Dear Wien2k users,
I am running SCF for a 64 atomic cell spinel with spin
polarization and GGA. However at the 4th iteration it shows an error as
below;
" 'FERMI' - INTEGRATION FAILED.....STOP IN DOS
'FERMI' - RESULT OF INTEGRATION: 447.00000; SHOULD BE: 448.00000
The simulation has been stopped at the 4th cycle showing the above error,
Looking forward to your suggestions.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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