[Wien] 'FERMI' - INTEGRATION FAILED lapw2 error

[Peter Blaha]

Maybe it helps to switch from TETRA to TEMP 0.002 in case.in2

Am 04.03.2023 um 11:15 schrieb Timothy Williams via Wien:
>   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
> 
> 
> 
> 
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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