Dear Nick,
Thanks for your suggestion.
I have tried it, and it succeeded. If I want to fix atom 1 to 3 the x and y
coordinates, I should write two lines,
position from 1 to 3 1.0 0.0 0.0 # no movement in x-direction
position from 1 to 3 0.0 1.0 0.0 # no movement in y-direction
which c
Dear Nick,
Thanks very much for your suggestion.
I will try it.
With best regards.
Guangping
2014-08-13
发件人：Nick Papior Andersen
发送时间：2014-08-13 16:26
主题：Re: [SIESTA-L] can not constrain atom using constr.f (with attched constr.f)
收件人："siesta-l@uam.es"
抄送：
In some versions of siesta y
In some versions of siesta you can do:
%block GeometryConstraints
position from 1 to 10 1. 0. 0. # no movement in x-direction
position from 1 to 10 0. 1. 0. # no movement in y-direction
position from -10 to -1 1. 0. 0.
position from -10 to -1 0. 1. 0.
%endblock GeometryConstraints
Try it out and s
Hi Guangpin,
I might be mistaken but, if it is real MD (as opposed to purely
structural, 0 K, optimization) ...¿ how about the velocities ?.
Atoms are given random velocities from a Maxwell-Boltzmann
distribution according to the specified initial T. Thus, killing
the forces wouldn't be enough to
Thanks Philippe
Thanks a lot for the detailed reply. I would like to start some of my
calculations
and find out how systematic variation of these parameters will change the
properties of system
(and surely looking in to the literature you suggested) .
Thanks once again Maxim Arsent for showing in
Vasudevan,
You don't need to speak French to understand the fig 5.5 of this thesis
manuscript (if it was Chinese it would be the same).
350-400 Ry is sufficient to decrease the numerical error below the
physical thresholds used for a structural minimization
as you can see. But it induces a lon
Dear all,
I wan to do molecular dynamics for part of my system. So I use constr.f to
constrain some of the atoms. As attached my constr.f, during the molecular
dynamics, I want only my first 10 and last 10 atoms rigidly move along z axis.
So, there only two dimensions unstricted for the 20 atom
