[CP2K-user] Dipole moments in CP2K

Marcella Iannuzzi marci... at gmail.com
Wed Sep 4 07:06:20 UTC 2019

Dear Ant, 

There are no particular issues in calculating the dipole moment with cp2k, 
provided that the right methods and settings are used. 
It is not possible to give any advise with respect to the comparison to 
other codes without more information. 


On Tuesday, September 3, 2019 at 6:18:03 PM UTC+2, Ant wrote:
> I would like to repost a question I first asked a few days ago.  There 
> were no responses and the question was likely unclear.  I hope to have 
> improved it.
> I would like to use CP2K (Quickstep) to reproduce a predecessor's 
> calculations of the static relative permittivity.  He used a different 
> code.  So far our results are the same at lower pressure, but differ as 
> pressure increases.  I am trying to figure out why this might be happening.
> In CP2K, the calculation involves outputting the dipole moment.  Maybe 
> there is someone out there who knows whether CP2K may have advantages or 
> disadvantages as far as calculating the dipole moment compared to other 
> codes?  
> I have used the same physical conditions/ensemble, time step, functional, 
> kinetic energy cutoff, and boundary conditions (periodic) as my predecessor 
> did.  He used twice the number of molecules that I'm using and he also used 
> "heavy" water.  There's no other information available.  I'm a bit of a 
> newbie, so if anyone knows of any other possible source of discrepancy, I 
> would be grateful for any tips.  Thank you. 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190904/f8075ca4/attachment.htm>

More information about the CP2K-user mailing list