PW

Description

Use the plugin to support inputs of Quantum Espresso pw.x executable.

Supported codes

  • tested from pw.x v5.0 onwards. Back compatibility is not guaranteed (although versions 4.3x might work most of the times).

Inputs

  • pseudo, class UpfData One pseudopotential file per atomic species.

    Alternatively, pseudo for every atomic species can be set with the use_pseudos_from_family method, if a family of pseudopotentials has been installed..

  • kpoints, class KpointsData Reciprocal space points on which to build the wavefunctions. Can either be a mesh or a list of points with/without weights

  • parameters, class ParameterData Input parameters of pw.x, as a nested dictionary, mapping the input of QE. Example:

    {"CONTROL":{"calculation":"scf"},
 "ELECTRONS":{"ecutwfc":"30","ecutrho":"100"},
}

    See the QE documentation for the full list of variables and their meaning. Note: some keywords don’t have to be specified or Calculation will enter the SUBMISSIONFAILED state, and are already taken care of by AiiDA (are related with the structure or with path to files):

    'CONTROL', 'pseudo_dir': pseudopotential directory
'CONTROL', 'outdir': scratch directory
'CONTROL', 'prefix': file prefix
'SYSTEM', 'ibrav': cell shape
'SYSTEM', 'celldm': cell dm
'SYSTEM', 'nat': number of atoms
'SYSTEM', 'ntyp': number of species
'SYSTEM', 'a': cell parameters
'SYSTEM', 'b': cell parameters
'SYSTEM', 'c': cell parameters
'SYSTEM', 'cosab': cell parameters
'SYSTEM', 'cosac': cell parameters
'SYSTEM', 'cosbc': cell parameters

  • structure, class StructureData

  • settings, class ParameterData (optional) An optional dictionary that activates non-default operations. Possible values are:

    • ‘FIXED_COORDS’: a list Nx3 booleans, with N the number of atoms. If True, the atomic position is fixed (in relaxations/md).
    • ‘GAMMA_ONLY’: boolean. If True and the kpoint mesh is gamma, activate a speed up of the calculation.
    • ‘NAMELISTS’: list of strings. Specify all the list of Namelists to be printed in the input file.
    • ‘PARENT_FOLDER_SYMLINK’: boolean # If True, create a symlnk to the scratch of the parent folder, otherwise the folder is copied (default: False)
    • ‘CMDLINE’: list of strings. parameters to be put after the executable and before the input file. Example: [“-npool”,”4”] will produce pw.x -npool 4 < aiida.in
    • ‘ADDITIONAL_RETRIEVE_LIST’: list of strings. Specify additional files to be retrieved. By default, the output file and the xml file are already retrieved.
    • ‘ALSO_BANDS’: boolean. If True, retrieves the band structure (default: False)

  • parent_folder, class RemoteData (optional) If specified, the scratch folder coming from a previous QE calculation is copied in the scratch of the new calculation.

Outputs

Note

The output_parameters has more parsed values in the EPFL version and output_bands is parsed only in the EPFL version.

There are several output nodes that can be created by the plugin, according to the calculation details. All output nodes can be accessed with the calculation.out method.

  • output_parameters ParameterData (accessed by calculation.res) Contains the scalar properties. Example: energy (in eV), total_force (modulus of the sum of forces in eV/Angstrom), warnings (possible error messages generated in the run).
  • output_array ArrayData Produced in case of calculations which do not change the structure, otherwise, an output_trajectory is produced. Contains vectorial properties, too big to be put in the dictionary. Example: forces (eV/Angstrom), stresses, ionic positions. Quantities are parsed at every step of the ionic-relaxation / molecular-dynamics run.
  • output_trajectory ArrayData Produced in case of calculations which change the structure, otherwise an output_array is produced. Contains vectorial properties, too big to be put in the dictionary. Example: forces (eV/Angstrom), stresses, ionic positions. Quantities are parsed at every step of the ionic-relaxation / molecular-dynamics run.
  • output_band (non spin polarized calculations)) or output_band1 + output_band2 (spin polarized calculations) BandsData Present only if parsing is activated with the `ALDO_BANDS` setting. Contains the list of electronic energies for every kpoint. If calculation is a molecular dynamics or a relaxation run, bands refer only to the last ionic configuration.
  • output_structure StructureData Present only if the calculation is moving the ions. Cell and ionic positions refer to the last configuration.
  • output_kpoints KpointsData Present only if the calculation changes the cell shape. Kpoints refer to the last structure.

Errors

Errors of the parsing are reported in the log of the calculation (accessible with the verdi calculation logshow command). Moreover, they are stored in the ParameterData under the key warnings, and are accessible with Calculation.res.warnings.