Thanks. On Tue, May 17, 2016 at 12:17 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote:
> Yes, this is one way of trying it. It may not always work, as the moments > may change back (either because of the interstitial, which you cannot flip > by this), or because it does not want to be in this state. > > You can also try directly in case.inst to select a configuration and hope > it survives the scf cycle. > > In many cases, DFT+U is necessary anyway. Then flip the case.dmats; x orb, > runsp -orbc; runsp -orb > > > > On 05/17/2016 08:33 AM, Yundi Quan wrote: > >> Hi, >> I want to calculate the magnetic exchange J. Is it a reasonable >> approximation to first converge to the desired magnetic state >> self-consistently and then swap the spin up charge with the spin down >> charge of a particular ion (case.valclmup, case.valclmdn and case.clmup, >> case.clmdn) and do runsp_lapw -i 1 once. The energy different divided by >> 2 (or whatever factor that comes from the Ising model) would give the >> magnetic exchange J. >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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