[Wien] FERMI' - INTEGRATION FAILED.

[shamik chakrabarti]

Dear Wien2k users,

                          I have started a simulation on metal doped LiMO2.
Pristine LiMO2 was completed smoothly. However, when doping with some other
metal partially in place of M, the volume optimization was run smoothly for
-5 & -3 % case.struct. The error appeared when it started to  simulate -1%
case.struct. The error is

'FERMI' -  INTEGRATION FAILED.....STOP IN DOS
 'FERMI' -  RESULT OF INTEGRATION:  215.89806; SHOULD BE:  216.00000

I am using 2 k-points for 32 atomic cell with AFM configuration. I am using
-orb -nlvdw.

Looking forward to your response in this regard.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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