exciting

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

Input reference: groundstate

Element: groundstate

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

Contains:	`DFTD2parameters` (optional) `TSvdWparameters` (optional) `MBDparameters` (optional) `spin` (optional) `constrainedDFT` (optional) `dfthalf` (optional) `Hybrid` (optional) `mgga` (optional) `sirius` (optional) `solver` (optional) `OEP` (optional) `output` (optional) `libxc` (optional) `lorecommendation` (optional) `GhostBands` (optional)
XPath:	/input/groundstate

This element allows for specification of the following attributes: APWprecision, CoreRelativity, ExplicitKineticEnergy, LatticeHarmonics, PrePKSteps, PrelimLinSteps, ValenceRelativity, autokpt, beta0, betadec, betainc, cfdamp, chgexs, cutofftype, deband, dipolecorrection, dipoleposition, dlinengyfermi, do, energyref, epsband, epschg, epsengy, epsforcescf, epsocc, epspot, fermilinengy, findlinentype, fracinr, frozencore, gmaxvr, isgkmax, lambda, ldapu, lmaxGwIbc, lmaxapw, lmaxinr, lmaxmat, lmaxvr, lradstep, maxscl, mixer, mixerswitch, modifiedsv, msecStoredSteps, nempty, ngridk, niterconvcheck, nktot, nosource, nosym, nprad, npsden, nwrite, outputlevel, ptnucl, pulayStoredSteps, rCutCoulomb, radialgridtype, radkpt, reducek, rgkmax, scfconv, stype, swidth, symmorph, tevecsv, tfibs, tforce, tpartcharges, useAPWprecision, useDensityMatrix, vdWcorrection, vkloff, xctype

Attribute: APWprecision

The parameter APWprecision determines the needed rgkmax to reach the (in APWprecision) specified precision in the total energy for the given material. The given parameter APWprecision scales a predefined rgkmax value of the element of the given material that has the smallest muffin-tin radius. These predefined rgkmax values are obtained by studying the convergence of the total energy. Applying these rgkmax values to the elemental solids only should yield a precision in the energy of about $0.1$ meV/atom (assuming all other parameters used in the calculation allow this kind of precision). APWprecision = 1 will mean that the chosen rgkmax value for the calculation is equal to the predefined rgkmax (where a precision of about $0.1$ meV/atom is reached for elemental solids).

Type:	fortrandouble
Default:	"0.7d0"
Use:	optional
XPath:	/input/groundstate/APWprecision

Attribute: CoreRelativity

Chooses between relativistic/non-relativistic descriptions for core electrons. Pick either "dirac" or "none".

Type:	choose from: dirac none
Default:	"dirac"
Use:	optional
XPath:	/input/groundstate/CoreRelativity

Attribute: ExplicitKineticEnergy

If true, the kinetic energy expectation values are calculated explicitly and, then, they are used for calculating the total energy.

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/input/groundstate/ExplicitKineticEnergy

Attribute: LatticeHarmonics

If true, lattice harmonics (symmetrized spherical harmonics) will be used to compute the muffin tin potential.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/LatticeHarmonics

Attribute: PrePKSteps

After which SCF iteration the new density-mixing Pulay scheme is supposed to be turned on. Until then Pulay with Kerker preconditioner and inverse metric is applied. Used only by mixer="pulay" together with mixerswitch="2". Increasing this value delays the DIIS stage and can make difficult metallic starts more stable.

Type:	integer
Default:	"5"
Use:	optional
XPath:	/input/groundstate/PrePKSteps

Attribute: PrelimLinSteps

After which SCF iteration is msec mixing supposed to be turned on. Until then linear mixing is applied. Used in msec mixing as choosen with mixer. Increasing this value can help stabilise difficult starts before the multisecant history is used.

Type:	integer
Default:	"2"
Use:	optional
XPath:	/input/groundstate/PrelimLinSteps

Attribute: ValenceRelativity

Relativistic Hamiltonian to use in groundstate calculations.

none - solves non-relativistic Schoedinger equation (SE)
zora - solves scalar-relativistic SE within zero-order regular approximation (ZORA)
iora* - solves scalar-relativistic SE within infinite-order regular approximation (IORA), the small component is neglected
iora - solves scalar-relativistic SE within infinite-order regular approximation (IORA), the small component is included
kh* - solves scalar-relativistic SE for the large component, the small component is neglected
kh - solves scalar-relativistic SE for the large component, the small component is included

iora, kh* and kh are implemented only for atoms.

Type:	choose from: zora iora* iora kh* kh none
Default:	"zora"
Use:	optional
XPath:	/input/groundstate/ValenceRelativity

Attribute: autokpt

If "true", the set of k-points is determined automatically according to radkpt.

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

Attribute: beta0

Base mixing amplitude. Used by the legacy adaptive linear mixer "lin", the new simple linear mixer "simplelinear", Kerker density mixing "kerker", and the new density-mixing Pulay implementation (mixer="pulay" with mixerswitch="2"). Smaller values are usually more robust but slower; larger values can accelerate convergence when the SCF cycle is already well behaved.

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

Attribute: betadec

Mixing parameter decrease. Used in adaptive linear mixing with "lin". Smaller values damp the local step more aggressively after residual sign changes.

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

Attribute: betainc

Mixing parameter increase. Used in adaptive linear mixing with "lin". Larger values make the local adaptive step grow faster after consistently well-behaved updates.

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 neutrality. 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: cutofftype

Trigger the usage of the Coulomb potential truncation technique (S. Ismail-Beigi, Phys. Rev. B 73, 233103 (2006)).

none - 3D periodic crystal: no cutoff.
0d - Isolated atom or molecule: a spherical cutoff.

Type:	choose from: none 0d
Default:	"none"
Use:	optional
XPath:	/input/groundstate/cutofftype

Attribute: deband

Initial band energy step size The initial step length used when searching for the band energy, which is used as the APW linearisation energy. This is done by first searching upwards in energy until the radial wave-function 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 wave-function 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: dipolecorrection

If "true", the dipole correction is applied for slabs oriented along the $z$-direction.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/dipolecorrection

Attribute: dipoleposition

The value of this attribute indicates the position of the jump in electrostatic potential, after the compensating potential (i.e., the dipole correction) is applied. The position is given as a fractional coordinate in the vertical direction. Please note that this jump position should be located within the vacuum region enough far away from the atomic layers, otherwise the compensating potential cannot be correctly applied. It is recommended to put the jump position at the middle of the vacuum layer.

Type:	fortrandouble
Default:	"1.0d0"
Use:	optional
XPath:	/input/groundstate/dipoleposition

Attribute: dlinengyfermi

Energy difference between linearisation and Fermi energy.

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

Attribute: do

Decides if the ground state is calculated starting from scratch, using the densities from file, or if its calculation is skipped and only the associated input parameters are read in.

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

Attribute: energyref

Energy reference $\varepsilon_\textrm{ref}$ for the scalar-relativistic ZORA. It enters the kinetic energy expression $T=\mathbf{p}\frac{c^2}{2c^2+\varepsilon-v(\mathbf{r})}\mathbf{p}$.

Type:	fortrandouble
Default:	"0.0d0"
Use:	optional
XPath:	/input/groundstate/energyref

Attribute: epsband

Energy tolerance for search of linearisation energies.

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

Attribute: epschg

Convergence criterion for the maximum allowed error in the calculated total charge beyond which a warning message will be issued.

Type:	fortrandouble
Default:	"1.0d-5"
Use:	optional
XPath:	/input/groundstate/epschg

Attribute: epsengy

Energy convergence tolerance.

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

Attribute: epsforcescf

Convergence tolerance for forces (not including IBS contribution) during the SCF run.

Type:	fortrandouble
Default:	"5.0d-5"
Use:	optional
XPath:	/input/groundstate/epsforcescf

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: fermilinengy

If "true" the linearization energies marked as non-varying are set to the Fermi level plus dlinengyfermi.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/fermilinengy

Attribute: findlinentype

Select method to determine the linearisation energies.

Type:	choose from: Wigner_Seitz lcharge logderiv no_search
Default:	"Wigner_Seitz"
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:	"0.02d0"
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: lambda

Positive parameter for the Kerker preconditioner. Used by mixer="kerker" and by density-mixing Pulay (mixer="pulay" with mixerswitch="2"). It controls how strongly long-wavelength density fluctuations are damped; tuning it is mainly relevant for systems affected by charge sloshing.

Type:	fortrandouble
Default:	"0.5d0"
Use:	optional
XPath:	/input/groundstate/lambda

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: lmaxGwIbc

Angular momentum cut-off up to which contributions of the radial response used in the incomplete basis-set correction for GW are considered.

Type:	integer
Default:	"8"
Use:	optional
XPath:	/input/groundstate/lmaxGwIbc

Attribute: lmaxapw

Angular momentum cut-off for the APW functions.

Type:	integer
Default:	"8"
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:	"8"
Use:	optional
XPath:	/input/groundstate/lmaxmat

Attribute: lmaxvr

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

Type:	integer
Default:	"8"
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:	"1"
Use:	optional
XPath:	/input/groundstate/lradstep

Attribute: maxscl

Upper limit for the self-consistency loop.

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

Attribute: mixer

Select the mixing (relaxation) scheme for the SCF loop. One has the following options: Legacy adaptive linear mixer ("lin"): Given the input $\mu^i$ and output $\nu^i$ vectors of the $i$th iteration, the next input vector to the ($i+1$)th iteration is generated using an adaptive mixing scheme. The $j$th component of the output vector is mixed with a fraction of the same component of the input vector: $$\mu^{i+1}_j=\beta^i_j\nu^i_j+(1-\beta^i_j)\mu^i_j, $$ where $\beta^i_j$ is set to $\beta_0$ at initialisation and increased by scaling with $\beta_{\rm inc}$ ($>1$) if $f^i_j\equiv\nu^i_j-\mu^i_j$ does not change sign between loops. If $f^i_j$ does change sign, then $\beta^i_j$ is scaled by $\beta_{\rm dec}$ ($>1$). This keeps the historical implementation and uses beta0, betainc, and betadec. Legacy multisecant Broyden potential mixing ("msec"): This is a history-based quasi-Newton update for the effective potential, intended to accelerate SCF convergence over simple linear mixing by constructing an approximate inverse Jacobian from previous SCF steps. See Math. Comp. 19, 577 (1965). Its history and startup behavior are controlled by msecStoredSteps and PrelimLinSteps. Use this when the legacy potential-mixing path is preferred but adaptive linear mixing is not robust enough. Pulay mixing ("pulay"): This is direct inversion in the iterative subspace (DIIS), which builds the next iterate from a linear combination of stored residual histories. See Chem. Phys. Lett. 73, 393 (1980). With mixerswitch="1" the legacy potential-mixing implementation is used. With mixerswitch="2" the density-mixing implementation with Kerker-style preconditioning is used. The density-mixing variant uses beta0, lambda, pulayStoredSteps, and PrePKSteps, and is meant for cases where plain linear mixing is too slow or unstable. The density-mixing implementation is currently not supported for spin-polarized, meta-GGA, or LDA+U calculations. Kerker density mixing ("kerker"): This uses the new density-mixing implementation and is only available with mixerswitch="2". It applies linear mixing to a Kerker-preconditioned residual, suppressing long-wavelength charge sloshing in metallic systems. See Phys. Rev. B 23, 3082 (1981). Inputs with mixer="kerker" and any other mixerswitch value are rejected at runtime. The update is controlled by beta0 and the Kerker screening parameter lambda. It is currently not supported for spin-polarized, meta-GGA, or LDA+U calculations. Simple linear density or potential mixing ("simplelinear"): This uses the new implementation and is distinct from "lin", which keeps the legacy adaptive linear mixer. In residual form the update is $$x_{n+1}=x_n+\beta_0 R_n,$$ where $R_n$ is the current residual. Its update amplitude is controlled only by beta0; the choice between potential and density mixing follows mixerswitch. Use this when a predictable fixed-step mixer is preferred over the legacy adaptive "lin" mode. This implementation is currently not supported for spin-polarized, meta-GGA, or LDA+U calculations.

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

Attribute: mixerswitch

Switch between potential (1) and density (2) mixing for the mixers in the new framework. It affects "simplelinear" directly. For "pulay", this also selects the implementation: "1" keeps the legacy Pulay potential mixer, while "2" uses the new density-mixing Pulay implementation. For "kerker", only "2" is supported. The legacy "lin" and "msec" mixers do not use mixerswitch to select a different implementation. Supported values are "1" and "2". The new density-mixing framework ("kerker", "simplelinear", and "pulay" with mixerswitch="2") is currently not supported for spin-polarized, meta-GGA, or LDA+U calculations.

Type:	no content
Default:	"1"
Use:	optional
XPath:	/input/groundstate/mixerswitch

Attribute: modifiedsv

If "true", the construction of the second-variational hamiltonian involves wavefunctions in the basis representation and wavefunctions are not evaluated explicitly. Otherwise, the usual second-variational procedure is used. The first of the two approaches is generally recommended, but it is not implemented for non-collinear and LDA+U calculations.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/modifiedsv

Attribute: msecStoredSteps

How many potentials from previous steps to store. Used in msec mixing as choosen with mixer. Larger values give the multisecant update more history, but can also make it more sensitive to noisy or inconsistent SCF steps.

Type:	integer
Default:	"8"
Use:	optional
XPath:	/input/groundstate/msecStoredSteps

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 k-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. Alternatively give autokpt and radkpt, or nktot. In the latter cases any value given for ngridk is not used. Notes: Phonon calculations using supercells adjust the k-grid according to the supercell size; if the element xs is given, the present attribute is overwritten by the value in xs for xs-related groundstate calculations; the values of the present attribute are also relevant for calculations related to the element gw.

Type:	integertriple
Default:	"1 1 1"
Use:	optional
XPath:	/input/groundstate/ngridk

Attribute: niterconvcheck

Number of self-consistency iterations over which to test convergence. For example, if niterconvcheck=2, then both the second and third to last iterations are compared to the last one to check convergence. The convergence criteria used are those set up by scfconv.

Type:	integer
Default:	"2"
Use:	optional
XPath:	/input/groundstate/niterconvcheck

Attribute: nktot

Used for the automatic determination of the ${\mathbf k}$-point mesh from the total number of k-points. If nktot is set, then the mesh will be determined in such a way that the number of k-points is proportional to the length of the reciprocal lattice vector in each direction and that the total number of k-points is less than or equal to nktot.

Type:	integer
Default:	"0"
Use:	optional
XPath:	/input/groundstate/nktot

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

(Obsolete) Order of predictor-corrector polynomial.

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

Attribute: npsden

Order of polynomial for pseudo-charge 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 completion 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:	"0"
Use:	optional
XPath:	/input/groundstate/nwrite

Attribute: outputlevel

Specify amount of information which is printed to files:

none - no output is produced
low - minimal output is produced
normal - (default) standard information
high - detailed output

Type:	choose from: none low normal high
Default:	"normal"
Use:	optional
XPath:	/input/groundstate/outputlevel

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: pulayStoredSteps

How many densities from previous steps to store. Used only by the new density-mixing Pulay implementation, i.e. for mixer="pulay" together with mixerswitch="2". Larger values give Pulay mixing more residual history, but may be less robust when the SCF path is still highly irregular.

Type:	positiveInteger
Default:	"15"
Use:	optional
XPath:	/input/groundstate/pulayStoredSteps

Attribute: rCutCoulomb

The value of the Coulomb cutoff parameter used when cutofftype = 0d. Providing zero or negative value triggers the automatic choice according to Phys. Rev. B 73, 233103 (2006).

Type:	fortrandouble
Default:	"0.0d0"
Use:	optional
Unit:	atomic units
XPath:	/input/groundstate/rCutCoulomb

Attribute: radialgridtype

The parameter defines a functional form how radial-grid points are distributed. Choose from "cubic", "cubic-2", "exponential" and "expocubic". The expressions for "cubic" and "cubic-2" differ by

cubic: $r(i) = \left(\frac{i-1}{N-1}\right)^3(R_{MT}-R_{min}) + R_{min} \quad i=1,\ldots, N$, where $N$ and $R_{min}$ are the parameters radialmeshPoints and rmin, respectively, given inside the element muffinTin in the species file.
cubic-2: for each muffin-tin sphere, the radial mesh is given $r(i) = \left(\frac{i-1}{N-1}\right)^3(R_{MT}-R_{min}N) + iR_{min} \quad i=1,\ldots, N$, where $N$ and $R_{min}$ are the parameters radialmeshPoints and rmin, respectively, given inside the element muffinTin in the species file.

"cubic" is the most suitable one for a majority of calculations, but switch to "expocubic" if you set the innermost grid point very close to a nucleus.

Type:	choose from: cubic cubic-2 expocubic exponential
Default:	"cubic"
Use:	optional
XPath:	/input/groundstate/radialgridtype

Attribute: radkpt

Used for the automatic determination of the k-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: scfconv

Specify the SCF convergence criteria

energy - only the total energy of the system is used as a convergence criterion. If the calculation of the atomic forces is required (e.g., in the optimization of the atomic positions) the non-IBS contribution to the atomic forces is added as a further convergence criterion.
potential - only the Kohn-Sham potential is used as a convergence criterion. If atomic forces are required the convergence criterion is extended to include non-IBS forces.
multiple - total energy, Kohn-Sham potential, and total electronic charge of the system are used as convergence criteria. If atomic forces are required the convergence criterion is extended to include non-IBS forces.

Type:	string
Default:	"multiple"
Use:	optional
XPath:	/input/groundstate/scfconv

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 libbzint
Default:	"Gaussian"
Use:	optional
XPath:	/input/groundstate/stype

Attribute: swidth

Width of the smooth approximation to the Dirac delta function (must be greater than zero).

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: tpartcharges

The attribute tpartcharges is "true" if partial charges for each state j, atom alpha and for each lm combination are calculated.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/tpartcharges

Attribute: useAPWprecision

If the parameter useAPWprecision is set to true, the rgkmax for the calculation will be determined using the APWprecision attribute. If rgkmax has been manually specified in the input file, it will be overwritten by the rgkmax value determined using the APWprecision value.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/useAPWprecision

Attribute: useDensityMatrix

Construct the density using density matrices if set to "true". Otherwise use the transformation to the real space.

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/input/groundstate/useDensityMatrix

Attribute: vdWcorrection

Adds dispersion (van-der-Waals) correction to total energy after the last SCF iteration. If forces are calculated, an appropriate dispersion correction is applied. Available methods are

"DFTD2": This is the DFT-D2 method by Stefan Grimme which is introduced in Semiempirical GGA-type density functional constructed with a long-range dispersion correction, J. Comput. Chem. 27, 1787-1799 (2006).
"TSvdW": This is the TS-vdW method by Alexandre Tkatchenko and Matthias Scheffler introduced in Accurate molecular van-der-Waals interactions from ground-state electron density and free-atom reference data, Phys. Rev. Lett. 102, 073005 (2009).
"MBD": This is the MBD@rsSCS method by Tomáš Bučko, Sébastien Lebègue, Tim Gould, and János G Ángyán introduced in Many-body dispersion scheme under periodic boundary conditions, J. Phys.: Condens. Matter 28, 045201 (2016).

Parameters corresponding to each method can be specified using the subelements DFTD2parameters and TSvdWparameters and MBDparameters inside the element groundstate. It is also possible to decouple these van-der-Waals corrections from a complete ground-state calculation. In this case, you can use the subelements DFTD2 and TSvdW and MBD inside the element properties.

Type:	choose from: none DFTD2 TSvdW MBD
Default:	"none"
Use:	optional
XPath:	/input/groundstate/vdWcorrection

Attribute: vkloff

The ${\mathbf k}$-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 (PBE), Phys. Rev. Lett. 77, 3865 (1996)
GGA, Revised PBE, Zhang-Yang, Phys. Rev. Lett. 80, 890 (1998)
GGA, PBEsol, arXiv:0707.2088v1 (2007)
GGA, asymptotically corrected PBE (acPBE), arXiv:1409.4834 (2014)
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)
EXX, Exact Exchange, Phys. Rev. Lett. 95, 136402 (2005)
Hybrid, PBE0, J. Chem. Phys. 110, 5029 (1999), J. Chem. Phys. 110, 6158, (1999)
Hybrid, HSE, J. Chem. Phys. 125, 224106 (2006)

Type:	choose from: LDA_PZ LDA_PW LDA_XALPHA LDA_vBH GGA_PBE GGA_PBE_R GGA_PBE_SOL GGA_PBE_SR GGA_WC GGA_AM05 GGA_AC_PBE HYB_PBE0 HYB_LDA0 HYB_HSE EXX none
Default:	"GGA_PBE"
Use:	optional
XPath:	/input/groundstate/xctype

Element: DFTD2parameters

This element allows to customize parameters when either the option "DFTD2" of the attribute vdWcorrection is chosen, or the subelement DFTD2 of the element properties is specified.

Type:	no content
XPath:	/input/groundstate/DFTD2parameters

This element allows for specification of the following attributes: cutoff, d, s6, sr6

Attribute: cutoff

Cutoff distance of interatomic interactions for the method "DFTD2". In the sum over all pairwise interactions, only pairs of atoms are considered which are closer to each other than the value of the cutoff attribute.

Type:	fortrandouble
Default:	"95.0d0"
Use:	optional
XPath:	/input/groundstate/DFTD2parameters/cutoff

Attribute: d

This damping constant determines the steepnes of the damping function for the method "DFTD2".

Type:	fortrandouble
Default:	"20.0d0"
Use:	optional
XPath:	/input/groundstate/DFTD2parameters/d

Attribute: s6

Global scaling factor for all $C_6$-dispersion coefficients for the method "DFTD2". This factor depends on the exchange-correlation functional in use. The default value suits PBE calculations.

Type:	fortrandouble
Default:	"0.75d0"
Use:	optional
XPath:	/input/groundstate/DFTD2parameters/s6

Attribute: sr6

Scaling factor for van-der-Waals radii for the method "DFTD2". This factor depends on the exchange-correlation functional in use. The default value suits PBE calculations.

Type:	fortrandouble
Default:	"1.1d0"
Use:	optional
XPath:	/input/groundstate/DFTD2parameters/sr6

Element: TSvdWparameters

This element allows to customize parameters when either the option "TSvdW" of the attribute vdWcorrection is chosen, or the subelement TSvdW of the element properties is specified.

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

This element allows for specification of the following attributes: cutoff, d, nr, nsph, s6, sr6

Attribute: cutoff

Cutoff distance of interatomic interactions for the method "TSvdW". In the sum over all pairwise interactions, only pairs of atoms are considered which are closer to each other than the value of the cutoff attribute.

Type:	fortrandouble
Default:	"95.0d0"
Use:	optional
XPath:	/input/groundstate/TSvdWparameters/cutoff

Attribute: d

This damping constant determines the steepnes of the damping function for the method "TSvdW".

Type:	fortrandouble
Default:	"20.0d0"
Use:	optional
XPath:	/input/groundstate/TSvdWparameters/d

Attribute: nr

Number of radial grid points for the Gauss-Chebyshev quadrature.

Type:	integer
Default:	"120"
Use:	optional
XPath:	/input/groundstate/TSvdWparameters/nr

Attribute: nsph

Number of Lebedev grid points. The only possible values are: "1", "6", "14", "26", "38", "50", "74", "86", "110", "146", "170", "194", "230", "266", "302", "350", "434", "590", "770", "974", "1202", "1454", "1730", "2030", "2354", "2702", "3074", "3740", "3890", "4334", "4802", "5294", "5810".

Type:	integer
Default:	"590"
Use:	optional
XPath:	/input/groundstate/TSvdWparameters/nsph

Attribute: s6

Global scaling factor for all $C_6$-dispersion coefficients for the method "TSvdW".

Type:	fortrandouble
Default:	"1.0d0"
Use:	optional
XPath:	/input/groundstate/TSvdWparameters/s6

Attribute: sr6

Scaling factor for van-der-Waals radii for the method "TSvdW". This factor depends on the exchange-correlation functional in use. The default value suits PBE calculations.

Type:	fortrandouble
Default:	"0.94d0"
Use:	optional
XPath:	/input/groundstate/TSvdWparameters/sr6

Element: MBDparameters

This element allows to customize parameters when either the option "MBD" of the attribute vdWcorrection is chosen, or the subelement MBD of the element properties is specified.

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

This element allows for specification of the following attributes: beta, cutoff, d, evalremap

Attribute: beta

Scaling factor for van-der-Waals radii for the method "MBD". This factor depends on the exchange-correlation functional in use. The default value suits PBE calculations.

Type:	fortrandouble
Default:	"0.83d0"
Use:	optional
XPath:	/input/groundstate/MBDparameters/beta

Attribute: cutoff

Cutoff distance of maximum interaction radius for the method "MBD" in Bohr.

Type:	fortrandouble
Default:	"230.0d0"
Use:	optional
Unit:	atomic units
XPath:	/input/groundstate/MBDparameters/cutoff

Attribute: d

This damping constant determines the steepnes of the damping function for the method "MBD".

Type:	fortrandouble
Default:	"6.0d0"
Use:	optional
XPath:	/input/groundstate/MBDparameters/d

Attribute: evalremap

Prevent from a physical and numerical deficiency in the method "MBD" due to highly polarizable atoms at short distances.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/MBDparameters/evalremap

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: bfieldc, fixspin, momfix, nosv, realspace, reducebf, spinorb, spinsprl, svlo, taufsm, vqlss

Attribute: bfieldc

Allows to apply a constant ${ \bf B}_{\tt ext}$ field. This is an external constant magnetic field applied throughout the entire unit cell and enters the second-variational Hamiltonian as $$\frac{g_e\,\alpha}{4}\;\vec{\sigma}\cdot{\bf B}_{\tt ext}\,,$$ where $g_e$ is the electron $g$-factor ($g_e$=2.0023193043718). The external magnetic 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 (when the attribute outputlevel is set to"high") should be added to the total energy by hand. This external magnetic field is applied hroughout the entire unit cell. To apply magnetic fields in particular muffin-tins use the bfcmt vectors in the atom elements. 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 fixed spin moment (FSM) calculation.

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

Attribute: nosv

If skipsv = "true", the second-variational procedure is not employed, and magnetic and/or spin-orbit calculations are performed in a single go.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/spin/nosv

Attribute: realspace

If realspace is "true", the second-variational approach involves a transformation of wave functions to the real space in the muffin-tin region. Otherwise, calculations involve the atomic-like basis.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/spin/realspace

Attribute: reducebf

After each iteration the external magnetic fields are multiplied with reducebf. This allows 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 bfieldc and atom element.

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

Attribute: spinorb

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

Type:	boolean
Default:	"false"
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 vqlss for details.

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

Attribute: svlo

If svlo is "true", then local orbitals are separately used as basis functions when constructing the second-variational Hamiltonian.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/spin/svlo

Attribute: taufsm

The effective magnetic field required for fixing the spin moment to a given value, is updated according to $$ {\bf B}_{\tt FSM}^{i+1}={\bf B}_{\tt FSM}^i+\tau_{\tt FSM}\left( \boldsymbol{\mu}^i-\boldsymbol{\mu}_{\tt FSM}\right)\,, $$ for iteration $i$. It must be positive.

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

Attribute: vqlss

This attribute allows to specify the ${ \bf q}$-vector of the spin-spiral state in lattice coordinates. Spin-spirals arise from spinor states assumed to be of the form $$ \Psi^{ \bf q}_{ \bf k}({ \bf r})= \left(\begin{array}{c} U^{{ \bf q}\uparrow}_{ \bf k}({ \bf r})\;e^{i({ \bf k+q/2})\cdot{ \bf r}} \\ \phantom{o} \\ U^{{ \bf q}\downarrow}_{ \bf k}({ \bf r})\;e^{i({ \bf k-q/2})\cdot{ \bf r}} \\ \end{array} \right)\,. $$ These spin-spirals are determined using a second-variational approach, and give rise to a magnetization density of the form $$ {\bf m}^{ \bf q}({ \bf r})=\left[m_x({\bf r})\,\cos({ \bf q \cdot r}),\; m_y({\bf r})\,\sin({ \bf q \cdot r}),\; m_z({\bf r})\right]\,, $$ where $m_x$, $m_y$, and $m_z$ have the periodicity of the lattice. See also spinsprl.

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

Element: constrainedDFT

This elements triggers a constrained DFT (CDFT) calculation, with the occupations of each KS level constrained by the user. If groundstateRun="skip", occupations obtained in a prior DFT calculation must be provided through the file OCCSV.OUT.

Contains:	`occupationChanges` (optional)
XPath:	/input/groundstate/constrainedDFT

This element allows for specification of the following attributes: MaximumOverlapMethod, fileName, groundstateRun, startDensityAndPotentialFromFile, useExcitonCoefficients, useExternalFile

Attribute: MaximumOverlapMethod

Employ the maximum overlap method in CDFT.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/constrainedDFT/MaximumOverlapMethod

Attribute: fileName

When useExternalFile is "true", this is the name of the file that must be read.

Type:	string
Default:	"EXC"
Use:	optional
XPath:	/input/groundstate/constrainedDFT/fileName

Attribute: groundstateRun

groundstateRun controls groundstate (GS) calculation performed before the CDFT run. Possible options are:

skip: the GS calculation is skipped. In this case, the file OCCSV.OUT must be provided by the user.
scf: a self-consistent field GS calculation is performed in the mode specified by the do attribute in groundstate.
singleShot: a single-shot GS calculation is performed. In this case, the file STATE.OUT must be provided by the user.

Type:	choose from: skip scf singleShot
Default:	"scf"
Use:	optional
XPath:	/input/groundstate/constrainedDFT/groundstateRun

Attribute: startDensityAndPotentialFromFile

To initiate the SCF cycle in a CDFT calculation, the electron density and the KS potential can be started from a guess based on the atoms, or from a previous DFT calculation. If startDensityAndPotentialFromFile is "true", then the initial guess for the electron density and the KS potential is read from STATE.OUT.

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/input/groundstate/constrainedDFT/startDensityAndPotentialFromFile

Attribute: useExcitonCoefficients

If "true", use exciton coefficients to build the occupation of KS states in the CDFT calculation.

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/input/groundstate/constrainedDFT/useExcitonCoefficients

Attribute: useExternalFile

If "true", read the new occupations or the exciton coefficients from an external file.

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/input/groundstate/constrainedDFT/useExternalFile

Element: occupationChanges

When present, this element implicitly implies useExternalFile="false" and useExcitonCoefficients="false" It provides the list of occupation changes for KS states relative to the ground-state configuration.

Contains:	`newOccupation` (required)
XPath:	/input/groundstate/constrainedDFT/occupationChanges

Element: newOccupation

The attributes of this element specify the updated occupation value.

Type:	no content
XPath:	/input/groundstate/constrainedDFT/occupationChanges/newOccupation

This element allows for specification of the following attributes: kPointIndex, occupation, stateIndex

Attribute: kPointIndex

Index of the k-point to which the modified occupation is assigned.

Type:	integer
Default:	"0"
Use:	optional
XPath:	/input/groundstate/constrainedDFT/occupationChanges/newOccupation/kPointIndex

Attribute: occupation

New occupation to be assigned.

Type:	fortrandouble
Default:	"0d0"
Use:	optional
XPath:	/input/groundstate/constrainedDFT/occupationChanges/newOccupation/occupation

Attribute: stateIndex

Index of the KS state to which the modified occupation is assigned.

Type:	integer
Default:	"0"
Use:	optional
XPath:	/input/groundstate/constrainedDFT/occupationChanges/newOccupation/stateIndex

Element: dfthalf

The presence of this element triggers DFT-1/2 calculations.

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

This element allows for specification of the following attributes: NSCF, lmaxBandCharacter, printBandCharacter, printVSfile

Attribute: NSCF

When set to "true", a non-self-consistent calculation is performed, using the converged KS density and wavefunctions from a previous DFT run. The integral $\int n_{i{\bf k}}({\bf r}) V_S({\bf r})$ is obtained for each KS level i and each k-point. The results are written into the file DFT_HALF_NSCF.OUT.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/dfthalf/NSCF

Attribute: lmaxBandCharacter

When printBandCharacter is set to "true", lmaxBandCharacter defines the maximum angular momentum printed for the character of each band.

Type:	integer
Default:	"2"
Use:	optional
XPath:	/input/groundstate/dfthalf/lmaxBandCharacter

Attribute: printBandCharacter

When set to "true", the character of each band (i.e., the projection onto atomic orbitals) is printed in the file DFT_HALF_NSCF.OUT.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/dfthalf/printBandCharacter

Attribute: printVSfile

When set to "true", the self-energy correction potential $V_S({\bf r})$ (as defined in the DFT-1/2 method) is calculated for each constituent atomic species and written into the files VS_S*.OUT, where * ranges from 1 to the number of atomic species. It is useful to visualize the self-energy potential, or for debugging purposes.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/dfthalf/printVSfile

Element: Hybrid

Options for hybrid functionals.

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

This element allows for specification of the following attributes: BasisBareCoulomb, GBatchCount, HSEsingularity, epsmb, excoeff, gmb, lmaxmb, maxscl, omega

Attribute: BasisBareCoulomb

Two approaches to compute the bare Coulomb potential:

mb - The Coulomb potential is computed in the mixed-product basis.
pw - The Coulomb potential is computed in the plane-wave basis and then converted into the mixed-product basis. This option is used only when the potential truncation technique cutofftype is employed. From practical point, usage of this approach requires to set a higher value of pwm (typically = 4.0)

Type:	string
Default:	"mb"
Use:	optional
XPath:	/input/groundstate/Hybrid/BasisBareCoulomb

Attribute: GBatchCount

During the computation of expansion coefficients needed to compute the Hartree-Fock potential, operations on the interstitial part are processed in batches over G vectors for improved performance. For large unit cells or systems with significant vacuum, memory usage can become excessive. To reduce RAM pressure, the batch size can be limited from the full set of G vectors to a smaller value, defined by GBatchCount.

Type:	integer
Default:	"0"
Use:	optional
XPath:	/input/groundstate/Hybrid/GBatchCount

Attribute: HSEsingularity

Method to compute the HSE singualarity integral constructed employing the isotropic average method.

Taylor (default): the exponent in the argument of the integral is expanded in a Taylor series up to the second order before the integral is solved. This method is the same employed by Betzinger et al. , Phys. Rev. B 84 , 125142 (2011). Not suitable for small value of the screening parameter.
Exact: The integral is solved exactly. This method is the one adviced for value of the screening parameter lower than 0.11 $a_0^{-1}$. More information can be found in Vona et al. ,Adv. Theory Simul., 5 , 2100496 (2022).

Type:	choose from: Taylor Exact
Default:	"Taylor"
Use:	optional
XPath:	/input/groundstate/Hybrid/HSEsingularity

Attribute: epsmb

Linear dependence tolerance factor: controls construction of the radial part of the mixed-product basis.

Type:	fortrandouble
Default:	"1.0d-4"
Use:	optional
XPath:	/input/groundstate/Hybrid/epsmb

Attribute: excoeff

Define value of the mixing parameter for exact exchange. ATTENTION: If you are using libxc, the libxc settings will be employed and your choice of this parameter will be ignored.

Type:	fortrandouble
Default:	"0.25d0"
Use:	optional
XPath:	/input/groundstate/Hybrid/excoeff

Attribute: gmb

Plane-wave energy cutoff (in units of $G_{max}^{LAPW}$): controls construction of the plane-wave part of the mixed-product basis.

Type:	fortrandouble
Default:	"1.0"
Use:	optional
XPath:	/input/groundstate/Hybrid/gmb

Attribute: lmaxmb

Maximal angular momentum: controls construction of the radial part of the mixed-product basis.

Type:	integer
Default:	"3"
Use:	optional
XPath:	/input/groundstate/Hybrid/lmaxmb

Attribute: maxscl

Upper limit for the Hybrids self-consistency loop.

Type:	integer
Default:	"50"
Use:	optional
XPath:	/input/groundstate/Hybrid/maxscl

Attribute: omega

Define the value for the screening parameter of HSE06.

Type:	fortrandouble
Default:	"0.11d0"
Use:	optional
XPath:	/input/groundstate/Hybrid/omega

Element: mgga

Options for mGGA functionals.

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

This element allows for specification of the following attributes: correlation, exchange, xc

Attribute: correlation

Type:	choose from: XC_MGGA_C_SCAN XC_MGGA_C_R2SCAN XC_LDA_C_PW XC_MGGA_C_TPSS
Default:	"XC_MGGA_C_R2SCAN"
Use:	optional
XPath:	/input/groundstate/mgga/correlation

Attribute: exchange

Type:	choose from: XC_MGGA_X_SCAN XC_MGGA_X_R2SCAN XC_MGGA_X_TASK XC_MGGA_X_TPSS
Default:	"XC_MGGA_X_R2SCAN"
Use:	optional
XPath:	/input/groundstate/mgga/exchange

Attribute: xc

Combined functionals. If set it overrides the exchange and the correlation attributes.

Type:	choose from: none XC_MGGA_XC_HLE17
Default:	"none"
Use:	optional
XPath:	/input/groundstate/mgga/xc

Element: sirius

Element for specifying details how the SIRIUS library is used. If this element does not exist, SIRIUS is not used. Note that, in order to use SIRIUS, exciting has to be compiled with the -DSIRIUS flag and linked with the SIRIUS library.

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

This element allows for specification of the following attributes: cfun, density, densityinit, eigenstates, sfacg, vha, xc

Attribute: cfun

Generate characteristic function (unit step function) with SIRIUS.

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/input/groundstate/sirius/cfun

Attribute: density

Outsource calculation of density to SIRIUS.

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/input/groundstate/sirius/density

Attribute: densityinit

Outsource the initialization of density to SIRIUS.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/sirius/densityinit

Attribute: eigenstates

Outsource diagonalization to SIRIUS.

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/input/groundstate/sirius/eigenstates

Attribute: sfacg

Generate G-vector structure factors with SIRIUS.

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/input/groundstate/sirius/sfacg

Attribute: vha

Outsource solving of the Poisson equation to SIRIUS.

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/input/groundstate/sirius/vha

Attribute: xc

Outsource calculation of the exchange-correlation potential to SIRIUS.

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/input/groundstate/sirius/xc

Element: solver

Optional configuration options for eigenvector solver.

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

This element allows for specification of the following attributes: constructHS, evaltol, minenergy, packedmatrixstorage, type

Attribute: constructHS

If the Davidson algorithm is used, the construction of the Hamiltonian and overlap matrices can be omitted.

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/input/groundstate/solver/constructHS

Attribute: evaltol

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

Type:	fortrandouble
Default:	"1.0d-14"
Use:	optional
Unit:	Hartree
XPath:	/input/groundstate/solver/evaltol

Attribute: minenergy

The smallest allowed KS eigenvalue.

Type:	fortrandouble
Default:	"-100.0"
Use:	optional
XPath:	/input/groundstate/solver/minenergy

Attribute: packedmatrixstorage

In the default calculation the matrix is sored in packed form. When using multi-threaded BLAS setting this parameter to "false" increases efficiency.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/solver/packedmatrixstorage

Attribute: type

Selects the eigenvalue solver for the first variational equation

Type:	choose from: Lapack Davidson inversionsymmetry
Default:	"Lapack"
Use:	optional
XPath:	/input/groundstate/solver/type

Element: OEP

Necessary, if exact exchange calculation is to be performed.

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

This element allows for specification of the following attributes: convoep, maxitoep, tauoep

Attribute: convoep

Convergence tolerance for OEP residue when solving the exact exchange integral equations.

Type:	fortrandouble
Default:	"1e-11"
Use:	optional
XPath:	/input/groundstate/OEP/convoep

Attribute: maxitoep

Maximum number of iterations when solving the exact exchange integral equations.

Type:	integer
Default:	"300"
Use:	optional
XPath:	/input/groundstate/OEP/maxitoep

Attribute: tauoep

The optimised effective potential is determined using an iterative method. Phys. Rev. Lett. 98, 196405 (2007). At the first iteration the step length is set to tauoep(1). During subsequent iterations, the step length is scaled by tauoep(2) or tauoep(3), when the residual is increasing or decreasing, respectively. See also maxitoep.

Type:	vect3d
Default:	"1.0d0 0.2d0 1.5d0"
Use:	optional
XPath:	/input/groundstate/OEP/tauoep

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: state

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: libxc

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

This element allows for specification of the following attributes: correlation, exchange, xc

Attribute: correlation

Type:	choose from: none XC_LDA_C_WIGNER XC_LDA_C_RPA XC_LDA_C_HL XC_LDA_C_GL XC_LDA_C_XALPHA XC_LDA_C_VWN XC_LDA_C_VWN_RPA XC_LDA_C_PZ XC_LDA_C_PZ_MOD XC_LDA_C_OB_PZ XC_LDA_C_PW XC_LDA_C_PW_MOD XC_LDA_C_OB_PW XC_LDA_C_2D_AMGB XC_LDA_C_2D_PRM XC_LDA_C_vBH XC_LDA_C_1D_CSC XC_LDA_C_ML1 XC_LDA_C_ML2 XC_LDA_C_GOMBAS XC_LDA_C_PW_RPA XC_LDA_C_1D_LOOS XC_LDA_C_RC04 XC_LDA_C_VWN_1 XC_LDA_C_VWN_2 XC_LDA_C_VWN_3 XC_LDA_C_VWN_4 XC_GGA_C_OP_XALPHA XC_GGA_C_OP_G96 XC_GGA_C_OP_PBE XC_GGA_C_OP_B88 XC_GGA_C_FT97 XC_GGA_C_SPBE XC_GGA_C_REVTCA XC_GGA_C_TCA XC_GGA_C_PBE XC_GGA_C_LYP XC_GGA_C_P86 XC_GGA_C_PBE_SOL XC_GGA_C_PW91 XC_GGA_C_AM05 XC_GGA_C_XPBE XC_GGA_C_LM XC_GGA_C_PBE_JRGX XC_GGA_C_RGE2 XC_GGA_C_WL XC_GGA_C_WI XC_GGA_C_SOGGA11 XC_GGA_C_WI0 XC_GGA_C_SOGGA11_X XC_GGA_C_APBE XC_GGA_C_OPTC
Default:	"XC_GGA_C_PBE"
Use:	optional
XPath:	/input/groundstate/libxc/correlation

Attribute: exchange

Type:	choose from: none XC_LDA_X XC_LDA_X_2D XC_LDA_X_1D XC_GGA_X_SSB_SW XC_GGA_X_SSB XC_GGA_X_SSB_D XC_GGA_X_BPCCAC XC_GGA_X_PBE XC_GGA_X_PBE_R XC_GGA_X_B86 XC_GGA_X_HERMAN XC_GGA_X_B86_MGC XC_GGA_X_B88 XC_GGA_X_G96 XC_GGA_X_PW86 XC_GGA_X_PW91 XC_GGA_X_OPTX XC_GGA_X_DK87_R1 XC_GGA_X_DK87_R2 XC_GGA_X_LG93 XC_GGA_X_FT97_A XC_GGA_X_FT97_B XC_GGA_X_PBE_SOL XC_GGA_X_LSRPBE XC_GGA_X_RPBE XC_GGA_X_WC XC_GGA_X_MPW91 XC_GGA_X_AM05 XC_GGA_X_PBEA XC_GGA_X_MPBE XC_GGA_X_XPBE XC_GGA_X_2D_B86_MGC XC_GGA_X_BAYESIAN XC_GGA_X_PBE_JSJR XC_GGA_X_2D_B88 XC_GGA_X_2D_B86 XC_GGA_X_2D_PBE XC_GGA_X_OPTB88_VDW XC_GGA_X_PBEK1_VDW XC_GGA_X_OPTPBE_VDW XC_GGA_X_RGE2 XC_GGA_X_RPW86 XC_GGA_X_KT1 XC_GGA_X_MB88 XC_GGA_X_SOGGA XC_GGA_X_SOGGA11 XC_GGA_X_C09X XC_GGA_X_LB XC_GGA_X_LBM XC_GGA_X_OL2 XC_GGA_X_APBE XC_GGA_X_HTBS XC_GGA_X_AIRY XC_GGA_X_LAG
Default:	"XC_GGA_X_PBE"
Use:	optional
XPath:	/input/groundstate/libxc/exchange

Attribute: xc

Combined functionals. If set it overrides the exchange and the correlation attributes.

Type:	choose from: none XC_LDA_XC_TETER93 XC_GGA_XC_HCTH_407P XC_GGA_XC_HCTH_P76 XC_GGA_XC_HCTH_P14 XC_GGA_XC_B97_GGA1 XC_GGA_XC_HCTH_A XC_GGA_XC_KT2 XC_GGA_XC_TH1 XC_GGA_XC_TH2 XC_GGA_XC_TH3 XC_GGA_XC_TH4 XC_GGA_XC_HCTH_93 XC_GGA_XC_HCTH_120 XC_GGA_XC_HCTH_147 XC_GGA_XC_HCTH_407 XC_GGA_XC_EDF1 XC_GGA_XC_XLYP XC_GGA_XC_B97 XC_GGA_XC_B97_1 XC_GGA_XC_B97_2 XC_GGA_XC_B97_D XC_GGA_XC_B97_K XC_GGA_XC_B97_3 XC_GGA_XC_PBE1W XC_GGA_XC_MPWLYP1W XC_GGA_XC_PBELYP1W XC_GGA_XC_SB98_1a XC_GGA_XC_SB98_1b XC_GGA_XC_SB98_1c XC_GGA_XC_SB98_2a XC_GGA_XC_SB98_2b XC_GGA_XC_SB98_2c XC_GGA_XC_MOHLYP XC_GGA_XC_MOHLYP2 XC_GGA_XC_TH_FL XC_GGA_XC_TH_FC XC_GGA_XC_TH_FCFO XC_GGA_XC_TH_FCO XC_HYB_GGA_XC_B3PW91 XC_HYB_GGA_XC_B3LYP XC_HYB_GGA_XC_B3P86 XC_HYB_GGA_XC_O3LYP XC_HYB_GGA_XC_mPW1K XC_HYB_GGA_XC_PBEH XC_HYB_GGA_XC_B97 XC_HYB_GGA_XC_B97_1 XC_HYB_GGA_XC_B97_2 XC_HYB_GGA_XC_X3LYP XC_HYB_GGA_XC_B1WC XC_HYB_GGA_XC_B97_K XC_HYB_GGA_XC_B97_3 XC_HYB_GGA_XC_MPW3PW XC_HYB_GGA_XC_B1LYP XC_HYB_GGA_XC_B1PW91 XC_HYB_GGA_XC_mPW1PW XC_HYB_GGA_XC_MPW3LYP XC_HYB_GGA_XC_SB98_1a XC_HYB_GGA_XC_SB98_1b XC_HYB_GGA_XC_SB98_1c XC_HYB_GGA_XC_SB98_2a XC_HYB_GGA_XC_SB98_2b XC_HYB_GGA_XC_SB98_2c XC_HYB_GGA_XC_BHANDH XC_HYB_GGA_XC_BHANDHLYP XC_HYB_GGA_XC_MB3LYP_RC04
Default:	"none"
Use:	optional
XPath:	/input/groundstate/libxc/xc

Element: lorecommendation

Local orbitals may be used for improving unoccupied states. But what energy parameters to use? If this element is present, you will get a list of trial energies computed by using the Wigner-Seitz rules.

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

This element allows for specification of the following attributes: lmaxlo, nodesmaxlo

Attribute: lmaxlo

Angular momentum cutoff for local orbital trial energy recommendations.

Type:	integer
Default:	"3"
Use:	optional
XPath:	/input/groundstate/lorecommendation/lmaxlo

Attribute: nodesmaxlo

Number of nodes cutoff for local orbital trial energy recommendations.

Type:	integer
Default:	"20"
Use:	optional
XPath:	/input/groundstate/lorecommendation/nodesmaxlo

Element: GhostBands

In this element, the tolerance for ghost-band detection can be set and the optional ghost-band filter can be activated. This is mainly intended for cases in which ghost states are expected, for example when semicore or Dirac-type local orbitals are used.

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

This element allows for specification of the following attributes: filterGhostBands, toleranceSmallestAllowedEval

Attribute: filterGhostBands

If set to True, detected ghost bands are moved to the end of the first- and second-variational spectra. To keep the original matrix sizes unchanged, the ghost states are not removed, but are reassigned a large artificial eigenvalue above the current spectrum. This can lead to problems, for example when summing over all eigenvalues.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/groundstate/GhostBands/filterGhostBands

Attribute: toleranceSmallestAllowedEval

Eigenvalues below the lowest linearization energy minus this tolerance are treated as ghost bands. The default value is intentionally conservative so that clearly unphysical low-lying states are flagged.

Type:	fortrandouble
Default:	"2.0d0"
Use:	optional
Unit:	Hartree
XPath:	/input/groundstate/GhostBands/toleranceSmallestAllowedEval

Reused Elements

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

Data types

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