Groundstate

Element: groundstate

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

contains:	`spin` (optional) `solver` (optional) `OEP` (optional) `output` (optional) `libxc` (optional)
XPath:	`/input/groundstate`

This element allows for specification of the following attributes: ngridk (required), autokpt, beta0, betadec, betainc, cfdamp, chgexs, deband, dlinengyfermi, do, epsband, epschg, epsengy, epsforce, epsocc, epspot, fermilinengy, findlinentype, fracinr, frozencore, gmaxvr, isgkmax, ldapu, lmaxapw, lmaxinr, lmaxmat, lmaxvr, lradstep, maxscl, mixer, nempty, nktot, nosource, nosym, nprad, npsden, nwrite, ptnucl, radkpt, reducek, rgkmax, stype, swidth, symmorph, tetra, tevecsv, tfibs, tforce, vkloff, xctype

Attribute: autokpt

If "true", the set of k-points is determined automatically according to the total number of required k-points given by nktot.

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

Attribute: beta0

Initial value for mixing parameter. Used in linear mixing as choosen with mixer.

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 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: 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: 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 it is skipped and only its associated input parameters are read in. Also applies fo structural optimization run.

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

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

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:	no content
Default:	"`5.0d-5`"
Use:	optional
XPath:	`/input/groundstate`

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: simple 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 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:

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:

(1)

\begin{align} \mu^{i+1}_j=\beta^i_j\nu^i_j+(1-\beta^i_j)\mu^i_j, \end{align}

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 $\beta_{\rm dec}$ ( $$>1$$ ).

Multisecant Broyden potential mixing ("msec")

Pulay mixing ("pulay"):

Pulay's mixing scheme which uses direct inversion in the iterative subspace (DIIS). See Chem. Phys. Lett. 73, 393 (1980).

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 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.

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

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:	""
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

Order of predictor-corrector polynomial.

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

Attribute: npsden

oOrder 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 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 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: 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 (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:	no content
Default:	"`false`"
Use:	optional
XPath:	`/input/groundstate`

Attribute: tetra

The attrubute "tetra" determines whether LIBBZINT library is used for k-/q-point generation and integration (experimental option).

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

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:	no content
Default:	"`true`"
Use:	optional
XPath:	`/input/groundstate`

Attribute: tforce

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

Type:	no content
Default:	"`false`"
Use:	optional
XPath:	`/input/groundstate`

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, 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)
EXX, Exact Exchange, // Phys. Rev. Lett// 95, 136402 (2005)

If EXX is chosen, the element OEP has to be specified.

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:	"`GGAPBEsol`"
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: bfieldc, fixspin, momfix, reducebf, spinorb, spinsprl, taufsm, vqlss

Attribute: bfieldc

Allows 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

(2)

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

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 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 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 bfieldc and 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 vqlss for 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

(3)

\begin{align} \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). \end{align}

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

(4)

\begin{align} {\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})), \end{align}

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

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: epsarpack, evaltol, packedmatrixstorage, type

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 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 Arpack
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: maxitoep, tauoep

Attribute: maxitoep

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

Type:	integer
Default:	"`120`"
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: 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_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
Default:	"`XC_GGA_C_PBE`"
Use:	optional
XPath:	`/input/groundstate/libxc/@correlation`

Attribute: exchange

Type:	choose from: XC_LDA_X XC_LDA_X_2D XC_GGA_X_PBE XC_GGA_X_PBE_R XC_GGA_X_B86 XC_GGA_X_B86_R 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_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
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. The hybrid functionals can be configured but are not supported. They may give nonsense results.

Type:	choose from: none XC_GGA_XC_LB 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_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
Default:	"`none`"
Use:	optional
XPath:	`/input/groundstate/libxc/@xc`

Reused Elements

The following elements can occur more than once in the input file. There for they are listed separately.

Data Types

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

exciting

exciting, all electron DFT

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