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 |
Element: title
Element: convert
Element: extract
Element: structure
Element: crystal
Element: basevect
Element: species
Element: atom
Element: LDAplusU
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 |
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 |
Element: STM
contains: | plot2d (optional) |
XPath: | /input/properties/STM |
Element: wfplot
Element: dos
If present a DOS calculation is started.
DOS and optics plots require integrals of the kind
(8)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 |
Element: chargedensityplot
Plot the charge density
contains: | plot1d (optional) plot2d (optional) plot3d (optional) |
XPath: | /input/properties/chargedensityplot |
Element: exccplot
Element: 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 |
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 |
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 |
Element: eliashberg
Type: | no content |
XPath: | /input/properties/eliashberg |
Element: phonons
Element: 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
Element: dftrans
Element: trans
Element: screening
Element: BSE
Element: tetra
Element: dosWindow
Element: plan
Element: doonly
Element: 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 |
Element: point
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
Element: plot2d
Defines a 2d plot domain.
contains: | parallelogram (1 times) |
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 |
Element: parallelogram
contains: | origin (1 times) point (2 times) |
XPath: | ./plot2d/parallelogram |
Element: plot3d
Defines a 3d plot domain.
contains: | box (1 times) |
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 |
Element: box
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
Element: qpoint
Element: parts
Element: dopart
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.
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.
Type integerpair
Space separated list of two integers
Example: "1 2"