[CPMD-list] convergence criteria

[Stephen Stackhouse]

Hi Everyone,

I am performing variable cell geometry optimisations using CPMD v 3.5.

I wondered if anyone could help me out. I am wondering if there is any
way of
calculating what the CELL convergence criteria in the input file
corresponds to
in terms of the convergence of the cell volume? In my simulations GEMAX
and
GNMAX always converge to the specified criteria, but the optimisation
continues
presumably because the CELL criteria have not been met--yet the cell is
only
changing in volume by 10e-2Bohr^3.

Many Thanks.

Stephen

--
Stephen Stackhouse
Centre for Computational Science
Department of Chemistry
Queen Mary, University of London
Mile End Road, London E1 4NS
Tel. +44 (0)20 7882 3253
Fax. +44 (0)20 7882 7794