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 -- ================================================ 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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