[Wien] Transport property calcualtions

[Madhav Ghimire]

Thanks for the response. The paper PRB 83 184420 (2011) is really useful
for me to understand the transport properties. The difference between my
system and this system described in this paper is only its insulating state
and competing magnetic ground state. I will be glad to have few more
literatures/information based on similar type of calculations (if available)

On Mon, Nov 26, 2012 at 11:18 PM, Victor Pardo
<victorpardocastro at gmail.com>wrote:

>
> Our experience is that you do need the proper ground state in similar
> cases to what you describe. Check out, e.g. Figure 6 of our paper Phys. Rev
> B 83, 184420 (2011). You can see the thermopower of the FM solution has
> nothing to do with that of the AF solution we propose (both solutions being
> insulating in that case).
>
>
>
> On Fri, Nov 23, 2012 at 2:03 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at
> > wrote:
>
>> May depend on the system, but most likely you really need the correct
>> state.
>> A nonmagnetic or ferromagnetic calculation might be metallic ....
>>
>> Am 23.11.2012 09:08, schrieb Madhav Ghimire:
>>
>>> Dear Prof. Madsen, Prof. Blaha and wien users,
>>>
>>>       I intend to calculate the transport properties (thermal and
>>> electrical conductivity) of strongly correlated systems having
>>> antiferromagnetic (AFM) ground state.
>>> With the experimental parameters having small unit cell, it is not
>>> possible to find the AFM ground state so the systems needs to be expanded
>>> with supercell. The enlarged cell is
>>> computationally expensive even for scf convergence. So, My questions are,
>>>
>>> (i) Do I need to use the ground state structure file (of large unit
>>> cell) and its calculated results for the transport properties calculations
>>> or
>>> (ii) I can also use the Nonmagnetic or Ferromagnetic files (small unit
>>> cell) for transport property calculations  with Boltztrap code.
>>>
>>>
>
>
> Victor Pardo
>
>
> --
> Victor Pardo Castro            email: victor.pardo at usc.es
> Ramón y Cajal Fellow           Phone: +34 881813960
> Applied Physics Department     Universidade Santiago de Compostela - Spain
> http://spin04.usc.es/vpardo/index.htm
>
>
>
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