[CP2K-user] [CP2K:11201] Difficulty in converging SCF cycles for single-point energy calculation of FeO with the ADMM

[hut... at chem.uzh.ch]

Hi

my guess: EPS_SCHWARZ is too large.

regards

Juerg 
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Ivan Clayson" 
Sent by: cp... at googlegroups.com
Date: 01/20/2019 05:57PM
Subject: [CP2K:11201] Difficulty in converging SCF cycles for single-point energy calculation of FeO with the ADMM

Hello everyone,

I have been trying to calculate the single-point energy of a PBE optimised FeO system at the PBE0 level with the ADMM approach. My calculation sadly cannot converge the SCF cycles as the energy will increase and then decrease in energy in a continual cycle. I've tried all the possible OT preconditioners (including no preconditioner) as well as all the minimisers but I've not been able to prevent this. I'm not sure why I'm having these issues as my SCF will converge with other mineral systems (such as SSZ-13 and PdO), has any else had these issues with metal oxides such as FeO and Cu2O (which I'm also having the same issues with) and found ways to overcome them?  
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