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

Ivan Clayson i.g.c... at gmail.com
Sun Jan 20 16:56:54 CET 2019


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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