[Pw_forum] Specify the states to be pseudized

[Paolo Giannozzi]

On Dec 14, 2006, at 4:27 , naivebamboo Huang wrote:

> I downloaded the PBE pseudopotential for Bi from abinit website
> and tried to convert it to UPF format. When I run fhi2upf.x, I was
> asked to input "label, occupancy" . I don't know how to do that
> because I know little about the details of pseudopotential.

but you should know that the Bi atom has [Xe] 4f14 5d10 6s2 6p3
electronic configuration, so the labels and occupancies of the valence
states are 6s and 2, 6p and 3, presumably

> Another related question is how to specify the states to be pseudized
> in ld1.x

it is explained in detail in the documentation (atomic_doc/)

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy