[Wien] LMO for LSMO
Lukasz Plucinski
pluto at physics.ucdavis.edu
Fri Apr 23 18:30:30 CEST 2010
Dear WIEN2k Experts,
My goal is to calculate LSMO, so I try ideal LMO first.
Initialization and first SCF cycle goes fine, but then I have error in
SELECT in the second cycle. I reduced mixing to 0.01 and error still
happens:
FORTRAN STOP LAPW0 END
FORTRAN STOP LAPW1 END
FORTRAN STOP LAPW1 END
FORTRAN STOP LAPW2 END
FORTRAN STOP LAPW2 END
FORTRAN STOP CORE END
FORTRAN STOP CORE END
FORTRAN STOP MIXER END
in cycle 2 ETEST: 0 CTEST: 0
FORTRAN STOP LAPW0 END
FORTRAN STOP SELECT - Error
> stop error
This is with standard PBE GGA, 500 k-points (7x7x7), and with
spin-polarized calculations. I didn't try GGA+U yet.
Error files and struct file attached. Same happens without
spin-polarized but only in 6th SCF cycle -- error files for
non-spin-polarized attached as ZIP.
Could you please advise how to preceed ?
Regards,
Lukasz
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