Re: [SIESTA-L] constrain moves

[Nick Papior]

On 16 Apr 2016 20:57, "Mostafa Shabani" 
wrote:
>
> Dear siesta users
>
> For 20 atoms in unit cell we want to constrain all atoms moves in all
directions except for atoms number 11 and 16 that are fixes just in x and y
directions and are free to move in z direction.
>
> W use this block GeometryConstraints in fdf input file
>
>
> %block GeometryConstraints
>
> position from -1 to -10
> position from -12 to -15
> position from -17 to -20
> center 11 16 1.0  0.0  0.0
> center 11 16 0.0  1.0  0.0
>
> %endblock GeometryConstraints
>
> is it true?
No, why would you use negative indices?
You should be able to achieve your desired effect with this:
%block GeometryConstraints
position from 1 to 10
position from 12 to 15
position from 17 to 20
position 11 16 1.0  0.0  0.0
position 11 16 0.0  1.0  0.0
%endblock GeometryConstraints
>
>
> Thanks in advance
>

[SIESTA-L] constrain moves

[Mostafa Shabani]

Dear siesta users

For 20 atoms in unit cell we want to constrain all atoms moves in all
directions except for atoms number 11 and 16 that are fixes just in x and y
directions and are free to move in z direction.

W use this block GeometryConstraints in fdf input file


%block GeometryConstraints

position from -1 to -10
position from -12 to -15
position from -17 to -20
center 11 16 1.0  0.0  0.0
center 11 16 0.0  1.0  0.0

%endblock GeometryConstraints

is it true?


*Thanks in advance*