<div dir="ltr"><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/fe05d5e0943ec9375c41d1a90df6f4f6786795fb.png?u=3834765">Thank you so much for reply, professor Blaha. <br><br><div>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? </div><div><br></div><div>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)<br><br><br><br><br></div><br><div class="mt-signature">
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<span style="color:transparent;font-size:0">05/10/19, 10:02:28 PM</span>
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</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, May 10, 2019 at 2:22 PM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">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 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 [11-2] <br>
> direction is constantly crashing in LAPWDM. Last line of .dayfile follows:<br>
> <br>
> > lapwdm -up -p -c -so (10:34:32) running LAPWDM in 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 [111] <br>
> which finishes normally and [11-2] which constantly crashing. Any tips <br>
> on how to make it running?<br>
> <br>
> <br>
> <br>
> <br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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