Common

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), label

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

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/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

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

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.

Example: "true false true"

Type vector

A vector is a space separated list of floating point numbers.

Example: "1.3 2.3e4 3 90"

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.

Example: "1 2 3"

Type integerquadrupel

Space separated list of three integers.

Example: "1 2 3 4"

Type integerpair

Space separated list of two integers

Example: "1 2"

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