[CP2K:3713] why energies the same?

Teodoro Laino teodor... at gmail.com
Tue Jan 24 19:32:54 UTC 2012

Hi Cheta,

"around -3128 Hartree [..]" means almost nothing. Keep in mind that 1 H is a huge quantity, so differences of 0.1 are still pretty significant.
Of course there is always the (remote) possibility that you have some errors in your input files. Unfortunately, that's only speculation, unless you do not share them with all the Folks here...


On Jan 24, 2012, at 8:22 PM, Chetan Mahajan wrote:

> Hi Folks
> I am new to this field, learning it. We are carrying out AIMD simulations using cp2k of water solvated acidic-basic membrane systems. I have a question as follows:
> For three different configurations of atomic nuclei, initial potential energy as calculated by cp2k is almost same around -3128 Hartree. 
> These configurations are 
> 1. Configuration at the end of classically equilibrating the system with DREIDING hydrogen bonding potential ON
> 2. Configuration at the end of classically equilibrating the system with such potential OFF
> 3. Initial configuration BEFORE any classical equilibration. 
> Isn't the potential energy supposed to vary with change in nuclear positions? 
> If case 1 and 2 are same, fine a possibility, but even case 3 is same, which is very strange. It's a system completely away from classical equilibrium. 
> Thanks
> Chetan
> -- 
> Chetan V Mahajan
> PhD candidate, Ganesan Group
> Department of Chemical Engineering
> The University of Texas at Austin
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
> For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.

More information about the CP2K-user mailing list