Dear Siesta users,
I was running PP test for Mg and I noticed that test valence potential is zero
when I set to all valence electron empty like this:
pt Mg Test -- 3s1 3p0 3d0 (inonic config +1)
Mg pb
0.0 0.0 0.0 0.0 0.0 0.0
3 3
3 0 0.00 0.00
3 1 0.00 0.00
3 2 0.00 0.00
If I remove this block then I get the potential. Any idea why is it so?
Is that mean in the complete ionization state, it does not calculate potential
for valence shell?
However in the example of Na in siesta, with such empty valence shell there is
positive potential.
Best regards,
Rajesh
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
