[Wien] Transport property calcualtions

[Victor Pardo]

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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