When I increased the energy cutoff to 300Ry and lattice constant of the
box to 20A, I found the result became even worse--the distance was about
1.5A and the magnetic moment was 1.9! I don't know the reseaon. It is
quite strange!
Perhaps, it was caused by the basis set or pseudopotential. Coul
> Dear Siesta user,
>
> When I put a Ti adatom on benzene (C6H6)--the initial vertical distance
> between Ti adatom and the C atom was 2.1Ang, after lattice relaxation,
> the distance was 2.05 Ang. However, when I changed the initial distance
> between them to 1.98 Ang, finally I got 1.92 Ang (The
This might be the problem of getting stuck in local minimum with CG. Try
MD instead (annealing or Verlet, Nose at not very high temperature).
Secondly, this may be caused by the incompleteness of the basis. i.e.
when the molecules are closer they can use bigger part of another
molecule's basis
Dear Siesta user,
When I put a Ti adatom on benzene (C6H6)--the initial vertical distance
between Ti adatom and the C atom was 2.1Ang, after lattice relaxation,
the distance was 2.05 Ang. However, when I changed the initial distance
between them to 1.98 Ang, finally I got 1.92 Ang (The only d
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