[Pw_forum] SCF convergency

[Jun-jun Yang]

Hi, Eyvaz,

>
>Why you think about a local minima?

Because in my previous unconvergent run total energy had ever reached -5865 
Ry,
much lower than that of current convergent run. My co-worker used annealing
method in a MD run with CPMD to calculate the same system and got a total 
engergy
of about -5820 Ry.

>
>For test purpose, I assume, you can check lower
>conv_thr, too.

I'll try that:-)

>
> > Probably, I need to start the calculation from
> > another point to avoid
> > the local minimum. How can we do this in PWScf?
> >
>Not so clear what what do you want. Please clarify.

I was comparing scf calculation with an optimization problem of 
multivariable function.
Mathematically, when we got problem to reach a global minima, usually we 
need to
change a little our initial guess to start the search from a different point 
in the relevant
parameter space and see if it makes any difference.


Best regards,


Yang, Jun-jun

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