Hi Walter,
Have you tried "position from 1 to 68" ?. That's exactly what the manual
example quotes.
Bye,
Roberto
Walter Cañón wrote:
Dear Siesta Users, i had try to perform a geometry optimization of
some atoms only, using geometry constrains in Siesta3
I havd try diferent set of parameters to do it, in the
GeometryConstraints section with position -1 to -68 and 1 to 68, but
always the geometry optimization is perform to all the atoms.( The
atoms i want to fix are from 1 to 68)
Can anyone help me with this, PLEASE!!!
This is the input file (*.fdf)
Thanks in Advance
Walter
Here is the file:
...
%block GeometryConstraints
position 1 to 68
%endblock GeometryConstraints
--
Walter Alberto Cañón Mancisidor
Químico, Licenciado en Química
Candidato a Doctor en Química
Laboratorio de Magnetismo Molecular
Facultad de Ciencias Químicas y Farmacéutica
Universidad de Chile
Tel: 56 (2) 978-2987
[email protected] <mailto:[email protected]>
