exciting

a full-potential all-electron package implementing linearized augmented planewave methods

Input reference: common

Reused Elements

The following elements can occur more than once in the input file. They are listed here.

Element: origin

Type:	no content
XPath:	/origin
Parent:	/plot2d/parallelogram/origin /plot3d/box/origin

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/point /plot2d/parallelogram/point /plot3d/box/point

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/plot1d /input/properties/bandstructure/plot1d /input/properties/wfplot/plot1d /input/properties/chargedensityplot/plot1d /input/properties/exccplot/plot1d /input/properties/elfplot/plot1d /input/properties/gradmvecfield/plot1d /input/properties/wannierplot/plot1d /input/xs/excitonPlot/hole/plot1d /input/xs/excitonPlot/electron/plot1d /input/eph/target/plot1d

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/plot2d /input/properties/stm/plot2d /input/properties/wfplot/plot2d /input/properties/chargedensityplot/plot2d /input/properties/exccplot/plot2d /input/properties/elfplot/plot2d /input/properties/mvecfield/plot2d /input/properties/xcmvecfield/plot2d /input/properties/electricfield/plot2d /input/properties/gradmvecfield/plot2d /input/properties/fermisurfaceplot/plot2d /input/properties/wannierplot/plot2d /input/xs/excitonPlot/hole/plot2d /input/xs/excitonPlot/electron/plot2d

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/plot3d /input/properties/chargedensityplot/plot3d /input/properties/exccplot/plot3d /input/properties/elfplot/plot3d /input/properties/mvecfield/plot3d /input/properties/xcmvecfield/plot3d /input/properties/electricfield/plot3d /input/properties/gradmvecfield/plot3d /input/properties/fermisurfaceplot/plot3d /input/properties/wannierplot/plot3d /input/xs/excitonPlot/hole/plot3d /input/xs/excitonPlot/electron/plot3d /input/xs/realTimeTDDFT/screenshots/deltadensityplot/plot3d

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/kstlist /input/properties/LSJ/kstlist /input/properties/expiqr/kstlist

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/energywindow /input/xs/energywindow

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/qpointset /input/xs/qpointset

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/parts

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

Element: qpoints

The meaning is similar to qpointset, but the q-points are qualified by their indexes. Here, it is possible to give many sets of q-points, each set starting at qi and going to qf.

Type:	no content
XPath:	/qpoints
Parent:	/input/gw/taskGroup/Coulomb/qpoints /input/gw/taskGroup/polarizability/qpoints /input/gw/taskGroup/epsilon/qpoints /input/gw/taskGroup/invertEpsilon/qpoints /input/gw/taskGroup/irreducibleMapping/qpoints /input/gw/taskGroup/cc4sInterface/qpoints

This element allows for specification of the following attributes: qf, qi

Attribute: qf

Index of the last q-point in this set. -1 (or any negative number) is interpreted as the last q-point in the grid.

Type:	integer
Default:	"1"
Use:	optional
XPath:	/qpoints/qf

Attribute: qi

Index of the first q-point in this set.

Type:	integer
Default:	"1"
Use:	optional
XPath:	/qpoints/qi

Element: kpoints

This element is the equivalent of qpoints for k-points.

Type:	no content
XPath:	/kpoints
Parent:	/input/gw/taskGroup/sigmac/kpoints /input/gw/taskGroup/sigmax/kpoints /input/gw/taskGroup/vxc/kpoints /input/gw/taskGroup/QPEigenvalues/kpoints /input/gw/taskGroup/cc4sInterface/kpoints /input/gw/taskGroup/optimizedVxc/kpoints

This element allows for specification of the following attributes: kf, ki

Attribute: kf

Index of the last k-point in this set. -1 (or any negative number) is interpreted as the last k-point in the grid.

Type:	integer
Default:	"1"
Use:	optional
XPath:	/kpoints/kf

Attribute: ki

Index of the first k-point in this set.

Type:	integer
Default:	"1"
Use:	optional
XPath:	/kpoints/ki

Element: freq_grid

Frequency grid

Type:	no content
XPath:	/freq_grid
Parent:	/input/eph/el_self_energy/freq_grid /input/eph/el_self_energy/output_settings/freq_grid /input/eph/coupling_strength/freq_grid

This element allows for specification of the following attributes: lorentzwidth, numpoints, padding, range, type

Attribute: lorentzwidth

If type is set to density this argument defines the width of the Lorentzian frequency density around fixed energies (e.g. single particle energies). The smaller the value, the closer the frequencies are to the fixed energies.

Type:	fortrandouble
Default:	"0.02d0"
Use:	optional
Unit:	Hartree
XPath:	/freq_grid/lorentzwidth

Attribute: numpoints

Number of frequencies

Type:	integer
Default:	"500"
Use:	optional
XPath:	/freq_grid/numpoints

Attribute: padding

Frequency padding that is added to the minimum and maximum frequency.

Type:	fortrandouble
Default:	"0.0d0"
Use:	optional
Unit:	Hartree
XPath:	/freq_grid/padding

Attribute: range

Frequency range as pair of minimum and maximum energy. Automatic determination as default.

Type:	vect2d
Default:	"0.0d0 0.0d0"
Use:	optional
Unit:	Hartree
XPath:	/freq_grid/range

Attribute: type

uniform - uniformly sampled frequencies
density - densely sampled around fixed energies and sparse away from it

Type:	choose from: uniform density
Default:	"uniform"
Use:	optional
XPath:	/freq_grid/type

Data types

The Input definition uses derived data types. These are listed here.

Data type: fortrandouble

The type fortrandouble allows to use the letters "eEdDqQ" for exponent operators. This alters in what precision the number is parsed.

Data type: booleanlist

List of space separated booleans.

Data type: booleantriple

Space separated list of three booleans. Example: "true false true"

Data type: vector

A vector is a space separated list of floating point numbers. Example: "1.3 2.3e4 3 90"

Data type: integerlist

List of space separated integers.

Data type: vect3d

Three dimensional vector as three space separated floating point numbers.

Data type: vect2d

Two dimensional vector as two space separated floating point numbers.

Data type: integertriple

Space separated list of three integers. Example: "1 2 3"

Data type: integerquadrupel

Space separated list of three integers. Example: "1 2 3 4"

Data type: integerpair

Space separated list of two integers Example: "1 2"