Dear Siesta users,
I have been trying to optimize a 32 atom 2D supercell of Germanium Carbide.
For that I am trying to test the convergence of my system with respect to
the k-mesh value. Following according to the siesta hands on tutorial, I
have run optimization of the system with k-mesh value st
Thank you Sir, for your kind help.
On 8 February 2018 at 10:51, Nick Papior wrote:
> Dear Sunetra,
>
> You can try and set this variable:
>
> NaiveAuxiliaryCell true
>
> and sometimes this may help as well:
> FixAuxiliaryCell true
>
> 2018-02-07 10:16 GMT+01:00 Sunetra Das :
>
>> Dear SIESTA use
Dear Nick Sir,
I am thankful for your reply.
Regards
Ananya
On 9 Feb 2018 2:35 a.m., "Nick Papior" wrote:
> Dear Anaya,
>
> If you search the mailing list about mixing you will find that there is no
> way to generalize parameters for optimal convergence for *all* systems.
>
> I.e. *you* have t
