Element: properties
Properties listed in this element can be calculated from the groundstate. It works also from a saved state from a previous run.
| contains: | spintext (optional) coreoverlap (optional) bandstructure (optional) stm (optional) wfplot (optional) dos (optional) LSJ (optional) masstensor (optional) chargedensityplot (optional) TSvdW (optional) DFTD2 (optional) exccplot (optional) elfplot (optional) mvecfield (optional) xcmvecfield (optional) electricfield (optional) gradmvecfield (optional) fermisurfaceplot (optional) EFG (optional) mossbauer (optional) expiqr (optional) elnes (optional) eliashberg (optional) momentummatrix (optional) dielmat (optional) boltzequ (optional) raman (optional) moke (optional) shg (optional) wannier (optional) wannierplot (optional) wanniergap (optional) ldos (optional) polarization (optional) |
| XPath: | /input/properties |
Element: spintext
Calculate the spin texture on a k-grid defined by the plot2d element.
| contains: | plot2d |
| XPath: | /input/properties/spintext |
This element allows for specification of the following attributes: bands
Attribute: bands
Band range considered for the spin texture calculation.
| Type: | integerpair |
| Use: | optional |
| XPath: | /input/properties/spintext/@bands |
Element: coreoverlap
| Type: | no content |
| XPath: | /input/properties/coreoverlap |
This element allows for specification of the following attributes: coreatom, corespecies
Attribute: coreatom
| Type: | integer |
| Default: | "1" |
| Use: | optional |
| XPath: | /input/properties/coreoverlap/@coreatom |
Attribute: corespecies
| Type: | integer |
| Default: | "1" |
| Use: | optional |
| XPath: | /input/properties/coreoverlap/@corespecies |
Element: bandstructure
If present a banstructure is calculated.
| contains: | plot1d |
| XPath: | /input/properties/bandstructure |
This element allows for specification of the following attributes: character, deriv, scissor, wannier
Attribute: character
Band structure plot which includes angular momentum characters for every atom.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/bandstructure/@character |
Attribute: deriv
In addition, the first and second band-derivative is computed using Wannier interpolation.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/bandstructure/@deriv |
Attribute: scissor
Value to shift bandgap.
| Type: | fortrandouble |
| Default: | "0.0d0" |
| Use: | optional |
| Unit: | Hartree |
| XPath: | /input/properties/bandstructure/@scissor |
Attribute: wannier
Wannier interpolation is used for calculating the band-structure.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/bandstructure/@wannier |
Element: stm
| contains: | plot2d (optional) region (optional) |
| XPath: | /input/properties/stm |
This element allows for specification of the following attributes: bias, stmmode, stmtype
Attribute: bias
Value of the STM bias voltage in Hartree. A positive value gives an empty states STM image while a negative bias gives a filled states images.
| Type: | fortrandouble |
| Default: | "0.0d0" |
| Use: | optional |
| Unit: | Hartree |
| XPath: | /input/properties/stm/@bias |
Attribute: stmmode
Specifies the STM mode of operation to be simulated.
- constantHeight (default): Calculates the property defined in the "stmtype" attribute on a two-dimensional mesh defined by the plot2d element.
- topographic: (to be implemented) Calculates the iso-surface of the property defined in the "stmtype" attribute.
| Type: | choose from: constantHeight topographic |
| Default: | "constantHeight" |
| Use: | optional |
| XPath: | /input/properties/stm/@stmmode |
Attribute: stmtype
Specifies the type of STM calculation.
- differentialConductance (default): calculation of the LDOS at an energy Ef+bias.
- integratedLDOS: integrates the LDOS in the range [Ef,Ef+bias] for positive bias and in the range [Ef+bias, Ef] for negative bias.
| Type: | choose from: differentialConductance integratedLDOS |
| Default: | "differentialConductance" |
| Use: | optional |
| XPath: | /input/properties/stm/@stmtype |
Element: region
| Type: | no content |
| XPath: | /input/properties/stm/region |
This element allows for specification of the following attributes: grid2d, grid3d, height, zrange
Attribute: grid2d
Number of grid points along first and second unit cell vectors, respectively.
| Type: | integerpair |
| Default: | "10 10" |
| Use: | optional |
| XPath: | /input/properties/stm/region/@grid2d |
Attribute: grid3d
Number of grid points along first and second unit cell vectors and along the segment between zmin and zmax along the third cell vector.
| Type: | integertriple |
| Default: | "10 10 10" |
| Use: | optional |
| XPath: | /input/properties/stm/region/@grid3d |
Attribute: height
Height (z-coordinate) of the STM tip in Bohr radius, measured from the absolute origin of the unit cell as defined in the structure element. Assumes the surface is in xy plane.
| Type: | fortrandouble |
| Default: | "0.0d0" |
| Use: | optional |
| Unit: | Bohr |
| XPath: | /input/properties/stm/region/@height |
Attribute: zrange
Pair of floats giving the minimum and maximum z coordinate of the volumetric region for sampling the differential-conductance or integrated-LDOS in topographic mode.
| Type: | vect2d |
| Default: | "0.0 0.0" |
| Use: | optional |
| Unit: | Bohr |
| XPath: | /input/properties/stm/region/@zrange |
Element: wfplot
Wavefunction plot.
| contains: | kstlist (required) plot1d (optional) plot2d (optional) plot3d (optional) |
| XPath: | /input/properties/wfplot |
This element allows for specification of the following attributes: version
Attribute: version
(Temporal solution) 'old' and 'new' version of the visualization subroutine. All tutorials are currently supporting only 'old' version.
| Type: | string |
| Default: | "old" |
| Use: | optional |
| XPath: | /input/properties/wfplot/@version |
Element: dos
If present a DOS calculation is started.
DOS and optics plots require integrals of the kind
(1)These are calculated by first interpolating the functions $e({ \bf k})$ and $f({ \bf k})$ with the trilinear method on a much finer mesh whose size is determined by ngrdos. Then the $\omega$-dependent histogram of the integrand is accumulated over the fine mesh. If the output function is noisy then either ngrdos should be increased or nwdos decreased. Alternatively, the output function can be artificially smoothed up to a level given by nsmdos. This is the number of successive 3-point averages to be applied to the function $g$.
| Type: | no content |
| XPath: | /input/properties/dos |
This element allows for specification of the following attributes: inttype, jdos, linkpt, lmirep, lonly, ngrdos, ngridkint, nsmdos, nwdos, scissor, sqados, wannier, winddos
Attribute: inttype
Defines the method that is used for evaluating BZ integrals. The default option is a trilinear interpolation (trilin) with ngrdos defining the number of interpolation points. An alternative is a partially analytic version of the trilinear interpolation (trilin+) which is more efficient for high values of ngrdos and give less noisy results. The third option is the (optimized) tetrahedron integration (tetra) which usually converges faster w.r.t. the k-point density is a about as efficient as trilin+.
| Type: | choose from: trilin trilin+ tetra |
| Default: | "trilin" |
| Use: | optional |
| XPath: | /input/properties/dos/@inttype |
Attribute: jdos
If true, in addition, the joint density of states is computed.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/dos/@jdos |
Attribute: linkpt
An alternative way to define the dense integration grid on which the energies are interpolated when wannier is set to true. It gives the linear k-point density in pts per 1/Bohr and automatically determines the interpolation grid.
| Type: | fortrandouble |
| Default: | "0.0d0" |
| Use: | optional |
| XPath: | /input/properties/dos/@linkpt |
Attribute: lmirep
When lmirep is set to "true", the spherical harmonic basis is transformed into one in which the site symmetries are block diagonal. Band characters determined from the density matrix expressed in this basis correspond to irreducible representations, and allow the partial DOS to be resolved into physically relevant contributions, for example eg and t2g.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/dos/@lmirep |
Attribute: lonly
If true, the partial density of states is computed only l-resolved but not l- and m-resoveld.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/dos/@lonly |
Attribute: ngrdos
Effective k-point mesh size to be used for Brillouin zone integration.
| Type: | integer |
| Default: | "100" |
| Use: | optional |
| XPath: | /input/properties/dos/@ngrdos |
Attribute: ngridkint
The dense integration grid on which the energies are interpolated when wannier is set to true.
| Type: | integertriple |
| Default: | "0 0 0" |
| Use: | optional |
| XPath: | /input/properties/dos/@ngridkint |
Attribute: nsmdos
This attribute indicates the type of smearing for the resulting DOS. In particular, the value 0 means no smearing at all, 1 that a three nearest point averaging is performed, 2 that two such consecutive averagings are done, etc.
| Type: | integer |
| Default: | "0" |
| Use: | optional |
| XPath: | /input/properties/dos/@nsmdos |
Attribute: nwdos
Number of frequency/energy points in the DOS
| Type: | integer |
| Default: | "500" |
| Use: | optional |
| XPath: | /input/properties/dos/@nwdos |
Attribute: scissor
The scissor operator is applied, i.e. all bands above the fermi-level are shifted by the given value.
| Type: | fortrandouble |
| Default: | "0.0d0" |
| Use: | optional |
| Unit: | Hartree |
| XPath: | /input/properties/dos/@scissor |
Attribute: sqados
Spin-quantization axis in Cartesian coordinates used when plotting the spin-resolved DOS (z-axis by default).
| Type: | vect3d |
| Default: | "0.0d0 0.0d0 1.0d0" |
| Use: | optional |
| XPath: | /input/properties/dos/@sqados |
Attribute: wannier
If true, Wannier interpolation is used to perform the BZ integration.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/dos/@wannier |
Attribute: winddos
Frequency/energy window for the DOS or optics plot.
| Type: | vect2d |
| Default: | "-0.5d0 0.5d0" |
| Use: | optional |
| Unit: | Hartree |
| XPath: | /input/properties/dos/@winddos |
Element: LSJ
Output L, S and J expectation values.
| contains: | kstlist (optional) |
| XPath: | /input/properties/LSJ |
Element: masstensor
Compute the effective mass tensor at the ${\mathbf k}$-point given by vklem.
| Type: | no content |
| XPath: | /input/properties/masstensor |
This element allows for specification of the following attributes: deltaem, ndspem, vklem
Attribute: deltaem
The size of the ${\mathbf k}$-vector displacement used when calculating numerical derivatives for the effective mass tensor.
| Type: | fortrandouble |
| Default: | "0.025d0" |
| Use: | optional |
| XPath: | /input/properties/masstensor/@deltaem |
Attribute: ndspem
The number of ${\mathbf k}$-vector displacements in each direction around vklem when computing the numerical derivatives for the effective mass tensor.
| Type: | integer |
| Default: | "1" |
| Use: | optional |
| XPath: | /input/properties/masstensor/@ndspem |
Attribute: vklem
The ${\mathbf k}$-point in lattice coordinates at which to compute the effective mass tensors.
| Type: | vect3d |
| Default: | "0.0d0 0.0d0 0.0d0" |
| Use: | optional |
| XPath: | /input/properties/masstensor/@vklem |
Element: chargedensityplot
Plot the charge density
| contains: | plot1d (optional) plot2d (optional) plot3d (optional) |
| XPath: | /input/properties/chargedensityplot |
This element allows for specification of the following attributes: nocore
Attribute: nocore
Visualize only the density of valence electrons.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/chargedensityplot/@nocore |
Element: TSvdW
If the subelement TSvdW is specified inside the element properties, the TS-vdW method (find reference here: vdWcorrection) for van-der-Waals correction to the total energy is used. The energy correction is written to a file called TSvdW.OUT. Since this method makes use of the electron density of the specific system under investigation, the TS-vdW correction can only be obtained in combination with a standard DFT ground-state calculation. In case you skip the ground-state calculation (do="skip"), you should make sure that a STATE.OUT-file from a previous calculation is contained in your working directory. The electron density will then be read in from this file. If you are interested in changing any of the TS-vdW parameters, you can use the element TSvdWparameters to do so.
| Type: | no content |
| XPath: | /input/properties/TSvdW |
Element: DFTD2
If the subelement DFTD2 is specified inside the element properties, the DFT-D2 method (find reference here: vdWcorrection) for van-der-Waals correction to the total energy is used. The energy correction is written to a file called DFTD2.OUT. It is not necessary to perform a ground-state calculation, so you could choose do="skip" and only calculate the van-der-Waals correction. Only the input file input.xml with the declaration of the structure of interest must be provided. If you are interested in changing any of the DFT-D2 parameters, you can use the element DFTD2parameters to do so.
| Type: | no content |
| XPath: | /input/properties/DFTD2 |
Element: exccplot
Exchange-correlation and Coulomb potential plots.
| contains: | plot1d (optional) plot2d (optional) plot3d (optional) |
| XPath: | /input/properties/exccplot |
Element: elfplot
Electron localization function (ELF).
| contains: | plot1d (optional) plot2d (optional) plot3d (optional) |
| XPath: | /input/properties/elfplot |
Element: mvecfield
Plot of magnetization vector field.
| contains: | plot2d (optional) plot3d (optional) |
| XPath: | /input/properties/mvecfield |
Element: xcmvecfield
Plot of exchange-correlation magnetic vector field.
| contains: | plot2d (optional) plot3d (optional) |
| XPath: | /input/properties/xcmvecfield |
Element: electricfield
Writes the electric field to file.
| contains: | plot2d (optional) plot3d (optional) |
| XPath: | /input/properties/electricfield |
Element: gradmvecfield
Plot of he gradient of the magnetic vector field.
| contains: | plot1d (optional) plot2d (optional) plot3d (optional) |
| XPath: | /input/properties/gradmvecfield |
Element: fermisurfaceplot
Writes Fermi surface data to file.
| contains: | plot2d (optional) plot3d (optional) |
| XPath: | /input/properties/fermisurfaceplot |
This element allows for specification of the following attributes: nstfsp
Attribute: nstfsp
Number of states to be included in the Fermi surface plot file.
| Type: | integer |
| Default: | "6" |
| Use: | optional |
| XPath: | /input/properties/fermisurfaceplot/@nstfsp |
Element: EFG
Calculation of electric field gradient (EFG), contact charge.
| Type: | no content |
| XPath: | /input/properties/EFG |
Element: mossbauer
| Type: | no content |
| XPath: | /input/properties/mossbauer |
Element: expiqr
| contains: | kstlist (optional) |
| XPath: | /input/properties/expiqr |
Element: elnes
| Type: | no content |
| XPath: | /input/properties/elnes |
This element allows for specification of the following attributes: ngrid, vecql, wgrid, wmax, wmin
Attribute: ngrid
| Type: | integer |
| Default: | "100" |
| Use: | optional |
| XPath: | /input/properties/elnes/@ngrid |
Attribute: vecql
Gives the q-vector in lattice coordinates for calculating ELNES.
| Type: | vect3d |
| Default: | "0.0d0 0.0d0 0.0d0" |
| Use: | optional |
| XPath: | /input/properties/elnes/@vecql |
Attribute: wgrid
Number of grid points inside [wmin,wmax] interval.
| Type: | integer |
| Default: | "100" |
| Use: | optional |
| XPath: | /input/properties/elnes/@wgrid |
Attribute: wmax
Upper energy limit.
| Type: | fortrandouble |
| Default: | "0.5" |
| Use: | optional |
| XPath: | /input/properties/elnes/@wmax |
Attribute: wmin
Lower energy limit.
| Type: | fortrandouble |
| Default: | "0.0" |
| Use: | optional |
| XPath: | /input/properties/elnes/@wmin |
Element: eliashberg
| Type: | no content |
| XPath: | /input/properties/eliashberg |
This element allows for specification of the following attributes: mustar
Attribute: mustar
Coulomb pseudopotential, $\mu*$, used in the McMillan-Allen-Dynes equation.
| Type: | fortrandouble |
| Default: | "0.15d0" |
| Use: | optional |
| XPath: | /input/properties/eliashberg/@mustar |
Element: momentummatrix
Generate matrix elements of the momentum operator and store them in PMAT.OUT.
| Type: | no content |
| XPath: | /input/properties/momentummatrix |
This element allows for specification of the following attributes: fastpmat
Attribute: fastpmat
apply generalised DFT correction of L. Fritsche and Y. M. Gu, Phys. Rev. B 48, 4250 (1993)
| Type: | boolean |
| Default: | "true" |
| Use: | optional |
| XPath: | /input/properties/momentummatrix/@fastpmat |
Element: dielmat
Calculate the dielectric tensor in IP-RPA (without local-field effect) for q=0.
| contains: | epscomp (optional) |
| XPath: | /input/properties/dielmat |
This element allows for specification of the following attributes: drude, intraband, scissor, swidth, tevout, wgrid, wmax
Attribute: drude
Parameters for the Drude term used for calculating the intraband contribution: First value determines the plasma frequency, second - the lifetime broadening.
| Type: | vect2d |
| Default: | "0.0d0 0.0d0" |
| Use: | optional |
| XPath: | /input/properties/dielmat/@drude |
Attribute: intraband
The intraband attribute is "true" if the intraband term is to be added to the optical matrix.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/dielmat/@intraband |
Attribute: scissor
Value of the "scissor" correction.
| Type: | fortrandouble |
| Default: | "0.0d0" |
| Use: | optional |
| XPath: | /input/properties/dielmat/@scissor |
Attribute: swidth
Broadening factor to fit the experimental resolution.
| Type: | fortrandouble |
| Default: | "0.01d0" |
| Use: | optional |
| XPath: | /input/properties/dielmat/@swidth |
Attribute: tevout
"true" if energy outputs are in eV.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/dielmat/@tevout |
Attribute: wgrid
Number of grid points inside [0,wmax] interval.
| Type: | integer |
| Default: | "400" |
| Use: | optional |
| XPath: | /input/properties/dielmat/@wgrid |
Attribute: wmax
Upper energy limit for the dielectric matrix calculations.
| Type: | fortrandouble |
| Default: | "0.30" |
| Use: | optional |
| XPath: | /input/properties/dielmat/@wmax |
Element: epscomp
Components of the dielectric tensor to be calculated.
| Type: | integerpair |
| XPath: | /input/properties/dielmat/epscomp |
Element: boltzequ
Calculate the electronic transport coefficients from the Boltzmann equation.
| contains: | etCoeffComponents (optional) |
| XPath: | /input/properties/boltzequ |
This element allows for specification of the following attributes: chemicalPotentialRange, chemicalPotentialSpacing, dopingConcentration, energyReference, evOutputEnergies, siOutputUnits, temperatureRange, temperatureSpacing, transportDfBroadening, transportDfRange, transportDfSpacing, useDopingConcentration, useTransportDf
Attribute: chemicalPotentialRange
Chemical potential range for the evaluation of the transport coefficients.
| Type: | vect2d |
| Default: | "0.0d0 0.0d0" |
| Use: | optional |
| XPath: | /input/properties/boltzequ/@chemicalPotentialRange |
Attribute: chemicalPotentialSpacing
Spacing between the chemical potential points.
| Type: | fortrandouble |
| Default: | "1" |
| Use: | optional |
| XPath: | /input/properties/boltzequ/@chemicalPotentialSpacing |
Attribute: dopingConcentration
Doping concentration in 1/cm3.
| Type: | fortrandouble |
| Default: | "1.0d16" |
| Use: | optional |
| XPath: | /input/properties/boltzequ/@dopingConcentration |
Attribute: energyReference
If "efermi", the input values for energies are given with respect to the Fermi energy.
| Type: | choose from: none efermi |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/boltzequ/@energyReference |
Attribute: evOutputEnergies
If "true", output energies are in eV.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/boltzequ/@evOutputEnergies |
Attribute: siOutputUnits
If "true", output transport coefficients are given in SI units: Seebeck coefficient in V/K , electrical conductivity over relaxation time in S/(m s) , thermal conductivity over relaxation time in W/(mK s).
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/boltzequ/@siOutputUnits |
Attribute: temperatureRange
Temperature range for the evaluation of the transport coefficients in Kelvin.
| Type: | vect2d |
| Default: | "300.0d0 300.0d0" |
| Use: | optional |
| XPath: | /input/properties/boltzequ/@temperatureRange |
Attribute: temperatureSpacing
Spacing between temperature points in Kelvin.
| Type: | fortrandouble |
| Default: | "1" |
| Use: | optional |
| XPath: | /input/properties/boltzequ/@temperatureSpacing |
Attribute: transportDfBroadening
Broadening factor used in the calculation of the transport distribution function.
| Type: | fortrandouble |
| Default: | "0.001d0" |
| Use: | optional |
| XPath: | /input/properties/boltzequ/@transportDfBroadening |
Attribute: transportDfRange
Frequency (or energy) range for the evaluation of the transport distribution function.
| Type: | vect2d |
| Default: | "-0.5d0 0.5d0" |
| Use: | optional |
| XPath: | /input/properties/boltzequ/@transportDfRange |
Attribute: transportDfSpacing
Spacing between the frequency (or energy) points used for the evaluation of the transport distribution function.
| Type: | fortrandouble |
| Default: | "100" |
| Use: | optional |
| XPath: | /input/properties/boltzequ/@transportDfSpacing |
Attribute: useDopingConcentration
If "true", the chemical potential is adjusted to the the doping concentration. Input parameters for the chemical potential are discarded.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/boltzequ/@useDopingConcentration |
Attribute: useTransportDf
If "true", the transport coefficients are calculated with the kernal function, the transport distribution function.
| Type: | boolean |
| Default: | "true" |
| Use: | optional |
| XPath: | /input/properties/boltzequ/@useTransportDf |
Element: etCoeffComponents
Components of the tensors for the electronic transport coefficients to be calculated.
| Type: | integerpair |
| XPath: | /input/properties/boltzequ/etCoeffComponents |
Element: raman
Compute first order Raman spectra.
| contains: | eigvec (optional) energywindow (required) |
| XPath: | /input/properties/raman |
This element allows for specification of the following attributes: broad, degree, displ, doequilibrium, elaser, elaserunit, getphonon, mode, molecule, ninter, nstate, nstep, temp, useforces, usesym, writefunc, xmax, xmin
Attribute: broad
Lorentzian broadening in cm$^{-1}$ for simulation of experimental spectra.
| Type: | fortrandouble |
| Default: | "10.0d0" |
| Use: | optional |
| XPath: | /input/properties/raman/@broad |
Attribute: degree
Degree of fitting polynomial for the potential. The default of $2$ results in a harmonic oscillator. For the dielectric function also a polynomial of degree degree is fitted, but only the first derivative used.
| Type: | integer |
| Default: | "2" |
| Use: | optional |
| XPath: | /input/properties/raman/@degree |
Attribute: displ
Step length for each displacement along normal coordinate, $|{\bf u}_i |$ in Bohr. For solids, a value of 0.01-0.02 times the number of atoms in the unit cell is often a good choice. In any case check the obtained potential and dielectric functions carefully.
| Type: | fortrandouble |
| Default: | "0.02d0" |
| Use: | optional |
| XPath: | /input/properties/raman/@displ |
Attribute: doequilibrium
Specifiy whether the true equilibirum geometry should be included in the frozen phonon calculations. On one hand the symmetry of the equilibrium might be higher and the properties slightly changed; on the other hand the same equilibrium structure is used for all active modes and thus some computer time can be saved. The default is false, which means that a close-to-equilibrium structure with the same symmetry as the mode is used. For every mode this is a slightly different structure.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/raman/@doequilibrium |
Attribute: elaser
Energy of the incident laser beam. Specify it in units of elaserunit
| Type: | fortrandouble |
| Default: | "0.0" |
| Use: | optional |
| XPath: | /input/properties/raman/@elaser |
Attribute: elaserunit
Units of elaser: electron volts, photon wave length in nm, reciprocal centimeters or Hartree.
| Type: | choose from: eV nm cm-1 Ha |
| Default: | "nm" |
| Use: | optional |
| XPath: | /input/properties/raman/@elaserunit |
Attribute: getphonon
Prior to the calculation of Raman intensities, the normal coordinates of the phonon modes have to be ready. Four choices are available: fromscratch triggers a supercell phonon calculation for the $\Gamma$-point (i.e. the supercell is just the unit cell), note that the relevant attributes given with the element phonons will be overwritten by suitable values; fromfile reads the dynamical matrix from DYN_*.OUT files produced in a previous phonon calculation; readinput enables you to input a phonon eigenvector manually; and symvec constructs symmetry vectors from the crystal symmetries and uses them instead of eigenvectors (this is not generally meaningful, as the symmetry vectors are obtained as linear combinations of eigenvectors in case several phonon modes which belong to the same irreducible representation occur, so check the output carefully). symveccheck solely produces the symmetry vectors and stops.
| Type: | choose from: fromscratch fromfile symvec symveccheck readinput |
| Default: | "fromscratch" |
| Use: | optional |
| XPath: | /input/properties/raman/@getphonon |
Attribute: mode
Optionally choose a phonon mode to compute ($4 \leq$mode$\leq 3N_{\mathrm{atm}}$). The default of 0 means compute spectra of all Raman active modes present.
| Type: | integer |
| Default: | "0" |
| Use: | optional |
| XPath: | /input/properties/raman/@mode |
Attribute: molecule
If true, an isolated molecule is assumed and some additional output created. The default of false means the calculation is done for the solid state limit.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/raman/@molecule |
Attribute: ninter
Number of intervals in numerical (FE) solution of the oscillator problem.
| Type: | integer |
| Default: | "500" |
| Use: | optional |
| XPath: | /input/properties/raman/@ninter |
Attribute: nstate
Number of vibrational states to solve for.
| Type: | integer |
| Default: | "5" |
| Use: | optional |
| XPath: | /input/properties/raman/@nstate |
Attribute: nstep
Create nstep distorted geometries to sample the potential and dielectric function. The distortion is done by displacing atoms along normal coordinate by $n*$displ with $-1/2$nstep$\le n\le 1/2$nstep.
| Type: | integer |
| Default: | "5" |
| Use: | optional |
| XPath: | /input/properties/raman/@nstep |
Attribute: temp
Temperature in K for which the Raman spectrum is computed. This affects the occupation of vibrational states.
| Type: | fortrandouble |
| Default: | "298.15" |
| Use: | optional |
| XPath: | /input/properties/raman/@temp |
Attribute: useforces
Request the use forces to fit the potential along normal coordinates (if set to true), otherwise the total energy will be used (if set to false).
| Type: | boolean |
| Default: | "true" |
| Use: | optional |
| XPath: | /input/properties/raman/@useforces |
Attribute: usesym
Flag wether to use symmetry to analyze the Raman activity of phonon modes prior to running through all computation steps.
| Type: | boolean |
| Default: | "true" |
| Use: | optional |
| XPath: | /input/properties/raman/@usesym |
Attribute: writefunc
If true output eigenfunctions of oscillator problem to files.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/raman/@writefunc |
Attribute: xmax
Upper boundary of the oscillator problem, give a distance along the normal coordinate, $|{\bf u}_i |$ in Bohr.
| Type: | fortrandouble |
| Default: | "3.0d0" |
| Use: | optional |
| XPath: | /input/properties/raman/@xmax |
Attribute: xmin
Lower boundary of the oscillator problem, give a distance along the normal coordinate, $|{\bf u}_i |$ in Bohr.
| Type: | fortrandouble |
| Default: | "-3.0d0" |
| Use: | optional |
| XPath: | /input/properties/raman/@xmin |
Element: eigvec
Input manually the eigenvector of a normal mode. Note: Not normalized eigenvectors are renormalized by exciting.
| Type: | no content |
| XPath: | /input/properties/raman/eigvec |
This element allows for specification of the following attributes: comp (required)
Attribute: comp
A component of the phonon eigenvector. The order of the given components must correspond to the order of the atoms given in structure, and consist of three times the element eigvec for each atom (for $x$, $y$ and $z$). Each time specify two floating point numbers, which are the real and imaginary part of the component.
| Type: | vect2d |
| Use: | required |
| XPath: | /input/properties/raman/eigvec/@comp |
Element: moke
| Type: | no content |
| XPath: | /input/properties/moke |
This element allows for specification of the following attributes: drude, intraband, scissor, swidth, tevout, wgrid, wmax
Attribute: drude
Parameters for the Drude term used for calculating the intraband contribution: First value determines the plasma frequency, second - the lifetime broadening.
| Type: | vect2d |
| Default: | "0.0d0 0.0d0" |
| Use: | optional |
| XPath: | /input/properties/moke/@drude |
Attribute: intraband
Use the intraband term in calculations if the dielectric matrix.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/moke/@intraband |
Attribute: scissor
Scissors operator.
| Type: | fortrandouble |
| Default: | "0.0d0" |
| Use: | optional |
| XPath: | /input/properties/moke/@scissor |
Attribute: swidth
Broadening factor.
| Type: | fortrandouble |
| Default: | "0.01d0" |
| Use: | optional |
| XPath: | /input/properties/moke/@swidth |
Attribute: tevout
"true" if energy outputs are in eV.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/moke/@tevout |
Attribute: wgrid
Number of grid points inside [0,wmax] interval.
| Type: | integer |
| Default: | "400" |
| Use: | optional |
| XPath: | /input/properties/moke/@wgrid |
Attribute: wmax
Upper energy limit for the Kerr angle calculation.
| Type: | fortrandouble |
| Default: | "0.30" |
| Use: | optional |
| XPath: | /input/properties/moke/@wmax |
Element: shg
| contains: | chicomp |
| XPath: | /input/properties/shg |
This element allows for specification of the following attributes: etol, scissor, swidth, tevout, wgrid, wmax
Attribute: etol
Tolerence factor (to avoid singularities).
| Type: | fortrandouble |
| Default: | "0.004d0" |
| Use: | optional |
| XPath: | /input/properties/shg/@etol |
Attribute: scissor
Scissors operator.
| Type: | fortrandouble |
| Default: | "0.0d0" |
| Use: | optional |
| XPath: | /input/properties/shg/@scissor |
Attribute: swidth
Broadening factor.
| Type: | fortrandouble |
| Default: | "0.01d0" |
| Use: | optional |
| XPath: | /input/properties/shg/@swidth |
Attribute: tevout
"true" if energy outputs are in eV.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/shg/@tevout |
Attribute: wgrid
Number of grid points inside [0,emax] interval.
| Type: | integer |
| Default: | "400" |
| Use: | optional |
| XPath: | /input/properties/shg/@wgrid |
Attribute: wmax
Upper energy limit for SHG calculations.
| Type: | fortrandouble |
| Default: | "0.3" |
| Use: | optional |
| XPath: | /input/properties/shg/@wmax |
Element: chicomp
The components of the second-order optical tensor Chi(-2w,w,w) to be calculated.
| Type: | integertriple |
| Default: | "1 2 3" |
| XPath: | /input/properties/shg/chicomp |
Element: wannier
When the wannier element is present, in addition Wannier functions are calculated.
| contains: | projection (optional) group (optional) |
| XPath: | /input/properties/wannier |
This element allows for specification of the following attributes: do, fermizero, input, mindist, printproj
Attribute: do
Specifies, whether Wannier functions are calculated from scratch, skipped, read in from file or maximally localized starting from a previous result from file.
| Type: | choose from: fromscratch fromfile maxfromfile skip |
| Default: | "fromscratch" |
| Use: | optional |
| XPath: | /input/properties/wannier/@do |
Attribute: fermizero
Set Fermi energy to zero.
| Type: | boolean |
| Default: | "true" |
| Use: | optional |
| XPath: | /input/properties/wannier/@fermizero |
Attribute: input
Specifies, which method was used for the input calculation.
| Type: | choose from: gs gw hybrid qsgw |
| Default: | "gs" |
| Use: | optional |
| XPath: | /properties/wannier/@input |
Attribute: mindist
Use minimal distances for interpolation. This is more accurate for coarse k-grids but also more costly.
| Type: | boolean |
| Default: | "true" |
| Use: | optional |
| XPath: | /input/properties/wannier/@mindist |
Attribute: printproj
If true the projection functions are written to WANNIER_PROJECTION.OUT.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/wannier/@printproj |
Element: projection
Various parameters on the local-orbital set for the projection.
| Type: | no content |
| XPath: | /input/properties/wannier/projection |
This element allows for specification of the following attributes: dordmax, epsld, nprojtot, nunocc
Attribute: dordmax
Energy derivative up to which local-orbitals are added.
| Type: | integer |
| Default: | "1" |
| Use: | optional |
| XPath: | /input/properties/wannier/projection/@dordmax |
Attribute: epsld
Tolerance for removing linear dependent local-orbitals.
| Type: | fortrandouble |
| Default: | "1.0d-3" |
| Use: | optional |
| XPath: | /input/properties/wannier/projection/@epsld |
Attribute: nprojtot
Total number of local-orbitals used for the projection
| Type: | integer |
| Default: | "0" |
| Use: | optional |
| XPath: | /input/properties/wannier/projection/@nprojtot |
Attribute: nunocc
Number of unoccupied states per atom for which local-orbitals are added.
| Type: | integer |
| Default: | "10" |
| Use: | optional |
| XPath: | /input/properties/wannier/projection/@nunocc |
Element: group
Defines a group of bands from which Wannier functions are calculated.
| contains: | projector (optional) |
| XPath: | /input/properties/wannier/group |
This element allows for specification of the following attributes: epsdis, epsmax, epsopf, epsproj, fst, innerwindow, lst, maxitdis, maxitmax, maxitopf, memlendis, memlenmax, memlenopf, method, minitdis, minitmax, minitopf, minstepdis, minstepmax, minstepopf, nproj, nwf, nwrite, optim, outerwindow, writeconv
Attribute: epsdis
Convergency cut-off (gradient) for disentanglement. The minimization is stopped when the norm of the gradient of the spread functional is smaller than the given value.
| Type: | fortrandouble |
| Default: | "1.0d-4" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@epsdis |
Attribute: epsmax
Convergency cut-off (gradient) for MLWFs. The minimization is stopped when the norm of the gradient of the spread functional is smaller than the given value.
| Type: | fortrandouble |
| Default: | "1.0d-6" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@epsmax |
Attribute: epsopf
Convergency cut-off (gradient) for OPFs. The minimization is stopped when the norm of the gradient of the spread functional is smaller than the given value.
| Type: | fortrandouble |
| Default: | "1.0d-2" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@epsopf |
Attribute: epsproj
Uncertainty for automated selection of projection functions. Has no effect when nproj or special projectors are specified.
| Type: | fortrandouble |
| Default: | "1.0d-2" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@epsproj |
Attribute: fst
Lowest state from which Wannier functions are constructed.
| Type: | integer |
| Default: | "1" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@fst |
Attribute: innerwindow
Inner energy-window for band-disentanglement.
| Type: | vect2d |
| Default: | "0.0d0 0.0d0" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@innerwindow |
Attribute: lst
Highest state from which Wannier functions are constructed.
| Type: | integer |
| Default: | "1" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@lst |
Attribute: maxitdis
Maximum number of interations for optimization of the subspace.
| Type: | integer |
| Default: | "2000" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@maxitdis |
Attribute: maxitmax
Maximum number of interations for optimization of the spread.
| Type: | integer |
| Default: | "2000" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@maxitmax |
Attribute: maxitopf
Maximum number of interations for calculation of OPFs.
| Type: | integer |
| Default: | "200" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@maxitopf |
Attribute: memlendis
L-BFGS memory depth for optimization of the subspace.
| Type: | integer |
| Default: | "12" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@memlendis |
Attribute: memlenmax
L-BFGS memory depth for optimization of the spread.
| Type: | integer |
| Default: | "12" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@memlenmax |
Attribute: memlenopf
L-BFGS memory depth for calculation of OPFs.
| Type: | integer |
| Default: | "12" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@memlenopf |
Attribute: method
Defines the method that is used for computing Wannier functions. The options are simple projection (pro), optimized projection functions (OPFs) (opf, Phys. Rev. B 92, 165134), maximal localization starting from simple projection (promax, Phys. Rev. B 56, 12847), maximal localization starting from OPFs (opfmax) and band-disentanglement with fixed subspace (disSMV, Phys. Rev. B 65, 035109) or with flexible subspace (disFull, Multiscale Model. Simul., 17(1), 167–191). The default is auto which automatically selects the best option for the specified energy/band range.
| Type: | choose from: auto pro opf promax opfmax disSMV disFull |
| Default: | "auto" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@method |
Attribute: minitdis
Minimum number of interations for optimization of the subspace.
| Type: | integer |
| Default: | "0" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@minitdis |
Attribute: minitmax
Minimum number of interations for optimization of the spread.
| Type: | integer |
| Default: | "0" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@minitmax |
Attribute: minitopf
Minimum number of interations for calculation of OPFs.
| Type: | integer |
| Default: | "0" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@minitopf |
Attribute: minstepdis
Minimum step length for optimization of the subspace.
| Type: | fortrandouble |
| Default: | "1.0d-2" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@minstepdis |
Attribute: minstepmax
Minimum step length for optimization of the spread.
| Type: | fortrandouble |
| Default: | "1.0d-2" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@minstepmax |
Attribute: minstepopf
Minimum step length for calculation of OPFs.
| Type: | fortrandouble |
| Default: | "1.0d-2" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@minstepopf |
Attribute: nproj
Number of local-orbitals used for the projection in this group
| Type: | integer |
| Default: | "0" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@nproj |
Attribute: nwf
Number of Wannier functions to be created from the given energy windows.
| Type: | integer |
| Default: | "0" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@nwf |
Attribute: nwrite
Number of iterations after which the transformation matrices are written to file.
| Type: | integer |
| Default: | "0" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@nwrite |
Attribute: optim
Defines the method that is used for the minimization of the spread functional. The options are limited memory BFGS algorithm (lbfgs) or conjugate gradient method (cg).
| Type: | choose from: lbfgs cg |
| Default: | "lbfgs" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@optim |
Attribute: outerwindow
Outer energy-window for band-disentanglement.
| Type: | vect2d |
| Default: | "0.0d0 0.0d0" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@outerwindow |
Attribute: writeconv
Write convergence behaviour to file.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/wannier/group/@writeconv |
Element: projector
Defines a local-orbital to be used as projection function.
| Type: | no content |
| XPath: | /input/properties/wannier/group/projector |
This element allows for specification of the following attributes: nr (required)
Attribute: nr
Number of the local-orbital.
| Type: | integer |
| Use: | required |
| XPath: | /input/properties/wannier/group/projector/@nr |
Element: wannierplot
Wannier function plot.
| contains: | plot1d (optional) plot2d (optional) plot3d (optional) |
| XPath: | /input/properties/wannierplot |
This element allows for specification of the following attributes: fst, lst
Attribute: fst
First Wannier function.
| Type: | integer |
| Default: | "0" |
| Use: | optional |
| XPath: | /input/properties/wannierplot/@fst |
Attribute: lst
Last Wannier function.
| Type: | integer |
| Default: | "0" |
| Use: | optional |
| XPath: | /input/properties/wannierplot/@lst |
Element: wanniergap
Finds VBM and CBM and determines gap using Wannier interpolation. Group velocity end effective mass tensor is evaluated at extremal points.
| contains: | pointband (optional) |
| XPath: | /input/properties/wanniergap |
This element allows for specification of the following attributes: auto, ngridkint
Attribute: auto
If true the VBM and CBM are determined automatically.
| Type: | boolean |
| Default: | "true" |
| Use: | optional |
| XPath: | /input/properties/wanniergap/@auto |
Attribute: ngridkint
Interpolation grid used for determination of initial point for extremal search.
| Type: | integertriple |
| Default: | "0 0 0" |
| Use: | optional |
| XPath: | /input/properties/wanniergap/@ngridkint |
Element: pointband
Defines a k-point and band pair for which velocity and effective mass is calculated.
| Type: | no content |
| XPath: | /input/properties/wanniergap/pointband |
This element allows for specification of the following attributes: band (required), vkl (required), extremal
Attribute: band
Number of the Band (numbered in the Wannier basis).
| Type: | integer |
| Use: | required |
| XPath: | /input/properties/wanniergap/pointband/@band |
Attribute: extremal
Specifies, whether the band is localy minimized/maximized.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/wanniergap/pointband/@extremal |
Attribute: vkl
The k-point in lattice coordinates.
| Type: | vect3d |
| Use: | required |
| XPath: | /input/properties/wanniergap/pointband/@vkl |
Element: ldos
Compute and visualize the local density of states (LDOS): the density of states projected to the element of the unit cell volume.
| Type: | no content |
| XPath: | /input/properties/ldos |
This element allows for specification of the following attributes: delta, grid, newint, ngrdos, nsmdos, nwdos, scissor, tol, winddos
Attribute: delta
| Type: | fortrandouble |
| Default: | "1.0d0" |
| Use: | optional |
| XPath: | /input/properties/ldos/@delta |
Attribute: grid
| Type: | integertriple |
| Default: | "10 10 10" |
| Use: | optional |
| XPath: | /input/properties/ldos/@grid |
Attribute: newint
If true, a new (partially analytical) routine for the BZ integration is used. It is more efficient for high values of ngrdos and give less noisy results.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/properties/ldos/@newint |
Attribute: ngrdos
Effective k-point mesh size to be used for Brillouin zone integration.
| Type: | integer |
| Default: | "100" |
| Use: | optional |
| XPath: | /input/properties/ldos/@ngrdos |
Attribute: nsmdos
Level of smoothing applied to DOS/optics output integer 0.
| Type: | integer |
| Default: | "0" |
| Use: | optional |
| XPath: | /input/properties/ldos/@nsmdos |
Attribute: nwdos
Number of frequency/energy points in the DOS
| Type: | integer |
| Default: | "100" |
| Use: | optional |
| XPath: | /input/properties/ldos/@nwdos |
Attribute: scissor
This is the scissors shift applied to states above the Fermi energy. Affects DOS, optics and band structure plots.
| Type: | fortrandouble |
| Default: | "0.0d0" |
| Use: | optional |
| Unit: | Hartree |
| XPath: | /input/properties/ldos/@scissor |
Attribute: tol
| Type: | fortrandouble |
| Default: | "1.0d-2" |
| Use: | optional |
| XPath: | /input/properties/ldos/@tol |
Attribute: winddos
| Type: | vect2d |
| Default: | "-0.5d0 0.5d0" |
| Use: | optional |
| Unit: | Hartree |
| XPath: | /input/properties/ldos/@winddos |
Element: polarization
Compute the macroscopic polarization using the Berry phase approach.
| Type: | no content |
| XPath: | /input/properties/polarization |
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.