| 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-relaxed |
|---|---|
| Property Definition ID
The full Property Definition identifier using the Tag URI scheme.
| tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-relaxed-particles-relaxed |
| Title
A brief one-sentence description of this Property Definition.
| Static calculation of a non-orthogonal periodic cell of particles (cell relaxed, particles relaxed) |
| Description
A description about this Property Definition.
| Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles in an unrelaxed configuration and a corresponding relaxed configuration. Both the periodic cell vectors and the particle positions are allowed to change in the course of relaxation. |
| Contributor
The user or organization who initially contributed this Property Definition.
| karls |
| Maintainer
The user or organization who currently maintains this Property Definition.
| karls |
| Creation date
The date the Property Definition was "minted", based on its Tag URI.
| 2014-04-15 |
| Content on GitHub
The following content may be available on GitHub: Property Definition (an EDN file containing the Property Definition Keys listed below); Physics Validator (a script provided by the user for validating that an instance of the Property is physically valid); Property Documentation Wiki (the contents of the Wiki displayed at the bottom of this page).
|
Property Definition Physics Validator Property Documentation Wiki |
| type | float |
|---|---|
| has-unit | true |
| extent | [":" 3] |
| required | true |
| description | The [x,y,z] coordinates of each particle in the relaxed configuration. |
| type | float |
|---|---|
| has-unit | true |
| extent | [3] |
| required | true |
| description | 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. |
| type | float |
|---|---|
| has-unit | true |
| extent | [3] |
| required | true |
| description | 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. |
| type | float |
|---|---|
| has-unit | true |
| extent | [3] |
| required | true |
| description | 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. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The potential energy of the relaxed configuration. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | true |
| description | The element symbol for each particle. |
| type | float |
|---|---|
| has-unit | true |
| extent | [":" 3] |
| required | true |
| description | The [x,y,z] coordinates of each particle in an unrelaxed configuration. Corresponds to the initial guess used in the minimization. |
| type | float |
|---|---|
| has-unit | true |
| extent | [3] |
| required | true |
| description | 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. |
| type | float |
|---|---|
| has-unit | true |
| extent | [3] |
| required | true |
| description | 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. |
| type | float |
|---|---|
| has-unit | true |
| extent | [3] |
| required | true |
| description | 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. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The potential energy of the unrelaxed configuration. Corresponds to the initial guess used in the minimization. |
| type | float |
|---|---|
| has-unit | true |
| extent | [6] |
| required | false |
| description | 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. |
| type | float |
|---|---|
| has-unit | true |
| extent | [":" 3] |
| required | false |
| description | The [x,y,z] components of the force on each particle in the relaxed configuration. These should be zero. The deviation is an indication of the accuracy of the relaxation. |
| type | float |
|---|---|
| has-unit | true |
| extent | [6] |
| required | false |
| description | 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. |
| type | float |
|---|---|
| has-unit | true |
| extent | [":" 3] |
| required | false |
| description | The [x,y,z] components of the force on each particle in an unrelaxed configuration. Corresponds to the initial guess used in the minimization. |