[gpaw-users] Converge

[Torsten Hahn]

> Am 26.11.2014 um 12:20 schrieb Ask Hjorth Larsen <asklarsen at gmail.com>:
> 
> 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
> 


Ooops, i never noticed that.

I attached it as *cube.

Best,
Torsten.


> 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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