Output

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.


Output
Section: Output
Type: flag
Default: no

Specifies what to print. The output files go into the static directory, except when running a time-dependent simulation, when the directory td.XXXXXXX is used. For linear-response run modes, the derivatives of many quantities can be printed, as listed in the options below; the files will be printed in the directory for the run mode. Indices in the filename are labelled as follows: sp = spin, 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:


OutputBandsGnuplotMode
Section: Output
Type: logical
Default: no

The band file will be written in Gnuplot-friendly format to bands-gp.dat (or band-gp-is.dat if spin-polarized).


OutputBandsGraceMode
Section: Output
Type: logical
Default: no

The band file will be written in Grace-friendly format to bands-grace.dat (or bands-grace-is.dat if spin-polarized).


OutputDuringSCF
Section: Output
Type: logical
Default: no

If this variable is set to yes, during a ground-state run, Octopus output will be written after every self-consistent iteration to a directory called scf.nnnn/ (with nnnn the iteration number).


OutputEvery
Section: Output
Type: integer
Default: 50

The output is saved when the iteration number is a multiple of the OutputEvery variable. For CalculationMode = gs or unocc, this variable controls writing of restart files. For td and opt_control, this variable also controls the writing of the output requested by the variable Output.


OutputHow
Section: Output
Type: flag

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


OutputMEMultipoles
Section: Output
Type: integer
Default: 1

This variable decides which multipole moments are printed out: e.g., if 1, then the program will print three files, ks_multipoles.x (x=1,2,3), containing respectively the (1,-1), (1,0) and (1,1) multipole matrix elements between Kohn-Sham states.


OutputMatrixElements
Section: Output
Type: flag
Default: no

Specifies what matrix elements to print. 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::BerkeleyGW

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

Even when wavefunctions, density, and XC potential could be real in reciprocal space, they will be output as complex.


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

Wavefunctions for bands up to this number will be output.


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

Highest band for which to write diagonal exchange-correlation matrix elements.


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

Lowest band for which to write diagonal exchange-correlation matrix elements.


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

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


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

Filename for the wavefunctions.