[Pw_forum] Specify the states to be pseudized

[Paolo Giannozzi]

On Dec 15, 2006, at 6:08 , naivebamboo Huang wrote:

> Dear Paolo,
>   Thanks. I checked the ground state of Bi and thought the "label,  
> occupancy" can be
>    6S 2
>    6P 3
>    7S 0
>    6D 0

no it cannot: conventional pseudopotentials have one potential
per l, so if you have four potentials, they are s,p,d,f.

> Is the sequence of the input important? I mean, if I input "7S, 0"
> first in the conversion, is the result the same?  (considering fhi
> may have some sequence)  Also, I don't know if FHI input use
> the same "label, occupancy" (it only give the configuration
> [Xe] 4f14 5d10 6s2 6p3). These are not clear in the document
> about fhi2upf.x .

labels are used only to label atomic pseudo-wavefunctions.
Occupancies are used only to generate the starting charge.
The only really important parameter in the conversion is lloc.

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy