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

The answer is NO :
tolmxf tells when the optimisation of your positions will stop.
Toldff tells Abinit when a SCF calculation is considered converged.
Basically you computation is performed the following way :
SCF optimisation 1 -> stopped at toldff
atoms movement 1
SCF optiimisation 2 -> stopped at toldff
atoms movement 2
...
SCF optimisation N -> stopped at toldff
The forces are below tolmxf -> stop the computation.


On 4/16/07, Hongyi Zhao <hongyi.zhao@gmail.com> wrote:
> Hi all,
>
> Now, I do a structure relaxation of H_2 molecular in order to find its
> optimum interatomic distance, the following its my input file:
>
> -----------
> ionmov  3
> ntime   10
> tolmxf  5.0d-4
> xcart  -0.7   0.0 0.0
>         0.7   0.0 0.0
>
>         toldff  5.0d-5
>
>         nband    1
>         acell 10 10 10
>         ntypat 1
>         znucl 1
>
>         natom 2
>         typat 1 1
>         ecut 10.0
>
>
>         nkpt 1
>         nstep 10
>         diemac 1.0
>         diemix 0.5
> -----------
>
> My question is: can i only use the parameter *tolmxf* without the
> parameter *toldff* to do this thing?
>
> Thanks in advance.
>
> ---
> Hongyi Zhao
> GnuPG DSA: 0xD108493B


--
Pierre-Matthieu Anglade