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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
