Thank you so much for reply, professor Blaha. I run initso_lapw for both directions on saved scf job by choosing "I have SP case" (run symmetso). Should I then use new structure for SO calculations?
Also, how do I convert total energy with other results (eg. my system gives -85014 Ry which is over -1MeV, it had around -160eV on vasp) [image: Mailtrack] <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> Sender notified by Mailtrack <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> 05/10/19, 10:02:28 PM On Fri, May 10, 2019 at 2:22 PM Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Most likely, for M=(11-2) the symmetry is not correct anymore. > > Did you run initso (and symmetso) again for the new direction ? > > Or, better, do all directions with a "common" lower symmetry. > > PS: Otherwise, check erroro and outputdm* files for error messages. > > Am 10.05.2019 um 04:03 schrieb Tuvshin D: > > Hello experts, i've been calculating MAE (Magnetic Anisotropy Energy) > > with energy difference of [111] and [11-2] direction with SOC > > calculation. Without U+ effect the MAE is found nicely, but with > > inclusion of -orb tag the [111] direction is running normally but [11-2] > > direction is constantly crashing in LAPWDM. Last line of .dayfile > follows: > > > > > lapwdm -up -p -c -so (10:34:32) running LAPWDM in parallel > mode > > ** LAPWDM crashed! > > error: command /home/tuvshin/WIEN2k/lapwdmcpara -up -c -so > > uplapwdm.def failed > > > > > stop error > > > > Every input file (expect magnetization direction) is same between [111] > > which finishes normally and [11-2] which constantly crashing. Any tips > > on how to make it running? > > > > > > > > > > Mailtrack > > < > https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> > > > Sender notified by > > Mailtrack > > < > https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> > > > 05/10/19, 11:01:38 AM > > > > > > _______________________________________________ > > 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 > > > > -- > -------------------------------------------------------------------------- > 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/tc_blaha------------------------------------------------------------------------- > > _______________________________________________ > 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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