[gpaw-users] Converge

[Ask Hjorth Larsen]

Hello

Could you please attach the geometry in a secure format (cube, xyz etc. or
gpaw text output)? The traj format allows arbitrary code execution.

Best regards
Ask
El 26/11/2014 11:56, "Torsten Hahn" <torstenhahn at fastmail.fm> escribió:

>
> 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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