[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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