Truly appreciate all fruitful advices. Learned quite few things today, it’ll help a lot in all my future WIEN2k calculations.
> > On May 10, 2019 at 23:23, <Peter Blaha > (mailto:pbl...@theochem.tuwien.ac.at)> wrote: > > > > > 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? > > Yes of course. Please check previous posts on magnetocrystalline anisotropy. > > > > 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) > > VASP is a pseudopotential method and the energies are not comparable. > Anyway, the absolute value of a total energy is meaningless (change PBE > to LDA), only energy differences are important. > > > > > > > > > > > > > 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 <mailto: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 > > <mailto: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 > > <mailto: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 <mailto: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 > > > > > > _______________________________________________ > > 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/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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