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.
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_idx, List, optional – Indices of the orbitals which are sliced from the 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.
- kpoints, KpointsData, required – k-point mesh used in the NSCF calculation.
- local_input_folder, FolderData, optional – Get input files (.amn, .mmn, …) from a class 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
    
    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.
- 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 class RemoteData possibly stored in a remote computer.
- settings, Dict, optional – Additional settings to manage the Wannier90 calculation.

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.)