[CP2K-user] Dipole moments in CP2K
ant... at gmail.com
Tue Sep 3 16:18:03 UTC 2019
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
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
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.
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