configuration-nonorthogonal-periodic-3d-cell-fixed-particles-relaxed


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configuration-nonorthogonal-periodic-3d-cell-fixed-particles-relaxed
Property Definition ID
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tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-relaxed
Title
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Static minimization of non-orthogonal periodic cell with fixed cell vectors (cell fixed, particles fixed)
Description
A description about this Property Definition.
Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles at zero absolute temperature in an unrelaxed configuration and a corresponding relaxed configuration. The particle positions are allowed to change in the course of relaxation, but the periodic cell vectors are held fixed.
Contributor
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karls
Maintainer
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karls
Creation date
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2014-04-15
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Property Definition Keys


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relaxed-configuration-positions

typefloat
has-unittrue
extent[":" 3]
requiredtrue
descriptionThe [x,y,z] coordinates of each particle in the relaxed configuration.

relaxed-potential-energy

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe potential energy of the relaxed configuration.

species

typestring
has-unitfalse
extent[":"]
requiredtrue
descriptionThe element symbol for each particle.

unrelaxed-configuration-positions

typefloat
has-unittrue
extent[":" 3]
requiredtrue
descriptionThe [x,y,z] coordinates of each particle in the unrelaxed configuration. Corresponds to the initial guess used in the minimization.

unrelaxed-periodic-cell-vector-1

typefloat
has-unittrue
extent[3]
requiredtrue
descriptionThe [x,y,z] components of periodic cell vector 1 in the unrelaxed configuration. Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad.

unrelaxed-periodic-cell-vector-2

typefloat
has-unittrue
extent[3]
requiredtrue
descriptionThe [x,y,z] components of periodic cell vector 2 in the unrelaxed configuration. Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad.

unrelaxed-periodic-cell-vector-3

typefloat
has-unittrue
extent[3]
requiredtrue
descriptionThe [x,y,z] components of periodic cell vector 3 in the unrelaxed configuration. Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad.

unrelaxed-potential-energy

typefloat
has-unittrue
extent[]
requiredtrue
descriptionThe potential energy of the unrelaxed configuration.

relaxed-cauchy-stress

typefloat
has-unittrue
extent[6]
requiredfalse
descriptionThe [xx,yy,zz,yz,xz,xy] (i.e. [11,22,33,23,13,12]) components of the Cauchy stress conjugate to the shape of the periodic cell in the relaxed configuration. These should be zero. The deviation is an indication of the accuracy of the relaxation.

relaxed-configuration-forces

typefloat
has-unittrue
extent[":" 3]
requiredfalse
descriptionThe [x,y,z] components of the force on each particle in a relaxed configuration. These should be zero. The deviation is an indication of the accuracy of the relaxation.

unrelaxed-cauchy-stress

typefloat
has-unittrue
extent[6]
requiredfalse
descriptionThe [xx,yy,zz,yz,xz,xy] (i.e. [11,22,33,23,13,12]) components of the Cauchy stress conjugate to the shape of the periodic cell in the unrelaxed configuration.

unrelaxed-configuration-forces

typefloat
has-unittrue
extent[":" 3]
requiredfalse
descriptionThe [x,y,z] components of the force on each particle in the unrelaxed configuration.


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