[Octopus-users] Try to fix some atoms during geometry optimization.

[Fan, Fa-gung]

Hi Octopus Users:

I try to fix the coordinates of some atoms while performing Geometry
Optimization.  But, I have not been successful.
What I did was very simple.  First, I ran the Na2 example that came with
octopus-2.0.1 to obtain the ground state.  Then, I modified/added the
followings to the example:
CalculationMode = geom
%Coordinates
 "Na" | 0.0 | 0.0 |  1.7 | yes
 "Na" | 0.0 | 0.0 | -1.7 | no
%
MoveIons = verlet

When the optimization converged, both "work-min.xyz" and "min.xyz" files
showed:
Na    0.0   0.0    1.47
Na    0.0   0.0   -1.47
However, the second Na atom should have been fixed at its original
position!  

Have I missed anything?  I appreciate for your helps.


				Fa-Gung Fan




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