[Wien] Transport property calcualtions

[Peter Blaha]

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.
>
> Thanks in advance
>
> Madhav
>
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------