[CP2K-user] [CP2K:18433] question about CP2K metadynamic potential energy
alh chin
alhchin at gmail.com
Fri Feb 10 07:40:59 UTC 2023
Dear developers and users
when doing any kind of metadynamics with CP2K, there is an external
potential added to calculate the forces. My question is,
Is the external potential added to the CP2K output "POTENTIAL
ENERGY[hartree]" term?
To my understanding this "POTENTIAL ENERGY" the "single point energy" and
is directly from the Schrodinger eq., which does not include the external
potential. (Am I correct?)
Thanks!
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