<br>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). <br>
<br><br><br><div class="gmail_quote">On Fri, Nov 23, 2012 at 2:03 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
May depend on the system, but most likely you really need the correct state.<br>
A nonmagnetic or ferromagnetic calculation might be metallic ....<br>
<br>
Am 23.11.2012 09:08, schrieb Madhav Ghimire:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Prof. Madsen, Prof. Blaha and wien users,<br>
<br>
I intend to calculate the transport properties (thermal and electrical conductivity) of strongly correlated systems having antiferromagnetic (AFM) ground state.<br>
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<br>
computationally expensive even for scf convergence. So, My questions are,<br>
<br>
(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<br>
(ii) I can also use the Nonmagnetic or Ferromagnetic files (small unit cell) for transport property calculations with Boltztrap code.<br>
<br></div></div></blockquote></blockquote><div><br><br><br>Victor Pardo<br><br><br>-- <br>Victor Pardo Castro email: <a href="mailto:victor.pardo@usc.es">victor.pardo@usc.es</a><br>Ramón y Cajal Fellow Phone: +34 881813960<br>
Applied Physics Department Universidade Santiago de Compostela - Spain<br><a href="http://spin04.usc.es/vpardo/index.htm">http://spin04.usc.es/vpardo/index.htm</a><br><br></div></div><br>