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[Kristopher Andersen <andersen@yclept.ucdavis.edu>]

I'm beating my head against a wall trying to converge a cluster of
niobium atoms. It seems like this would be a relatively easy system,
since there are only 4 atoms, but the CG minimization fails to
converge.

 scfcge : ERROR -
  Potential-based CG line minimization not converged after 13 restarts.

I've tried raising the number of bands (nband), switching to Anderson
mixing (iscf=3), and raising the number of line minimizations (nline).
All to no avail. I've also tried all sorts of different occupation
options and broadening temperatures (from tsmear = 0.1 mHa to 0.1 Ha),
since there does seem to be a near-degeneracy near the HOMO.

I've attached the input files, including the pseudopotential. If you
can offer any advice, I'd really appreciate it. There will be a round
of beer with your name on it at the March Meeting.

-- 
Kristopher Andersen               http://yclept.ucdavis.edu/~andersen
Department of Physics                    andersen@physics.ucdavis.edu
University of California at Davis                   +1 (530) 752-0446