[Pw_forum] ld1.x normalization and overlap integrals
Eduardo Ariel Menendez P
emenendez at macul.ciencias.uchile.cl
Sat Aug 26 19:36:55 CEST 2006
Doing an all-electron calculation with atomic code (ld1.x) I can read
from the output that the overlap integrals are not zero
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0172 <r2> = 0.0004 r(max) =
s(1S/2S) = -0.036214
s(1S/3S) = -0.015876
s(1S/4S) = -0.007834
s(1S/5S) = -0.003464
s(1S/6S) = -0.001003
s(2S/2S) = 1.000000 <r> = 0.0724 <r2> = 0.0062 r(max) =
s(2S/3S) = -0.010197
I think that the overlap integrals should 0. They are small, but should be
zero or at least, decrease if the radial mesh is made finer. I have seen
this behaviour in the exmaples, e.g.
In my case, the overlap integrals are 0.000000 if rel=0 or rel=2,
and give the avobe numbers if rel=1.
This is the input file.
config='[Xe] 4f14 5d8 6s2 6p0',
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