Comments (1)
bjheinen
commented on August 10, 2024
This has now been added as of v1.2.4 and will be included in the next release version. For Faber-Ziman S(Q) this is fine as the normalisation to total number of atoms makes e.g. Ga0.915,Sn0.085 identical to Ga915,Sn85. I have simply allowed float input in the composition input table. Ashcroft-Langreth structure factors are normalised in a different way, and really only work for molecular materials, so if using this mode the input is restricted to integers.
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