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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