<html><body><div id="edo-message"><div></div>Truly appreciate all fruitful advices. Learned quite few things today, it’ll help a lot in all my future WIEN2k calculations.</div><div id="edo-meta"></div><div id="edo-original"><div><br><br><blockquote type="cite" style="margin:1ex 0 0 0;border-left:1px #ccc solid;padding-left:0.5ex;"><div>On May 10, 2019 at 23:23, <<a href="mailto:pblaha@theochem.tuwien.ac.at">Peter Blaha</a>> wrote:<br><br></div><div><pre>> I run initso_lapw for both directions on saved scf job by choosing "I <br>> have SP case" (run symmetso). Should I then use new structure for SO <br>> calculations?<br><br>Yes of course. Please check previous posts on magnetocrystalline anisotropy.<br><br><br>> Also, how do I convert total energy with other results (eg. my system <br>> gives -85014 Ry which is over -1MeV, it had around -160eV on vasp)<br><br>VASP is a pseudopotential method and the energies are not comparable. <br>Anyway, the absolute value of a total energy is meaningless (change PBE <br>to LDA), only energy differences are important.<br><br>> <br>> <br>> <br>> <br>> <br>> Mailtrack <br>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> <br>> Sender notified by<br>> Mailtrack <br>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> <br>> 05/10/19, 10:02:28 PM <br>> <br>> <br>> On Fri, May 10, 2019 at 2:22 PM Peter Blaha <br>> <pblaha@theochem.tuwien.ac.at <mailto:pblaha@theochem.tuwien.ac.at>> wrote:<br>> <br>> Most likely, for M=(11-2) the symmetry is not correct anymore.<br>> <br>> Did you run initso (and symmetso) again for the new direction ?<br>> <br>> Or, better, do all directions with a "common" lower symmetry.<br>> <br>> PS: Otherwise, check erroro and outputdm* files for error messages.<br>> <br>> Am 10.05.2019 um 04:03 schrieb Tuvshin D:<br>> > Hello experts, i've been calculating MAE (Magnetic Anisotropy<br>> Energy)<br>> > with energy difference of [111] and [11-2] direction with SOC<br>> > calculation. Without U+ effect the MAE is found nicely, but with<br>> > inclusion of -orb tag the [111] direction is running normally but<br>> [11-2]<br>> > direction is constantly crashing in LAPWDM. Last line of .dayfile<br>> follows:<br>> ><br>> > > lapwdm -up -p -c -so (10:34:32) running LAPWDM in<br>> parallel mode<br>> > ** LAPWDM crashed!<br>> > error: command /home/tuvshin/WIEN2k/lapwdmcpara -up -c -so<br>> > uplapwdm.def failed<br>> ><br>> > > stop error<br>> ><br>> > Every input file (expect magnetization direction) is same between<br>> [111]<br>> > which finishes normally and [11-2] which constantly crashing. Any<br>> tips<br>> > on how to make it running?<br>> ><br>> ><br>> ><br>> ><br>> > Mailtrack<br>> ><br>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&><br>> <br>> > Sender notified by<br>> > Mailtrack<br>> ><br>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&><br>> <br>> > 05/10/19, 11:01:38 AM<br>> ><br>> ><br>> > _______________________________________________<br>> > Wien mailing list<br>> > Wien@zeus.theochem.tuwien.ac.at<br>> <mailto:Wien@zeus.theochem.tuwien.ac.at><br>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> > SEARCH the MAILING-LIST at:<br>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br>> ><br>> <br>> -- <br>> --------------------------------------------------------------------------<br>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>> Email: blaha@theochem.tuwien.ac.at<br>> <mailto:blaha@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at<br>> WWW:<br>> http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------<br>> <br>> <br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at><br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> SEARCH the MAILING-LIST at:<br>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br>> <br>> <br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br>> <br><br>-- <br><br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>Email: blaha@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at<br>WWW: http://www.imc.tuwien.ac.at/TC_Blaha<br>--------------------------------------------------------------------------<br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br></pre></div></blockquote></div></div></body></html>