[CP2K:5362] Re: Energy Problem

[Rafał Roszak]

On Tue, 3 Jun 2014 06:33:57 -0700 (PDT)
Pankaj Mishra <pkmis... at gmail.com> wrote:

> But i bit wonder that all electron calculation with GAPW is showing some 
> discrepancies. All electron calculations are still not giving the correct 
> potential energy surface. 

How big is this differences? Could you sent us total energy value for each point (e.g. in txt file which can be visualize in gnuplot)? Maybe EPS_SCF should be more tight (e.g. 10-6 or 10-7).

Best Regards

Rafal