[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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