JDFTx  1.7.0
dump

Syntax:

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

Description:

<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.

Properties:

Requires:     (None)

Forbids:     (None)

Allow multiple:    yes

Default: 

dump End State

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