[Wien] LAPWDM crashing on SOC calculation

[Peter 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?

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.

> 
> 
> 
> 
> 
> Mailtrack 
> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> 
> 	Sender notified by
> Mailtrack 
> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> 
> 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?
>      >
>      >
>      >
>      >
>      > Mailtrack
>      >
>     <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&>
> 
>      >       Sender notified by
>      > Mailtrack
>      >
>     <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&>
> 
>      > 05/10/19, 11:01:38 AM
>      >
>      >
>      > _______________________________________________
>      > Wien mailing list
>      > Wien at zeus.theochem.tuwien.ac.at
>     <mailto:Wien at zeus.theochem.tuwien.ac.at>
>      > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>      > SEARCH the MAILING-LIST at:
>     http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>      >
> 
>     -- 
>     --------------------------------------------------------------------------
>     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
>     <mailto:blaha at theochem.tuwien.ac.at>    WIEN2k: http://www.wien2k.at
>     WWW:
>     http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
> 
> 
>     _______________________________________________
>     Wien mailing list
>     Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>     http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>     SEARCH the MAILING-LIST at:
>     http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 

                                       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
--------------------------------------------------------------------------