[Pw_forum] linmin error#2

[Stefano de Gironcoli]

celldm(3) is the c/a ration of your cell..
it should be large enough that your cell contain the slab + some vacuum
otherwise you are conpenetrating the slab in the cell centered at the origin
with its periodic replicas in the zeta direction and your confirguration
is just wrong.

stefano

Pingo Mutombo wrote:

> Dear Stefano,Eyfaz,,
> I found out that in order to prevent the message error to occur, I have to
> increase celldm(3) from 2.5 to 8. This would mean that this parameter
> somehow played a role in the relaxation process.Am I wrong?
> Regards,
>           Pingo
>
> On Wed, 15 Jan 2003, Eyvaz Isaev wrote:
> > >