[Wien] LAPWDM crashing on SOC calculation

[Tuvshin D]

 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:pblaha at 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.
>
> >   
> >   
> >   
> >   
> >   
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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  <mailto: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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> >  --  
> >  --------------------------------------------------------------------------
> >  Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> >  Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> >  Email: blaha at theochem.tuwien.ac.at
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>
> --  
>
>  P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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