[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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