thank for your reply, but
cellside: fixes the unit-cell side lengths to their initial values (not
implemented yet).
cellangle: xes the unit-cell angles to their initial values (not
implemented yet).
so my meaning
1. is that my consstr.f is right or not:
2. should i use MD.VariableCell =T ans we
Hi
use GeometryConstraints
fore example
%block GeometryConstraints
cellside c
cellangle alpha beta gam
position from -1 to -10
rigid 1 2
center 1 2 0.0 0.0 1.0
stress 4 5 6
routine constr
%endblock GeometryConstraints
On Sun, Jun 15, 2014 at 1:04 AM, xu yuehua wrote:
>
> Hi,all:
>
> i want to
Hi,all:
i want to relax the geometry of the cell, but i only need relax the c
cellside, and fix the a, b side.
according to the manual;
i rewrite the cinstr.f the code is
*! and J.M.Soler, 1996-2006.*
*! *
*! Use of this software constitutes agreement with the full conditions*
*! given in the S
