[Wien] LAPWDM crashing on SOC calculation

[Tuvshin D]

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)





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05/10/19,
10:02:28 PM

On Fri, May 10, 2019 at 2:22 PM Peter Blaha <pblaha at 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?
> >
> >
> >
> >
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> > 05/10/19, 11:01:38 AM
> >
> >
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> --
> --------------------------------------------------------------------------
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