[CP2K-user] [CP2K:17028] SCF convergence - CoO for XAS Calculation

'Börries von Seggern' via cp2k cp2k at googlegroups.com
Tue May 24 14:50:41 UTC 2022


Hey guys,
I`m intrested in calculating XAS Spectra of various transition metal oxides 
and wanted to do some reference calculations. Unfortunately my calculation 
for Cobalt oxide (CoO) fails to converge completely using the OT method and 
is very very demanding using the DIAG method. Am I missing something or is 
this really standard behaviour?
Please find some input and output files attached, the OT calculation has 
been performed using 12 cores of a Xeon Skylake 6130, while the DIAG 
calculation has been performed on 24 cores of 2 Xeon Skylake 6130s.
Thanks a lot for any advice,

Börries

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