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)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)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)These are determined using a second-variational approach, and give rise to a magnetization density of the form
(4)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.