Input Reference Essential and Expert

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.

+ Show alphabetical index

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) structure (1 times) groundstate (optional) structureoptimization (optional) properties (optional) phonons (optional) xs (optional) keywords (optional)
XPath:	`/input`

This element allows for specification of the following attributes:

Attribute: scratchpath

This is the path to scratch space where the eigenvector files EVECFV.OUT, EVECSV.OUT and OCCSV.OUT will be written. If the local directory is accessed via a network then scrpath can be set to a directory on a local disk

Type:	anyURI
Use:	optional
XPath:	`/input/@scratchpath`

Attribute: xsltpath

Type:	anyURI
Default:	"`http://xml.exciting-code.org`"
Use:	optional
XPath:	`/input/@xsltpath`

Element: title

Title of the input file.

Type:	string
XPath:	`/input/title`

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`

This element allows for specification of the following attributes:

Attribute: autormt

If "true" automatic determination of the muffin tin radii is allowed.

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/structure/@autormt`

Attribute: epslat

Vectors with lengths less than this are considered zero.

Type:	fortrandouble
Default:	"`1.0d-6`"
Use:	optional
Unit:	Bohr
XPath:	`/input/structure/@epslat`

Attribute: molecule

Has to be set to "true" if one wants to calculate an isolated molecule. If it is "true" , then the atomic positions, ${\bf a}$ , are assumed to be in Cartesian coordinates. The lattice vectors are also set up automatically with the i-th lattice vector given by

(1)

${\bf A}^i=A_i\hat{\bf e}^i,$

where

(2)

$A_i=\max_{\alpha,\beta}\left|{\bf a}^{\alpha}_i-{\bf a}^{\beta}_i\right| +d_{\rm vac}$

with $\alpha$ and $\beta$ labeling atoms, and $d_{\rm vac}$ determines the size of the vacuum around the molecule. The last variable is set by the attribute vacuum .

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/structure/@molecule`

Attribute: primcell

Allows the primitive unit cell to be determined automatically from the conventional cell. This is done by searching for lattice vectors among all those which connect atomic sites, and using the three shortest ones which produce a unit cell with non-zero volume.

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/structure/@primcell`

Attribute: speciespath

Gives the path to the directory containing the species files. It can be an HTTP URL too (needs wget ).

Type:	anyURI
Use:	required
XPath:	`/input/structure/@speciespath`

Attribute: tshift

Set to it to "true" if the crystal can be shifted such that the atom closest to the origin is exactly at the origin.

Type:	boolean
Default:	"`true`"
Use:	optional
XPath:	`/input/structure/@tshift`

Attribute: vacuum

Determines the size of the vacuum around the molecule.

Type:	fortrandouble
Default:	"`10.0d0`"
Use:	optional
Unit:	Bohr
XPath:	`/input/structure/@vacuum`

Element: crystal

Defines the unit cell of the crystal via the 3 basis vectors.

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

This element allows for specification of the following attributes:

Attribute: scale

Scales all the lattice vectors by the same factor. This is useful for varying the volume.

Type:	fortrandouble
Default:	"`1.0d0`"
Use:	optional
Unit:	1
XPath:	`/input/structure/crystal/@scale`

Attribute: stretch

Allows for an individual scaling of each lattice vector separately. "1 1 1" means no scaling.

Type:	vect3d
Default:	"`1.0d0 1.0d0 1.0d0` "
Use:	optional
XPath:	`/input/structure/crystal/@stretch`

Element: basevect

Defines one basis vector in Cartesian coordinates.

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

Element: species

Defines the atomic species, i.e. the chemical element. The atomic coordinates and an optional magnetic fields are defined in the subelement(s) atom.

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

This element allows for specification of the following attributes:

Attribute: atomicNumber

Is an optional attribute can be given to simplify visualization and converters. It is not used by exciting

Type:	integer
Use:	optional
XPath:	`/input/structure/species/@atomicNumber`

Attribute: chemicalSymbol

Can be given to simplify visualization and converters. It is ignored by exciting

Type:	string
Default:	""
Use:	optional
XPath:	`/input/structure/species/@chemicalSymbol`

Attribute: href

Type:	anyURI
Default:	""
Use:	optional
XPath:	`/input/structure/species/@href`

Attribute: rmt

Muffin tin radius this optional parameter allows to override species file or automatic determination

Type:	fortrandouble
Default:	"`-1.0d0`"
Use:	optional
Unit:	Bohr
XPath:	`/input/structure/species/@rmt`

Attribute: speciesfile

Defines the file from which the species definition is read. It is looked up in the species directory specified by the species path.

Type:	anyURI
Use:	required
XPath:	`/input/structure/species/@speciesfile`

Element: atom

Defines the position and other attributes of one atom in the unit cell.

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

This element allows for specification of the following attributes:

Attribute: bfcmt

Muffin-tin external magnetic field in Cartesian coordinates.

Type:	vect3d
Default:	"`0.0d0 0.0d0 0.0d0`"
Use:	optional
XPath:	`/input/structure/species/atom/@bfcmt`

Attribute: coord

Position in lattice coordinates.

Type:	vect3d
Use:	required
Unit:	lattice coordinates
XPath:	`/input/structure/species/atom/@coord`

Attribute: mommtfix

The desired muffin-tin moment for a Fixed Spin Moment (FSM) calculation.

Type:	vect3d
Default:	"`0.0d0 0.0d0 0.0d0`"
Use:	optional
XPath:	`/input/structure/species/atom/@mommtfix`

Element: LDAplusU

If present defines LDA plus U parameters for species

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

This element allows for specification of the following attributes:

Attribute: J

Type:	fortrandouble
Default:	"`0.0d0`"
Use:	optional
XPath:	`/input/structure/species/LDAplusU/@J`

Attribute: U

Type:	fortrandouble
Default:	"`0.0d0`"
Use:	optional
XPath:	`/input/structure/species/LDAplusU/@U`

Attribute: l

Type:	integer
Default:	"`-1`"
Use:	optional
XPath:	`/input/structure/species/LDAplusU/@l`

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) output (optional)
XPath:	`/input/groundstate`

This element allows for specification of the following attributes:

Attribute: autokpt

Decides if the-point set is to be determined automatically

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/groundstate/@autokpt`

Attribute: beta0

Initial value for mixing parameter. Used in linear mixing.

Type:	fortrandouble
Default:	"`0.4d0`"
Use:	optional
XPath:	`/input/groundstate/@beta0`

Attribute: betadec

Mixing parameter decrease. Used in linear mixing.

Type:	fortrandouble
Default:	"`0.6d0`"
Use:	optional
XPath:	`/input/groundstate/@betadec`

Attribute: betainc

Mixing parameter increase. Used in linear mixing.

Type:	fortrandouble
Default:	"`1.1d0`"
Use:	optional
XPath:	`/input/groundstate/@betainc`

Attribute: cfdamp

Damping coefficient for characteristic function.

Type:	fortrandouble
Default:	"`0.0d0`"
Use:	optional
XPath:	`/input/groundstate/@cfdamp`

Attribute: chgexs

This controls the amount of charge in the unit cell beyond that required to maintain neu-trality. It can be set positive or negative depending on whether electron or hole doping is required.

Type:	fortrandouble
Default:	"`0.0d0`"
Use:	optional
XPath:	`/input/groundstate/@chgexs`

Attribute: deband

Initial band energy step size The initial step length used when searching for the band energy, which is used as the APW linearization energy. This is done by first searching upwards in energy until the radial wavefunction at the muffin-tin radius is zero. This is the energy at the top of the band, denoted $E_{\rm t}$ . A downward search is now performed from $E_{\rm t}$ until the slope of the radial wavefunction at the muffin-tin radius is zero. This energy, $E_{\rm b}$ , is at the bottom of the band. The band energy is taken as $(E_{\rm t}+E_{\rm b})/2$ . If either $E_{\rm t}$ or $E_{\rm b}$ cannot be found then the band energy is set to the default value.

Type:	fortrandouble
Default:	"`0.0025d0`"
Use:	optional
Unit:	Hartree
XPath:	`/input/groundstate/@deband`

Attribute: dlinenfermi

Energy difference between linearisation and Fermi energy.

Type:	fortrandouble
Default:	"`-0.1d0`"
Use:	optional
Unit:	Hartree
XPath:	`/input/groundstate/@dlinenfermi`

Attribute: do

Decides if the groundstate run is skipped, calculated from scratch, or continued from the file STATE.OUT.

Type:	choose from: fromscratch fromfile skip
Default:	"`fromscratch`"
Use:	optional
XPath:	`/input/groundstate/@do`

Attribute: epsband

Energy tolerance for search of linearization energies.

Type:	fortrandouble
Default:	"`1.0d-6`"
Use:	optional
Unit:	Hartree
XPath:	`/input/groundstate/@epsband`

Attribute: epschg

Maximum allowed error in the calculated total charge beyond which a warning message will be issued.

Type:	fortrandouble
Default:	"`1.0d-3`"
Use:	optional
XPath:	`/input/groundstate/@epschg`

Attribute: epsengy

Energy convergence tolerance.

Type:	fortrandouble
Default:	"`1.0d-4`"
Use:	optional
Unit:	Hartree
XPath:	`/input/groundstate/@epsengy`

Attribute: epsforce

Convergence tolerance for the forces during the SCF run.

Type:	fortrandouble
Default:	"`5.0d-5`"
Use:	optional
XPath:	`/input/groundstate/@epsforce`

Attribute: epsocc

smallest occupancy for which a state will contribute to the density.

Type:	fortrandouble
Default:	"`1.0d-8`"
Use:	optional
XPath:	`/input/groundstate/@epsocc`

Attribute: epspot

If the RMS change in the effective potential and magnetic field is smaller than epspot , then the self-consistent loop is considered converged and exited. For structural optimization runs this results in the forces being calculated, the atomic positions updated and the loop restarted. See also maxscl.

Type:	fortrandouble
Default:	"`1.0d-6`"
Use:	optional
XPath:	`/input/groundstate/@epspot`

Attribute: findlinentype

Select method to determine the linearization energies.

Type:	choose from: simple Fermi advanced
Default:	"`advanced`"
Use:	optional
XPath:	`/input/groundstate/@findlinentype`

Attribute: fracinr

Fraction of the muffin-tin radius up to which lmaxinr is used as the angular momentum cut-off.

Type:	fortrandouble
Default:	"`0.25d0`"
Use:	optional
XPath:	`/input/groundstate/@fracinr`

Attribute: frozencore

When set to "true" the frozen core approximation is applied, i.e., the core states are fixed to the atomic states.

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/groundstate/@frozencore`

Attribute: gmaxvr

Maximum length of |G| for expanding the interstitial density and potential.

Type:	fortrandouble
Default:	"`12.0d0`"
Use:	optional
XPath:	`/input/groundstate/@gmaxvr`

Attribute: isgkmax

Species for which the muffin-tin radius will be used for calculating gkmax.

Type:	integer
Default:	"`-1`"
Use:	optional
XPath:	`/input/groundstate/@isgkmax`

Attribute: ldapu

Type of LDA+U method to be used.

Type:	choose from: none FullyLocalisedLimit AroundMeanField FFL-AMF-interpolation
Default:	"`none`"
Use:	optional
XPath:	`/input/groundstate/@ldapu`

Attribute: lmaxapw

Angular momentum cut-off for the APW functions.

Type:	integer
Default:	"`10`"
Use:	optional
XPath:	`/input/groundstate/@lmaxapw`

Attribute: lmaxinr

Close to the nucleus, the density and potential is almost spherical and therefore the spherical harmonic expansion can be truncated a low angular momentum. See also fracinr.

Type:	integer
Default:	"`2`"
Use:	optional
XPath:	`/input/groundstate/@lmaxinr`

Attribute: lmaxmat

Angular momentum cut-off for the outer-most loop in the hamiltonian and overlap matrix setup.

Type:	integer
Default:	"`5`"
Use:	optional
XPath:	`/input/groundstate/@lmaxmat`

Attribute: lmaxvr

Angular momentum cut-off for the muffin-tin density and potential.

Type:	integer
Default:	"`6`"
Use:	optional
XPath:	`/input/groundstate/@lmaxvr`

Attribute: lradstep

Some muffin-tin functions (such as the density) are calculated on a coarse radial mesh and then interpolated onto a fine mesh. This is done for the sake of efficiency. lradstp defines the step size in going from the fine to the coarse radial mesh. If it is too large, loss of precision may occur.

Type:	integer
Default:	"`4`"
Use:	optional
XPath:	`/input/groundstate/@lradstep`

Attribute: maxscl

Upper limit for te selfconsistency loop.

Type:	integer
Default:	"`200`"
Use:	optional
XPath:	`/input/groundstate/@maxscl`

Attribute: mixer

select the mixing (relaxation) scheme for SCF

Type:	choose from: lin msec pulay
Default:	"`msec`"
Use:	optional
XPath:	`/input/groundstate/@mixer`

Attribute: nempty

Defines the number of eigenstates beyond that required for charge neutrality. When running metals it is not known a priori how many states will be below the Fermi energy for each-point. Setting nempty greater than zero allows the additional states to act as a buffer in such cases. Furthermore, magnetic calculations use the first-variational eigenstates as a basis for setting up the second-variational Hamiltonian, and thus nempty will determine the size of this basis set. Convergence with respect to this quantity should be checked.

Type:	integer
Default:	"`5`"
Use:	optional
XPath:	`/input/groundstate/@nempty`

Attribute: ngridk

Number of k grid points along the basis vector directions.

Type:	integertriple
Use:	required
XPath:	`/input/groundstate/@ngridk`

Attribute: nosource

When set to "true" , source fields are projected out of the exchange-correlation magnetic field. experimental feature.

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/groundstate/@nosource`

Attribute: nosym

When set to "true" no symmetries, apart from the identity, are used anywhere in the code.

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/groundstate/@nosym`

Attribute: nprad

Smallest occupancy for which a state will contribute to the density.

Type:	integer
Default:	"`4`"
Use:	optional
XPath:	`/input/groundstate/@nprad`

Attribute: npsden

oOrder of polynomial for pseudocharge density.

Type:	integer
Default:	"`9`"
Use:	optional
XPath:	`/input/groundstate/@npsden`

Attribute: nwrite

Normally, the density and potentials are written to the file STATE.OUT only after com- pletion of the self-consistent loop. By setting nwrite to a positive integer the file will be written during the loop every nwrite iterations.

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/groundstate/@nwrite`

Attribute: ptnucl

The attrubute ptnucl is "true" if the nuclei are to be treated as point charges, if "false" the nuclei have a finite spherical distribution.

Type:	boolean
Default:	"`true`"
Use:	optional
XPath:	`/input/groundstate/@ptnucl`

Attribute: radkpt

Used for the automatic determination of the-point mesh. If autokpt is set to "true" then the mesh sizes will be determined by $n_i=\lambda/|{ \bf A}_i|+1$ .

Type:	fortrandouble
Default:	"`40.0d0`"
Use:	optional
XPath:	`/input/groundstate/@radkpt`

Attribute: reducek

If the attribute reducek is "true" the $\bf{k}$ -point set is reduced with the crystal symmetries.

Type:	boolean
Default:	"`true`"
Use:	optional
XPath:	`/input/groundstate/@reducek`

Attribute: rgkmax

The parameter rgkmax implicitly determines the number of basis functions and is one of the crucial parameters for the accuracy of the calculation. It represents the product of two quantities: $R_{MT,\, Min}$ , the smallest of all muffin-tin radii, and $|{ \bf G}+{ \bf k}|_{max}$ , the maximum length for the ${ \bf G}+{ \bf k}$ \ vectors. Because each ${ \bf G}+{ \bf k}$ \ vector represents one basis function, rgkmax gives the number of basis functions used for solving the Kohn-Sham equations. Typical values of rgkmax are between 6 and 9. However, for systems with very short bond-lengths, significantly smaller values may be sufficient. This may especially be the case for materials containing carbon, where rgkmax may be 4.5-5, or hydrogen, where even values between 3 and 4 may be sufficient. In any case, a convergence check is indispensible for a proper choice of this parameter for your system!

Type:	fortrandouble
Default:	"`7.0d0`"
Use:	optional
XPath:	`/input/groundstate/@rgkmax`

Attribute: rmtapm

Parameters governing the automatic generation of the muffin-tin radii. When autormtis set to "true" , the muffin-tin radii are found automatically from the formula

(3)

$R_i\propto 1+\zeta|Z_i|^{1/3},$

where $Z_i$ is the atomic number of the $i$ th species, $\zeta$ is stored in rmtapm(1) and the value which governs the distance between the muffin-tins is stored in rmtapm(2). When rmtapm(2) =1, the closest muffin-tins will touch.

Type:	vect2d
Default:	"`0.25d0 0.95d0`"
Use:	optional
XPath:	`/input/groundstate/@rmtapm`

Attribute: stype

A smooth approximation to the Dirac delta function is needed to compute the occupancies of the Kohn-Sham states. The attribute swidth determines the width of the approximate delta function.

Type:	choose from: Gaussian Methfessel-Paxton 1 Methfessel-Paxton 2 Fermi Dirac Square-wave impulse
Default:	"`Gaussian`"
Use:	optional
XPath:	`/input/groundstate/@stype`

Attribute: swidth

Width of the smooth approximation to the Dirac delta function.

Type:	fortrandouble
Default:	"`0.001d0`"
Use:	optional
Unit:	Hartree
XPath:	`/input/groundstate/@swidth`

Attribute: symmorph

When set to "true" only symmorphic space-group operations are to be considered, i.e. only symmetries without non-primitive translations are used anywhere in the code.

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/groundstate/@symmorph`

Attribute: tevecsv

The attribute tevecsv is "true" if second-variational eigenvectors are calculated.

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/groundstate/@tevecsv`

Attribute: tfibs

Because calculation of the incomplete basis set (IBS) correction to the force is fairly time- consuming, it can be switched off by setting tfibs to "false" This correction can then be included only when necessary, i.e. when the atoms are close to equilibrium in a structural relaxation run.

Type:	boolean
Default:	"`true`"
Use:	optional
XPath:	`/input/groundstate/@tfibs`

Attribute: tforce

Decides if the force should be calculated at the end of the self-consistent cycle.

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/groundstate/@tforce`

Attribute: vkloff

The k-point offset vector in lattice coordinates.

Type:	vect3d
Default:	"`0.0d0 0.0d0 0.0d0`"
Use:	optional
XPath:	`/input/groundstate/@vkloff`

Attribute: xctype

Type of exchange-correlation functional to be used

No exchange-correlation funtional ( $E_{\rm xc}\equiv 0$ )
LDA, Perdew-Zunger/Ceperley-Alder, Phys. Rev. B 23 , 5048 (1981)
LSDA, Perdew-Wang/Ceperley-Alder, Phys. Rev. B 45 , 13244 (1992)
LDA, X-alpha approximation, J. C. Slater, Phys. Rev. 81 , 385 (1951)
LSDA, von Barth-Hedin, J. Phys. C 5 , 1629 (1972)
GGA, Perdew-Burke-Ernzerhof, Phys. Rev. Lett. 77 , 3865 (1996)
GGA, Revised PBE, Zhang-Yang, Phys. Rev. Lett. 80 , 890 (1998)
GGA, PBEsol, arXiv:0707.2088v1 (2007)
GGA, Wu-Cohen exchange (WC06) with PBE correlation, Phys. Rev. B 73 , 235116 (2006)
GGA, Armiento-Mattsson (AM05) spin-unpolarised functional, Phys. Rev. B 72 , 085108 (2005)

Type:	choose from: LDAPerdew-Zunger LSDAPerdew-Wang LDA-X-alpha LSDA-Barth-Hedin GGAPerdew-Burke-Ernzerhof GGArevPBE GGAPBEsol GGA-Wu-Cohen GGAArmiento-Mattsson EXX none
Default:	"`LSDAPerdew-Wang`"
Use:	optional
XPath:	`/input/groundstate/@xctype`

Element: spin

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

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

This element allows for specification of the following attributes:

Attribute: bfieldc

Alows to apply a constant B field This is a constant magnetic field applied throughout the entire unit cell and enters the second-variational Hamiltonian as

(4)

$\frac{g_e\alpha}{4}\,\vec{\sigma}\cdot{\bf B}_{\rm ext},$

where $g_e$ is the electron $g$ -factor (2.0023193043718). This field is normally used to break spin symmetry for spin-polarised calculations and considered to be infinitesimal with no direct contribution to the total energy. In cases where the magnetic field is finite (for example when computing magnetic response) the external ${ \bf B}$ -field energy reported in INFO.OUT should be added to the total by hand. This field is applied throughout the entire unit cell. To apply magnetic fields in particular muffin-tins use the bfcmt vect ors in the atoms block. Collinear calculations are more efficient if the field is applied in the $z$ -direction.

Type:	vect3d
Default:	"`0.0d0 0.0d0 0.0d0` "
Use:	optional
XPath:	`/input/groundstate/spin/@bfieldc`

Attribute: fixspin

Type:	choose from: none total FSM localmt FSM both
Default:	"`none`"
Use:	optional
XPath:	`/input/groundstate/spin/@fixspin`

Attribute: momfix

The desired total moment for a FSM calculation.

Type:	vect3d
Default:	"`0.0d0 0.0d0 0.0d0`"
Use:	optional
XPath:	`/input/groundstate/spin/@momfix`

Attribute: reducebf

After each iteration the external magnetic fields are multiplied with reducebf. This al- lows for a large external magnetic field at the start of the self-consistent loop to break spin symmetry, while at the end of the loop the field will be effectively zero, i.e. infinitesimal. See bfieldcand atom element.

Type:	fortrandouble
Default:	"`1.0d0`"
Use:	optional
XPath:	`/input/groundstate/spin/@reducebf`

Attribute: spinorb

If spinorb is "true" , then a $\boldsymbol \sigma\cdot{ \bf L}$ term is added to the second-variational Hamiltonian.

Type:	boolean
Use:	optional
XPath:	`/input/groundstate/spin/@spinorb`

Attribute: spinsprl

Set to "true" if a spin-spiral calculation is required. Experimental feature for the calculation of spin-spiral states. See vqlssfor details.

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/groundstate/spin/@spinsprl`

Attribute: taufsm

Type:	fortrandouble
Default:	"`0.01d0`"
Use:	optional
XPath:	`/input/groundstate/spin/@taufsm`

Attribute: vqlss

Is the ${ \bf q}$ -vector of the spin-spiral state in lattice coordinates. Spin-spirals arise from spinor states assumed to be of the form

(5)

$\Psi^{ \bf q}_{ \bf k}({ \bf r})= \left( \begin{array}{c} U^{{\bf q}\uparrow}_{ \bf k}({\bf r})e^{i({ \bf k+q/2})\cdot{ \bf r}} \\ U^{{ \bf q}\downarrow}_{\bf k}({ \bf r})e^{i({\bf k-q/2})\cdot{ \bf r}} \\ \end{array} \right).$

These are determined using a second-variational approach, and give rise to a magnetization density of the form

(6)

${\bf m}^{ \bf q}({ \bf r})=(m_x({\bf r})\cos({ \bf q \cdot r}), m_y({\bf r})\sin({ \bf q \cdot r}),m_z({\bf r})),$

where $m_x$ , $m_y$ and $m_z$ are lattice periodic. See also spinprl.

Type:	vect3d
Default:	"`0.0d0 0.0d0 0.0d0`"
Use:	optional
XPath:	`/input/groundstate/spin/@vqlss`

Element: solver

Optional configuration options for eigenvector solver.

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

This element allows for specification of the following attributes:

Attribute: epsarpack

Tolerance parameter for the ARPACK shift invert solver

Type:	fortrandouble
Default:	"`1.0d-8`"
Use:	optional
XPath:	`/input/groundstate/solver/@epsarpack`

Attribute: evaltol

Error tolerance for the first-variational eigenvalues using the LAPACK Solver

Type:	fortrandouble
Default:	"`1.0d-8`"
Use:	optional
Unit:	Hartree
XPath:	`/input/groundstate/solver/@evaltol`

Attribute: packedmatrixstorage

In the default calculation the matrix is sored in packed form. When using multithreaded BLAS setting this parmeter to "false" increases efficiency.

Type:	boolean
Default:	"`true`"
Use:	optional
XPath:	`/input/groundstate/solver/@packedmatrixstorage`

Attribute: type

Selects the eigenvalue solver for the first variational equation

Type:	choose from: Lapack Arpack DIIS
Default:	"`Lapack`"
Use:	optional
XPath:	`/input/groundstate/solver/@type`

Element: output

Specifications on the file formats for output files.

Type:	no content
XPath:	`/input/groundstate/output`

This element allows for specification of the following attributes:

Attribute: state

Selects the file format of the STATE file.

Type:	choose from: binary XML
Default:	"`binary`"
Use:	optional
XPath:	`/input/groundstate/output/@state`

Element: structureoptimization

The structure optimization element triggers if present a geometry relaxation.

Type:	no content
XPath:	`/input/structureoptimization`

This element allows for specification of the following attributes:

Attribute: epsforce

Convergence tolerance for the forces during a structural optimization run.

Type:	fortrandouble
Default:	"`5.0d-5`"
Use:	optional
XPath:	`/input/structureoptimization/@epsforce`

Attribute: resume

Resumption of structural optimization run using density in STATE.OUT but with positions from input.xml .

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/structureoptimization/@resume`

Attribute: tau0atm

The step size to be used for structural optimization

The position of atom $\alpha$ is updated on step $m$ of a structural optimization run using

(7)

${\bf r}_{\alpha}^{m+1}={\bf r}_{\alpha}^m+\tau_{\alpha}^m \left({ \bf F}_{\alpha}^m+{ \bf F}_{\alpha}^{m-1}\right),$

where $\tau_{\alpha}$ is set to tau0atm for $m=0$ , and incremented by the same amount if the atom is moving in the same direction between steps. If the direction changes then $\tau_{\alpha}$ is reset to tau0atm .

Type:	fortrandouble
Default:	"`0.2d0`"
Use:	optional
XPath:	`/input/structureoptimization/@tau0atm`

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`

This element allows for specification of the following attributes:

Attribute: character

Band structure plot which includes angular momentum characters for every atom.

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/properties/bandstructure/@character`

Attribute: scissor

Value to shift bandgap.

Type:	fortrandouble
Default:	"`0.0d0`"
Use:	optional
Unit:	Hartree
XPath:	`/input/properties/bandstructure/@scissor`

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)

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

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`

This element allows for specification of the following attributes:

Attribute: lmirep

When lmirep is set to "true" , the spherical harmonic basis is transformed into one in which the site symmetries are block diagonal. Band characters determined from the density matrix expressed in this basis correspond to irreducible representations, and allow the partial DOS to be resolved into physically relevant contributions, for example eg and t2g.

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/properties/dos/@lmirep`

Attribute: ngrdos

Effective k-point mesh size to be used for Brillouin zone integration.

Type:	integer
Default:	"`100`"
Use:	optional
XPath:	`/input/properties/dos/@ngrdos`

Attribute: nsmdos

Level of smoothing applied to DOS/optics output integer 0.

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/properties/dos/@nsmdos`

Attribute: nwdos

Number of frequency/energy points in the DOS

Type:	integer
Default:	"`500`"
Use:	optional
XPath:	`/input/properties/dos/@nwdos`

Attribute: scissor

Type:	fortrandouble
Default:	"`0.0d0`"
Use:	optional
Unit:	Hartree
XPath:	`/input/properties/dos/@scissor`

Attribute: sqados

Spin-quantization axis in Cartesian coordinates used when plotting the spin-resolved DOS (z-axis by default).

Type:	vect3d
Default:	"`0.0d0 0.0d0 1.0d0`"
Use:	optional
XPath:	`/input/properties/dos/@sqados`

Attribute: winddos

Frequency/energy window for the DOS or optics plot.

Type:	vect2d
Default:	"`0.0d0 0.5d0`"
Use:	optional
Unit:	Hartree
XPath:	`/input/properties/dos/@winddos`

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`

This element allows for specification of the following attributes:

Attribute: deltaem

The size of the k-vector displacement used when calculating numerical derivatives for the effective mass tensor.

Type:	fortrandouble
Default:	"`0.025d0`"
Use:	optional
XPath:	`/input/properties/masstensor/@deltaem`

Attribute: ndspem

The number of k-vector displacements in each direction around vklem when computing the numerical derivatives for the effective mass tensor.

Type:	integer
Default:	"`1`"
Use:	optional
XPath:	`/input/properties/masstensor/@ndspem`

Attribute: vklem

The k-point in lattice coordinates at which to compute the effective mass tensors.

Type:	vect3d
Default:	"`0.0d0 0.0d0 0.0d0`"
Use:	optional
XPath:	`/input/properties/masstensor/@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`

This element allows for specification of the following attributes:

Attribute: nstfsp

Number of states to be included in the Fermi surface plot file.

Type:	integer
Default:	"`6`"
Use:	optional
XPath:	`/input/properties/fermisurfaceplot/@nstfsp`

Attribute: separate

Type:	boolean
Use:	optional
XPath:	`/input/properties/fermisurfaceplot/@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`

This element allows for specification of the following attributes:

Attribute: scissor

Type:	fortrandouble
Default:	"`0.0d0`"
Use:	optional
Unit:	Hartree
XPath:	`/input/properties/linresponsetensor/@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`

This element allows for specification of the following attributes:

Attribute: vecql

Gives the q-vector in lattice coordinates for calculating ELNES.

Type:	vect3d
Default:	"`0.0d0 0.0d0 0.0d0`"
Use:	optional
XPath:	`/input/properties/elnes/@vecql`

Element: eliashberg

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

This element allows for specification of the following attributes:

Attribute: mustar

Coulomb pseudopotential, Î¼*, used in the McMillan-Allen-Dynes equation.

Type:	fortrandouble
Default:	"`0.15d0`"
Use:	optional
XPath:	`/input/properties/eliashberg/@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`

This element allows for specification of the following attributes:

Attribute: deltaph

Phonon calculations are performed by constructing a supercell corresponding to a particular ${\bf q}$ -vector and making a small periodic displacement of the atoms. The magnitude of this displacement is given by deltaph. This should not be made too large, as anharmonic terms could then become significant, neither should it be too small as this can introduce numerical error.

Type:	fortrandouble
Default:	"`0.03d0`"
Use:	optional
XPath:	`/input/phonons/@deltaph`

Attribute: do

Decides if the phonon calculation is skipped or recalculated or continued from file.

Type:	choose from: fromscratch fromfile skip
Default:	"`fromscratch`"
Use:	optional
XPath:	`/input/phonons/@do`

Attribute: ngridq

Number of q grid points along the basis vector directions.

Type:	integertriple
Use:	required
XPath:	`/input/phonons/@ngridq`

Attribute: reduceq

The attribute reduceq is set to "true" if the $q$ -point set is to be reduced with the crystal symmetries.

Type:	boolean
Default:	"`true`"
Use:	optional
XPath:	`/input/phonons/@reduceq`

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) transitions (optional) qpointset (1 times) tetra (optional) dosWindow (1 times) plan (optional)
XPath:	`/input/xs`

This element allows for specification of the following attributes:

Attribute: broad

Lorentzian broadening for all spectra

Type:	fortrandouble
Default:	"`0.01d0`"
Use:	optional
Unit:	Hartree
XPath:	`/input/xs/@broad`

Attribute: dbglev

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/xs/@dbglev`

Attribute: dfoffdiag

"true" if also off-diagonal tensor elements for the interacting response function are to be calculated

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/@dfoffdiag`

Attribute: emattype

Type of matrix element generation (band-combinations). Should only be referenced for experimental features.

Type:	integer
Default:	"`1`"
Use:	optional
XPath:	`/input/xs/@emattype`

Attribute: emaxdf

energy cutoff for the unoccupied states in the Kohn-Sahm response function and screening

Type:	fortrandouble
Default:	"`1.0d10`"
Use:	optional
XPath:	`/input/xs/@emaxdf`

Attribute: epsdfde

smallest energy difference for which the square of its inverse will be considered in the Kohn-Sham response function

Type:	fortrandouble
Default:	"`1.0d-8`"
Use:	optional
Unit:	Hartree
XPath:	`/input/xs/@epsdfde`

Attribute: fastemat

if "true" , a fast method to calculate APW-lo, lo-APW and lo-lo parts of the ${\bf q}$ -dependent matrix elements in the muffin-tin is used.

Type:	boolean
Default:	"`true`"
Use:	optional
XPath:	`/input/xs/@fastemat`

Attribute: fastpmat

if "true" , a fast method to calculate APW-lo, lo-APW and lo-lo parts of the momentum matrix elements in the muffin-tin is used.

Type:	boolean
Default:	"`true`"
Use:	optional
XPath:	`/input/xs/@fastpmat`

Attribute: gather

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/@gather`

Attribute: gqmax

|G+q| cutoff for Kohn-Sham response function, screening and for expansion of Coulomb potential

Type:	fortrandouble
Default:	"`0.0d0`"
Use:	optional
XPath:	`/input/xs/@gqmax`

Attribute: lmaxapw

angular momentum cut-off for the APW functions

Type:	integer
Default:	"`10`"
Use:	optional
XPath:	`/input/xs/@lmaxapw`

Attribute: lmaxapwwf

maximum angular momentum for APW functions for q-dependent matrix elements

Type:	integer
Default:	"`-1`"
Use:	optional
XPath:	`/input/xs/@lmaxapwwf`

Attribute: lmaxemat

maximum angular momentum for Rayleigh expansion of ${\bf q}$ -dependent plane wave factor

Type:	integer
Default:	"`3`"
Use:	optional
XPath:	`/input/xs/@lmaxemat`

Attribute: lmaxmat

angular momentum cut-off for the outer-most loop in the hamiltonian and overlap matrix setup

Type:	integer
Default:	"`5`"
Use:	optional
XPath:	`/input/xs/@lmaxmat`

Attribute: nempty

number of empty states

Type:	integer
Default:	"`5`"
Use:	optional
XPath:	`/input/xs/@nempty`

Attribute: ngridk

k-point grid sizes

Type:	integertriple
Default:	"`1 1 1`"
Use:	optional
XPath:	`/input/xs/@ngridk`

Attribute: ngridq

q-point grid sizes

Type:	integertriple
Default:	"`1 1 1`"
Use:	optional
XPath:	`/input/xs/@ngridq`

Attribute: nosym

nosym is "true" if no symmetry information should be used

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/@nosym`

Attribute: reducek

reducek is "true" if k-points are to be reduced (with crystal symmetries)

Type:	boolean
Default:	"`true`"
Use:	optional
XPath:	`/input/xs/@reducek`

Attribute: reduceq

reducek is "true" if q-points are to be reduced (with crystal symmetries)

Type:	boolean
Default:	"`true`"
Use:	optional
XPath:	`/input/xs/@reduceq`

Attribute: rgkmax

smallest muffin-tin radius times gkmax

Type:	fortrandouble
Default:	"`7.0d0`"
Use:	optional
XPath:	`/input/xs/@rgkmax`

Attribute: scissor

scissors correction

Type:	fortrandouble
Default:	"`0.0d0`"
Use:	optional
Unit:	Hartree
XPath:	`/input/xs/@scissor`

Attribute: swidth

width of the smooth approximation to the Dirac delta function

Type:	fortrandouble
Default:	"`0.001d0`"
Use:	optional
Unit:	Hartree
XPath:	`/input/xs/@swidth`

Attribute: tappinfo

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/@tappinfo`

Attribute: tevout

"true" if energy outputs are in eV

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/@tevout`

Attribute: usegdft

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/@usegdft`

Attribute: vkloff

k-point offset

Type:	vect3d
Default:	"`0.0d0 0.0d0 0.0d0` "
Use:	optional
XPath:	`/input/xs/@vkloff`

Attribute: xstype

Should TDDFT be used or BSE

Type:	choose from: TDDFT BSE
Use:	required
XPath:	`/input/xs/@xstype`

Element: tddft

Type:	no content
XPath:	`/input/xs/tddft`

This element allows for specification of the following attributes:

Attribute: acont

true if analytic continuation from the imaginary axis to the real axis is to be performed

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/tddft/@acont`

Attribute: alphalrc

alpha-parameter for the static long range contribution (LRC) model xc kernel

Type:	fortrandouble
Default:	"`0.0d0`"
Use:	optional
XPath:	`/input/xs/tddft/@alphalrc`

Attribute: alphalrcdyn

alpha-parameter for the dynamical long range contribution (LRC) model xc kernel

Type:	fortrandouble
Default:	"`0.0d0`"
Use:	optional
XPath:	`/input/xs/tddft/@alphalrcdyn`

Attribute: aresdf

Is "true" if to consider the anti-resonant part for the dielectric function

Type:	boolean
Default:	"`true`"
Use:	optional
XPath:	`/input/xs/tddft/@aresdf`

Attribute: aresfxc

Is "true" if to consider the anti-resonant part for the BSE-derived xc-kernels

Type:	boolean
Default:	"`true`"
Use:	optional
XPath:	`/input/xs/tddft/@aresfxc`

Attribute: betalrcdyn

beta-parameter for the dynamical long range contribution (LRC) model xc kernel

Type:	fortrandouble
Use:	optional
XPath:	`/input/xs/tddft/@betalrcdyn`

Attribute: fxcbsesplit

Split parameter for degeneracy in energy differences of BSE-derived kernel

Type:	fortrandouble
Default:	"`1.0d-5`"
Use:	optional
Unit:	Hartree
XPath:	`/input/xs/tddft/@fxcbsesplit`

Attribute: fxctype

defines which xc kernel is to be used

Type:	choose from: RPA LRCstatic_NLF LRCstatic LRCdyn_NLF LRCdyn ALDA MB1_NLF MB1
Default:	"`RPA`"
Use:	optional
XPath:	`/input/xs/tddft/@fxctype`

Attribute: intraband

The intraband attribute is "true" if the intraband term is to be added to the optical matrix (q=0)

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/tddft/@intraband`

Attribute: kerndiag

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/tddft/@kerndiag`

Attribute: lindhard

"true" if Lindhard like function is calculated (trivial matrix elements)

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/tddft/@lindhard`

Attribute: lmaxalda

angular momentum cutoff for Rayleigh expansion of exponential factor for ALDA-kernel

Type:	integer
Default:	"`3`"
Use:	optional
XPath:	`/input/xs/tddft/@lmaxalda`

Attribute: mdfqtype

treatment of macroscopic dielectric function for ${\bf Q}$ -point outside of Brillouin zone. A value of 0 uses the full ${\bf Q}$ and and the $({\bf 0},{\bf 0})$ component of the microscopic dielectric matrix is used. A value of 1 invokes a decomposition ${\bf Q}={\bf q}+{\bf G}_{\bf q}$ and and the $({\bf Q}_{\bf q},{\bf Q}_{\bf q})$ component of the microscopic dielectric matrix is used.

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/xs/tddft/@mdfqtype`

Attribute: nwacont

number of energy intervals (on imaginary axis) for analytic continuation

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/xs/tddft/@nwacont`

Attribute: resumefromkernel

"true" if the TDDFT calculation is to be resumed starting from a new xc kernel.

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/tddft/@resumefromkernel`

Attribute: torddf

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/tddft/@torddf`

Attribute: tordfxc

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/tddft/@tordfxc`

Element: screening

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

This element allows for specification of the following attributes:

Attribute: nempty

number of empty states

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/xs/screening/@nempty`

Attribute: ngridk

k-point grid sizes

Type:	integertriple
Default:	"`0 0 0`"
Use:	optional
XPath:	`/input/xs/screening/@ngridk`

Attribute: nosym

nosym is "true" if no symmetry information should be used

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/screening/@nosym`

Attribute: reducek

reducek is "true" if k-points are to be reduced (with crystal symmetries)

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/screening/@reducek`

Attribute: rgkmax

smallest muffin-tin radius times gkmax

Type:	fortrandouble
Default:	"`0.0d0`"
Use:	optional
XPath:	`/input/xs/screening/@rgkmax`

Attribute: run

Type:	choose from: fromscratch skip
Default:	"`fromscratch`"
Use:	optional
XPath:	`/input/xs/screening/@run`

Attribute: screentype

defines which screening is used

Type:	choose from: full diag noinvdiag longrange
Default:	"`full`"
Use:	optional
XPath:	`/input/xs/screening/@screentype`

Attribute: vkloff

k-point offset

Type:	vect3d
Default:	"`-1.0d0 -1.0d0 -1.0d0`"
Use:	optional
XPath:	`/input/xs/screening/@vkloff`

Element: BSE

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

This element allows for specification of the following attributes:

Attribute: bsedirsing

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/BSE/@bsedirsing`

Attribute: bsetype

defines which parts of the BSE Hamiltonian are to be considered

Type:	choose from: IP RPA singlet triplet
Default:	"`singlet`"
Use:	optional
XPath:	`/input/xs/BSE/@bsetype`

Attribute: fbzq

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/BSE/@fbzq`

Attribute: lmaxdielt

angular momentum cutoff of the spherical harmonics expansion of the dielectric matrix

Type:	integer
Default:	"`14`"
Use:	optional
XPath:	`/input/xs/BSE/@lmaxdielt`

Attribute: nexcitmax

Type:	integer
Default:	"`100`"
Use:	optional
XPath:	`/input/xs/BSE/@nexcitmax`

Attribute: nleblaik

number of points used for the Lebedev-Laikov grids (must be selected according to Ref.LebLaik)

Type:	integer
Default:	"`5810`"
Use:	optional
XPath:	`/input/xs/BSE/@nleblaik`

Attribute: nosym

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/BSE/@nosym`

Attribute: nstlbse

number of states below and above the Fermi level

Type:	integerpair
Default:	"`0 0`"
Use:	optional
XPath:	`/input/xs/BSE/@nstlbse`

Attribute: nstlce

Type:	integerpair
Default:	"`0 0`"
Use:	optional
XPath:	`/input/xs/BSE/@nstlce`

Attribute: reducek

reducek is "true" if k-points are to be reduced (with crystal symmetries)

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/BSE/@reducek`

Attribute: rgkmax

smallest muffin-tin radius times gkmax

Type:	fortrandouble
Default:	"`0.0d0`"
Use:	optional
XPath:	`/input/xs/BSE/@rgkmax`

Attribute: sciavbd

"true" if the body of the screened Coulomb interaction is to be averaged (q=0)

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/BSE/@sciavbd`

Attribute: sciavqbd

"true" if the body of the screened Coulomb interaction is to be averaged (q!=0)

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/BSE/@sciavqbd`

Attribute: sciavqhd

"true" if the head of the screened Coulomb interaction is to be averaged (q!=0)

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/BSE/@sciavqhd`

Attribute: sciavqwg

"true" if the wings of the screened Coulomb interaction is to be averaged (q!=0)

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/BSE/@sciavqwg`

Attribute: sciavtype

defines how the screened Coulomb interaction matrix is to be averaged (important for the singular terms)

Type:	choose from: spherical screendiag invscreendiag
Default:	"`spherical`"
Use:	optional
XPath:	`/input/xs/BSE/@sciavtype`

Attribute: scrherm

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/xs/BSE/@scrherm`

Attribute: vkloff

k-point offset

Type:	vect3d
Default:	"`-1.0d0 -1.0d0 -1.0d0`"
Use:	optional
XPath:	`/input/xs/BSE/@vkloff`

Element: transitions

Describe transitions between Kohn-Sham states for the calculation of the Kohn-Sham response function (and screening) here. Individual transitions can be defined as well as a range (or a list) of initial and final states can be defined.

contains:	individual (optional) ranges (optional) lists (optional)
XPath:	`/input/xs/transitions`

Element: individual

A list of individual transitions consisting of an initial state a final state and a k-point is given here. An empty list amounts to no transitions at all.

contains:	trans (zero or more)
XPath:	`/input/xs/transitions/individual`

Element: trans

An individual transition consisting of an initial state a final state and a k-point is given here. Values of zero correspond to the inclusion of all initial and final states and all k-points and can be used as "wildcards" (default). Therefore, an empty element amounts to include all transitions.

Type:	no content
XPath:	`/input/xs/transitions/individual/trans`

This element allows for specification of the following attributes:

Attribute: action

Select to include or exclude states. If a state is included as well as excluded several times the last definition (in the sequence of individual transitions) counts.

Type:	choose from: include exclude
Default:	"`include`"
Use:	optional
XPath:	`/input/xs/transitions/individual/trans/@action`

Attribute: final

Final state of individual transition. A value of zero (default) means to include all states.

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/xs/transitions/individual/trans/@final`

Attribute: initial

Initial state of individual transition. A value of zero (default) means to include all states.

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/xs/transitions/individual/trans/@initial`

Attribute: kpointnumber

Number of k-point to consider. A value of zero (default) means to include all k-points.

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/xs/transitions/individual/trans/@kpointnumber`

Element: ranges

A list of ranges of transitions (initial state as well as final state ranges) and a k-point are given here. An empty list amounts to no transitions at all.

contains:	range (zero or more)
XPath:	`/input/xs/transitions/ranges`

Element: range

A range of transitions (for initial as well as final states) is given here. A range consists of a "start" and a "stop" value as well as a k-point. Values of zero correspond to starting at the first state and stopping at the last state and considering all k-points. They can be used as "wildcards" (default). Therefore, an empty element corresponds to the full initial/final state range for all k-points.

Type:	no content
XPath:	`/input/xs/transitions/ranges/range`

This element allows for specification of the following attributes:

Attribute: action

Select to include or exclude states. If a state is included as well as excluded several times the last definition (in the sequence of individual transitions) counts.

Type:	choose from: include exclude
Default:	"`include`"
Use:	optional
XPath:	`/input/xs/transitions/ranges/range/@action`

Attribute: kpointnumber

Number of k-point to consider. A value of zero (default) means to include all k-point.

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/xs/transitions/ranges/range/@kpointnumber`

Attribute: start

Start value (first state) for range. A value of zero (default) means to start from the first state.

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/xs/transitions/ranges/range/@start`

Attribute: statestype

Select for initial or final state range

Type:	choose from: initialstates finalstates
Use:	required
XPath:	`/input/xs/transitions/ranges/range/@statestype`

Attribute: stop

Stop value (last state) for range. A value of zero (default) means to stop at the last state (no upper limit).

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/xs/transitions/ranges/range/@stop`

Element: lists

A list of initial and final state entries to be considered for transitions. An empty list amounts to no transitions at all.

contains:	istate (zero or more)
XPath:	`/input/xs/transitions/lists`

Element: istate

An initial or final state and corresponding k-point is given here. Values of zero correspond to considering all initial/final states for all k-points. They can be used as "wildcards" (default). Therefore, an empty element corresponds to the full initial/final state set for all k-points.

Type:	no content
XPath:	`/input/xs/transitions/lists/istate`

This element allows for specification of the following attributes:

Attribute: action

Select to include or exclude states. If a state is included as well as excluded several times the last definition (in the sequence of individual transitions) counts.

Type:	choose from: include exclude
Default:	"`include`"
Use:	optional
XPath:	`/input/xs/transitions/lists/istate/@action`

Attribute: kpointnumber

Number of k-point to consider. A value of zero (default) means to include all k-point.

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/xs/transitions/lists/istate/@kpointnumber`

Attribute: state

The state to be considered. A value of zero (default) means to include all states.

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/xs/transitions/lists/istate/@state`

Attribute: statestype

Select for initial or final state list

Type:	choose from: initialstates finalstates
Use:	required
XPath:	`/input/xs/transitions/lists/istate/@statestype`

Element: tetra

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

This element allows for specification of the following attributes:

Attribute: cw1k

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/tetra/@cw1k`

Attribute: kordexc

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/tetra/@kordexc`

Attribute: qweights

Type:	integer
Default:	"`1`"
Use:	optional
XPath:	`/input/xs/tetra/@qweights`

Attribute: tetradf

"true" if tetrahedron method is used for the k-space integration in the Kohn-Sham response function

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/tetra/@tetradf`

Attribute: tetraocc

Type:	boolean
Default:	"`false`"
Use:	optional
XPath:	`/input/xs/tetra/@tetraocc`

Element: dosWindow

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

This element allows for specification of the following attributes:

Attribute: intv

energy interval for the density of states

Type:	vect2d
Default:	"`-0.5d0 0.5d0`"
Use:	optional
XPath:	`/input/xs/dosWindow/@intv`

Attribute: nsmdos

Type:	integer
Default:	""
Use:	optional
XPath:	`/input/xs/dosWindow/@nsmdos`

Attribute: points

number of points to be sampled linearly inside the energy interval

Type:	integer
Default:	"`500`"
Use:	optional
XPath:	`/input/xs/dosWindow/@points`

Element: plan

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

Element: doonly

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

This element allows for specification of the following attributes:

Attribute: task

Type:	choose from: xsgeneigvec tetcalccw writepmatxs writeemat df df2 idf scrgeneigvec scrtetcalccw scrwritepmat screen scrcoulint exccoulint bse kernxc_bse writebandgapgrid writepmat dielectric writepmatasc pmatxs2orig writeematasc writepwmat emattest x0toasc x0tobin fxc_alda_check kernxc_bse3 testxs xsestimate xstiming testmain portstate(1) portstate(2) portstate(-1) portstate(-2)
Use:	required
XPath:	`/input/xs/plan/doonly/@task`

Element: keywords

The keywords tag can contain a space separated list of keywords classifying the calculation for archiving purposes. It is not used by the exciting program.

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`

This element allows for specification of the following attributes:

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:

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 (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`

This element allows for specification of the following attributes:

Attribute: outfileprefix

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 (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`

This element allows for specification of the following attributes:

Attribute: grid

Type:	integerpair
Use:	required
XPath:	`./plot2d/parallelogram/@grid`

Attribute: outfileprefix

Type:	string
Use:	optional
XPath:	`./plot2d/parallelogram/@outfileprefix`

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

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

This element allows for specification of the following attributes:

Attribute: grid

Type:	integertriple
Use:	required
XPath:	`./plot3d/box/@grid`

Attribute: outfileprefix

Type:	string
Use:	optional
XPath:	`./plot3d/box/@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`

This element allows for specification of the following attributes:

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:	`./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 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"

BSE		/input/xs/BSE
EFG		/input/properties/EFG
J	@	/input/structure/species/LDAplusU/@J
LDAplusU		/input/structure/species/LDAplusU
LSJ		/input/properties/LSJ
STM		/input/properties/STM
U	@	/input/structure/species/LDAplusU/@U
acont	@	/input/xs/tddft/@acont
action	@	./@action
alphalrc	@	/input/xs/tddft/@alphalrc
alphalrcdyn	@	/input/xs/tddft/@alphalrcdyn
aresdf	@	/input/xs/tddft/@aresdf
aresfxc	@	/input/xs/tddft/@aresfxc
atom		/input/structure/species/atom
atomicNumber	@	/input/structure/species/@atomicNumber
autokpt	@	/input/groundstate/@autokpt
autormt	@	/input/structure/@autormt
bandstructure		/input/properties/bandstructure
basevect		/input/structure/crystal/basevect
beta0	@	/input/groundstate/@beta0
betadec	@	/input/groundstate/@betadec
betainc	@	/input/groundstate/@betainc
betalrcdyn	@	/input/xs/tddft/@betalrcdyn
bfcmt	@	/input/structure/species/atom/@bfcmt
bfieldc	@	/input/groundstate/spin/@bfieldc
box		./plot3d/box
broad	@	/input/xs/@broad
bsedirsing	@	/input/xs/BSE/@bsedirsing
bsetype	@	/input/xs/BSE/@bsetype
cfdamp	@	/input/groundstate/@cfdamp
character	@	/input/properties/bandstructure/@character
chargedensityplot		/input/properties/chargedensityplot
chemicalSymbol	@	/input/structure/species/@chemicalSymbol
chgexs	@	/input/groundstate/@chgexs
coord	@	./origin/@coord
coord	@	./point/@coord
coord	@	/input/structure/species/atom/@coord
crystal		/input/structure/crystal
cw1k	@	/input/xs/tetra/@cw1k
dbglev	@	/input/xs/@dbglev
deband	@	/input/groundstate/@deband
deltaem	@	/input/properties/masstensor/@deltaem
deltaph	@	/input/phonons/@deltaph
dfoffdiag	@	/input/xs/@dfoffdiag
dielectric		/input/properties/dielectric
dlinenfermi	@	/input/groundstate/@dlinenfermi
do	@	./@do
doonly		/input/xs/plan/doonly
dopart		./parts/dopart
dos		/input/properties/dos
dosWindow		/input/xs/dosWindow
electricfield		/input/properties/electricfield
elfplot		/input/properties/elfplot
eliashberg		/input/properties/eliashberg
elnes		/input/properties/elnes
emattype	@	/input/xs/@emattype
emaxdf	@	/input/xs/@emaxdf
epsarpack	@	/input/groundstate/solver/@epsarpack
epsband	@	/input/groundstate/@epsband
epschg	@	/input/groundstate/@epschg
epsdfde	@	/input/xs/@epsdfde
epsengy	@	/input/groundstate/@epsengy
epsforce	@	./@epsforce
epslat	@	/input/structure/@epslat
epsocc	@	/input/groundstate/@epsocc
epspot	@	/input/groundstate/@epspot
evaltol	@	/input/groundstate/solver/@evaltol
exccplot		/input/properties/exccplot
expiqr		/input/properties/expiqr
fastemat	@	/input/xs/@fastemat
fastpmat	@	/input/xs/@fastpmat
fbzq	@	/input/xs/BSE/@fbzq
fermisurfaceplot		/input/properties/fermisurfaceplot
final	@	/input/xs/transitions/individual/trans/@final
findlinentype	@	/input/groundstate/@findlinentype
fixspin	@	/input/groundstate/spin/@fixspin
fracinr	@	/input/groundstate/@fracinr
frozencore	@	/input/groundstate/@frozencore
fxcbsesplit	@	/input/xs/tddft/@fxcbsesplit
fxctype	@	/input/xs/tddft/@fxctype
gather	@	/input/xs/@gather
gmaxvr	@	/input/groundstate/@gmaxvr
gqmax	@	/input/xs/@gqmax
gradmvecfield		/input/properties/gradmvecfield
grid	@	./plot2d/parallelogram/@grid
grid	@	./plot3d/box/@grid
groundstate		/input/groundstate
href	@	/input/structure/species/@href
id	@	./parts/dopart/@id
individual		/input/xs/transitions/individual
initial	@	/input/xs/transitions/individual/trans/@initial
input		/input
intraband	@	/input/xs/tddft/@intraband
intv	@	/input/xs/dosWindow/@intv
isgkmax	@	/input/groundstate/@isgkmax
istate		/input/xs/transitions/lists/istate
kerndiag	@	/input/xs/tddft/@kerndiag
keywords		/input/keywords
kordexc	@	/input/xs/tetra/@kordexc
kpointnumber	@	/input/xs/transitions/individual/trans/@kpointnumber
kpointnumber	@	/input/xs/transitions/ranges/range/@kpointnumber
kpointnumber	@	/input/xs/transitions/lists/istate/@kpointnumber
kstlist		./kstlist
l	@	/input/structure/species/LDAplusU/@l
label	@	./point/@label
ldapu	@	/input/groundstate/@ldapu
lindhard	@	/input/xs/tddft/@lindhard
linresponsetensor		/input/properties/linresponsetensor
lists		/input/xs/transitions/lists
lmaxalda	@	/input/xs/tddft/@lmaxalda
lmaxapw	@	/input/groundstate/@lmaxapw
lmaxapw	@	/input/xs/@lmaxapw
lmaxapwwf	@	/input/xs/@lmaxapwwf
lmaxdielt	@	/input/xs/BSE/@lmaxdielt
lmaxemat	@	/input/xs/@lmaxemat
lmaxinr	@	/input/groundstate/@lmaxinr
lmaxmat	@	/input/groundstate/@lmaxmat
lmaxmat	@	/input/xs/@lmaxmat
lmaxvr	@	/input/groundstate/@lmaxvr
lmirep	@	/input/properties/dos/@lmirep
lradstep	@	/input/groundstate/@lradstep
masstensor		/input/properties/masstensor
maxscl	@	/input/groundstate/@maxscl
mdfqtype	@	/input/xs/tddft/@mdfqtype
mixer	@	/input/groundstate/@mixer
molecule	@	/input/structure/@molecule
momentummatrix		/input/properties/momentummatrix
momfix	@	/input/groundstate/spin/@momfix
mommtfix	@	/input/structure/species/atom/@mommtfix
mossbauer		/input/properties/mossbauer
mustar	@	/input/properties/eliashberg/@mustar
mvecfield		/input/properties/mvecfield
ndspem	@	/input/properties/masstensor/@ndspem
nempty	@	/input/groundstate/@nempty
nempty	@	/input/xs/screening/@nempty
nempty	@	/input/xs/@nempty
nexcitmax	@	/input/xs/BSE/@nexcitmax
ngrdos	@	/input/properties/dos/@ngrdos
ngridk	@	/input/groundstate/@ngridk
ngridk	@	/input/xs/screening/@ngridk
ngridk	@	/input/xs/@ngridk
ngridq	@	/input/phonons/@ngridq
ngridq	@	/input/xs/@ngridq
nleblaik	@	/input/xs/BSE/@nleblaik
nosource	@	/input/groundstate/@nosource
nosym	@	/input/groundstate/@nosym
nosym	@	/input/xs/screening/@nosym
nosym	@	/input/xs/BSE/@nosym
nosym	@	/input/xs/@nosym
nprad	@	/input/groundstate/@nprad
npsden	@	/input/groundstate/@npsden
nsmdos	@	/input/properties/dos/@nsmdos
nsmdos	@	/input/xs/dosWindow/@nsmdos
nstfsp	@	/input/properties/fermisurfaceplot/@nstfsp
nstlbse	@	/input/xs/BSE/@nstlbse
nstlce	@	/input/xs/BSE/@nstlce
nwacont	@	/input/xs/tddft/@nwacont
nwdos	@	/input/properties/dos/@nwdos
nwrite	@	/input/groundstate/@nwrite
optcomp		/input/properties/linresponsetensor/optcomp
origin		./origin
output		/input/groundstate/output
packedmatrixstorage	@	/input/groundstate/solver/@packedmatrixstorage
parallelogram		./plot2d/parallelogram
parts		./parts
path		./plot1d/path
phonondispplot		/input/phonons/phonondispplot
phonondos		/input/phonons/phonondos
phonons		/input/phonons
plan		/input/xs/plan
plot1d		./plot1d
plot2d		./plot2d
plot3d		./plot3d
point		./point
points	@	/input/xs/dosWindow/@points
pointstatepair		./pointstatepair
primcell	@	/input/structure/@primcell
properties		/input/properties
ptnucl	@	/input/groundstate/@ptnucl
qpoint		./qpointset/qpoint
qpointset		./qpointset
qweights	@	/input/xs/tetra/@qweights
radkpt	@	/input/groundstate/@radkpt
range		/input/xs/transitions/ranges/range
ranges		/input/xs/transitions/ranges
reducebf	@	/input/groundstate/spin/@reducebf
reducek	@	/input/groundstate/@reducek
reducek	@	/input/xs/screening/@reducek
reducek	@	/input/xs/BSE/@reducek
reducek	@	/input/xs/@reducek
reduceq	@	/input/phonons/@reduceq
reduceq	@	/input/xs/@reduceq
resume	@	/input/structureoptimization/@resume
resumefromkernel	@	/input/xs/tddft/@resumefromkernel
rgkmax	@	/input/groundstate/@rgkmax
rgkmax	@	/input/xs/screening/@rgkmax
rgkmax	@	/input/xs/BSE/@rgkmax
rgkmax	@	/input/xs/@rgkmax
rmt	@	/input/structure/species/@rmt
rmtapm	@	/input/groundstate/@rmtapm
run	@	/input/xs/screening/@run
scale	@	/input/structure/crystal/@scale
sciavbd	@	/input/xs/BSE/@sciavbd
sciavqbd	@	/input/xs/BSE/@sciavqbd
sciavqhd	@	/input/xs/BSE/@sciavqhd
sciavqwg	@	/input/xs/BSE/@sciavqwg
sciavtype	@	/input/xs/BSE/@sciavtype
scissor	@	./@scissor
scratchpath	@	/input/@scratchpath
screening		/input/xs/screening
screentype	@	/input/xs/screening/@screentype
scrherm	@	/input/xs/BSE/@scrherm
separate	@	/input/properties/fermisurfaceplot/@separate
solver		/input/groundstate/solver
species		/input/structure/species
speciesfile	@	/input/structure/species/@speciesfile
speciespath	@	/input/structure/@speciespath
spin		/input/groundstate/spin
spinorb	@	/input/groundstate/spin/@spinorb
spinsprl	@	/input/groundstate/spin/@spinsprl
sqados	@	/input/properties/dos/@sqados
start	@	/input/xs/transitions/ranges/range/@start
state	@	/input/groundstate/output/@state
state	@	/input/xs/transitions/lists/istate/@state
statestype	@	./@statestype
steps	@	./plot1d/path/@steps
stop	@	/input/xs/transitions/ranges/range/@stop
stretch	@	/input/structure/crystal/@stretch
structure		/input/structure
structureoptimization		/input/structureoptimization
stype	@	/input/groundstate/@stype
swidth	@	/input/groundstate/@swidth
swidth	@	/input/xs/@swidth
symmorph	@	./@symmorph
tappinfo	@	/input/xs/@tappinfo
task	@	/input/xs/plan/doonly/@task
tau0atm	@	/input/structureoptimization/@tau0atm
taufsm	@	/input/groundstate/spin/@taufsm
tddft		/input/xs/tddft
tetra		/input/xs/tetra
tetradf	@	/input/xs/tetra/@tetradf
tetraocc	@	/input/xs/tetra/@tetraocc
tevecsv	@	/input/groundstate/@tevecsv
tevout	@	/input/xs/@tevout
tfibs	@	./@tfibs
tforce	@	./@tforce
title		/input/title
torddf	@	/input/xs/tddft/@torddf
tordfxc	@	/input/xs/tddft/@tordfxc
trans		/input/xs/transitions/individual/trans
transitions		/input/xs/transitions
tshift	@	/input/structure/@tshift
type	@	/input/groundstate/solver/@type
usegdft	@	/input/xs/@usegdft
vacuum	@	/input/structure/@vacuum
vecql	@	/input/properties/elnes/@vecql
vklem	@	/input/properties/masstensor/@vklem
vkloff	@	/input/groundstate/@vkloff
vkloff	@	/input/xs/screening/@vkloff
vkloff	@	/input/xs/BSE/@vkloff
vkloff	@	/input/xs/@vkloff
vqlss	@	/input/groundstate/spin/@vqlss
wfplot		/input/properties/wfplot
winddos	@	/input/properties/dos/@winddos
xcmvecfield		/input/properties/xcmvecfield
xctype	@	/input/groundstate/@xctype
xs		/input/xs
xsltpath	@	/input/@xsltpath
xstype	@	/input/xs/@xstype

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all electron DFT

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Element: input

Attribute: scratchpath

Attribute: xsltpath

Element: title

Element: structure

Attribute: autormt

Attribute: epslat

Attribute: molecule

Attribute: primcell

Attribute: speciespath

Attribute: tshift

Attribute: vacuum

Element: crystal

Attribute: scale

Attribute: stretch

Element: basevect

Element: species

Attribute: atomicNumber

Attribute: chemicalSymbol

Attribute: href

Attribute: rmt

Attribute: speciesfile

Element: atom

Attribute: bfcmt

Attribute: coord

Attribute: mommtfix

Element: LDAplusU

Attribute: J

Attribute: U

Attribute: l

Element: groundstate

Attribute: autokpt

Attribute: beta0

Attribute: betadec

Attribute: betainc

Attribute: cfdamp

Attribute: chgexs

Attribute: deband

Attribute: dlinenfermi

Attribute: do

Attribute: epsband

Attribute: epschg

Attribute: epsengy

Attribute: epsforce

Attribute: epsocc

Attribute: epspot

Attribute: findlinentype

Attribute: fracinr

Attribute: frozencore

Attribute: gmaxvr

Attribute: isgkmax

Attribute: ldapu

Attribute: lmaxapw

Attribute: lmaxinr

Attribute: lmaxmat

Attribute: lmaxvr

Attribute: lradstep

Attribute: maxscl

Attribute: mixer

Attribute: nempty

Attribute: ngridk

Attribute: nosource

Attribute: nosym

Attribute: nprad

Attribute: npsden

Attribute: nwrite

Attribute: ptnucl

Attribute: radkpt

Attribute: reducek

Attribute: rgkmax

Attribute: rmtapm

Attribute: stype