On Tue, 15 Dec 2009, [email protected] wrote:
Hi all
I am trying to optimize a crystal with some restrictions, such alpha,
beta, and gamma angles are constants. Moreover, I also want to fix the
unit-cell side lengths to their initial values for b and c. This is my
file constr.f:
Hi
I just would do an "energy" over "a" scan, with Atom positions in
"LatticeVectors" and "VariableCell F".
Cheers Marcel
PS: If this doesn't help, and you still want to use the constr.f routine
try to generate some output in your constr.f.
