Properties

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

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: "none"
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.

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