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)
• "set NAME VALUE" can be used to set an environment variable named NAME with value VALUE. This occurs before command/include processing, in the same pass as variable substitution. Therefore the order of "set xxx VALUE" and occurences of ${xxx} in the input file does matter

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

Commands allowed in jdftx input files

%Coulomb interactions

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

%Electronic

Functional    add-U    elec-ex-corr    elec-ex-corr-compare    exchange-block-size    exchange-outer-loop    exchange-parameters    van-der-waals

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

Parameters    basis    box-potential    elec-cutoff    elec-n-bands    elec-smearing    electric-field    fftbox    kpoint    kpoint-folding    kpoint-reduce-inversion    spintype    target-Bz    target-mu    Vexternal

%Fluid

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

Optimization    fluid-gummel-loop    fluid-minimize    fluid-solve-frequency    pcm-nonlinear-scf

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

%Initialization

   elec-initial-charge    elec-initial-eigenvals    elec-initial-fillings    elec-initial-magnetization    fluid-initial-state    initial-magnetic-moments    initial-oxidation-state    initial-state    lcao-params    wavefunction

%Ionic

Geometry    coords-type    ion    lattice    latt-scale

Optimization    barostat-velocity    core-overlap-check    ionic-dynamics    ionic-minimize    lattice-minimize    latt-move-scale    lj-override    thermostat-velocity    wavefunction-drag

Species    chargeball    ion-species    set-atomic-radius    setVDW    tau-core

%Miscellaneous

   cache-projectors    symmetries    symmetry-matrix    symmetry-threshold

%Output

   band-unfold    bgw-params    bulk-epsilon    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    potential-subtraction    slab-epsilon    vibrations

Additional commands in phonon input files

   phonon

Additional commands in wannier input files

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