[Pw_forum] ld1.x normalization and overlap integrals

[Eduardo Ariel Menendez P]

Hello,
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) =
0.0106
     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) =
0.0612
     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.
espresso-3.1/atomic_doc/all-electron/reference/cu.out

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.
 &input
        title='Pt',
        zed=78.0,
        rel=1,
        iswitch=1,
        xmin=-6.0,
        dx=0.005,
        lsd=0,
        config='[Xe] 4f14 5d8 6s2 6p0',
        dft='PZ',
        prefix='pt.ae.pz'
 /


Thanks
Eduardo