[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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