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Elastic constants for hexagonal crystals at zero temperature
Description Measures the hexagonal elastic constants for hcp structure by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key and the coordinate of the 2nd atom in the normed basis.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computes elastic constants with numerical deriviatives of the strain of the unit cell.
Contributor Junhao Li
Maintainer Junhao Li
Published on KIM 2017
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
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Citable Link https://openkim.org/cite/TD_612503193866_002
KIM Item TypeTest Driver
Properties as defined in kimspec.edn.
KIM API Version1.9.0
Simulator Name
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Programming Language(s)
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100.00% Python
Previous Version ElasticConstantsHexagonal__TD_612503193866_001

Tests using this Test Driver

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