[SIESTA-L] Fixing some atoms in SIESTA

Fri, 16 Feb 2018 13:00:57 -0800 

Dear SIESTA users, 

I'm working with SIESTA and I want to fix some atoms in all directions
and some at specific direction(s), e.g along xy. Let say I have two C
atoms (graphene), and one Li. I want to fix the C atoms in all the
directions while Li in xy only. How can I do this? I tried quite a few
things but in vain.

%block GeometryConstraints
   position  from 1 to 2  1.0  1.0  1.0
   position from 3 to 3   1.0  1.0   0.0
%endblock GeometryConstraints
and 

%block GeometryConstraints
   position 1  1.0  1.0  1.0
   position 2  1.0  1.0   1.0
   position 3   1.0  1.0   0.0
%endblock GeometryConstraints

etc, but I'm not able to fix. I need your help in this regard. 

Thanks and Regards 

Saif 

UFJF, Brazil

Responder a