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PeriodicitySupport__VC_895061507745_000

Title
A single sentence description.
Support for Periodic Boundary Conditions
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.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor tadmor
Maintainer tadmor
Creator
Publication Year 2017
Item Citation Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
VC_895061507745_000
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
PeriodicitySupport__VC_895061507745_000
Citable Link https://openkim.org/cite/VC_895061507745_000
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)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python


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