[Wien] Energy in SCF NOT CONVERGED

Serhat Ayık aserhatayik at gmail.com
Thu Aug 20 08:07:40 CEST 2020 

Look at the UG on page 246 (Chapter 12 Trouble Shooting)
*FERMI LEVEL not converged (or similar messages)...*
There are 2 suggestions under this heading. Try these in order. The problem
will be solved.
Regards

Sanjay Pachori <sanjaypachori08 at gmail.com>, 20 Ağu 2020 Per, 06:10
tarihinde şunu yazdı:

> Dear WIEN2K Users,
> Greetings!
> I am using WIEN2k_19.1.
> After successfully initialize calculations completed using PBE-GGA or
> PBE-sol or LDA and WC-GGA potential functional. when I Use to do employing
> Volume optimization then I get The* Energy in SCF NOT CONVERGED *after 40
> cycles.
>
> starting parallel dstart at Wed Aug 19 18:25:44 IST 2020
> -------- .machine0 : processors
> running dstart in single mode
>  C  T F
> DSTART ENDS
> 74.8u 0.2s 0:10.82 693.9% 0+0k 0+43672io 0pf+0w
> starting parallel dstart at Wed Aug 19 18:25:55 IST 2020
> -------- .machine0 : processors
> running dstart in single mode
>  C  T F
> DSTART ENDS
> 69.2u 0.3s 0:09.64 721.4% 0+0k 0+64936io 0pf+0w
> starting parallel dstart at Wed Aug 19 18:26:05 IST 2020
> -------- .machine0 : processors
> running dstart in single mode
>  C  T F
> DSTART ENDS
> 70.9u 0.3s 0:09.70 734.5% 0+0k 0+41080io 0pf+0w
> 1.0u 0.0s 0:01.16 90.5% 0+0k 1752+41112io 8pf+0w
> clmextrapol_lapw has generated a new FASnI3.clmsum
> hup: Command not found.
> ERROR: option 0.0001 does not exist !
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 2    ETEST: 0   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 3    ETEST: 0   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 4    ETEST: .2605236050000000   CTEST: .6330828
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 5    ETEST: .0071818750000000   CTEST: .6436788
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 6    ETEST: .0767972750000000   CTEST: .4728519
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 7    ETEST: .1152347250000000   CTEST: .2760189
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 8    ETEST: .1014674750000000   CTEST: .0339795
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 9    ETEST: .0334219300000000   CTEST: .0169500
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 10    ETEST: .0008247550000000   CTEST: .0308164
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 11    ETEST: .0001165600000000   CTEST: .0327029
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 12    ETEST: .0009440500000000   CTEST: .0071320
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 13    ETEST: .0004883250000000   CTEST: .0029098
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 14    ETEST: .0000297400000000   CTEST: .0005357
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 15    ETEST: .0000322750000000   CTEST: .0002695
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 16    ETEST: .0000109600000000   CTEST: .0001522
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 17    ETEST: .0000004050000000   CTEST: .0000227
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 18    ETEST: .0000000950000000   CTEST: .0000154
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 19    ETEST: .0000002850000000   CTEST: .0000073
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 20    ETEST: .0000002450000000   CTEST: .0000033
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 21    ETEST: .0000001350000000   CTEST: .0000011
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 22    ETEST: .0000000350000000   CTEST: .0000003
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 23    ETEST: .0000000100000000   CTEST: .0000001
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 24    ETEST: .0000000050000000   CTEST: .0000001
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 25    ETEST: .0000000050000000   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 26    ETEST: .0000000050000000   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 27    ETEST: .0000000050000000   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 28    ETEST: 0   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 29    ETEST: 0   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 30    ETEST: .0000000100000000   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 31    ETEST: .0000000050000000   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 32    ETEST: .0000000200000000   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 33    ETEST: .0000000100000000   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 34    ETEST: .0000000100000000   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 35    ETEST: .0000000150000000   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 36    ETEST: .0000000050000000   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 37    ETEST: .0000000100000000   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 38    ETEST: .0000000050000000   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 39    ETEST: 0   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 40    ETEST: 0   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
>
> >   energy in SCF NOT CONVERGED
>
> Although I have successfully completed volume optimization calculations of
> the other materials of the same group. But in this, I am getting error msg
> again and again. Kindly tell me the solution.
> Thanks and Regards
>
> Sanjay Pachori
>
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