[Wien] LAPWDM crashing on SOC calculation

[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?




[image: Mailtrack]

Sender
notified by
Mailtrack

05/10/19,
11:01:38 AM
___
Wien mailing list
Wien@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

Re: [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?





Mailtrack 
 
	Sender notified by
Mailtrack 
 
05/10/19, 11:01:38 AM 	



___
Wien mailing list
Wien@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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


___
Wien mailing list
Wien@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