Test Page 3

This web page lists all elements and attributes that can be used in the input file of an exciting calculation:

  • elements are defined according to the general XML conventions. Example: The element groundstate is used to set up a self-consistent calculation of the ground-state energy.
  • attributes are defined according to the general XML conventions. An attribute is always connected to an element. In exciting an attribute generally specifies a parameter or a set of parameters which are connected to the corresponding element. Example: The attribute xctype of the element groundstate defines which exchange-correlation potential is used in the self-consistent calculation.

The input file of an exciting calculation is namedinput.xml. It must be a valid XML file, and it must contain the root element input.

Unless explicitly stated otherwise, exciting uses atomic units ($\hbar = m_{e} = e = 1$):

  • Energies are given in Hartree:

$1 Ha = 2 Ry = 27.21138386(68) eV = 4.35926 10^{-18}\ J$

  • Lengths are given in Bohr:

$1 a_{\rm Bohr}\ = 0.52917720859(36) {\buildrel _{\circ} \over {\mathrm{A}}} \ = 0.52917720859(36) 10^{-10} \ m$

  • Magnetic fields are given in units of

$1 a.u. = \displaystyle\frac{e}{a_{\rm Bohr}^2}\ = 1717.2445320376\ Tesla.$

Note: The electron charge is positive, so that the atomic numbers$Z$are negative.

Element: input

The xml element input is the root element of the exciting input file. It must contain one element structure and the element groundstate .

Find a minimal input file instance described here.

contains: title (1 times)
convert (optional)
extract (optional)
structure (1 times)
groundstate (optional)
structureoptimization (optional)
properties (optional)
phonons (optional)
xs (optional)
keywords (optional)
XPath: /input

List of attributes: xsltpath , scratchpath

Element: title

Title of the input file.

Type: string
XPath: /input/title

Element: convert

Type: no content
XPath: /input/convert

List of attributes: target

Element: extract

Type: no content
XPath: /input/extract

List of attributes: source

Element: structure

The structure element contains all structural information such as unit cell and atom positions.

contains: crystal (1 times)
species (zero or more)
XPath: /input/structure

List of attributes: speciespath , molecule , vacuum , epslat , autormt , primcell , tshift

Element: crystal

The crystal element defines the unit cell of the calculation.

contains: basevect (3 times)
XPath: /input/structure/crystal

List of attributes: scale , stretch

Element: basevect

The basevect element defines one basis vector.

Type: vect3d
Unit: Bohr
XPath: /input/structure/crystal/basevect

Element: species

The species element defines the atom species. It contains a atom element for each atom of the species.

contains: atom (1 times or more)
LDAplusU (optional)
XPath: /input/structure/species

List of attributes: speciesfile , chemicalSymbol , atomicNumber , rmt , href

Element: atom

The atom element carries all the attributes of a single atom in the unit cell. The position is given by the coord attribute

Type: no content
XPath: /input/structure/species/atom

List of attributes: coord , bfcmt , mommtfix

Element: LDAplusU

If present defines LDA plus U parameters for species

Type: no content
XPath: /input/structure/species/LDAplusU

List of attributes: l , U , J

Element: groundstate

The groundstate element is required for any calculation. Its attributes are the parameters and methods used to calculate the groundstate density.

contains: spin (optional)
solver (optional)
XPath: /input/groundstate

List of attributes: do , ngridk , rgkmax , epspot , epsengy , epsforce , rmtapm , swidth , stype , findlinentype , isgkmax , gmaxvr , nempty , nosym , frozencore , autokpt , radkpt , reducek , tfibs , tforce , lmaxapw , maxscl , chgexs , deband , epsband , dlinenfermi , epschg , epsocc , mixer , beta0 , betainc , betadec , lradstep , nprad , xctype , ldapu , lmaxvr , fracinr , lmaxinr , lmaxmat , vkloff , npsden , cfdamp , nosource , tevecsv , nwrite , ptnucl

Element: spin

If the spin element is present calculation is done with spin polarization.

Type: no content
XPath: /input/groundstate/spin

List of attributes: momfix , bfieldc , spinorb , spinsprl , vqlss , taufsm , reducebf , fixspin

Element: solver

Optional configuration options for eigenvector solver.

Type: no content
XPath: /input/groundstate/solver

List of attributes: type , packedmatrixstorage , epsarpack , evaltol

Element: structureoptimization

The structure optimization element triggers if present a geometry relaxation.

Type: no content
XPath: /input/structureoptimization

List of attributes: epsforce , tau0atm , resume

Element: properties

Properties listed in this element can be calculated from the groundstate. It works also from a saved state from a previous run.

contains: bandstructure (optional)
STM (optional)
wfplot (optional)
dos (optional)
LSJ (optional)
masstensor (optional)
chargedensityplot (optional)
exccplot (optional)
elfplot (optional)
mvecfield (optional)
xcmvecfield (optional)
electricfield (optional)
gradmvecfield (optional)
fermisurfaceplot (optional)
EFG (optional)
momentummatrix (optional)
linresponsetensor (optional)
mossbauer (optional)
dielectric (optional)
expiqr (optional)
elnes (optional)
eliashberg (optional)
XPath: /input/properties

Element: bandstructure

If present a banstructure is calculated.

contains: plot1d
XPath: /input/properties/bandstructure

List of attributes: scissor , character

Element: STM

contains: plot2d (optional)
XPath: /input/properties/STM

Element: wfplot

Wavefunction plot.

contains: kstlist (optional)
plot1d (optional)
plot2d (optional)
plot3d (optional)
XPath: /input/properties/wfplot

Element: dos

If present a DOS calculation is started.

DOS and optics plots require integrals of the kind

(8)
\begin{align} g(\omega_i)=\frac{\Omega}{(2\pi)^3}\int_{\rm BZ} f({ \bf k}) \delta(\omega_i-e({\bf k}))d{ \bf k}. \end{align}

These are calculated by first interpolating the functions$e({ \bf k})$and$f({ \bf k})$with the trilinear method on a much finer mesh whose size is determined by ngrdos . Then the$\omega$-dependent histogram of the integrand is accumulated over the fine mesh. If the output function is noisy then either ngrdos should be increased or nwdos decreased. Alternatively, the output function can be artificially smoothed up to a level given by nsmdos . This is the number of successive 3-point averages to be applied to the function$g$.

Type: no content
XPath: /input/properties/dos

List of attributes: sqados , lmirep , nwdos , ngrdos , nsmdos , winddos , scissor

Element: LSJ

Output L, S and J expectation values.

contains: kstlist
XPath: /input/properties/LSJ

Element: masstensor

Compute the effective mass tensor at the-point given by vklem.

Type: no content
XPath: /input/properties/masstensor

List of attributes: deltaem , ndspem , vklem

Element: chargedensityplot

Plot the charge density

contains: plot1d (optional)
plot2d (optional)
plot3d (optional)
XPath: /input/properties/chargedensityplot

Element: exccplot

Exchange-correlation and Coulomb potential plots.

contains: plot1d (optional)
plot2d (optional)
plot3d (optional)
XPath: /input/properties/exccplot

Element: elfplot

Electron localization function (ELF).

contains: plot1d (optional)
plot2d (optional)
plot3d (optional)
XPath: /input/properties/elfplot

Element: mvecfield

Plot of magnetization vector field.

contains: plot2d (optional)
plot3d (optional)
XPath: /input/properties/mvecfield

Element: xcmvecfield

Plot of exchange-correlation magnetic vector field.

contains: plot2d (optional)
plot3d (optional)
XPath: /input/properties/xcmvecfield

Element: electricfield

Writes the electric field to file.

contains: plot2d (optional)
plot3d (optional)
XPath: /input/properties/electricfield

Element: gradmvecfield

Plot of he gradient of the magnetic vector field.

contains: plot1d (optional)
plot2d (optional)
plot3d (optional)
XPath: /input/properties/gradmvecfield

Element: fermisurfaceplot

Writes Fermi surface data to file.

Type: no content
XPath: /input/properties/fermisurfaceplot

List of attributes: nstfsp , separate

Element: EFG

Calculation of electric field gradient (EFG), contact charge.

Type: no content
XPath: /input/properties/EFG

Element: momentummatrix

Type: no content
XPath: /input/properties/momentummatrix

Element: linresponsetensor

Linear optical response tensor.

contains: optcomp
XPath: /input/properties/linresponsetensor

List of attributes: scissor

Element: optcomp

The components of the first- or second-order optical tensor to be calculated.

Type: integertriple
Default: "1 1 1"
XPath: /input/properties/linresponsetensor/optcomp

Element: mossbauer

Type: no content
XPath: /input/properties/mossbauer

Element: dielectric

Type: no content
XPath: /input/properties/dielectric

Element: expiqr

Type: no content
XPath: /input/properties/expiqr

Element: elnes

Type: no content
XPath: /input/properties/elnes

List of attributes: vecql

Element: eliashberg

Type: no content
XPath: /input/properties/eliashberg

List of attributes: mustar

Element: phonons

Phonon frequencies and eigen vectors for an arbitrary q-point.

contains: qpointset (1 times)
phonondos (optional)
phonondispplot (optional)
parts (optional)
XPath: /input/phonons

List of attributes: do , ngridq , reduceq , deltaph

Element: phonondos

Phonon density of states.

Type: no content
XPath: /input/phonons/phonondos

Element: phonondispplot

Phonon dispersion plot.

contains: plot1d
XPath: /input/phonons/phonondispplot

Element: xs

If this element is present with valid configuration, the macroscopic dielectric function and related spectroscopic quantities in the linear regime are calculated through either time-dependent DFT (TDDFT) or the Bethe-Salpeter equation (BSE).

contains: tddft (optional)
screening (optional)
BSE (optional)
qpointset (1 times)
tetra (optional)
dosWindow (1 times)
plan (optional)
XPath: /input/xs

List of attributes: emattype , dfoffdiag , lmaxapwwf , lmaxemat , emaxdf , broad , epsdfde , tevout , xstype , symmorph , fastpmat , fastemat , gather , tappinfo , dbglev , usegdft , gqmax , nosym , ngridk , vkloff , reducek , ngridq , reduceq , rgkmax , swidth , lmaxapw , lmaxmat , nempty , scissor

Element: tddft

contains: dftrans (optional)
XPath: /input/xs/tddft

List of attributes: intraband , torddf , tordfxc , aresdf , aresfxc , fxcbsesplit , acont , nwacont , lindhard , kerndiag , lmaxalda , alphalrc , alphalrcdyn , betalrcdyn , mdfqtype , fxctype , resumefromkernel

Element: dftrans

contains: trans (1 times or more)
XPath: /input/xs/tddft/dftrans

Element: trans

Element: screening

Type: no content
XPath: /input/xs/screening

List of attributes: run , nosym , ngridk , reducek , vkloff , rgkmax , nempty , screentype

Element: BSE

Type: no content
XPath: /input/xs/BSE

List of attributes: nosym , reducek , vkloff , rgkmax , scrherm , fbzq , sciavtype , sciavbd , sciavqhd , sciavqwg , sciavqbd , bsedirsing , lmaxdielt , nleblaik , nexcitmax , nstlbse , nstlce , bsetype

Element: tetra

Type: no content
XPath: /input/xs/tetra

List of attributes: tetraocc , tetradf , kordexc , cw1k , qweights

Element: dosWindow

Type: no content
XPath: /input/xs/dosWindow

List of attributes: points , intv , nsmdos

Element: plan

contains: doonly (zero or more)
XPath: /input/xs/plan

Element: doonly

Type: no content
XPath: /input/xs/plan/doonly

List of attributes: task

Element: keywords

Type: string
XPath: /input/keywords

+ 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

List of attributes: coord

Element: point

Type: no content
XPath: ./point
Parent: ./plot1d/path
./plot2d/parallelogram
./plot3d/box

List of attributes: coord , 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 (1 times)
XPath: ./plot1d
Parent: /input/properties/bandstructure
/input/properties/wfplot
/input/properties/chargedensityplot
/input/properties/exccplot
/input/properties/elfplot
/input/properties/gradmvecfield
/input/phonons/phonondispplot

Element: path

contains: point (2 times or more)
XPath: ./plot1d/path

List of attributes: steps , outfileprefix

Element: plot2d

Element: parallelogram

contains: origin (1 times)
point (2 times)
XPath: ./plot2d/parallelogram

List of attributes: grid , outfileprefix

Element: plot3d

Element: box

contains: origin (1 times)
point (3 times)
XPath: ./plot3d/box

List of attributes: grid , outfileprefix

Element: pointstatepair

The element pointstatepair defines a${ \bf k}$-point and state index pair.

Type: integerpair
XPath: ./pointstatepair
Parent: ./kstlist

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 (1 times or more)
XPath: ./kstlist
Parent: /input/properties/wfplot
/input/properties/LSJ

Element: qpointset

contains: qpoint (1 times or more)
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 (zero or more)
XPath: ./parts
Parent: /input/phonons

Element: dopart

Type: no content
XPath: ./parts/dopart

List of attributes: 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 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

Three dimensional vector as three space separated floating point numbers.

Type integertriple

Space separated list of three integers.

Example: "1 2 3"

Type integerpair

Space separated list of two integers

Example: "1 2"

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