Output

Output

Section Output
Type block
Default none

Specifies what to print. Each output must be in a separate row. Optionally individual output formats and output intervals can be defined for each row or they can be read separately from OutputFormat and OutputInterval variables in the input file. 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 (minimal):

%Output
  density
  potential
%

Example (with OutputFormat):

%Output
  density | cube + axis_z
  potential | cube
%

Example (with OutputFormat, incomplete):

%Output
  density | cube + axis_z
  potential
%

Example (tagged):

%Output
  density | "output_format" | cube + axis_z | "output_interval" | 50
  potential | "output_format" | cube | "output_interval" | 20
%

Example (tagged, incomplete):

%Output
  density | "output_format" | cube + axis_z
  potential | "output_interval" | 20
%
Missing information for the incomplete blocks will be parsed form the out-of-block definitions. It is also possible to mix the order of columns in the tagged format. See OutputFormat, and OutputInterval.

Options:

• potential:
  Outputs Kohn-Sham potential, separated by parts. File names are v0 for the local part of the ionic potential, vc for the classical potential (if it exists), vh for the Hartree potential, vks for the local part of the Kohn-Sham potential, and vxc- for the exchange-correlation potentials. For vks and vxc, a suffix for spin is added in the spin-polarized case.
  
• density:
  Outputs density. The output file is called density-, or lr_density- in linear response.
  
• wfs:
  Outputs wavefunctions. Which wavefunctions are to be printed is specified by the variable OutputWfsNumber -- see below. The output file is called wf-, or lr_wf- in linear response.
  
• wfs_sqmod:
  Outputs modulus squared of the wavefunctions. The output file is called sqm-wf-. For linear response, the filename is sqm_lr_wf-.
  
• geometry:
  Outputs file containing the coordinates of the atoms treated within quantum mechanics. If OutputFormat = xyz, the file is called geometry.xyz; a file crystal.xyz is written with a supercell geometry if the system is periodic; if point charges were defined in the PDB file (see PDBCoordinates), they will be output in the file geometry_classical.xyz. If OutputFormat = xcrysden, a file called geometry.xsf is written.
  
• current:
  Outputs the total current density. The output file is called current-. For linear response, the filename is lr_current-.
  
• ELF:
  Outputs electron localization function (ELF). The output file is called elf-, or lr_elf- in linear response, in which case the associated function D is also written, as lr_elf_D-. Only in 2D and 3D.
  
• ELF_basins:
  Outputs basins of attraction of the ELF. The output file is called elf_rs_basins.info. Only in 2D and 3D.
  
• Bader:
  Outputs Laplacian of the density which shows lone pairs, bonded charge concentrations and regions subject to electrophilic or nucleophilic attack. See RF Bader, Atoms in Molecules: A Quantum Theory (Oxford Univ. Press, Oxford, 1990).
  
• el_pressure:
  Outputs electronic pressure. See Tao, Vignale, and Tokatly, Phys Rev Lett 100, 206405 (2008).
  
• matrix_elements:
  Outputs a series of matrix elements of the Kohn-Sham states. What is output can be controlled by the OutputMatrixElements variable.
  
• pol_density:
  Outputs dipole-moment density dipole_density-, or polarizability density alpha_density- in linear response. If ResponseMethod = finite_differences, the hyperpolarizability density beta_density- is also printed.
  
• mesh_r:
  Outputs values of the coordinates over the grid. Files will be called mesh_r- followed by the direction.
  
• kinetic_energy_density:
  Outputs kinetic-energy density, defined as:

  $\tau_\sigma(\vec{r}) = \sum_{i=1}^{N_\sigma} \left| \vec{\nabla} \phi_{i\sigma}(\vec{r}) \right|^2,. $

  The index $\sigma$ is the spin index for the spin-polarized case, or if you are using spinors. For spin-unpolarized calculations, you get the total kinetic-energy density. The previous expression assumes full or null occupations. If fractional occupation numbers, each term in the sum is weighted by the occupation. Also, if we are working with an infinite system, all k-points are summed up, with their corresponding weights. The files will be called tau-sp1 and tau-sp2, if the spin-resolved kinetic energy density is produced (runs in spin-polarized and spinors mode), or only tau if the run is in spin-unpolarized mode.
  

• dos:
  Outputs density of states. See DOSEnergyMax, DOSEnergyMin, DOSEnergyPoints, and DOSGamma.
  
• tpa:
  Outputs transition-potential approximation (TPA) matrix elements, using $\vec{q}$-vector specified by MomentumTransfer.
  
• forces:
  Outputs file forces.xsf containing structure and forces on the atoms as a vector associated with each atom, which can be visualized with XCrySDen.
  
• wfs_fourier:
  (Experimental) Outputs wavefunctions in Fourier space. This is only implemented for the ETSF file format output. The file will be called wfs-pw-etsf.nc.
  
• xc_density:
  Outputs the XC density, which is the charge density that generates the XC potential. (This is $-1/4\pi$ times the Laplacian of the XC potential). The files are called nxc.
  
• PES_wfs:
  Outputs the photoelectron wavefunctions. The file name is pes_wfs- plus the orbital number.
  
• PES_density:
  Outputs the photolectron density. Output file is pes_dens- plus spin species if spin-polarized calculation is performed.
  
• PES:
  Outputs the time-dependent photoelectron spectrum.
  
• BerkeleyGW:
  Output for a run with BerkeleyGW. See Output::BerkeleyGW for further specification.
  
• delta_perturbation:
  Outputs the "kick", or time-delta perturbation applied to compute optical response in real time.
  
• external_td_potential:
  Outputs the (scalar) time-dependent potential.
  
• mmb_wfs:
  Triggers the ModelMB wavefunctions to be output for each state.
  
• mmb_den:
  Triggers the ModelMB density matrix to be output for each state, and the particles specified by the DensitytoCalc block. Calculates, and outputs, the reduced density matrix. For the moment the trace is made over the second dimension, and the code is limited to 2D. The idea is to model N particles in 1D as an N-dimensional non-interacting problem, then to trace out N-1 coordinates.
  
• potential_gradient:
  Prints the gradient of the potential.
  
• energy_density:
  Outputs the total energy density to a file called energy_density.
  
• heat_current:
  Outputs the total heat current density. The output file is called heat_current-.
  
• photon_correlator:
  Outputs the electron-photon correlation function. The output file is called photon_correlator.
  
• J_flow:
  todo: document J_flow option!
  
• current_kpt:
  Outputs the current density resolved in momentum space. The output file is called current_kpt-.
  
• density_kpt:
  Outputs the electronic density resolved in momentum space.
  
• occ_matrices:
  Only for DFT+U calculations. Outputs the occupation matrices of DFT+U
  
• effectiveU:
  Only for DFT+U calculations. Outputs the value of the effectiveU for each atoms
  
• magnetization:
  Only for DFT+U calculations. Outputs file containing structure and magnetization of the localized subspace on the atoms as a vector associated with each atom, which can be visualized. For the moment, it only works if a +U is added on one type of orbital per atom.
  
• local_orbitals:
  Only for DFT+U calculations. Outputs the localized orbitals that form the correlated subspace
  
• kanamoriU:
  Only for DFT+U calculations. Outputs the Kanamori interaction parameters U, U`, and J. These parameters are not determined self-consistently, but are taken from the occupation matrices and Coulomb integrals comming from a standard +U calculation.
  
• xc_torque:
  Outputs the exchange-correlation torque. Only for the spinor case and in the 3D case.
  
• eigenval_kpt:
  Outputs the eigenvalues resolved in momentum space, with one file for each band.
  
• stress:
  Outputs the stress tensor and each of its contributing terms
  
• current_dia:
  Outputs the diamagnetic current density from a non-uniform vector potential. The output file is called current_dia-.
  
• jdos:
  Outputs the joint density of states. The same variables as for the regular DOS are used to control the energies and broadening.