[Pw_forum] BFGS Relaxation

[ashkan shekaari]

Dear Lorenzo
dt only works in cp MD .
Thanks so much for your attention.

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
On Jul 27, 2015 1:04 AM, "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr>
wrote:

> On Sunday, July 26, 2015 09:50:20 PM ashkan shekaari wrote:
> > Dear kanak
> > Ecutwfc is too small. Find the optimal value. Set ecutrho = 5*ecutwfc.
>
> Dear Ashkan,
> this is not the first time that I see you giving this advice. Do you have
> any
> specific reason for choosing a factor 5?
> Kanak only has norm-conserving pseudos, which normally do not require any
> more
> than the default value: ecutrho=4*ecutwfc. Using 5 instead of 4 would
> require
> an interpolation at every scf step, which takes cpu time and memory.
>
> > Set mixing mode local TF because of inhomogenity.
> > Set conv thr of order 10^-9set dt= 20
>
> dt is not used by BFGS
>
> kind regards
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/
> 23-24/4é16 Boîte courrier 115
> 4 place Jussieu 75252 Paris Cédex 05
>
>
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