[CP2K:5669] Re: Doubts related to energy trends with XC functionals and cutoffs

[SRKC Sharma Yamijala]

Dear Samuel,

I have not performed such calculations with complete SCF convergence.I need
some time to report it.

I am providing both the tetra and planar structures xyz files in the mean
time (In the previous mail, I have given the energy differences of these
two clusters on GQD [Et - Ep]).

Thanking you for your support,
Sincerely,
Sharma.








********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************

On Thu, Sep 25, 2014 at 2:32 PM, Samuel Andermatt <
samuel.a... at student.ethz.ch> wrote:

> After one SCF cycle the energies are not converged. What happens if you
> perform SCF iterations until it is converged?
>
> If you want us to reproduce your calculations we would also need the
> au20_planar_on_bi_layer_6N-GQD.xyz file.
>
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