Energy Problem

[Pankaj Mishra]

Dear All, 

If anyone has some idea, please reply. I will be very thankful. 

On Friday, 30 May 2014 18:46:55 UTC+2, Pankaj Mishra wrote:
>
> Dear All,
>
> I am trying to find the energy of water dimer for different O-O distances. 
> I am facing some strange problems. 
> 1) Potential energy is  "- ve". If i consider this as it is, then 
> potential energy is increasing as O-O distance reaches to equilibrium. In 
> reverse, equilibrium O-O distance should have minimum energy. Should i 
> consider "- ve" sign or not ? 
> 2) When  O-O distance is more than equilibrium, the potential energy 
> should increase significantly which is not happening. 
>
> I am doing ALL electron calculation with GAPW. Here i have attached my 
> input file. If u have any suggestion regarding, please tell me. 
>
> Thank you so much
>
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