dear adf-list members:

                     i want to perform a calculation in ADF using
non-entire charge and relativistic fragments. In the Dirac input i
have modified the Z and the ion charge of Ag from Z=47 and Charge=0.0
to Z=46.6 Charge= -0.4. When I perform the ADF performance i obtain
the next Error message:

" Inconsistent nr. of Core Electrons"

I performanced a nonrelativistic calculation and there were no problem.

Here it is the Dirac input (1) of my ghost atom Ag and the keys I
introduced in the ADF input (2)

(1)

SILVER ATOM 3d CORE RELATIVISTIC
1000 15 1E-6 100.0 46.6 -0.4 107.88
0.30 0.30 2500.0 0.00001 0.00001
1 300 0 0 0 0 9
0.70 0.0 0.0
1.0 0.0 0.5 -1500. 2.0 0.0
2.0 0.0 0.5 -325. 2.0 0.0
2.0 1.0 0.5 -325. 2. 0.0
2.0 1.0 1.5 -325. 4. 0.0
3.0 0.0 0.5 -70.0 2.0 0.0
3.0 1.0 0.5 -70.0 2. 0.0
3.0 1.0 1.5 -70.0 4. 0.0
3.0 2.0 1.5 -60. 4. 0.0
3.0 2.0 2.5 -60.0 6. 0.0
4.0 0.0 0.5 -10.0 2. 0.0
4.0 1.0 0.5 -10.0 2. 0.0
4.0 1.0 1.5 -10.0 4. 0.0
4.0 2.0 1.5 -1.0 4. 0.0
4.0 2.0 2.5 -1.0 6. 0.0
5.0 0.0 0.5 -0.5 1. 0.0
0 0 0.0 0.0

(2)

relativistic scalar
corepotentials t12.Ag.466ClK <++
Gh.Agq466 1
Cl 2
K 3
end

ALLOW RELOPTINCONS

%Gh.Agq466 is the name of the ghost atom fragment Ag whit Z=46.6

Thank you in advance
Received on 2005-10-28 18:22:02