| 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 |
|---|---|
| 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-fixed |
| Title
A brief one-sentence description of this Property Definition.
| Static calculation of a non-orthogonal periodic cell of particles (cell relaxed, 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 periodic cell vectors are allowed to change in the course of relaxation, but the fractional particle positions are held fixed. |
| 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] 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 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. |
| 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. |
| 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 forces will not be zero in general since the particle positions are held fixed during 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 unrelaxed configuration. |
| type | float |
|---|---|
| has-unit | true |
| extent | [":" 3] |
| required | false |
| description | The [x,y,z] components of the force on each particle in the unrelaxed configuration. |