[Pw_forum] On the argument charge for l or d orbital of pseudo potential

[Gabriele Sclauzero]

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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