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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