<div dir="ltr"><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/17ad9f4be729643fcb2c6b354a52f6c1e0d0b16d.png?u=2844509"><div></div>Dear Prof. Peter Blaha and Gavin Abo,<div><br></div><div>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. </div><div><br></div><div>Regards</div><div><br></div><div>Sandeep<br><br><br></div></div><br><div class="gmail_quote"><div dir="ltr">On Tue, Sep 11, 2018 at 6:10 PM sandeep Kumar <<a href="mailto:sandeepk.phy@gmail.com">sandeepk.phy@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><img width="0" height="0" class="m_-332198765897221832mailtrack-img" alt="" style="display:flex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div></div><div>Dear Prof. Peter Blaha and WIEN2k Users,</div><div><br></div><div><div>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), </div><div>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:</div></div><div><br></div><div><div>** Error in Parallel LAPW1</div><div>** LAPW1 STOPPED at Tue Sep 11 16:52:39 IDT 2018</div><div>** check ERROR FILES!</div><div> Error in LAPW1</div></div><div><br></div><div>and the output details are:</div><div><br></div><div>klist .... ready</div><div><br></div><div>nmr: klists .... done</div><div><br></div><div>cd ./nmr_q0 ... x lapw1 -nmr -c -p -scratch ./</div><div> starting parallel lapw1 at Tue Sep 11 08:28:54 IDT 2018</div><div>-> starting parallel LAPW1 jobs at Tue Sep 11 08:28:54 IDT 2018</div><div>running LAPW1 in parallel mode (using .machines)</div><div>6 number_of_parallel_jobs</div><div>[1] 659</div><div>[2] 711</div><div>[3] 787</div><div>[4] 863</div><div>[5] 976</div><div>[6] 1051</div><div> exciton10(1) 13730.809u 51.902s 4:03:10.73 94.46% 0+0k 0+0io 0pf+0w</div><div> exciton10(1) 13665.578u 70.931s 8:16:25.69 46.12% 0+0k 0+0io 0pf+0w</div><div> exciton10(1) 4.504u 15.270s 2:27.88 13.37% 0+0k 0+0io 0pf+0w</div><div> exciton10(1) 13839.711u 66.818s 8:22:41.08 46.11% 0+0k 0+0io 0pf+0w</div><div> exciton10(1) 13835.693u 70.164s 8:23:41.55 46.01% 0+0k 0+0io 0pf+0w</div><div> exciton10(1) 13437.276u 54.243s 6:43:58.23 55.66% 0+0k 0+0io 0pf+0w</div><div> Summary of lapw1para:</div><div> exciton10 k=6 user=68513.6 wallclock=2294.88</div><div>** LAPW1 crashed!</div><div>1.164u 2.922s 8:24:14.40 0.0% 0+0k 27024+1952io 235pf+0w</div><div>error: command /home/qnt/sandeep/CODES/WIEN2k_18.1_libxc/lapw1cpara -c lapw1.def failed</div><div><br></div><div>stop error</div><div><br></div><div><br></div><div>Please suggest me what should I do in this case. I would be thankful to you.</div><div><br></div><div>Thanks</div><div><br></div><div>Sandeep</div><div><br></div><div><br></div>-- <br><div dir="ltr" class="m_-332198765897221832gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Dr. Sandeep Kumar (Postdoctoral Research Fellow)<br>Institute for Nanotechnology & Advanced Materials, </div><div>Department of Chemistry,<br>Bar-Ilan University, Ramat-Gan 52900, Israel<br></div></div></div></div></div><br></div></div></div></div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Dr. Sandeep Kumar (Postdoctoral Research Fellow)<br>Institute for Nanotechnology & Advanced Materials, </div><div>Department of Chemistry,<br>Bar-Ilan University, Ramat-Gan 52900, Israel<br></div></div></div></div></div>