yukihiro_okuno at fujifilm.co.jp wrote:
> There are charge density peak around r=0 ( peak at r=0 ) from the
> argument charge Q_{i,j}.
I think it's name is _augmentation_ charge, since you augment (add to) the
charge a
contribution missing in the pseudo wfcs.
> I think p wave and d wave wave function must have node at
>
> r = 0, but the charge density from Q has peak around r = 0.
>
> We can see this fact from the values of UPF file simply.
>
> For example Zn.pz-van_ak.UPF file it was downloaded from PWSCF site,
By inspecting that file I noticed:
<PP_QIJ>
8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
<PP_RINNER>
1 8.00000000000E-01
2 8.00000000000E-01
3 8.00000000000E-01
4 8.00000000000E-01
5 8.00000000000E-01
</PP_RINNER>
So that maybe you have to apply an interpolation formula to get the correct Qij
inside
rinner (which should be 0.8). Have you taken into account this? If not maybe
you should
re-read a reply to your post
> http://www.democritos.it/pipermail/pw_forum/2009-January/011188.html
Bests,
GS
>
>
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