Energy Conservation Problems

[Matthias Krack]

Hi,

you have to select the 

RUNTYPE debug

to activate the &DEBUG section. Then you will get an output of analytical 
and numerical forces.Moreover, I would switch back to the print_level 
medium.

Matthias

On Monday, 27 October 2014 23:27:40 UTC+1, August Melcher wrote:
>
> I'm a bit confused on how to activate the printing of both the analytic 
> and numerical forces. I tried using the print option debug as well as 
> &DEBUG DEBUG_FORCES and neither option nor the combination of the two seems 
> to print out two different sets of forces.
>
> I tried running SCF with an argon dimer and OT/CG/GOLD and got the 
> attached convergence behavior. It appears to converge to the same number in 
> each outer SCF loop but still is not being considered converged. Does this 
> indicate any specific problem with the derivatives?
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141028/0d104122/attachment.htm>