Reusable structure.

One atomic position.

• speciesvalue · str

  Label of a declared atomic species.

• xvalue · float64

  First coordinate in the selected position units.

• yvalue · float64

  Second coordinate in the selected position units.

• zvalue · float64

  Third coordinate in the selected position units.

One point in a band-path segment.

• xvalue · float64

  First coordinate of this band-path point in the selected K_POINTS mode.

• yvalue · float64

  Second coordinate of this band-path point in the selected K_POINTS mode.

• zvalue · float64

  Third coordinate of this band-path point in the selected K_POINTS mode.

• segment_pointsvalue · int32

  Number of points in the segment starting here.

  Condition: {.} > 0

One cell vector in the selected cell units.

• xvalue · float64

  First Cartesian component of this CELL_PARAMETERS vector in the selected cell units.

• yvalue · float64

  Second Cartesian component of this CELL_PARAMETERS vector in the selected cell units.

• zvalue · float64

  Third Cartesian component of this CELL_PARAMETERS vector in the selected cell units.

PWscf calculation and output paths.

• calculationvalue · str

  Type of PWscf calculation. The adapter renders the scf, nscf, and bands modes present in the pinned inputs.

  Options: scf, nscf, bands, relax, vc-relax
• pseudo_dirvalue · str

  Directory containing files named by ATOMIC_SPECIES.

• outdirvalue · str

  Directory for QE temporary data.

• disk_iovalue · str

  Temporary-data I/O policy.

• tprnforvalue · bool

  Calculate and print atomic forces.

• tstressvalue · bool

  Calculate the stress tensor.

• conv_thrvalue · float64 · AU_0.5*E_h

  Self-consistency convergence energy threshold, in QE's native Ry convention.

  Condition: {.} > 0 AU_0.5*E_h

• diago_david_ndimvalue · int32

  Davidson subspace dimension.

  Condition: {.} > 0

• diago_thr_initvalue · float64 · AU_0.5*E_h

  Initial diagonalization energy threshold, in QE's native Ry convention.

  Condition: {.} > 0 AU_0.5*E_h

• diagonalizationvalue · str

  Diagonalization algorithm.

• mixing_betavalue · float64

  Charge mixing factor.

  Condition: {.} > 0

• mixing_modevalue · str

  Charge mixing method.

• mixing_ndimvalue · int32

  Number of iterations retained for charge mixing.

  Condition: {.} > 0

One explicit k-point and its weight.

• xvalue · float64

  First reciprocal-coordinate component.

• yvalue · float64

  Second reciprocal-coordinate component.

• zvalue · float64

  Third reciprocal-coordinate component.

• weightvalue · float64

  Weight of this k-point.

  Condition: {.} >= 0

• bandsvalue · float64

  Band occupation numbers in the order expected by OCCUPATIONS.

Brillouin-zone sampling for PWscf.

• modevalue · str

  K_POINTS coordinate and generation mode.

  Options: tpiba, crystal, tpiba_b, gamma, automatic

• grid_xvalue · int32

  Number of k-point grid divisions along the first reciprocal-lattice direction.

  Condition: {.} > 0
• grid_yvalue · int32

  Number of k-point grid divisions along the second reciprocal-lattice direction.

  Condition: {.} > 0
• grid_zvalue · int32

  Number of k-point grid divisions along the third reciprocal-lattice direction.

  Condition: {.} > 0
• shift_xvalue · int32

  First-direction k-point grid offset: 0 for none, 1 for half a grid step.

  Options: 0, 1
• shift_yvalue · int32

  Second-direction k-point grid offset: 0 for none, 1 for half a grid step.

  Options: 0, 1
• shift_zvalue · int32

  Third-direction k-point grid offset: 0 for none, 1 for half a grid step.

  Options: 0, 1

• path_pointslist
  Uses qe_band_path_point

• pointslist
  Uses qe_kpoint

One species on the ATOMIC_SPECIES card.

• symbolvalue · str

  Species label used by atom records.

• massvalue · float64 · u

  Atomic mass in atomic mass units.

  Condition: {.} > 0 u
• pseudo_filevalue · str

  Pseudopotential filename relative to CONTROL.pseudo_dir.

PWscf atom species and positions.

• position_unitsvalue · str

  Coordinate mode for ATOMIC_POSITIONS. The adapter renders the modes present in the pinned inputs.

  Options: alat, bohr, angstrom, crystal
• specieslist
  Uses qe_species
• atomslist
  Uses qe_atom

• cell_unitsvalue · str

  Unit mode for CELL_PARAMETERS.

  Options: bohr, angstrom, alat
• cell_vectorslist
  Uses qe_cell_vector

PWscf lattice and plane-wave settings.

• ibravvalue · int32

  Bravais lattice index. The adapter renders the 0, 1, and 2 values present in the pinned inputs.

• natvalue · int32

  Number of atom records in ATOMIC_POSITIONS.

  Condition: {.} > 0
• ntypvalue · int32

  Number of species records in ATOMIC_SPECIES.

  Condition: {.} > 0
• ecutwfcvalue · float64 · AU_0.5*E_h

  Wavefunction kinetic-energy cutoff. QE expresses this energy in Ry; the DIPL unit is half a Hartree (1 Ry).

  Condition: {.} > 0 AU_0.5*E_h

• celldm_1value · float64 · AU_{a_0}

  Lattice parameter celldm(1), in Bohr radii.

  Condition: {.} > 0 AU_{a_0}

• force_symmorphicvalue · bool

  Restrict symmetry to symmorphic operations.

• input_dftvalue · str

  Exchange-correlation functional selection.

• nbndvalue · int32

  Number of electronic bands.

  Condition: {.} > 0

• occupationsvalue · str

  Occupation mode; from_input requires the OCCUPATIONS card.

• use_all_fracvalue · bool

  Use all fractional translations in symmetry operations.

• vdw_corrvalue · str

  Dispersion correction.