[CP2K:4660] nuclear-nuclear repulsion energy

hut... at pci.uzh.ch hut... at pci.uzh.ch
Thu Oct 3 09:40:28 CEST 2013


Hi

the nuclear repulsion energy is never explicitely calculated in
Quickstep. The reason for that is that using the GPW method
only the total electrostatic energy (nuclear+electronic) is
calculated. This is needed in periodic calculations to avoid
non-converging sums.
Of course, for non-periodic systems you can easily calculate 
this quantity from the trajectory output.

regards

Juerg Hutter 

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Hanning Chen 
Sent by: cp... at googlegroups.com
Date: 10/02/2013 04:27PM
Subject: [CP2K:4660] nuclear-nuclear repulsion energy

Dear CP2k developers,

  Is there anyway to print out the nuclear-nuclear (ion-ion) repulsion energy in CP2K DFT (QuickStep) simulation? I could not find the option in the input manual for such print-out, or please kindly let me know which source file in CP2K is in charge of the ion-ion repulsion energy.
 
  Thanks.

Chen
  
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