Run and Optimize Energy Windows¶
-
workchain
aiida_tbextraction.energy_windows.run_window.
RunWindow
This workchain runs the tight-binding extraction and analysis for a given energy window.
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.
- 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.
- reference_bands, BandsData, required – Bandstructure of the reference model.
- 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.
- wannier_bands, BandsData, required – Parsed band structure from the
*.eig
file, used to determine if the given energy window is valid. Note that this input is assumed to be consistent with the*.eig
file given in ‘wannier.{local,remote}_input_folder’. - window, List, required – Disentaglement energy windows used by Wannier90, given as a list
[dis_win_min, dis_froz_min, dis_froz_max, dis_win_max]
.
Outputs:
- cost_value, Float, required
Outline:
if(window_valid) calculate_model(Run the tight-binding calculation workflow.) evaluate_bands(Add the tight-binding model to the outputs and run the evaluation workflow.) finalize(Add the evaluation outputs.) if(window_invalid) abort_invalid(Abort when an invalid window is found. The 'cost_value' is set to a very large number. Infinity cannot be serialized into the AiiDA database.)
-
workchain
aiida_tbextraction.energy_windows.window_search.
WindowSearch
This workchain runs a series of possible energy windows and selects the best-matching tight-binding model.
Inputs:
- code_tbmodels, Code, required – Code that runs the TBmodels CLI.
- cost_tol, Float, optional – Tolerance in the ‘cost_value’ for the window optimization.
- initial_window, List, required – Initial value for the disentanglement energy windows, given as a list
[dis_win_min, dis_froz_min, dis_froz_max, dis_win_max]
. - 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.
- reference_bands, BandsData, required – Bandstructure of the reference model.
- 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
- 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.
- wannier_bands, BandsData, required – Parsed band structure from the
*.eig
file, used to determine if the given energy window is valid. Note that this input is assumed to be consistent with the*.eig
file given in ‘wannier.{local,remote}_input_folder’. - window_tol, Float, optional – Tolerance in energy windows for the window optimization.
Outputs:
- window, List, required
Outline:
create_optimization(Run the optimization workchain.) finalize(Add the optimization results to the outputs.)