The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hello,

It looks like you forgot your input/output file.

If you are sure of the cutoff energy and k-smapling convergence, and
if the SCF cycles converges correctly for all your optimisation it is
possible that the optimization algorithms of Abinit are not
efficiently dealing with your problem. This may happens when your
system is  either too far away from relaxation or have too muche
degrees of freedom.
In the second case it is always recommended to start by optimizing
only the atomic position before any structural relaxation.
In the other cases the best could be to use damped molecular dynamic.
Although slow, as long as the step size is small enough it can lead
you close to the ground state.

regards

PMA

On Mon, May 19, 2008 at 4:32 PM, ghada ameereh <ghaddosh@yahoo.com> wrote:
> dear abinitor:
> i want to calculate electronic properties of
> Ni4SiGe3.but in optimization output file we get lack
> of convegence (Etot changes continuously ), the input
> ,output and psp files are attached.(i began the
> optimization with orthorhombic lattice structure).if
> you have any information about this problem please
> send me and i will appreciate that for you.
>
> gada
>
>
>
>



-- 
Pierre-Matthieu Anglade