<div dir="auto">I believe that part of the error message which is in the output log is new to 23.1, and is there for cases where there are ghost bands in the first cycle. <div dir="auto"><br></div><div dir="auto">The main error is in lapw2, and is probably because you switched to a core hole incorrectly "somehow", i.e. a mistake in case.inm, case.inc or case.in2. I have seen that error a few times when I made a counting mistake. You seem to have a discrepancy of 3 electrons.</div><div dir="auto"><br></div><div dir="auto">Also check the eigenvalue in case.output1* to see if you are going low enough in energy, or there are bad values. I think this is less likely<br><div dir="auto"><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, 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><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Sat, Mar 4, 2023, 04:16 Timothy Williams via Wien <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space"><p> Greetings, <br>
</p><p>Running SCF from W2 Web for 3x3x3 supercell of MnO2 (anatase
structure P1 one Mn labelled), RMT 1.9/1.63, core hole, parallel 4 k
points, stopped in first cycle:<br>
</p><p>'FERMI' - INTEGRATION FAILED.....STOP IN DOS<br>
'FERMI' - RESULT OF INTEGRATION: 672.00000; SHOULD BE: 675.00000 <br>
</p><p>Any kind suggestions as to what I can do to allow the calculation to proceed?</p><p>Many thanks,</p><p>Tim.<br>
</p><p><br>
</p>
<pre>Calculating mno2ana333 in /home/mcem-admin/wien2k/Data/mno2ana333
on MU0019202 with PID 1478723
using WIEN2k_23.1 (Release 1/2/2022) in /home/mcem-admin/wien2k
start (Sat 04 Mar 2023 19:44:24 AEDT) with lapw0 (40/99 to go)
cycle 1 (Sat 04 Mar 2023 19:44:24 AEDT) (40/99 to go)
> lapw0 -p (19:44:24) starting parallel lapw0 at Sat 04 Mar 2023 19:44:24 AEDT
-------- .machine0 : processors
running lapw0 in single mode
238.715u 22.250s 1:01.06 427.3% 0+0k 0+283880io 0pf+0w
> lapw1 -p -c (19:45:25) starting parallel lapw1 at Sat 04 Mar 2023 19:45:25 AEDT
-> starting parallel LAPW1 jobs at Sat 04 Mar 2023 19:45:25 AEDT
running LAPW1 in parallel mode (using .machines)
running lapw1c in single mode
3622.554u 80.233s 15:49.68 389.8% 0+0k 0+841048io 0pf+0w
> lapw2 -p -c (20:01:15) running in single mode
0.540u 0.140s 0:00.43 158.1% 0+0k 0+32920io 0pf+0w
INTEGRATION FAILED in first cycle. Default EF not good, rerunning lapw1.
'FERMI' - INTEGRATION FAILED.....STOP IN DOS
> lapw1 -p -c (20:01:16) starting parallel lapw1 at Sat 04 Mar 2023 20:01:16 AEDT
-> starting parallel LAPW1 jobs at Sat 04 Mar 2023 20:01:16 AEDT
running LAPW1 in parallel mode (using .machines)
running lapw1c in single mode
3444.698u 69.590s 15:08.93 386.6% 0+0k 0+945272io 0pf+0w
> lapw2 -p -c (20:16:25) running in single mode
0.543u 0.150s 0:00.44 156.8% 0+0k 0+32920io 0pf+0w
INTEGRATION FAILED in first cycle. Default EF not good, rerunning lapw1.
'FERMI' - INTEGRATION FAILED.....STOP IN DOS
> lapw1 -p -c (20:16:25) starting parallel lapw1 at Sat 04 Mar 2023 20:16:25 AEDT
-> starting parallel LAPW1 jobs at Sat 04 Mar 2023 20:16:25 AEDT
running LAPW1 in parallel mode (using .machines)
running lapw1c in single mode
3453.206u 68.236s 15:14.46 385.0% 0+0k 0+995976io 0pf+0w
> lapw2 -p -c (20:31:40) running in single mode
0.581u 0.120s 0:00.45 155.5% 0+0k 0+32920io 1pf+0w
</pre>
> stop error
<div><br></div><p><br>
</p><br><br>
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