The ABINIT Users Mailing List ( CLOSED )

[Konstantin Rushchanskii <konstantin.rushchanskii@cea.fr>]

Dear John
>         I have done the acell optimization,and it was converged.But
> when I use the converged acell to do another scf calculation ,I find
> the cartesian force is much larger than the converged tolmxf.

I have some ideas.
Maybe your initial geometry (I mean acell) is significantly different 
from converged one.
ABINIT generates the basis set (number of plane waves) only on the first 
step and then keeps it during the optimization. If you restart SCF 
calculation with converged geometry obtained in your first run, the 
number of plane waves can be different, and correspondingly the 
calculated forces and total energy are not the same. So you need to 
reconverge the system again or tune your ecut, ecutsm and dilatmx 
parameters in the first run.

Regards,
Konstantin