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Cohesive energy versus lattice constant curve for monoatomic cubic lattices v002
Description This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
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Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Published on KIM 2018
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Funding Not available
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DOI 10.25950/c6746c52
KIM Item TypeTest Driver
Properties as defined in kimspec.edn.
KIM API Version2.0
Simulator Name
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Programming Language(s)
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96.64% Shell
3.36% Python
Previous Version CohesiveEnergyVsLatticeConstant__TD_554653289799_001

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