<div dir="auto"><div>To expand on the email from Fan, you misinterpreted the instructions. For a +U (& -eece) calculation you only include one line per inequivalent atom, not all atoms. For instance it appears that, for instance, your atom "4" has three equivalent sites, so you entered 3 lines -- it should only be one line.</div><div dir="auto"><br></div><div dir="auto">Ignore the Warning so long as it only appears in the first cycle. Maybe you did a normal GGA calculation first in that directory then changed and did not delete the mixing history files. It should not matter.</div><div dir="auto"><br></div><div dir="auto">N.B., you have a lot of atoms where you are adding +U, I assume that is right. Normally it is only used for transition elements or ones with f electrons.<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a></div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Tue, Jan 14, 2020, 21:17 sha haozhi <<a href="mailto:shahaozhi1995@outlook.com" rel="noreferrer noreferrer" target="_blank">shahaozhi1995@outlook.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p class="MsoNormal"><span lang="EN-US">Dear Wien2K experts and users,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">I was doing a AFM calculation using GGA+U with Wien2K 19.1. After set the on-site potential using ‘init_orb_lapw -orb’, I started running the scf. However, the calculation stopped when executing ‘orb -up’. The :log file
are as follows:<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">14:28:58 CST> (x) lapw0 -p<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">14:29:02 CST> (x) lapw1 -up -p -orb -c<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">14:46:02 CST> (x) lapw1 -dn -p -orb -c<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">15:03:22 CST> (x) lapw2 -up -p -c -orb<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">15:03:42 CST> (x) sumpara -up -d<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">15:03:42 CST> (x) lapw2 -dn -p -c -orb<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">15:04:02 CST> (x) sumpara -dn -d<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">15:04:03 CST> (x) lcore -up<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">15:04:03 CST> (x) lcore -dn<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">15:04:03 CST> (x) mixer -orb<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">15:04:05 CST> (x) lapw0 -p<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">15:04:08 CST> (x) orb -up -p<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">To investigate the error, I used ‘grep -e WARN ./*.scf’ and got the message: “./afm3-u-lapw.scf: :WARNING: Density Matrix or Orbital Potential has changed”. The uporb.error contains “Error in Vorb”. When I executed the
orb in the command line using “x orb -up”, I got the following message:<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">:WAR: Reading case.energy file not successful<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">0.007u 0.002s 0:00.00 0.0% 0+0k 0+32io 0pf+0w<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">The inorb and indmc files are in the attachments and I would be very grateful if there is any suggestions.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Thanks and best wishes.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Haozhi Sha<u></u><u></u></span></p>
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