[CP2K:5355] Re: Energy Problem

[Pankaj Mishra]

Dear  Hutter,

Thank you so much for your reply. I found my mistake. 

1) I didn't use CENTER_COORDINATES to center my non-periodic system. 
2) I am getting expected result with GPW for potential energy surface. 

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. 
If you have some explanation or any issue related to GAPW, i will be happy 
to know.

Thank you so much 

On Tuesday, 3 June 2014 15:25:10 UTC+2, jgh wrote:
>
> Hi 
>
> I'm guessing from your question that you have a problem with the 
> definition of potential energy. 
> In any case, you can get the potential energy curve by plotting 
> the 'Total Energy' of a series of calculations with different 
> bond distance. 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Pankaj Mishra 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 06/02/2014 02:48PM 
> Subject: [CP2K:5355] Re: Energy Problem 
>
> 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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