Optimize First-Principles-derived Tight-Binding Models¶
-
workchain
aiida_tbextraction.optimize_fp_tb.
OptimizeFirstPrinciplesTightBinding
Creates a tight-binding model by first running first-principles calculations to get a reference bandstructure and Wannier90 input, and then optimizing the energy window to get an optimized symmetric 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.
- fp_run, Namespace – Inputs passed to the
fp_run_workflow
- fp_run_workflow, Str, required – Workflow which executes the first-principles calculations
- initial_window, List, optional – Initial value for the disentanglement energy windows, given as a list
[dis_win_min, dis_froz_min, dis_froz_max, dis_win_max]
. - 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.
- calc, Namespace
- 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.
- metadata, Namespace
- 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.
- metadata, Namespace
- 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 dictionarypoint_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 thewannier90.win
projections input block. - window_tol, Float, optional – Tolerance in energy windows for the window optimization.
Outputs:
- window, List, required
Outline:
fp_run(Runs the first-principles calculation workflow.) run_window_search(Runs the workflow which creates the optimized tight-binding model.) finalize(Add the outputs of the window_search sub-workflow.)
-
workchain
aiida_tbextraction.optimize_strained_fp_tb.
OptimizeStrainedFirstPrinciplesTightBinding
Workflow to optimize a DFT-based tight-binding model for different strain values.
Inputs:
- code_tbmodels, Code, required – Code that runs the TBmodels CLI.
- cost_tol, Float, optional – Tolerance in the ‘cost_value’ for the window optimization.
- fp_run, Namespace – Inputs passed to the
fp_run_workflow
- fp_run_workflow, Str, required – Workflow which executes the first-principles calculations
- initial_window, List, optional – Initial value for the disentanglement energy windows, given as a list
[dis_win_min, dis_froz_min, dis_froz_max, dis_win_max]
. - 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.
- calc, Namespace
- 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.
- metadata, Namespace
- 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.
- strain_kind, Str, required
- strain_parameters, Str, required
- strain_strengths, List, required
- structure, StructureData, required
- symmetries, SinglefileData, required
- 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.
- metadata, Namespace
- symmetry_repr_code, Code, required
- 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 dictionarypoint_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 thewannier90.win
projections input block. - window_tol, Float, optional – Tolerance in energy windows for the window optimization.
Outputs:
None defined.
Outline:
run_strain(Apply strain to the initial structure to get the strained structures.) run_optimize_dft_tb(Run the tight-binding optimization for each strained structure.) finalize(Retrieve and output results.)