[CP2K:5355] Re: Energy Problem

[hut... at chem.uzh.ch]

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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Pankaj Mishra 
Sent by: cp... at googlegroups.com
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
  
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
 To post to this group, send email to cp... at googlegroups.com.
 Visit this group at http://groups.google.com/group/cp2k.
 For more options, visit https://groups.google.com/d/optout.