[Wien] Problem with running scf calculation
yedu kondalu
nykondalu at gmail.com
Tue Nov 29 11:23:24 CET 2011
Dear Wien2k users and experts,
We run the scf calculation for simple azide using Wien2k_11
version. It stops with the following error after one iteration. we changed
the energy range (Emin/Emax) in case.in1, still it remains same. can some
one help me to rectify this proplem.
hup: Command not found.
LAPW0 END
LAPW1 END
FERMI - Error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
> stop error
*lapw2.error* contains the following information
Error in LAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND :
-11.99738
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND :
0.00000
'FERMI' - ENERGY OF UPPER BOUND :
4.87510
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND :
22.00000
'FERMI' - ADD
22.00000
'FERMI' - SOS
0.0000.0000.0000.0000.0000.0000.0000.0000.2290.063
'FERMI' - NOS **************************************************
Thank you very much in advance
Regards
Yedukondalu
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