[Wien] 'FERMI' - INTEGRATION FAILED lapw2 error

[Laurence Marks]

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.

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.

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

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sat, Mar 4, 2023, 04:16 Timothy Williams via Wien <
wien at zeus.theochem.tuwien.ac.at> wrote:

>  Greetings,
>
> 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:
>
> 'FERMI' -  INTEGRATION FAILED.....STOP IN DOS
>  'FERMI' -  RESULT OF INTEGRATION:  672.00000; SHOULD BE:  675.00000
>
> Any kind suggestions as to what I can do to allow the calculation to
> proceed?
>
> Many thanks,
>
> Tim.
>
>
> 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
>
>
> > stop error
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230304/406ead0d/attachment.htm>