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: 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)
raman (optional)
moke (optional)
shg (optional)
XPath: /input/properties

Element: bandstructure

If present a banstructure is calculated.

contains: plot1d
XPath: /input/properties/bandstructure

This element allows for specification of the following attributes: character, scissor

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: scissor

Value to shift bandgap.

Type: fortrandouble
Default: "0.0d0"
Use: optional
Unit: Hartree
XPath: /input/properties/bandstructure/@scissor

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: jdos, lmirep, ngrdos, nsmdos, nwdos, scissor, sqados, winddos

Attribute: jdos

Type: boolean
Default: "false"
Use: optional
XPath: /input/properties/dos/@jdos


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: 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: 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

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/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: 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: 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

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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