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Describe the bug
Feedback from a PSI user:
I tried calculating XAS spectra for SiO2 (from the example structures). The SiO2 structure gives me the error < ValueError: Error occurred validating port 'inputs.pw': The pseudos specified and structure kinds do not match: {'O', 'O1', 'Si', 'X'} vs {'O', 'Si', 'X'} >
Additional context
We should remove the tag of the SiO2 structure.
The text was updated successfully, but these errors were encountered:
Why does the structure have this special marker for oxygen anyway? I'm just curious about that.
SiO2 is also used in the XSpectra literature (section A of the 2009 paper), and their past tutorials, as an example for Si and O K-edge calculations. The structure used there is hexagonal, rather than the one currently in the examples which is tetragonal, so I could provide a replacement for the structure already in the AiiDALab-QE examples if we want to do that.
The structure used there is hexagonal, rather than the one currently in the examples which is tetragonal, so I could provide a replacement for the structure already in the AiiDALab-QE examples if we want to do that.
Thanks @PNOGillespie. Some structures in the example are incorrect, and @cpignedoli is working on it.
Describe the bug
Feedback from a PSI user:
I tried calculating XAS spectra for SiO2 (from the example structures). The SiO2 structure gives me the error < ValueError: Error occurred validating port 'inputs.pw': The
pseudos
specified and structure kinds do not match: {'O', 'O1', 'Si', 'X'} vs {'O', 'Si', 'X'} >Additional context
We should remove the tag of the SiO2 structure.
The text was updated successfully, but these errors were encountered: