[Wien] uplapw2.error

Mohammed Abujafar mabujafar at yahoo.com
Thu Nov 27 15:36:18 CET 2014


Dear WIEN2k users, I am doing mBJ calculations for spinpolarized system.I got the following error after 12 cycles in the last step(runsp_lapw -i 160):
in cycle 12    ETEST: .0109052200000000   CTEST: .0915287 LAPW0 END LAPW0 END LAPW1 END LAPW1 ENDFERMI - Error
>   stop errorAfter searching in the error message, I found the following:
Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND                 :   0.92842                   'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :  24.35237                   'FERMI' - ENERGY OF UPPER BOUND                 :   0.92842                   'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   :  24.35412                   'FERMI' - ADD   23.64000                                                      'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000              'FERMI' - NOS **************************************************             How can I remove this error?Thanks a lot in advance.With best regardsMohammed
 
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