Run First-Principles Calculations

Complete First-Principles Calculations

workchainaiida_tbextraction.fp_run.FirstPrinciplesRunBase

Base class for first-principles runs, calculation the reference bandstructure and Wannier90 inputs.

Inputs:

  • 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.
  • structure, StructureData, required – Structure of the material.
  • 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:

  • bands, BandsData, required – The reference bandstructure.
  • wannier_bands, BandsData, required – Bands parsed from the .eig file.
  • wannier_input_folder, FolderData, required – Folder containing the .mmn, .amn and .eig input files.
  • wannier_parameters, Dict, required – Parameters for the Wannier90 calculation.
  • wannier_projections, List, optional
  • wannier_settings, Dict, optional

workchainaiida_tbextraction.fp_run.QuantumEspressoFirstPrinciplesRun

Calculate Wannier90 inputs and reference bands with Quantum Espresso. Workflow for calculating the inputs needed for the tight-binding calculation and evaluation with Quantum Espresso. The workflow first performs an SCF step, and then passes uses the remote folder from that calculation as input for a bands calculation, and an NSCF + Wannier90 pre-processing + PW2WANNIER90 calculation for the Wannier90 inputs.

Inputs:

  • bands, Namespace – Inputs passed to the workflow generating the reference band structure.
    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.
      • 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.
    • pw, Namespace
      Namespace Ports
      • code, Code, required – The Code to use for this job.
      • hubbard_file, SinglefileData, optional – SinglefileData node containing the output Hubbard parameters from a HpCalculation
      • 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 will be written.
          • scheduler_stdout, str, optional, non_db – Filename to which the content of stdout of the scheduler will be 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 – The input parameters that are to be used to construct the input file.
      • parent_folder, RemoteData, optional – An optional working directory of a previously completed calculation to restart from.
      • pseudos, Namespace – A mapping of UpfData nodes onto the kind name to which they should apply.
      • settings, Dict, optional – Optional parameters to affect the way the calculation job and the parsing are performed.
      • vdw_table, SinglefileData, optional – Optional van der Waals table contained in a SinglefileData.
  • kpoints, KpointsData, required – kpoint mesh or kpoint path
  • 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.
  • scf, Namespace
    Namespace Ports
    • code, Code, required – The Code to use for this job.
    • hubbard_file, SinglefileData, optional – SinglefileData node containing the output Hubbard parameters from a HpCalculation
    • 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 will be written.
        • scheduler_stdout, str, optional, non_db – Filename to which the content of stdout of the scheduler will be 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 – The input parameters that are to be used to construct the input file.
    • parent_folder, RemoteData, optional – An optional working directory of a previously completed calculation to restart from.
    • pseudos, Namespace – A mapping of UpfData nodes onto the kind name to which they should apply.
    • settings, Dict, optional – Optional parameters to affect the way the calculation job and the parsing are performed.
    • vdw_table, SinglefileData, optional – Optional van der Waals table contained in a SinglefileData.
  • structure, StructureData, required – The input structure.
  • to_wannier, Namespace – Inputs passed to the workflow generating the Wannier90 inputs.
    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.
      • 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.
    • nscf, Namespace
      Namespace Ports
      • code, Code, required – The Code to use for this job.
      • hubbard_file, SinglefileData, optional – SinglefileData node containing the output Hubbard parameters from a HpCalculation
      • 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 will be written.
          • scheduler_stdout, str, optional, non_db – Filename to which the content of stdout of the scheduler will be 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 – The input parameters that are to be used to construct the input file.
      • parent_folder, RemoteData, optional – An optional working directory of a previously completed calculation to restart from.
      • pseudos, Namespace – A mapping of UpfData nodes onto the kind name to which they should apply.
      • settings, Dict, optional – Optional parameters to affect the way the calculation job and the parsing are performed.
      • vdw_table, SinglefileData, optional – Optional van der Waals table contained in a SinglefileData.
    • pw2wannier, Namespace
      Namespace Ports
      • code, Code, required – The Code to use for this job.
      • 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 will be written.
          • scheduler_stdout, str, optional, non_db – Filename to which the content of stdout of the scheduler will be 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, optional – Use a node that specifies the input parameters for the namelists
      • settings, Dict, optional – Use an additional node for special settings
    • 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
      • 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.
      • 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.

  • 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:

  • bands, BandsData, required – The reference bandstructure.
  • wannier_bands, BandsData, required – Bands parsed from the .eig file.
  • wannier_input_folder, FolderData, required – Folder containing the .mmn, .amn and .eig input files.
  • wannier_parameters, Dict, required – Parameters for the Wannier90 calculation.
  • wannier_projections, List, optional
  • wannier_settings, Dict, optional

Outline:

run_scf(Run the SCF calculation step.)
run_bands_and_wannier(Run the reference bands and wannier input workflows.)
finalize(Add outputs of the bandstructure and wannier input calculations.)

Reference Bands Workflows

workchainaiida_tbextraction.fp_run.reference_bands.ReferenceBandsBase

The base class for WorkChains which can be used to calculate the reference bandstructure. It defines the inputs required by these WorkChains.

Inputs:

  • kpoints, KpointsData, required – k-points on which the bandstructure is evaluated.
  • 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.
  • structure, StructureData, required – Structure of the material.

Outputs:

  • bands, BandsData, required – The reference bandstructure.

workchainaiida_tbextraction.fp_run.reference_bands.QuantumEspressoReferenceBands

The WorkChain to calculate reference bands with Quantum ESPRESSO.

Inputs:

  • kpoints, KpointsData, required – kpoint mesh or kpoint path
  • 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.
  • pw, Namespace
    Namespace Ports
    • code, Code, required – The Code to use for this job.
    • hubbard_file, SinglefileData, optional – SinglefileData node containing the output Hubbard parameters from a HpCalculation
    • 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 will be written.
        • scheduler_stdout, str, optional, non_db – Filename to which the content of stdout of the scheduler will be 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 – The input parameters that are to be used to construct the input file.
    • parent_folder, RemoteData, optional – An optional working directory of a previously completed calculation to restart from.
    • pseudos, Namespace – A mapping of UpfData nodes onto the kind name to which they should apply.
    • settings, Dict, optional – Optional parameters to affect the way the calculation job and the parsing are performed.
    • vdw_table, SinglefileData, optional – Optional van der Waals table contained in a SinglefileData.
  • structure, StructureData, required – The input structure.

Outputs:

  • bands, BandsData, required – The reference bandstructure.

Outline:

run_calc(Run the QE calculation.)
get_bands(Get the bands from the  Quantum ESPRESSO calculation.)

Wannier90 Input Workflows

workchainaiida_tbextraction.fp_run.wannier_input.WannierInputBase

The base class for WorkChains which can be used to calculate the Wannier90 input files. It defines the inputs required by these WorkChains.

Inputs:

  • 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.
  • structure, StructureData, required – Structure of the material.
  • 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:

  • wannier_bands, BandsData, required – Bands parsed from the .eig file.
  • wannier_input_folder, FolderData, required – Folder containing the .mmn, .amn and .eig input files.
  • wannier_parameters, Dict, required – Parameters for the Wannier90 calculation.
  • wannier_projections, List, optional
  • wannier_settings, Dict, optional

workchainaiida_tbextraction.fp_run.wannier_input.QuantumEspressoWannierInput

Calculates the Wannier90 input files using Quantum ESPRESSO / pw2wannier90.

Inputs:

  • 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.
  • nscf, Namespace
    Namespace Ports
    • code, Code, required – The Code to use for this job.
    • hubbard_file, SinglefileData, optional – SinglefileData node containing the output Hubbard parameters from a HpCalculation
    • 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 will be written.
        • scheduler_stdout, str, optional, non_db – Filename to which the content of stdout of the scheduler will be 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 – The input parameters that are to be used to construct the input file.
    • parent_folder, RemoteData, optional – An optional working directory of a previously completed calculation to restart from.
    • pseudos, Namespace – A mapping of UpfData nodes onto the kind name to which they should apply.
    • settings, Dict, optional – Optional parameters to affect the way the calculation job and the parsing are performed.
    • vdw_table, SinglefileData, optional – Optional van der Waals table contained in a SinglefileData.
  • pw2wannier, Namespace
    Namespace Ports
    • code, Code, required – The Code to use for this job.
    • 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 will be written.
        • scheduler_stdout, str, optional, non_db – Filename to which the content of stdout of the scheduler will be 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, optional – Use a node that specifies the input parameters for the namelists
    • settings, Dict, optional – Use an additional node for special settings
  • structure, StructureData, required – The input structure.
  • 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
    • 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.
    • 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.

  • 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:

  • wannier_bands, BandsData, required – Bands parsed from the .eig file.
  • wannier_input_folder, FolderData, required – Folder containing the .mmn, .amn and .eig input files.
  • wannier_parameters, Dict, required – Parameters for the Wannier90 calculation.
  • wannier_projections, List, optional
  • wannier_settings, Dict, optional

Outline:

run_nscf(Run the NSCF and wannier90 -pp calculation.)
run_wannier90_preproc(Run Wannier90 with the -pp option to create the nnkp file.)
run_pw2wannier90(Run the pw2wannier90 calculation.)
get_result(Get the pw2wannier90 result and create the necessary outputs.)