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Elastic constants for cubic crystals at zero temperature and pressure v005
Description Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
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Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Published on KIM 2019
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Funding Not available
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DOI 10.25950/49c5c255
KIM Item TypeTest Driver
Properties as defined in kimspec.edn.
KIM API Version2.0
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Programming Language(s)
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100.00% Python
Previous Version ElasticConstantsCubic__TD_011862047401_004

Tests using this Test Driver

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