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In pw90common_get_occ(eig, occ, ef) of postw90_common.F90, a step function is used to calculate the occupation but that step function is maxed at 1. This is perfectly fine for spin polarized or non-collinear calculations but not so for spin degenerate calculations.
For example, the calculated optical conductivity value of a spin degenerate system is halved comparing to the true value.
I could not find any reference to this in both the user manual and the tutorials and just thought maybe it's something that's worth documenting. 🤔
The text was updated successfully, but these errors were encountered:
In
pw90common_get_occ(eig, occ, ef)
ofpostw90_common.F90
, a step function is used to calculate the occupation but that step function is maxed at 1. This is perfectly fine for spin polarized or non-collinear calculations but not so for spin degenerate calculations.For example, the calculated optical conductivity value of a spin degenerate system is halved comparing to the true value.
I could not find any reference to this in both the user manual and the tutorials and just thought maybe it's something that's worth documenting. 🤔
The text was updated successfully, but these errors were encountered: