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) exccplot (optional) elfplot (optional) mvecfield (optional) xcmvecfield (optional) electricfield (optional) gradmvecfield (optional) fermisurfaceplot (optional) EFG (optional) mossbauer (optional) momentummatrix (optional) dielectric (optional) moke (optional) expiqr (optional) elnes (optional) eliashberg (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: | no content |
Default: | "0.0d0" |
Use: | optional |
Unit: | Hartree |
XPath: | /input/properties/bandstructure |
Element: STM
contains: | plot2d (optional) |
XPath: | /input/properties/STM |
Element: wfplot
Wavefunction plot.
contains: | kstlist (required) plot1d (optional) plot2d (optional) plot3d (optional) |
XPath: | /input/properties/wfplot |
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: lmirep, ngrdos, nsmdos, nwdos, scissor, sqados, winddos
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
Type: | no content |
Default: | "100" |
Use: | optional |
XPath: | /input/properties/dos |
Attribute: nsmdos
Type: | no content |
Default: | "0" |
Use: | optional |
XPath: | /input/properties/dos |
Attribute: nwdos
Type: | no content |
Default: | "500" |
Use: | optional |
XPath: | /input/properties/dos |
Attribute: scissor
Type: | no content |
Default: | "0.0d0" |
Use: | optional |
Unit: | Hartree |
XPath: | /input/properties/dos |
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: plotgradient
Attribute: plotgradient
Calculate and plot the module of the density gradient
Type: | boolean |
Default: | "false" |
Use: | optional |
XPath: | /input/properties/chargedensityplot/@plotgradient |
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.
Type: | no content |
XPath: | /input/properties/fermisurfaceplot |
This element allows for specification of the following attributes: nstfsp, separate
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 |
Attribute: separate
Type: | boolean |
Default: | "false" |
Use: | optional |
XPath: | /input/properties/fermisurfaceplot/@separate |
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: momentummatrix
Matrix elements of the momentum operator (legacy version, required by dielectric-element).
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: | no content |
Default: | "false" |
Use: | optional |
XPath: | /input/properties/momentummatrix |
Element: dielectric
Linear optical response (without local field effects, legacy version).
contains: | optcomp |
XPath: | /input/properties/dielectric |
This element allows for specification of the following attributes: intraband, scissor, usegdft
Attribute: intraband
The intraband attribute is "true" if the intraband term is to be added to the optical matrix (q=0)
Type: | no content |
Default: | "false" |
Use: | optional |
XPath: | /input/properties/dielectric |
Attribute: scissor
Type: | no content |
Default: | "0.0d0" |
Use: | optional |
Unit: | Hartree |
XPath: | /input/properties/dielectric |
Attribute: usegdft
apply generalised DFT correction of L. Fritsche and Y. M. Gu, Phys. Rev. B 48, 4250 (1993)
Type: | boolean |
Default: | "false" |
Use: | optional |
XPath: | /input/properties/dielectric/@usegdft |
Element: optcomp
The components of the first- or second-order optical tensor to be calculated.
Type: | integertriple |
Default: | "1 1 1" |
XPath: | /input/properties/dielectric/optcomp |
Element: moke
Type: | no content |
XPath: | /input/properties/moke |
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: vecql
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 |
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 |
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.