Input file documentation

Input file format

• The input file may contain commands in any order; commands will be automatically processed in an order that satisfies all dependencies
• Each command is a single line, but lines can be continued using '\'
• Whitespace is unimportant, except for separating words in each line
• Any text following '#' on an input line is treated as a comment
• 'include <file>' can be used to include commands from <file>
• Each instance of ${xxx} is replaced by environment variable 'xxx' (Variable substitution occurs before command/include processing)

See Index of commands for an alphabetical list of all available commands.

Commands allowed in jdftx input files

Electronic

Functional    add-U    elec-ex-corr    elec-ex-corr-compare    van-der-waals

Optimization    converge-empty-states    davidson-band-ratio    elec-eigen-algo    electronic-minimize    electronic-scf    fix-electron-density    fix-electron-potential    fix-occupied    inverseKohnSham-minimize    reorthogonalize-orbitals    subspace-rotation-factor

Parameters    basis    box-potential    elec-cutoff    elec-fermi-fillings    elec-initial-charge    elec-n-bands    electric-field    fftbox    kpoint    kpoint-folding    CommandSpinRestricted    spintype    target-mu    Vexternal

Ionic

Geometry    coords-type    ion    latt-scale    lattice

Optimization    core-overlap-check    ionic-minimize    latt-move-scale    lattice-minimize    wavefunction-drag

Species    chargeball    ion-species    setVDW    tau-core

Coulomb interactions

   coulomb-interaction    coulomb-truncation-embed    coulomb-truncation-ion-margin    exchange-regularization    rhoExternal

Fluid

Constitutents    fluid-anion    fluid-cation    fluid-mixing-functional    fluid-site-params    fluid-solvent

Optimization    fluid-gummel-loop    fluid-minimize

Parameters    fluid    fluid-dielectric-constant    fluid-ex-corr    fluid-vdwScale    ion-width    pcm-nonlinear-debug    pcm-params    pcm-variant

Initialization

   elec-initial-fillings    elec-initial-Haux    fluid-initial-state    initial-magnetic-moments    initial-oxidation-state    initial-state    lcao-params    wavefunction

Output

   charged-defect    charged-defect-correction    debug    density-of-states    dump    dump-Eresolved-density    dump-fermi-density    dump-interval    dump-name    dump-only    electron-scattering    forces-output-coords    polarizability    polarizability-kdiff    slab-epsilon    vibrations

Miscellaneous

   cache-projectors    custom-filling    eigen-shift    invertKohnSham    symmetries    symmetry-matrix

Additional commands in phonon input files

   phonon

Additional commands in wannier input files

   wannier    wannier-center    wannier-center-pinned    wannier-dump-name    wannier-initial-state    wannier-minimize