Dear Alvaro Trueba,

The error: Inconsistent nr. of Core Electrons
normally means that you used a different core in the dirac calculation
than in the
adf calculation.
You changed a Ag.3d Dirac file (up to 3d frozen), which means your basis
set should also be Ag.3d

I did not have any problems doing:

$ADFBIN/dirac -n1 < ag4663d
mv TAPE12 t12.rel

$ADFBIN/adf -n1 << eor
 Create Gh.ag q=46.6 $ADFRESOURCES/ZORA/DZ/Ag.3d
 relativistic scalar zora
 Corepotentials t12.rel &
  Gh.ag 1
 end
end input
eor

Nota that I would use a dirac file that looks like:

SILVER ATOM 3d CORE RELATIVISTIC
1000 15 1E-6 100.0 46.6 0.0 107.88
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 0.60 .0
0 0 0.0 0.0

but this should change the results only slightly.
Do not use the key: ALLOW RELOPTINCONS
unless you know exactly what you are doing.

Best regards,
Erik van Lenthe
SCM

You wrote:

>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 2005-10-31 09:49:43