[Wien] Error during NMR calculations

[sandeep Kumar]

Dear Prof. Peter Blaha and Gavin Abo,

Thanks for your response and suggestions! I will try to resolve it. By the
way, I have tried NMR calculation on other material (containing 56 atoms)
using same way and it works well for NMR calculations in parallel mode.

Regards

Sandeep



On Tue, Sep 11, 2018 at 6:10 PM sandeep Kumar <sandeepk.phy at gmail.com>
wrote:

> Dear Prof. Peter Blaha and WIEN2k Users,
>
> I got an error when I was trying to calculate the NMR chemical shift of
> all atoms in NaCaPO4.  The scf finished nicely (in parallel mode),
> but when I did "x_nmr_lapw -p " (after "x_nmr_lapw -mode in1 -focus O"),
> I got  errors.  Howver, nmr_q0 was created and I got an errors in LAPW1.
> The error was below:
>
> **  Error in Parallel LAPW1
> **  LAPW1 STOPPED at Tue Sep 11 16:52:39 IDT 2018
> **  check ERROR FILES!
>   Error in LAPW1
>
> and the output details are:
>
> klist  ....  ready
>
> nmr:  klists     .... done
>
> cd ./nmr_q0  ...  x lapw1 -nmr  -c -p     -scratch ./
>  starting parallel lapw1 at Tue Sep 11 08:28:54 IDT 2018
> ->  starting parallel LAPW1 jobs at Tue Sep 11 08:28:54 IDT 2018
> running LAPW1 in parallel mode (using .machines)
> 6 number_of_parallel_jobs
> [1] 659
> [2] 711
> [3] 787
> [4] 863
> [5] 976
> [6] 1051
>      exciton10(1) 13730.809u 51.902s 4:03:10.73 94.46%      0+0k 0+0io
> 0pf+0w
>      exciton10(1) 13665.578u 70.931s 8:16:25.69 46.12%      0+0k 0+0io
> 0pf+0w
>      exciton10(1) 4.504u 15.270s 2:27.88 13.37%      0+0k 0+0io 0pf+0w
>      exciton10(1) 13839.711u 66.818s 8:22:41.08 46.11%      0+0k 0+0io
> 0pf+0w
>      exciton10(1) 13835.693u 70.164s 8:23:41.55 46.01%      0+0k 0+0io
> 0pf+0w
>      exciton10(1) 13437.276u 54.243s 6:43:58.23 55.66%      0+0k 0+0io
> 0pf+0w
>    Summary of lapw1para:
>    exciton10     k=6     user=68513.6    wallclock=2294.88
> **  LAPW1 crashed!
> 1.164u 2.922s 8:24:14.40 0.0%   0+0k 27024+1952io 235pf+0w
> error: command   /home/qnt/sandeep/CODES/WIEN2k_18.1_libxc/lapw1cpara -c
> lapw1.def   failed
>
> stop error
>
>
> Please suggest me what should I do in this case. I would be thankful to
> you.
>
> Thanks
>
> Sandeep
>
>
> --
> Dr. Sandeep Kumar (Postdoctoral Research Fellow)
> Institute for Nanotechnology & Advanced Materials,
> Department of Chemistry,
> Bar-Ilan University, Ramat-Gan 52900, Israel
>
>

-- 
Dr. Sandeep Kumar (Postdoctoral Research Fellow)
Institute for Nanotechnology & Advanced Materials,
Department of Chemistry,
Bar-Ilan University, Ramat-Gan 52900, Israel
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