Output

BandStructureComputeProjections
Section: Output
Type: logical
Default: false

Determines if projections of wavefunctions on the atomic orbitals are computed or not for obtaining the orbital resolved band-structure.


CurrentThroughPlane
Section: Output
Type: block

The code can calculate current traversing a user-defined portion of a plane, as specified by this block. A small plain-text file current-flow will be written containing this information. Only available for 1D, 2D, or 3D. In the format below, origin is a point in the plane. u and v are the (dimensionless) vectors defining the plane; they will be normalized. spacing is the fineness of the mesh on the plane. Integers nu and mu are the length and width of the portion of the plane, in units of spacing. Thus, the grid points included in the plane are x_ij = origin + i*spacing*u + j*spacing*v, for nu <= i <= mu and nv <= j <= mv. Analogously, in the 2D case, the current flow is calculated through a line; in the 1D case, the current flow is calculated through a point. Note that the spacing can differ from the one used in the main calculation; an interpolation will be performed.

Example (3D):

%CurrentThroughPlane
   0.0 | 0.0 | 0.0 # origin
   0.0 | 1.0 | 0.0 # u
   0.0 | 0.0 | 1.0 # v
   0.2 # spacing
   0 | 50 # nu | mu
   -50 | 50 # nv | mv
%


Example (2D):

%CurrentThroughPlane
   0.0 | 0.0 # origin
   1.0 | 0.0 # u
   0.2 # spacing
   0 | 50 # nu | mu
%


Example (1D):

%CurrentThroughPlane
   0.0 # origin
%



DOSComputePDOS
Section: Output
Type: logical
Default: false

Determines if projected dos are computed or not.


DOSEnergyMax
Section: Output
Type: float

Upper bound for the energy mesh of the DOS. The default is the highest eigenvalue, plus a quarter of the total range of eigenvalues.


DOSEnergyMin
Section: Output
Type: float

Lower bound for the energy mesh of the DOS. The default is the lowest eigenvalue, minus a quarter of the total range of eigenvalues.


DOSEnergyPoints
Section: Output
Type: integer
Default: 500

Determines how many energy points Octopus should use for the DOS energy grid.


DOSGamma
Section: Output
Type: float
Default: 0.008 Ha

Determines the width of the Lorentzian which is used for the DOS sum.


ELFWithCurrentTerm
Section: Output
Type: logical
Default: true

The ELF, when calculated for complex wavefunctions, should contain a term dependent on the current. This term is properly calculated by default; however, for research purposes it may be useful not to add it. If this feature proves to be useless, this option should go away.


LocalMagneticMomentsSphereRadius
Section: Output
Type: float

The local magnetic moments are calculated by integrating the magnetization density in spheres centered around each atom. This variable controls the radius of the spheres. The default is half the minimum distance between two atoms in the input coordinates, or 100 a.u. if there is only one atom (for isolated systems).


MomentumTransfer
Section: Output
Type: block

Momentum-transfer vector \(\vec{q}\) to be used when calculating matrix elements \(\left< f \left| e^{i \vec{q} \cdot \vec{r}} \right| i \right>\). This enables the calculation of the dynamical structure factor, which is closely related to generalized oscillator strengths. If the vector is not given, but TPA output is requested (Output = TPA), only the oscillator strengths are written in the output file. For example, to use \(\vec{q}\) = (0.1, 0.2, 0.3), set

%MomentumTransfer
   0.1 | 0.2 | 0.3
%


Output
Section: Output
Type: flag
Default: none

Specifies what to print. The output files are written at the end of the run into the output directory for the relevant kind of run (e.g. static for CalculationMode = gs). Time-dependent simulations print only per iteration, including always the last. The frequency of output per iteration (available for CalculationMode = gs, unocc, td, and opt_control) is set by OutputInterval and the directory is set by OutputIterDir. For linear-response run modes, the derivatives of many quantities can be printed, as listed in the options below. Indices in the filename are labelled as follows: sp = spin (or spinor component), k = k-point, st = state/band. There is no tag for directions, given as a letter. The perturbation direction is always the last direction for linear-response quantities, and a following +/- indicates the sign of the frequency. Example: density + potential
Options:


OutputDuringSCF
Section: Output
Type: logical
Default: no

During gs and unocc runs, if this variable is set to yes, output will be written after every OutputInterval iterations.


OutputFormat
Section: Output
Type: flag
Default: 0

Describes the format of the output files (see Output). Example: axis_x + plane_x + dx
Options:


OutputInterval
Section: Output
Type: integer
Default: 50

The output requested by variable Output is written to the directory OutputIterDir when the iteration number is a multiple of the OutputInterval variable. Subdirectories are named Y.X, where Y is td, scf, or unocc, and X is the iteration number. To use the working directory, specify "." (Output of restart files is instead controlled by RestartWriteInterval.) Must be >= 0. If it is 0, then no output is written. For gs and unocc calculations, OutputDuringSCF must be set too for this output to be produced.


OutputIterDir
Section: Output
Type: string
Default: "output_iter"

The name of the directory where Octopus stores information such as the density, forces, etc. requested by variable Output in the format specified by OutputFormat. This information is written while iterating CalculationMode = gs, unocc, or td, according to OutputInterval, and has nothing to do with the restart information.


OutputLDA_U
Section: Output
Type: flag
Default: none

Specifies what to print, related to LDA+U. The output files are written at the end of the run into the output directory for the relevant kind of run (e.g. static for CalculationMode = gs). Time-dependent simulations print only per iteration, including always the last. The frequency of output per iteration (available for CalculationMode = gs, unocc, td, and opt_control) is set by OutputInterval and the directory is set by OutputIterDir/effectiveU. For linear-response run modes, the derivatives of many quantities can be printed, as listed in the options below. Indices in the filename are labelled as follows: sp = spin (or spinor component), k = k-point, st = state/band. There is no tag for directions, given as a letter. The perturbation direction is always the last direction for linear-response quantities, and a following +/- indicates the sign of the frequency. Example: occ_matrices + effectiveU
Options:


OutputMEMultipoles
Section: Output
Type: integer
Default: 1

This variable decides which multipole moments are printed out for OutputMatrixElements = ks_multipoles:

In 3D, if, for example, OutputMEMultipoles = 1, then the program will print three files, ks_me_multipoles.x (x=1,2,3), containing respectively the (1,-1), (1,0) and (1,1) multipole matrix elements between Kohn-Sham states.

In 2D, this variable is ignored: it will always print two files, ks_me_multipoles.i (i=1,2), containing the \(x\) and \(y\) dipole matrix elements.

In 1D, if, for example, OutputMEMultipoles = 2, the program will print two files, containing the \(x\) and \(x^2\) matrix elements between Kohn-Sham states.


OutputMatrixElements
Section: Output
Type: flag
Default: none

Specifies what matrix elements to print. Enabled only if Output includes matrix_elements. The output files go into the static directory, except when running a time-dependent simulation, when the directory td.XXXXXXX is used. Example: "momentum + ks_multipoles"
Options:


OutputWfsNumber
Section: Output
Type: string
Default: all states

Which wavefunctions to print, in list form: i.e., "1-5" to print the first five states, "2,3" to print the second and the third state, etc. If more states are specified than available, extra ones will be ignored.


Output_KPT
Section: Output
Type: flag
Default: none

Specifies what to print. The output files are written at the end of the run into the output directory for the relevant kind of run (e.g. static for CalculationMode = gs). Time-dependent simulations print only per iteration, including always the last. The frequency of output per iteration (available for CalculationMode = gs, unocc, td, and opt_control) is set by OutputInterval and the directory is set by OutputIterDir. For linear-response run modes, the derivatives of many quantities can be printed, as listed in the options below. Indices in the filename are labelled as follows: sp = spin (or spinor component), k = k-point, st = state/band. There is no tag for directions, given as a letter. The perturbation direction is always the last direction for linear-response quantities, and a following +/- indicates the sign of the frequency. Example: current_kpt
Options:


Output::BerkeleyGW

BerkeleyGW_CalcDipoleMtxels
Section: Output::BerkeleyGW
Type: logical
Default: false

Whether to calculate dipole matrix elements, to be written in vmtxel. This should be done when calculating WFN_fi for Bethe-Salpeter calculations with light polarization in a finite direction. In that case, a shifted grid WFNq_fi cannot be calculated, but we can instead use matrix elements of \(r\) in a more exact scheme. In absorption.inp, set read_vmtxel and use_momentum. Specify the number of conduction and valence bands you will use in BSE here with BerkeleyGW_VmtxelNumCondBands and BerkeleyGW_VmtxelNumValBands.


BerkeleyGW_CalcExchange
Section: Output::BerkeleyGW
Type: logical
Default: false

Whether to calculate exchange matrix elements, to be written in x.dat. These will be calculated anyway by BerkeleyGW Sigma, so this is useful mainly for comparison and testing.


BerkeleyGW_NumberBands
Section: Output::BerkeleyGW
Type: integer
Default: all states

Wavefunctions for bands up to this number will be output. Must be between <= number of states. If < 1, no wavefunction file will be output.


BerkeleyGW_VmtxelNumCondBands
Section: Output::BerkeleyGW
Type: integer
Default: 0

Number of conduction bands for which to calculate vmtxel, if you have set BerkeleyGW_CalcDipoleMtxels = yes. This should be equal to the number to be used in BSE.


BerkeleyGW_VmtxelNumValBands
Section: Output::BerkeleyGW
Type: integer
Default: 0

Number of valence bands for which to calculate vmtxel, if you have set BerkeleyGW_CalcDipoleMtxels = yes. This should be equal to the number to be used in BSE.


BerkeleyGW_VmtxelPolarization
Section: Output::BerkeleyGW
Type: block
Default: (1, 0, 0)

Polarization, i.e. direction vector, for which to calculate vmtxel, if you have set BerkeleyGW_CalcDipoleMtxels = yes. May not have any component in a periodic direction. The vector will be normalized.


BerkeleyGW_Vxc_diag_nmax
Section: Output::BerkeleyGW
Type: integer
Default: nst

Highest band for which to write diagonal exchange-correlation matrix elements. Must be between <= number of states. If < 1, diagonals will be skipped.


BerkeleyGW_Vxc_diag_nmin
Section: Output::BerkeleyGW
Type: integer
Default: 1

Lowest band for which to write diagonal exchange-correlation matrix elements. Must be <= number of states. If < 1, diagonals will be skipped.


BerkeleyGW_Vxc_offdiag_nmax
Section: Output::BerkeleyGW
Type: integer
Default: nst

Highest band for which to write off-diagonal exchange-correlation matrix elements. Must be <= number of states. If < 1, off-diagonals will be skipped.


BerkeleyGW_Vxc_offdiag_nmin
Section: Output::BerkeleyGW
Type: integer
Default: 1

Lowest band for which to write off-diagonal exchange-correlation matrix elements. Must be <= number of states. If < 1, off-diagonals will be skipped.


BerkeleyGW_WFN_filename
Section: Output::BerkeleyGW
Type: string
Default: WFN

Filename for the wavefunctions.