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

[yukihiro_okuno at fujifilm.co.jp]

Dear PWSCF Users and Dr. Gabriele.

Thank you for your reply.

>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

Of course we tried the interpolation formula and the result was same.
Basically,

the Qfun(r) is correct also in the region (r < rinner ) as  already written

in your suggested post. Please see the post.


> http://www.democritos.it/pipermail/pw_forum/2009-January/011188.html

and furthermore, it can also be seen from the UPF file Zn.pz-van_ak.UPF
<PP_QFCOEF>

section with Qij  with i=5, j=5 case  (which is the case l(i)=2, l(j)=2 ),

or i=6, j=6 case   (also l(i)=2, l(j)=2 case),

the coefficient of Q^{L=0}_{ij}(r) has non zero  coefficient C_{0} =
1.495560*10^{2}

(for i=5, j=5) with Q^{L=0}_{ij}(r) = r^{L}*(C_{0} + C_{1}*r^{2} + ..... )
, which has

weight around r=0 when L=0.

L=0 is possible when the angular momentum of beta_{i} and beta_{j} is same,

(Q_{ij}) .

I think the origin of weight around r=0 of augumentation charge comes from
the

L=0 component of Q function, and why C_{0} coefficient is not zero for

Q_{ij} with l(i)=l(j)=2 case (Zn case) ?


Sincerely.

Yukihiro Okuno.
Yukihiro Okuno.