<div dir="ltr">Dear experts,<div>Kindly help me in resolving the following issues</div><div><br></div><div><div>Summary of lapw1para:</div><div> localhost<span class="" style="white-space:pre"> </span> k=1000<span class="" style="white-space:pre"> </span> user=4168.54<span class="" style="white-space:pre"> </span> wallclock=4305.35</div><div>4170.056u 36.463s 6:13.58 1125.9%<span class="" style="white-space:pre"> </span>0+0k 0+2684296io 0pf+0w</div><div>> lapwso -up -p -c <span class="" style="white-space:pre"> </span>(15:29:29) running LAPWSO in parallel mode</div><div>** LAPWSO crashed!</div><div>0.310u 0.401s 0:16.68 4.2%<span class="" style="white-space:pre"> </span>0+0k 0+4816io 0pf+0w</div><div>error: command /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c lapwso.def failed</div><div><br></div><div>> stop error</div></div><div>I have tried with previous suggestions but still it giving me above problem. I have also patched up Wien2k_14.2 with necessary patch up files but there is no improvement in the above issues.</div><div><br></div><div>Kind Regards</div><div>Paresh</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Jul 11, 2015 at 10:28 AM, Paresh Chandra Rout <span dir="ltr"><<a href="mailto:pareshchandra@iiserb.ac.in" target="_blank">pareshchandra@iiserb.ac.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thanks for the reply . I followed the exact procedure as<div><div>run[sp]_lapw</div><div>save_lapw case_nrel</div><div>initso_lapw</div><div>run[sp]_lapw -so</div></div><div>still I am getting the same error . Is there anything I need to do ? kindly give me some suggestion .</div><div><br></div><div>Kind regards</div><div>Paresh </div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Fri, Jul 10, 2015 at 7:30 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr">One additional comment,<b style="color:rgb(0,0,0);font-size:16px">-ec 0.0000000001 </b> is not meaningful (1E-10 Ryd). DFT calculations are rarely accurate to 1E-4 Ryd, so just use the default of -ec 0.0001. While one can converge calculations to better than 1E-4 Ryd, in almost all cases this has no physical significance.<div><br></div><div>N.B., I believe an exception would be for phonon calculations.</div></div><div class="gmail_extra"><br><div class="gmail_quote"><span>On Fri, Jul 10, 2015 at 8:47 AM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br></span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000"><span>
<div>The lapw1c_mpi and lapw1_mpi are for mpi parallel, and the lapw1c and lapw1 difference is described in section "7.5 LAPW1 (generates eigenvalues and eigenvectors)" of the WIEN2k 14.2 usersguide on page 116 [
<a href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf" target="_blank">
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a> ].<br>
<br>
It is recommended to follow the procedure in section "4.5.5 Spin-orbit interaction" of the WIEN2k 14.2 usersguide on page 47, where a spin-polarized calculation is followed by a spin-orbit calculation (and not the other way around).<br>
<br>
Using WIEN2k 14.2 with clmchange.f fix [ <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html" target="_blank">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html</a> ]?<div><div><br>
<br>
On 7/10/2015 7:00 AM, Paresh Chandra Rout wrote:<br>
</div></div></div></span><div><div><div><div>
<blockquote type="cite">
<div dir="ltr"><span style="font-size:16px">Dear all,</span>
<div style="font-size:16px">I am very new to WIEN2k . I was doing a spin-orbit calculation for a transition metal oxide compound by using WIEN2k_14.2. I followed the procedure of spin-orbit calculation from manual. I had run spin-orbit calculation followed
by a simply spin-polarized calculation. But I got the following error </div>
<div style="font-size:16px"><br>
</div>
<div><b><font color="#000000" face="Verdana"><span style="font-size:16px">lapwso -up -p -c (23:30:00) running LAPWSO in parallel mode</span></font><br style="color:rgb(0,0,0);font-family:Verdana">
<span style="font-size:16px;color:rgb(0,0,0);font-family:Verdana">**LAPWSO crashed</span></b></div>
<div><b><span style="font-size:16px"><br style="color:rgb(0,0,0);font-family:Verdana">
</span>
<div>0.303u 0.387s 0:16.78 4.0% 0+0k 2696+4744io 10pf+0w</div>
<div>error: command /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c lapwso.def failed</div>
<div><br>
</div>
<span style="font-size:16px;color:rgb(0,0,0);font-family:Verdana">stop error</span></b><font style="font-size:16px" color="#000000" face="Verdana"><b> </b></font><b style="font-size:16px"><br>
</b></div>
<div style="font-size:16px"> I had just run the following command line</div>
<div><span style="font-size:16px"><b>runsp_lapw -p -so -i 100 -ec 0.0000000001 -cc 0.0001 -NI &</b></span><br>
</div>
<div><span style="font-size:16px"><br>
</span></div>
<div style="font-size:16px">But one thing I had noticed that the simply spin-polarized scf ran in <b> lapw0_mpi , lapw1c_mpi, and lapw2c_mpi </b>mode . Before I had done spin polarized scf calculation for another system, the scf was simply running in lapw0_mpi
, lapw1_mpi, lapw2_mpi mode.</div>
<div style="font-size:16px">Can any body tell me what's going wrong ? What is the difference between <b> lapw1c_mpi and lapw1_mpi </b>mode ?</div>
<div style="font-size:16px">Any help would be highly appreciated .</div>
<div style="font-size:16px"><br>
</div>
<div style="font-size:16px"><br>
</div>
<div style="font-size:16px"><br>
</div>
<div style="font-size:16px">Kind Regards</div>
<div style="font-size:16px">
<div style="color:rgb(136,136,136)">Paresh Chandra Rout</div>
<div style="color:rgb(136,136,136)">Research Scholar</div>
<div style="color:rgb(136,136,136)">Indian Institute of Science education and Research, Bhopal</div>
</div>
</div>
</blockquote>
</div></div></div></div></div><span><font color="#888888">
</font></span></blockquote></div><span><font color="#888888"><br><br clear="all"><div><br></div>-- <br><div><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>
</font></span></div>
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