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
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