[gpaw-users] Converge

[Torsten Hahn]

Hi,

im having difficulties to converge this simple molecular structure (spin polarized, lcao-mode, … see mpc.py). I already played around with different Mixer settings / occupations etc. The molecule converges fine in other DFT codes (NRLMOL).

Sometimes a small number of geometry-optimization cycles runs with success, but sooner or later the calculation dies with KohnShamConvergence - Error.

I realized that adding a hubbard_U > 3eV to Cobalt makes the calculation „stable“ in the sense that i see reliable convergence of the SCF cycle. Is it possible that there is a problem with the Co-Setup (Version 0.9.11271 ) ?


Best,
Torsten.

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