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

Property Definition (short name) A common way to refer to the Property Definition. Note there may be multiple Property Definitions with the same short name, to fully distinguish between Property Definitions the full Tag URI must be used (the Property Definition ID). configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-fixed tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-fixed Static calculation of a non-orthogonal periodic cell of particles (cell relaxed, particles fixed) 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 periodic cell vectors are allowed to change in the course of relaxation, but the fractional particle positions are held fixed. karls karls 2014-04-15 Property Definition Physics Validator Property Documentation Wiki
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#### relaxed-periodic-cell-vector-1

type float true [3] true The [x,y,z] components of periodic cell vector 1 in the relaxed configuration. Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad.

#### relaxed-periodic-cell-vector-2

type float true [3] true The [x,y,z] components of periodic cell vector 2 in the relaxed configuration. Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad.

#### relaxed-periodic-cell-vector-3

type float true [3] true The [x,y,z] components of periodic cell vector 3 in the relaxed configuration. Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad.

#### relaxed-potential-energy

type float true [] true The potential energy of the relaxed configuration.

#### species

type string false [":"] true The element symbol for each particle.

#### unrelaxed-configuration-positions

type float true [":" 3] true The [x,y,z] coordinates of each particle in the unrelaxed configuration. Note that these positions are given in absolute units, but it is the fractional positions of the coordinates that are held fixed when the energy of the periodic cell is minimized with respect to the cell vectors. This means that at the end of the minimization in general the positions are no longer equal to the values stored in this array. Instead the fractional coordinates in the unrelaxed configuration would have to be computed and then multiplied by the relaxed cell vectors to obain the final positions.

#### unrelaxed-periodic-cell-vector-1

type float true [3] true The [x,y,z] components of periodic cell vector 1 in the unrelaxed configuration. Corresponds to the initial guess used in the minimization. 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

type float true [3] true The [x,y,z] components of periodic cell vector 2 in the unrelaxed configuration. Corresponds to the initial guess used in the minimization. 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

type float true [3] true The [x,y,z] components of periodic cell vector 3 in the unrelaxed configuration. Corresponds to the initial guess used in the minimization. Note that periodic cell vector 1, periodic cell vector 2, and periodic cell vector 3 must form a right-handed triad.

#### unrelaxed-potential-energy

type float true [] true The potential energy of the unrelaxed configuration.

#### relaxed-cauchy-stress

type float true [6] false The [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

type float true [":" 3] false The [x,y,z] components of the force on each particle in the relaxed configuration. These forces will not be zero in general since the particle positions are held fixed during minimization.

#### unrelaxed-cauchy-stress

type float true [6] false The [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

type float true [":" 3] false The [x,y,z] components of the force on each particle in the unrelaxed configuration.

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