[Wien] need help

[Gavin Abo]

With regards to the number of latt-points per k-point (lpfac), which 
defines how dense the interpolated mesh should be [ 
http://arxiv.org/abs/cond-mat/0602203v1 ], you might want to have a look 
at the thesis titled "Grundlagen-Untersuchungen des Seebeck 
Koeffizienten der Clathrate Ba8ZnxGe46-x" by Rene Moser:

http://othes.univie.ac.at/17014/

On a separate note, it's a little late, but my condolences to those that 
knew Dr. Kohn [ https://en.wikipedia.org/wiki/Walter_Kohn ].

On 4/26/2016 1:10 AM, Fecher, Gerhard wrote:
> 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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