[Wien] need help

[Fecher, Gerhard]

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: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Rishi Singh [rishisingh79 at gmail.com]
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 <kcbhamu85 at gmail.com> wrote:
> 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 <rishisingh79 at gmail.com>
> wrote:
>
>> 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
>> _______________________________________________
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>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>
>
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