[Wien] Transport property calcualtions

Madhav Ghimire ghimire.mpg at gmail.com
Fri Nov 23 09:08:42 CET 2012


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
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