[CP2K-user] [CP2K:17345] is the Coulomb interaction removed from the real space part of pseudopotential?

[Jürg Hutter]

Hi

yes, the term Z*erf(a*r)/r is calculated within the Ewald method for the Hartree (Classical Coulomb) term.
See the papers cited in the output for details.

regards

Juerg Hutter

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Andy <ang.dionysos.gao at gmail.com>
Sent: Thursday, July 21, 2022 10:05 AM
To: cp2k
Subject: [CP2K:17343] is the Coulomb interaction removed from the real space part of pseudopotential?

 The local part of the GTH pseudopotential contains the long-ranged portion of Coulomb interaction from the ions.  But in the build_kohn_sham_matrix subroutine,  the Coulomb interaction from the ions are handled together with the Coulomb interaction from the electrons when solving the poisson equation to get the hartree potential. Does this mean that the Coulomb interaction is removed from the vppl_rspace variable, which is the real space part of the local pseudo potential from ions?

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