<div dir="ltr"><br clear="all"><div><span style="text-decoration-style:initial;text-decoration-color:initial;color:rgb(0,0,0);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px;float:none;display:inline">Dear Prof. Blaha and Wien2k users,</span><span style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"> </span></div><div><br></div><div>I want to do NMR calculation on CoFe alloy so that I have made following steps one by one:</div><div><br></div><div>1) run scf calculations (completed)</div><div>2) <b>x_nmr in which following steps have completed</b><br></div><div>i) x_nmr -mode in1 (completed)</div><div>ii) x_nmr -mode lapw1 (completed)</div><div>iii) x_nmr -mode lapw2 (completed)</div><div>iv) x_nmr -mode lcore (completed)</div><div> </div><div><b>But I got the error in fifth command "x_nmr -mode current" which is as below:</b></div><div><b><br></b></div><div>
<span></span>
<p style="margin-bottom:0cm;line-height:100%">EXECUTING:
/home/arvind/Wien2K/nmr -case CoFe -mode current -green
-scratch ./ -noco
</p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
<p style="margin-bottom:0cm;line-height:100%">forrtl: severe (24):
end-of-file during read, unit 11, file
/home/arvind/WIEN2k/CoFe/nmr_q0/nmr_q0.vector</p>
<p style="margin-bottom:0cm;line-height:100%">Image
PC Routine Line Source
</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
00000000004C3E8E Unknown Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
00000000004EED05 Unknown Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
000000000042FF4C get_nlo_ 18 get_nlo.f</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
000000000044B003 make_current_ 21 make_current_tmp_.F</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
0000000000412A26 MAIN__ 28 nmr.f</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
000000000040367E Unknown Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%"><a href="http://libc-2.26.so">libc-2.26.so</a>
0000149B0FF4C1C1 __libc_start_main Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
000000000040356A Unknown Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%">forrtl: severe
(174): SIGSEGV, segmentation fault occurred</p>
<p style="margin-bottom:0cm;line-height:100%">Image
PC Routine Line Source
</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
00000000004CD97D Unknown Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%">libpthread-2.26.s
0000149B10C31150 Unknown Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%">libiomp5.so
0000149B105A8184 Unknown Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%"><a href="http://ld-2.26.so">ld-2.26.so</a>
0000149B15D44238 Unknown Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%"><a href="http://libc-2.26.so">libc-2.26.so</a>
0000149B0FF66EC0 Unknown Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%"><a href="http://libc-2.26.so">libc-2.26.so</a>
0000149B0FF66F1A Unknown Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
00000000004C503C Unknown Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
00000000004C3E8E Unknown Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
00000000004EED05 Unknown Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
000000000042FF4C get_nlo_ 18 get_nlo.f</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
000000000044B003 make_current_ 21 make_current_tmp_.F</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
0000000000412A26 MAIN__ 28 nmr.f</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
000000000040367E Unknown Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%"><a href="http://libc-2.26.so">libc-2.26.so</a>
0000149B0FF4C1C1 __libc_start_main Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%">nmr
000000000040356A Unknown Unknown Unknown</p>
<p style="margin-bottom:0cm;line-height:100%"><br>
</p>
<p style="margin-bottom:0cm;line-height:100%">stop error</p>
<p style="margin-bottom:0cm;line-height:100%">arvind@arvind-HP-Laptop-15-bs0xx:~/WIEN2k/CoFe$ <br></p><p style="margin-bottom:0cm;line-height:100%"><br></p><p style="margin-bottom:0cm;line-height:100%">I
am running these calculation by Wien2k 17.1 version compiled in HP
laptop having 8GB RAM and 1 TB harddisk with mkl library with ifort+ cc
compiler.</p><p style="margin-bottom:0cm;line-height:100%"><br></p><p style="margin-bottom:0cm;line-height:100%">Please suggest me accordingly.</p><p style="margin-bottom:0cm;line-height:100%"><br></p><p style="margin-bottom:0cm;line-height:100%">Thansk & Regards, <br></p><p style="margin-bottom:0cm;line-height:100%"><br></p>
<br></div><div><span style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"></span></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Dr. Arvind Kumar<div>Assistant Professor</div><div>Department of Physics</div><div>Atma Ram Sanatan Dharma College</div><div>(University of Delhi)</div><div>Dhaula Kuan, New Delhi-110021</div></div></div>
</div>