[CP2K-user] [CP2K:15362] Problem converging SCF for a system containing Fe2+

[Pierre-André Cazade]

Hi Salome,

Two things come to my mind, first you should specify the charge and multiplicity of your system. Then, the cutoff and rel_cutoff might be too small.

Actually, there’s a third: why mixing MOLOPT and MOLOPT-SR? Just go with the latter, they usually work fine.

Regards,
Pierre

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of salo... at gmail.com <salome.l... at gmail.com>
Date: Friday, 14 May 2021 at 11:53
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:15362] Problem converging SCF for a system containing Fe2+
Dear all,

I am quite new to CP2K and working with transition metals.

I am trying to reproduce some results of an O2 molecule dissociating from an heme group (Fe2+). I am struggling to converge the SCF wavefunction even in a singlepoint calculation and I am not sure what I am doing wrong here.

As an initial guess, I am using PBE with the following combination of basis sets and pseudopotentials:
- Fe: BASIS_SET DZVP-MOLOPT-SR-GTH & GTH-PBE-q16.
- All the other atoms: DZVP-MOLOPT-GTH with GTH-PBE-q* .

I have attached the input file and the initial geometry.

Can you help me out?

Thank you very much in advance,

Salome
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