Reused Elements
The following elements can occur more than once in the input file. There for they are listed separately.
Element: origin
| Type: | no content |
| XPath: | ./origin |
| Parent: | ./plot2d/parallelogram ./plot3d/box |
This element allows for specification of the following attributes: coord
Attribute: coord
| Type: | vect3d |
| Use: | optional |
| XPath: | ./origin/@coord |
Element: point
| Type: | no content |
| XPath: | ./point |
| Parent: | ./plot1d/path ./plot2d/parallelogram ./plot3d/box |
This element allows for specification of the following attributes: coord (required), breakafter, label
Attribute: breakafter
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | ./point/@breakafter |
Attribute: coord
| Type: | vect3d |
| Use: | required |
| XPath: | ./point/@coord |
Attribute: label
| Type: | string |
| Default: | "" |
| Use: | optional |
| XPath: | ./point/@label |
Element: plot1d
The element plot1d specifies sample points along a path. The coordinate space (lattice or cartesian) is chosen in the context of the parent.
| contains: | path (required) |
| XPath: | ./plot1d |
| Parent: | /input/phonons/phonondispplot /input/properties/bandstructure /input/properties/wfplot /input/properties/chargedensityplot /input/properties/exccplot /input/properties/elfplot /input/properties/gradmvecfield /input/properties/wannierplot /input/xs/excitonPlot/hole /input/xs/excitonPlot/electron |
Element: path
| contains: | point (required) |
| XPath: | ./plot1d/path |
This element allows for specification of the following attributes: steps (required), outfileprefix
Attribute: outfileprefix
A prefix to be prepended to the output files.
| Type: | string |
| Use: | optional |
| XPath: | ./plot1d/path/@outfileprefix |
Attribute: steps
| Type: | integer |
| Use: | required |
| XPath: | ./plot1d/path/@steps |
Element: plot2d
Defines a 2d plot domain.
| contains: | parallelogram (required) |
| XPath: | ./plot2d |
| Parent: | /input/properties/spintext /input/properties/stm /input/properties/wfplot /input/properties/chargedensityplot /input/properties/exccplot /input/properties/elfplot /input/properties/mvecfield /input/properties/xcmvecfield /input/properties/electricfield /input/properties/gradmvecfield /input/properties/fermisurfaceplot /input/properties/wannierplot /input/xs/excitonPlot/hole /input/xs/excitonPlot/electron |
Element: parallelogram
| contains: | origin (required) point (required) |
| XPath: | ./plot2d/parallelogram |
This element allows for specification of the following attributes: grid (required), outfileprefix
Attribute: grid
| Type: | integerpair |
| Use: | required |
| XPath: | ./plot2d/parallelogram/@grid |
Attribute: outfileprefix
A prefix to be prepended to the output files.
| Type: | string |
| Use: | optional |
| XPath: | ./plot2d/parallelogram/@outfileprefix |
Element: plot3d
Defines a 3d plot domain.
| contains: | box (required) |
| XPath: | ./plot3d |
| Parent: | /input/properties/wfplot /input/properties/chargedensityplot /input/properties/exccplot /input/properties/elfplot /input/properties/mvecfield /input/properties/xcmvecfield /input/properties/electricfield /input/properties/gradmvecfield /input/properties/fermisurfaceplot /input/properties/wannierplot /input/xs/excitonPlot/hole /input/xs/excitonPlot/electron |
This element allows for specification of the following attributes: usesym
Attribute: usesym
When set to "true", crystal symmetries are used in the determination of the 3D spatial grid. Also, in that case the whole unit cell is sampled.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | ./plot3d/@usesym |
Element: box
| contains: | origin (required) point (required) |
| XPath: | ./plot3d/box |
This element allows for specification of the following attributes: grid (required), outfileprefix
Attribute: grid
| Type: | integertriple |
| Use: | required |
| XPath: | ./plot3d/box/@grid |
Attribute: outfileprefix
A prefix to be prepended to the output files.
| Type: | string |
| Use: | optional |
| XPath: | ./plot3d/box/@outfileprefix |
Element: kstlist
The kstlist element is used in the LSJ and wavefunction plot element This is a user-defined list of ${ \bf k}$-point and state index pairs which are those used for plotting wavefunctions and writing ${ \bf L}$, ${ \bf S}$ and ${ \bf J}$ expectation values.
| contains: | pointstatepair (required) |
| XPath: | ./kstlist |
| Parent: | /input/properties/wfplot /input/properties/LSJ /input/properties/expiqr |
Element: pointstatepair
The element pointstatepair defines a ${ \bf k}$-point and state index pair.
| Type: | integerpair |
| XPath: | ./kstlist/pointstatepair |
Element: energywindow
| Type: | no content |
| XPath: | ./energywindow |
| Parent: | /input/properties/raman /input/xs |
This element allows for specification of the following attributes: intv, points
Attribute: intv
energy interval lower and upper limits.
| Type: | vect2d |
| Default: | "-0.5d0 0.5d0" |
| Use: | optional |
| XPath: | ./energywindow/@intv |
Attribute: points
number of points to be sampled linearly inside the energy interval including the lower limit.
| Type: | integer |
| Default: | "500" |
| Use: | optional |
| XPath: | ./energywindow/@points |
Element: qpointset
| contains: | qpoint (required) |
| XPath: | ./qpointset |
| Parent: | /input/phonons /input/xs |
Element: qpoint
a q-point is given in reciprocal space coordinates
| Type: | vect3d |
| XPath: | ./qpointset/qpoint |
Element: parts
| contains: | dopart (optional) |
| XPath: | /input/phonons/parts |
| Parent: | /input/phonons |
Element: dopart
| Type: | no content |
| XPath: | /input/phonons/parts/dopart |
This element allows for specification of the following attributes: id (required)
Attribute: id
This attribute is used to trigger lower-level tasks and is mainly used for testing, debugging, and the testing of new features. Do not use it unless you know what you are doing.
| Type: | string |
| Use: | required |
| XPath: | /input/phonons/parts/dopart/@id |
Data Types
The Input definition uses derived data types. These are described here.
Type fortrandouble
The type fortrandouble allows to use the letters "eEdDqQ" for exponent operators. This alters in what precision the number is parsed.
Type booleanlist
List of space separated booleans.
Type booleantriple
Space separated list of three booleans.
Type vector
A vector is a space separated list of floating point numbers.
Type integerlist
List of space separated integers.
Type vect3d
Three dimensional vector as three space separated floating point numbers.
Type vect2d
Two dimensional vector as two space separated floating point numbers.
Type integertriple
Space separated list of three integers.
Type integerquadrupel
Space separated list of three integers.
Type integerpair
Space separated list of two integers
Example: "1 2"