First-Principles-derived Tight-Binding Models

workchainaiida_tbextraction.fp_tb.FirstPrinciplesTightBinding

Creates a tight-binding model by first running first-principles calculations to get a reference bandstructure and Wannier90 input, and then calculating the tight-binding model.

Inputs:

  • code_tbmodels, Code, required – Code that runs the TBmodels CLI.
  • fp_run, Namespace – Inputs passed to the fp_run_workflow
  • fp_run_workflow, Str, required – Workflow which executes the first-principles calculations
  • guess_windows, Bool, optional – Add disentanglement windows guessed from the wannier bands.
  • kpoints, KpointsData, required – k-points on which the bandstructure is evaluated.
  • kpoints_mesh, KpointsData, required – K-points mesh used when calculating the Wannier inputs.
  • 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.
  • model_evaluation, Namespace – Inputs that will be passed to the model_evaluation_workflow.
  • model_evaluation_workflow, Str, required – AiiDA workflow that will be used to evaluate the tight-binding model.
  • parse, Namespace – Parameters passed to the tbmodels parse workflow.
    Namespace Ports
    • calc, Namespace
      Namespace Ports
      • distance_ratio_threshold, Float, optional – Determines the minimum ratio between nearest and next-nearest atom when parsing with ‘nearest_atom’ mode.
      • 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
          • error_filename, str, optional, non_db
          • 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 is 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
          • 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.
          • result_filename, str, optional, non_db
          • scheduler_stderr, str, optional, non_db – Filename to which the content of stderr of the scheduler is written.
          • scheduler_stdout, str, optional, non_db – Filename to which the content of stdout of the scheduler is written.
          • submit_script_filename, str, optional, non_db – Filename to which the job submission script is written.
          • withmpi, bool, optional, non_db – Set the calculation to use mpi
        • store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
      • pos_kind, Str, optional – Determines how the orbital positions are parsed.
      • sparsity, Str, optional – Set the sparsity of the output model. Requires TBmodels version >=1.4.
    • clean_workdir, Bool, optional – If True, work directories of all called calculation jobs will be cleaned at the end of execution.
    • handler_overrides, Dict, optional – Mapping where keys are process handler names and the values are a boolean, where True will enable the corresponding handler and False will disable it. This overrides the default value set by the enabled keyword of the process_handler decorator with which the method is decorated.
    • max_iterations, Int, optional – Maximum number of iterations the work chain will restart the process to finish successfully.
    • 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, Namespace – Parameters passed to the tbmodels slice calculation.
    Namespace Ports
    • 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
        • error_filename, str, optional, non_db
        • 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 is 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
        • 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.
        • result_filename, str, optional, non_db
        • scheduler_stderr, str, optional, non_db – Filename to which the content of stderr of the scheduler is written.
        • scheduler_stdout, str, optional, non_db – Filename to which the content of stdout of the scheduler is written.
        • submit_script_filename, str, optional, non_db – Filename to which the job submission script is written.
        • withmpi, bool, optional, non_db – Set the calculation to use mpi
      • store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
    • sparsity, Str, optional – Set the sparsity of the output model. Requires TBmodels version >=1.4.
  • slice_reference_bands, List, optional – Indices for the reference bands which should be included in the model evaluation.
  • slice_tb_model, List, optional – Indices for slicing (re-ordering) the tight-binding model.
  • structure, StructureData, required – Structure of the material for which the tight-binding model should be calculated.
  • symmetries, SinglefileData, optional – File containing the symmetries in HDF5 format.
  • symmetrize, Namespace – Parameters passed to the tbmodels symmetrize calculation.
    Namespace Ports
    • 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
        • error_filename, str, optional, non_db
        • 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 is 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
        • 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.
        • result_filename, str, optional, non_db
        • scheduler_stderr, str, optional, non_db – Filename to which the content of stderr of the scheduler is written.
        • scheduler_stdout, str, optional, non_db – Filename to which the content of stdout of the scheduler is written.
        • submit_script_filename, str, optional, non_db – Filename to which the job submission script is written.
        • withmpi, bool, optional, non_db – Set the calculation to use mpi
      • store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
    • sparsity, Str, optional – Set the sparsity of the output model. Requires TBmodels version >=1.4.
  • wannier, Namespace
    Namespace Ports
    • code, Code, required – The Code to use for this job.
    • kpoint_path, Dict, optional – Description of the k-points 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.
    • 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
        • 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
        • 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 is written.
        • scheduler_stdout, str, optional, non_db – Filename to which the content of stdout of the scheduler is written.
        • submit_script_filename, str, optional, non_db – Filename to which the job submission script is written.
        • withmpi, bool, optional, non_db
      • store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
    • projections, (OrbitalData, Dict, List), optional – Starting projections for the Wannierisation procedure.
    • settings, Dict, optional – Additional settings to manage the Wannier90 calculation.
  • wannier_parameters, Dict, optional – Parameters of the Wannier calculation. This output needs to be set if the parameters are modified by the workchain in any way.
  • wannier_projections, (OrbitalData, List), optional – Projections used in the Wannier90 calculation, given either as OrbitalData, or a list of strings corresponding to the lines in the wannier90.win projections input block.

Outputs:

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

Outline:

fp_run(Runs the first-principles calculation workflow.)
run_tb(Runs the workflow which creates the tight-binding model.)
run_evaluate(Runs the model evaluation workflow.)
finalize(Add the outputs from the evaluation workflow.)