<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><p class=""> Greetings, <br class="">
</p><p class="">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 class="">
</p><p class="">'FERMI' - INTEGRATION FAILED.....STOP IN DOS<br class="">
'FERMI' - RESULT OF INTEGRATION: 672.00000; SHOULD BE: 675.00000 <br class="">
</p><p class="">Any kind suggestions as to what I can do to allow the calculation to proceed?</p><p class="">Many thanks,</p><p class="">Tim.<br class="">
</p><p class=""><br class="">
</p>
<pre class="">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
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