[Wien] Energy in SCF NOT CONVERGED

Thu Aug 20 05:10:31 CEST 2020

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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