[Wien] Error during NMR calculations

[sandeep Kumar]

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
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