There have been several fixes and improvements to WIEN2k for spin orbit
calculations since version 17.1 as seen in the updates list:
http://susi.theochem.tuwien.ac.at/reg_user/updates/
It is likely highly recommended to use the WIEN2k 19.1 as well as apply
the fixes described in the mailing list archive.
I have the mailing list links to the spin orbit fixes (for init_so_lapw
and hfpara_lapw) listed in the README at:
https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1
On 10/2/2019 7:26 AM, Paresh Rout wrote:
Dear all,
I am doing SOC calculation in wien2k_17. I am getting some error in
between SCF calculation (around 9th or 10th cycle) as below.
> lapw2 -up -p -c -so (13:21:14) running LAPW2 in parallel mode
** LAPW2 crashed!
0.100u 0.064s 0:03.96 4.0% 0+0k 422+352io 8pf+0w
error: command
/sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara
-up -c -so uplapw2.def failed
> stop error
Could you please help me out with this?
Best regards,
Paresh
Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa <mailto:paresh.r...@kaust.edu.sa>
3231-WS13
------------------------------------------------------------------------
This message and its contents, including attachments are intended
solely for the original recipient. If you are not the intended
recipient or have received this message in error, please notify me
immediately and delete this message from your computer system. Any
unauthorized use or distribution is prohibited. Please consider the
environment before printing this email.
_______________________________________________
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
