[QE-users] XSpectra: convergence

[Yohei Uemura]

Dear all,

I'm using XSpectra to calculate XAS.
Although I got XAS spectra, the calculations were not converged i.e. errors
were above the threshold (error) after the iteration reached the maximum.

Since SCF calculations were converged, I guess that I'm using proper
configurations for XAS calculations.

Does anybody have an idea for the convergence?

Best regards,
Yohei

-- 
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Yohei Uemura (Ph.D)
Instrument scientist
FXE beamline, European XFEL GmbH
Address : Holzkoppel 4, 22869 Schenefeld, Germany
Phone: +49-40-8998-6006

上村洋平
所属 : FXE beamline, European XFEL GmbH,
住所 : Holzkoppel 4, 22869 Schenefeld, Germany
電話 : +49-40-8998-6006
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