<div dir="ltr">Hello,<div><br></div><div>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.</div><div><br></div><div>Thank you Anton and Juerg for you advice.<br><br>On Monday, 21 January 2019 08:57:58 UTC, jgh  wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>my guess: EPS_SCHWARZ is too large.
<br>
<br>regards
<br>
<br>Juerg 
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<br>From: "Ivan Clayson" 
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<br>Date: 01/20/2019 05:57PM
<br>Subject: [CP2K:11201] Difficulty in converging SCF cycles for single-point energy calculation of FeO with the ADMM
<br>
<br>Hello everyone,
<br>
<br>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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<br>[attachment "FeO_pbe_cutoff_conv_50.out" removed by Jürg Hutter/at/UZH]
<br>[attachment "FeO_pbe_cutoff_conv_50.<wbr>restart" removed by Jürg Hutter/at/UZH]
<br></blockquote></div></div>