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Tagged with periodic-boundary-conditions cp2k
2 questions
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Kinetic energy cut-off for Gaussian-type orbitals when applying periodic boundary conditions [duplicate]
I have a solid with PBC (periodic boundary conditions) and I want to perform a DFT simulation. I use GTO as the basis. In a paper I read, I can transform the GTO to a Bloch function (crystalline ...
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7
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CP2K Spherical Cell [closed]
I'm trying to run a gas phase cluster calculation in CP2K. I want to create an outside force to constrain water molecules that are in the simulation within a radius of a central ion. I want to create ...
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