +91-9975238952
On Mon, Apr 25, 2016 at 11:49 PM, Rishi Singh <a class="moz-txt-link-rfc2396E" href="mailto:rishisingh79@gmail.com"><rishisingh79@gmail.com></a>
wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Dear wien users
I am interested to calculate the transport properties using BoltzTrap
via wien2k.
I installed Bolztrap successfully. When we run it in a folder we need
some values (given below) for a file named case.intrans which is
necessary. Plz help me by telling that from which files we Can find
these values. these values are mentioned in above file as
:
0.38314 0.0005 1.0 120.0 # Fermilevel (Ry), energygrid, energy
span around Fermilevel, number of electrons
5 # lpfac, number of latt-points per k-point
.15 # (efcut) energy range of chemical potential
-1. # energyrange of bands given individual DOS
output sig_xxx and dos_xxx (xxx is band number)
I will be highly obliged and thanks in advance.
Kind regard
Dr R P Singh</pre>
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