Dear Irina, I did not see this when I first answered your question, but now I do have the impression that you try to follow the experimentlists way to point the magnetization in some direction: you apply a field (of 9 T, from your SC Nb-magnet) along that direction. Note, however, that this will NOT work with Wien2k. There you fix the orientation of the moments during the initialisation procedure (in case.inso)!
Best regards, Martin On Tue, 26 Apr 2011 16:36:11 +0200, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote: > The "orb" step produces a file case.vorbup/dn, but this file is used > only when you specify -orb/-orbc for runsp. > > > > Am 20.04.2011 20:02, schrieb ????? ??????: >> Dear Dr.Blaha and WIEN2K users, >> >> May be, I have to specify my actions step by step. >> >> 1) After init.calc. I made case.inorb file with external field >> >> 3 2 0 >> BROYD 0.3 >> 2 1 2 >> 3 1 2 >> 9. >> 0. 0. 1. >> >> >> 2) Then I ran single program called "orb" >> >> 3) After that, I ran SCF calculations >> >> I think, that result of this calculations is in the SCF files. So I >> analysed SCF-files and I saw that total Energy almost the same as one >> in my previous calculations without external field. >> >> I'll be very pleased if anyone would tell me, what was wrong in my >> actions. >> >> Best regards, >> Irina >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik Universit?tsplatz 5 A-8010 Graz Austria Tel. +43-1-58801-13132 +43-316-380-8564
