Calculate Tight-Binding Models

workchainaiida_tbextraction.calculate_tb.TightBindingCalculation

This workchain creates a tight-binding model from the Wannier90 input and a symmetry file.

Inputs:

  • code_tbmodels, Code, required – Code that runs the TBmodels CLI.
  • metadata, Namespace
    Namespace Ports
    • call_link_label, str, optional, non_db – The label to use for the CALL link if the process is called by another process.
    • description, str, optional, non_db – Description to set on the process node.
    • label, str, optional, non_db – Label to set on the process node.
    • store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
  • slice_idx, List, optional – Indices of the orbitals which are sliced (selected) from the tight-binding model. This can be used to either reduce the number of orbitals, or re-order the orbitals.
  • structure, StructureData, required – Structure of the material for which the tight-binding model should be calculated.
  • symmetries, SinglefileData, optional – File containing the symmetries which will be applied to the tight-binding model. The file must be in symmetry-representation HDF5 format.
  • wannier, Namespace
    Namespace Ports
    • code, Code, required – The Code to use for this job.
    • kpoint_path, Dict, optional – Description of the kpoints-path to be used for bands interpolation; it should contain two properties: a list ‘path’ of length-2 tuples with the labels of the endpoints of the path; and a dictionary ‘point_coords’ giving the scaled coordinates for each high-symmetry endpoint
    • kpoints, KpointsData, required – k-point mesh used in the NSCF calculation
    • local_input_folder, FolderData, optional – Get input files (.amn, .mmn, …) from a FolderData stored in the AiiDA repository
    • metadata, Namespace
      Namespace Ports
      • call_link_label, str, optional, non_db – The label to use for the CALL link if the process is called by another process.
      • computer, Computer, optional, non_db – When using a “local” code, set the computer on which the calculation should be run.
      • description, str, optional, non_db – Description to set on the process node.
      • dry_run, bool, optional, non_db – When set to True will prepare the calculation job for submission but not actually launch it.
      • label, str, optional, non_db – Label to set on the process node.
      • options, Namespace
        Namespace Ports
        • account, str, optional, non_db – Set the account to use in for the queue on the remote computer
        • append_text, str, optional, non_db – Set the calculation-specific append text, which is going to be appended in the scheduler-job script, just after the code execution
        • custom_scheduler_commands, str, optional, non_db – Set a (possibly multiline) string with the commands that the user wants to manually set for the scheduler. The difference of this option with respect to the prepend_text is the position in the scheduler submission file where such text is inserted: with this option, the string is inserted before any non-scheduler command
        • environment_variables, dict, optional, non_db – Set a dictionary of custom environment variables for this calculation
        • import_sys_environment, bool, optional, non_db – If set to true, the submission script will load the system environment variables
        • input_filename, str, optional, non_db – Filename to which the input for the code that is to be run will be written.
        • max_memory_kb, int, optional, non_db – Set the maximum memory (in KiloBytes) to be asked to the scheduler
        • max_wallclock_seconds, int, optional, non_db – Set the wallclock in seconds asked to the scheduler
        • mpirun_extra_params, (list, tuple), optional, non_db – Set the extra params to pass to the mpirun (or equivalent) command after the one provided in computer.mpirun_command. Example: mpirun -np 8 extra_params[0] extra_params[1] … exec.x
        • output_filename, str, optional, non_db – Filename to which the content of stdout of the code that is to be run will be written.
        • parser_name, (str), optional, non_db
        • prepend_text, str, optional, non_db – Set the calculation-specific prepend text, which is going to be prepended in the scheduler-job script, just before the code execution
        • priority, str, optional, non_db – Set the priority of the job to be queued
        • qos, str, optional, non_db – Set the quality of service to use in for the queue on the remote computer
        • queue_name, str, optional, non_db – Set the name of the queue on the remote computer
        • resources, dict, required, non_db – Set the dictionary of resources to be used by the scheduler plugin, like the number of nodes, cpus etc. This dictionary is scheduler-plugin dependent. Look at the documentation of the scheduler for more details.
        • scheduler_stderr, str, optional, non_db – Filename to which the content of stderr of the scheduler will be written.
        • scheduler_stdout, str, optional, non_db – Filename to which the content of stdout of the scheduler will be written.
        • seedname, (str), optional, non_db
        • withmpi, bool, optional, non_db
      • store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
    • parameters, Dict, required – Input parameters for the Wannier90 code
    • projections, (OrbitalData, Dict, List), optional – Starting projections for the Wannierisation procedure
    • remote_input_folder, RemoteData, optional – Get input files (.amn, .mmn, …) from a RemoteData possibly stored in a remote computer
    • settings, Dict, optional –

      Additional settings to manage the Wannier90 calculation.

      It can contain the following keys:

      General options:

      • random_projections: Enables using random projections if

        or not enough projections are defined.

      • postproc_setup: Use Wannier90 in ‘postproc_setup’ mode.

        This affects which input and output files are expected.

      File handling options:

      • additional_remote_symlink_list: List of custom files to

        link on the remote.

      • additional_remote_copy_list: List of custom files to

        copy from a source on the remote.

      • additional_local_copy_list: List of custom files to copy

        from a local source.

      • additional_retrieve_list: List of additional filenames

        to be retrieved.

      • exclude_retrieve_list: List of filename patterns to

        exclude from retrieving. Does not affect files listed in additional_retrieve_list.

Outputs:

  • tb_model, SinglefileData, required – The calculated tight-binding model, in TBmodels HDF5 format.

Outline:

run_wannier(Run the Wannier90 calculation.)
parse(Runs the calculation to parse the Wannier90 output.)
if(has_slice)
    slice(Runs the calculation that slices (re-orders) the orbitals.)
if(has_symmetries)
    symmetrize(Runs the symmetrization calculation.)
finalize(Adds the final tight-binding model to the output.)