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

Ivan Clayson i.g.c... at gmail.com
Mon Jan 28 15:11:49 UTC 2019


Reducing the EPS_SCHWARZ worked perfectly. I haven't attempted the Broyden 
mixing approach however as I am using the OT method and from what I 
gathered from the manual, only one mixing approach can be used at once.

Thank you Anton and Juerg for you advice.

On Monday, 21 January 2019 08:57:58 UTC, jgh wrote:
> 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 
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> Winterthurerstrasse 190 
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> --------------------------------------------------------------- 
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <cp... at googlegroups.com <javascript:>> 
> From: "Ivan Clayson" 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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> [attachment "FeO_pbe_cutoff_conv_50.out" removed by Jürg Hutter/at/UZH] 
> [attachment "FeO_pbe_cutoff_conv_50.restart" removed by Jürg 
> Hutter/at/UZH] 
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