Dear Prof. Marks,
Thank you for your explanations Sir. Comments
are very informative.
with regards,
On Wed, 6 Oct 2021 at 18:30, Laurence Marks
wrote:
> Some mixer and optimization comments, to clarify.
>
> 99.999% of cases where there are convergence problems are du
Some mixer and optimization comments, to clarify.
99.999% of cases where there are convergence problems are due to:
1) Inappropriate physics. A bad model does not have to have a fixed-point
solution, that is there may be no converged solution. (Nothing says there
has to be.)
2) Inappropriate num
I think that the original question of Shamik concerns PORT, and not MSR1. In
some cases, in particular with non-standard potentials, I could converge only
with PORT and with a very small mixing (typically 0.02). Then, I was checking
what happens if the calculation is restarted (after a save_lapw
NEWT is obsolete.
Also, as I said before, unfortunately Fabien's answer iwas not really
right. 🤓
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobod
On Wed, Oct 6, 2021, 2:20 AM Tran, Fabien wrote:
> 0.01 should in principle leads to slower convergence, except of course if
> 0.2 is too large and does not allow for convergence at all.
>
Sorry, but this is not how the mixing code works. The input parameter
mainly controls the maximum unpredict
Dear Prof. Tran,
Sorry to bother you again. What about changing PORT to
NEWT/NEW1 for force convergence?
with regards,
On Wed, 6 Oct 2021 at 12:57, shamik chakrabarti
wrote:
> Dear Prof. Tran,
>
> Thank you for your reply. It removes my confusion :)
>
> On
Dear Prof. Tran,
Thank you for your reply. It removes my confusion :)
On Wed, 6 Oct 2021 at 12:50, Tran, Fabien wrote:
> 0.01 should in principle leads to slower convergence, except of course if
> 0.2 is too large and does not allow for convergence at all.
>
> If the convergence
0.01 should in principle leads to slower convergence, except of course if 0.2
is too large and does not allow for convergence at all.
If the convergence can be achieved properly with 0.2 and 0.01, then the results
should be identical.
From: Wien on beha
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