Discrepancies in XAS Spectra of Ti4+ between different Crispy versions

asked by Raul Augusti (2025/10/21 18:14)

Dear developers,

I’ve been trying to simulate XAS spectra of Ti4+ with Oh symmetry using Crispy versions 0.7.3 and 0.8.0, but I’ve noticed that the resulting spectra are different even when the parameters are set identically. It’s not only shifts and broadening that differ, but the relative intensities of the peaks as well. Also, the input files for Quanty generated by both versions don’t seem to show any significant differences that would explain the inconsistent results. Is there any known change between these versions that could explain these discrepancies?

Thank you.

Answers

, 2025/10/21 22:49

Dear Raul,

Could you please use the “Save Input As” to write the Quanty input files from both versions and send them to me (marius.s.retegan at Gmail)? I will take a look.

Best regards, Marius

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