[Wien] need help

[Rishi Singh]

Dear Wien and boltztrap users

 Good evening.
 I am working with boltztrap. I have installed it successfully. I have
a folder named LaMgTl. I have
 boltztrap (an executable file), x_trans, case.struct,case.energy and
case.intrans with auitable values in this
 folder. Case means LaMgTl.when I am running x_trans BoltzTrap in
terminal then it is giving
 stop error in factorization. Plz help in removing this problem. I will
 be highly obliged to u.Thanks in advance.
 Sincerely yours
 rishi

On 4/26/16, Fecher, Gerhard <fecher at uni-mainz.de> 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
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>
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