dump

dump <freq> <var> <var> ...

<freq> is one of:

- Electronic: Dump specified vars every (few) electronic step(s)
- End : Dump specified vars at the end of the calculation
- Fluid : Dump specified vars every (few) fluid step(s)
- Gummel : Dump specified vars every (few) fluid+electron minimize of the gummel loop
- Init : Dump specified vars from CoreDensity|Gvectors|IonicPositions|Kpoints|Lattice|None|Symmetries|Vlocps after initialization (even in dry run)
- Ionic : Dump specified vars every (few) ionic / lattice step(s)

and each <var> is one of:

- BandEigs : Band Eigenvalues
- BandProjections : Projections of each band state against each atomic orbital
- BandUnfold : Unfold band structure from supercell to unit cell (see command band-unfold)
- Berry : Berry curvature i <dC/dk| X |dC/dk>, only allowed at End (see command Cprime-params)
- BGW : G-space wavefunctions, density and potential for Berkeley GW (requires HDF5 support)
- BoundCharge : Bound charge in the fluid
- BulkEpsilon : Dielectric constant of a periodic solid (see command bulk-epsilon)
- ChargedDefect : Calculate energy correction for charged defect (see command charged-defect)
- CoreDensity : Total core electron density (from partial core corrections)
- Dfluid : Electrostatic potential due to fluid alone
- Dipole : Dipole moment of explicit charges (ionic and electronic)
- Dn : First order change in electronic density
- DOS : Density of States (see command density-of-states)
- Dtot : Total electrostatic potential
- Dvac : Electrostatic potential due to explicit system alone
- DVext : External perturbation
- DVscloc : First order change in local self-consistent potential
- DWfns : Perturbation Wavefunctions
- Ecomponents : Components of the energy
- EigStats : Band eigenvalue statistics: HOMO, LUMO, min, max and Fermi level
- ElecDensity : Electronic densities (n or nup,ndn)
- ElecDensityAccum : Electronic densities (n or nup,ndn) accumulated over MD trajectory
- EresolvedDensity : Electron density from bands within specified energy ranges
- ExcCompare : Energies for other exchange-correlation functionals (see command elec-ex-corr-compare)
- Excitations : Dumps dipole moments and transition strength (electric-dipole) of excitations
- FCI : Output Coulomb matrix elements in FCIDUMP format
- FermiDensity : Electron density from fermi-derivative at specified energy
- FermiVelocity : Fermi velocity, density of states at Fermi level and related quantities
- Fillings : Fillings
- FluidDebug : Fluid specific debug output if any
- FluidDensity : Fluid densities (NO,NH,nWater for explicit fluids, cavity function for PCMs)
- Forces : Forces on the ions in the coordinate system selected by command forces-output-coords
- Gvectors : List of G vectors in reciprocal lattice basis, for each k-point
- IonicDensity : Nuclear charge density (with gaussians)
- IonicPositions : Ionic positions in the same format (and coordinate system) as the input file
- KEdensity : Kinetic energy density of the valence electrons
- Kpoints : List of reduced k-points in calculation, and mapping to the unreduced k-point mesh
- L : Angular momentum matrix elements, only allowed at End (see command Cprime-params)
- Lattice : Lattice vectors in the same format as the input file
- Momenta : Momentum matrix elements in a binary file (indices outer to inner: state, cartesian direction, band1, band2)
- None : Dump nothing
- Ocean : Wave functions for Ocean code
- OrbitalDep : Custom output from orbital-dependent functionals (eg. quasi-particle energies, discontinuity potential)
- Q : Quadrupole r*p matrix elements, only allowed at End (see command Cprime-params)
- QMC : Blip'd orbitals and potential for CASINO [27]
- R : Position operator matrix elements, only allowed at End (see command Cprime-params)
- RealSpaceWfns : Real-space wavefunctions (one column per file)
- RhoAtom : Atomic-orbital projected density matrices (only for species with +U enabled)
- SelfInteractionCorrection: Calculates Perdew-Zunger self-interaction corrected Kohn-Sham eigenvalues
- SlabEpsilon : Local dielectric function of a slab (see command slab-epsilon)
- SolvationRadii : Effective solvation radii based on fluid bound charge distribution
- Spin : Spin matrix elements from non-collinear calculations in a binary file (indices outer to inner: state, cartesian direction, band1, band2)
- State : All variables needed to restart calculation: wavefunction and fluid state/fillings if any
- Stress : Dumps dE/dR_ij where R_ij is the i'th component of the j'th lattice vector
- Symmetries : List of symmetry matrices (in covariant lattice coordinates)
- Vcavity : Fluid cavitation potential on the electron density that determines the cavity
- Velocities : Diagonal momentum/velocity matrix elements in a binary file (indices outer to inner: state, band, cartesian direction)
- VfluidTot : Total contribution of fluid to the electron potential
- Vlocps : Local part of pseudopotentials
- Vscloc : Self-consistent potential
- XCanalysis : Debug VW KE density, single-particle-ness and spin-polarzied Hartree potential

List of dumped variables from multiple instances will be accumulated for each <freq>. Use command dump-interval to dump at regular intervals instead of every iteration.

**Requires:** (None)

**Forbids:** (None)

**Allow multiple:** yes

**Default:**

dump End State

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