[Wien] SOC Error

[Paresh Rout]

Dear Prof. Marks:

Thank you for your reply. Unfortunately, I did not receive your email but
found your reply in wien archive.

After doing cat *error. I found the following error message
 'LAPW2' - can't open unit: 30

 'LAPW2' -        filename: Lu2NiIrO6.energysoup_21

**  testerror: Error in Parallel LAPW2
----------------------------------------------------------------
and found that the file *Lu2NiIrO6.energysoup_21* does not exist in the
working directory. I followed the procedure i.e first ran GGA+U calculation
which successfully ended and then initialized the SOC interactively
(initso_lapw). Please find case.day file
attached below. Kindly let me know if anything needs to be done.


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.rout at kaust.edu.sa
3231-WS13


On Wed, Oct 2, 2019 at 4:26 PM Paresh Rout <paresh.rout at kaust.edu.sa> 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.rout at kaust.edu.sa
> 3231-WS13
>

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