[QE-users] inquiry about gaussian broadening in xspectra.x

[Ishiyama,Takahisa_石山 貴久]

Dear QE users and developers,

I am currently performing XAS calculations of C-Kedge and attempting to reproduce the results shown in Figure 4 of the paper Nature Communications(2024)15:1898<file:///C:/Users/Y056502/AppData/Local/Temp/MicrosoftEdgeDownloads/6f0f4fe2-a6f3-4cc9-bfc6-d3172563b686/s41467-024-46138-6.pdf>.
In this paper castep uses gaussian broadening, while quantum espresso utilizes Lorentzian broadening for xas calculations.
I would like to know if it is possible to use gaussian broadening with xspectra.x in quantum espresso.
Any guidance or advice on how to achieve this would be greatly appreciated.

Thank you for your assistance.

Best regards,
Takahisa Ishiyma

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