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<p>Your post is too large, but I'll answer here:</p>
<p>Your struct and in1 file for TiC is ok.</p>
<p>I'm not quite sure, why you have at the beginning the *broyd*
present message ?? These files are produced by mixer. Did you run
this before, with the same error or did it go through ?</p>
<p>You had a save_lapw command, which failed because of an already
saved calculation.</p>
<p>save_lapw will not overwrite previous "saves", unless you specify
-f</p>
<p><br>
</p>
<p>Did you run in mpi-parallel mode ? For lapw0_mpi you did, but we
don't know for</p>
<p>lapw1/2 (What is your .machines file).</p>
<p><br>
</p>
<p>It could be that these small examples are too small for mpi mode.
Try to run them without parallelization or in (moderate)
k-parallel mode.</p>
<p>Please read the UG (Parallelization) for more details. Running a
small case like TiC in highly parallel mode will actually run MUCH
SLOWER than in sequential mode. <br>
</p>
<p><br>
</p>
<p>Also: what gives:</p>
<p><br>
</p>
<p>grep :NEC01 *scf *.scfm</p>
<p>grep ':CHA ' *scf</p>
<p><br>
</p>
<p>Regards<br>
</p>
<div class="moz-cite-prefix">Am 03.11.2021 um 00:43 schrieb ChenJie:<br>
</div>
<blockquote type="cite"
cite="mid:f347d737c446407c96975397ad12629e@ttrssh.com.cn">
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<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US">Hi,</span><span
lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></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):<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US">kpoint</span></i><i><span
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US">mos2.broyd*
files present ! You did not save_lapw a previous
clculation.</span></i><i><span
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US">You have
60 seconds to kill this job ( ^C or kill 56323 )</span></i><i><span
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US">or the
script will rm *.broyd* and continue (use -NI to avoid
automatic rm)</span></i><i><span
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US"> LAPW0
END</span></i><i><span
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US">[1]
Done srun -N1 -n4
/public1/home/sca2456/soft/lapw0_mpi lapw0.def >>
.time00</span></i><i><span
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US"> LAPW1
END</span></i><i><span
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US">[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
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US">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
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US">LAPW2 -
FERMI; weights written</span></i><i><span
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US"> LAPW2
END</span></i><i><span
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US">[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
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US"> )
>& .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
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US">IN>" )</span></i><i><span
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US"> SUMPARA
END</span></i><i><span
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US"> CORE
END</span></i><i><span
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><b><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US">ERROR:
NEC01 charge leakage too large</span></i></b><b><i><span
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></b></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p> </o:p></span></i></p>
<p style="margin:0cm;margin-bottom:.0001pt"><i><span
style="font-size:10.0pt;font-family:"Palatino
Linotype",serif;color:#202020" lang="EN-US">>
stop error</span></i><i><span
style="font-size:8.0pt;font-family:"Arial",sans-serif;color:black"
lang="EN-US"><o:p></o:p></span></i></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></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.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></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?
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thank you very much, and
please let me know if any more information is needed.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Jie<i><o:p></o:p></i></span></p>
</div>
<br>
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