[CP2K-user] [CP2K:20141] XAS Calculation

[Gerard pareras niell]

Hello everyone,

I am trying to run a XAS calculation, however the convergence for the XAS 
section is very bad and there is no way the SCF is converging. I have 
reduced a lot the threshold just for testing but still not working. The 
system I am using is a bit tricky, 13Fe in a cluster on a SiO2 surface. I 
was wondering, is there any way to apply the CG minimizer for the SCF 
section on XAS? If not, how we can improve the convergence for that section?

Please find attached here the input and output for the calculation.

Any suggestion for improving the calc is more than welcome!
Thank you very much in advance.

Gerard


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