Re: [Wien] LAPWDM crashing on SOC calculation

2019-05-10 Thread 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,   (mailto:pbl...@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  
> >   mailto:pbl...@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
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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: bl...@theochem.tuwien.ac.at
> >     WIEN2k: http://www.wien2k.at
> >  WWW:
> >  
> > http://www.imc.tuwien.ac.at/tc_blaha-
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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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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Re: [Wien] LAPWDM crashing on SOC calculation

2019-05-10 Thread 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.








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On Fri, May 10, 2019 at 2:22 PM Peter Blaha 
mailto:pbl...@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
 >



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 > 05/10/19, 11:01:38 AM
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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: bl...@theochem.tuwien.ac.at
    WIEN2k: http://www.wien2k.at
WWW:

http://www.imc.tuwien.ac.at/tc_blaha-


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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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Re: [Wien] LAPWDM crashing on SOC calculation

2019-05-10 Thread 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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On Fri, May 10, 2019 at 2:22 PM Peter Blaha 
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
> > <
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> >   Sender notified by
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>
> > 05/10/19, 11:01:38 AM
> >
> >
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> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:
>
> http://www.imc.tuwien.ac.at/tc_blaha-
>
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Re: [Wien] LAPWDM crashing on SOC calculation

2019-05-09 Thread 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
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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[Wien] LAPWDM crashing on SOC calculation

2019-05-09 Thread 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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