<div dir="auto">You probably need to send your case.struct & case.in1. Please look at the instructions for what is needed.<div dir="auto"><br></div><div dir="auto">Also, what version?<br><br><div data-smartmail="gmail_signature" dir="auto">---<br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Nov 2, 2021, 6:43 PM ChenJie <<a href="mailto:chenjie@ttrssh.com.cn">chenjie@ttrssh.com.cn</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div lang="ZH-CN" link="#0563C1" vlink="#954F72">
<div class="m_-7897248168983375399WordSection1">
<p class="MsoNormal"><span lang="EN-US">Hi,</span><span lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">I am new to Wien2k. I am trying to run the TiC example and MoS2 example from the user guide using Wien2k_21.1, and I was able to go through all the steps in init_lapw without any issue, but when I tried to run the scf
(via run_lapw –p –ec 0.0001), I encountered the issue at the mixer step (after lcore), and I have copy-pasted the STDOUT error message below (for mos2):<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020">kpoint</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020">mos2.broyd* files present ! You did not save_lapw a previous clculation.</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020">You have 60 seconds to kill this job ( ^C or kill 56323 )</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020">or the script will rm *.broyd* and continue (use -NI to avoid automatic rm)</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020"> LAPW0 END</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020">[1] Done srun -N1 -n4 /public1/home/sca2456/soft/lapw0_mpi lapw0.def >> .time00</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020"> LAPW1 END</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020">[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020">stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >>
.time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr <STDIN>" )</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020">LAPW2 - FERMI; weights written</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020"> LAPW2 END</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020">[1] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def
$loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p]</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020"> ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop
>> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr <STD</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020">IN>" )</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020"> SUMPARA END</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020"> CORE END</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><b><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020">ERROR: NEC01 charge leakage too large</span></i></b><b><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></b></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u> <u></u></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span lang="EN-US" style="font-size:10.0pt;font-family:"Palatino Linotype",serif;color:#202020">> stop error</span></i><i><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"><u></u><u></u></span></i></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">I read from the manual that this issue could be caused by improper setting of RMT, or the energy to separate core from valence states (which defaults to -6 Ry), so I played with these two values as well the kpoint mesh
size during the init_lapw step, but I kept on getting the above error message, for both TiC and mos2 system.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">I am wondering what could be causing this error, for example, could it be due to some other settings?
<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Thank you very much, and please let me know if any more information is needed.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Regards,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Jie<i><u></u><u></u></i></span></p>
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