[Wien] about surface structure optimized

[Stefaan Cottenier]

From: "L. D. Marks" <L-marks at northwestern.edu>

> Please see the section in the UG about minimizing, the
> "min" command.
>
> On Mon, 12 Jul 2004, WANG Yuan Xu wrote:

> > But when I "run_lapw -fc 1 ", Force converged can be
> > reached. The FGL is large.

Moreover, your probably need to specify .e.g -i 90 (run_lapw -i 90 -fc 1) in
order to go beyond the default 20 iterations: in a big cell, it is likely
force convergence will not be reached after only 20 iterations.

Stefaan