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PeriodicitySupport__VC_895061507745_001

Title
A single sentence description.
Verification Check of Support for Periodic Boundary Conditions v001
Description Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files.
Contributor tadmor
Maintainer tadmor
Author Ellad Tadmor
Publication Year 2018
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
VC_895061507745_001
Extended KIM ID
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PeriodicitySupport__VC_895061507745_001
DOI 10.25950/258c9b42
https://doi.org/10.25950/258c9b42
https://search.datacite.org/works/10.25950/258c9b42
KIM Item TypeVerification Check
Properties
Properties as defined in kimspec.edn.
Simulator Name
The name of the simulator as defined in kimspec.edn.
ase
Programming Language(s)
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100.00% Python
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