[Pw_forum] Silicon US pseudopotential XSpectra

[Andrea Pedrielli]

Hi to everybody,
we are doing some calculations with XSpectra. In particular we are
interested in the Si K-edge and we are using Si.star1s-pbe-van_gipaw.UPF
and Si.pbe-van_gipaw.UPF as pseudopotentials. These pseudos have 2
projectors for s and p channels, while only one for d channel. Are those
pseudopotentials accurate for such calculations?

This because we have read that two projectors/channel are needed, but in
our case the transition should be from a s state to a p state, which are
augmented with two projectors.


Andrea

FBK- ECT*
Trento
Italy
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