[Pw_forum] Convergence issues

[Yantao Wu]

Dear Paolo,

Thank you very much for your reply. But shouldn't  "ion_dynamics" only
affect the ionic steps? But I have difficulty in the scf convergence. The
total energy fluctuates in the region of -1167.35 +/- 0.05 Ry. Convergence
with a threshold 10^-7 seems to be hopeless. I don't know if this is
normal. From your experience, do you think it's okay to bring the threshold
from 10^-7 to 0.1 ?

Thanks very much,
Yantao Wu


On Wed, May 29, 2013 at 12:33 AM, Paolo Giannozzi
<paolo.giannozzi at uniud.it>wrote:

> On Tue, 2013-05-28 at 19:11 -0700, Yantao Wu wrote:
>
> > &IONS
> >   ion_dynamics      = "damp"
>
> try 'bfgs'
>
> >   pot_extrapolation = "second_order",
> >   wfc_extrapolation = "second_order"
>
> these are useless
>
> P.
> --
> Paolo Giannozzi <paolo.giannozzi at uniud.it>
> DCFA, Univ. Udine
>
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