[Wien] LAPWDM crashing on SOC calculation

[Peter Blaha]

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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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