[Wien] lapw2 error for surface calculations
hossien rahnama
h_rahnamay at yahoo.com
Thu Mar 29 13:03:31 CEST 2007
Dear wien2k users,
Thank you very much for your attentions. When I compute the In2O3 (001) surface with 160 atoms(2 slabs), I met following error in scf calculations for lapw2:
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : -1.55146
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000
'FERMI' - ENERGY OF UPPER BOUND : -0.31414
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 500.00000
'FERMI' - ADD 500.00000
'FERMI' - SOS 0.0000.0000.0000.0000.0601.6000.0000.0000.7700.080
'FERMI' - NOS **************************************************
** test error: Error in Parallel LAPW2
Please let me know, how could I solve it ?
With best wishes,
H.A.Rahnama
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