SelfConsistentHubbardWorkChain

SelfConsistentHubbardWorkChain#

workchainaiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain

Workchain computing the self-consistent Hubbard parameters of a structure. It iteratively relaxes the structure (optional) with the ``PwRelaxWorkChain`` and computes the Hubbard parameters through the ``HpWorkChain``, using the remote folder of an scf performed via the ``PwBaseWorkChain``, until the Hubbard values are converged within certain tolerance(s). The procedure in each step of the convergence cycle is slightly different depending on the electronic and magnetic properties of the system. Each cycle will roughly consist of three steps: * Relaxing the structure at the current Hubbard values (optional). * One or two DFT calculations depending whether the system is metallic or insulating, respectively. * A DFPT calculation of the Hubbard parameters, perturbing the ground-state of the last DFT run. The possible options for the set of DFT SCF calculations that have to be run in the second step look are: * Metals: - SCF with smearing. * Insulators - SCF with smearing. - SCF with fixed occupations; if magnetic, total magnetization and number of bands are fixed to the values found from the previous SCF calculation. When convergence is achieved a node will be returned containing the final converged :class:`~aiida_quantumespresso.data.hubbard_structure.HubbardStructureData`.

Inputs:

  • clean_workdir, Bool, optional – If True, work directories of all called calculation will be cleaned at the end of execution.
  • hubbard, Namespace
    • handler_overrides, (Dict, NoneType), optional – Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the enabled and priority key, which can be used to toggle the values set on the original process handler declaration.
    • hp, Namespace
      • code, (AbstractCode, NoneType), optional – The Code to use for this job. This input is required, unless the remote_folder input is specified, which means an existing job is being imported and no code will actually be run.
      • metadata, Namespace
        • call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
        • computer, (Computer, NoneType), optional, is_metadata – When using a “local” code, set the computer on which the calculation should be run.
        • description, (str, NoneType), optional, is_metadata – Description to set on the process node.
        • disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
        • dry_run, bool, optional, is_metadata – When set to True will prepare the calculation job for submission but not actually launch it.
        • label, (str, NoneType), optional, is_metadata – Label to set on the process node.
        • options, Namespace
          • account, (str, NoneType), optional, is_metadata – Set the account to use in for the queue on the remote computer
          • additional_retrieve_list, (list, tuple, NoneType), optional, is_metadata – List of relative file paths that should be retrieved in addition to what the plugin specifies.
          • append_text, str, optional, is_metadata – 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, is_metadata – 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, is_metadata – Set a dictionary of custom environment variables for this calculation
          • environment_variables_double_quotes, bool, optional, is_metadata – If set to True, use double quotes instead of single quotes to escape the environment variables specified in environment_variables.
          • import_sys_environment, bool, optional, is_metadata – If set to true, the submission script will load the system environment variables
          • input_filename, (str, NoneType), optional, is_metadata – Filename to which the input for the code that is to be run is written.
          • max_memory_kb, (int, NoneType), optional, is_metadata – Set the maximum memory (in KiloBytes) to be asked to the scheduler
          • max_wallclock_seconds, (int, NoneType), optional, is_metadata – Set the wallclock in seconds asked to the scheduler
          • mpirun_extra_params, (list, tuple), optional, is_metadata – 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, NoneType), optional, is_metadata – Filename to which the content of stdout of the code that is to be run is written.
          • parser_name, (str, NoneType), optional, is_metadata – Set a string for the output parser. Can be None if no output plugin is available or needed
          • prepend_text, str, optional, is_metadata – Set the calculation-specific prepend text, which is going to be prepended in the scheduler-job script, just before the code execution
          • priority, (str, NoneType), optional, is_metadata – Set the priority of the job to be queued
          • qos, (str, NoneType), optional, is_metadata – Set the quality of service to use in for the queue on the remote computer
          • queue_name, (str, NoneType), optional, is_metadata – Set the name of the queue on the remote computer
          • rerunnable, (bool, NoneType), optional, is_metadata – Determines if the calculation can be requeued / rerun.
          • resources, dict, required, is_metadata – 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, is_metadata – Filename to which the content of stderr of the scheduler is written.
          • scheduler_stdout, str, optional, is_metadata – Filename to which the content of stdout of the scheduler is written.
          • stash, Namespace – Optional directives to stash files after the calculation job has completed.
            • dereference, (bool, NoneType), optional, is_metadata – Whether to follow symlinks while stashing or not, specific to StashMode.COMPRESS_* enums
            • source_list, (tuple, list, NoneType), optional, is_metadata – Sequence of relative filepaths representing files in the remote directory that should be stashed.
            • stash_mode, (str, NoneType), optional, is_metadata – Mode with which to perform the stashing, should be value of aiida.common.datastructures.StashMode.
            • target_base, (str, NoneType), optional, is_metadata – The base location to where the files should be stashd. For example, for the copy stash mode, this should be an absolute filepath on the remote computer.
          • submit_script_filename, str, optional, is_metadata – Filename to which the job submission script is written.
          • withmpi, (bool, NoneType), optional, is_metadata – Set the calculation to use mpi
        • store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
      • monitors, Namespace – Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
      • parameters, Dict, required – The input parameters for the namelists.
      • remote_folder, (RemoteData, NoneType), optional – Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the CalcJob as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this RemoteData will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.
      • settings, (Dict, NoneType), optional – Optional node for special settings.
    • max_concurrent_base_workchains, (Int, NoneType), optional
    • max_iterations, Int, optional – Maximum number of iterations the work chain will restart the process to finish successfully.
    • metadata, Namespace
      • call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
      • description, (str, NoneType), optional, is_metadata – Description to set on the process node.
      • disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
      • label, (str, NoneType), optional, is_metadata – Label to set on the process node.
      • store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
    • parallelize_atoms, Bool, optional
    • parallelize_qpoints, Bool, optional
    • qpoints, (KpointsData, NoneType), optional – An explicit q-points list or mesh. Either this or qpoints_distance has to be provided.
    • qpoints_distance, (Float, NoneType), optional – The minimum desired distance in 1/Å between q-points in reciprocal space. The explicit q-points will be generated automatically by a calculation function based on the input structure.
    • qpoints_force_parity, (Bool, NoneType), optional – Optional input when constructing the q-points based on a desired qpoints_distance. Setting this to True will force the q-point mesh to have an even number of points along each lattice vector except for any non-periodic directions.
  • hubbard_structure, HubbardStructureData, required – The HubbardStructureData containing the initialized parameters for triggering the Hubbard atoms which the hp.x code will perturbe.
  • max_iterations, Int, optional – Maximum number of iterations of the (relax-)scf-hp cycle.
  • meta_convergence, Bool, optional – Whether performing the self-consistent cycle. If False, it will stop at the first iteration.
  • metadata, Namespace
    • call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
    • description, (str, NoneType), optional, is_metadata – Description to set on the process node.
    • disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
    • label, (str, NoneType), optional, is_metadata – Label to set on the process node.
    • store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
  • radial_analysis, (Dict, NoneType), optional – If specified, it performs a nearest neighbour analysis and feed the radius to hp.x
  • relax, Namespace – Inputs for the PwRelaxWorkChain that, when defined, will iteratively relax the structure.
    • base, Namespace – Inputs for the PwBaseWorkChain for the main relax loop.
      • handler_overrides, (Dict, NoneType), optional – Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the enabled and priority key, which can be used to toggle the values set on the original process handler declaration.
      • kpoints, (KpointsData, NoneType), optional – An explicit k-points list or mesh. Either this or kpoints_distance has to be provided.
      • kpoints_distance, (Float, NoneType), optional – The minimum desired distance in 1/Å between k-points in reciprocal space. The explicit k-points will be generated automatically by a calculation function based on the input structure.
      • kpoints_force_parity, (Bool, NoneType), optional – Optional input when constructing the k-points based on a desired kpoints_distance. Setting this to True will force the k-point mesh to have an even number of points along each lattice vector except for any non-periodic directions.
      • max_iterations, Int, optional – Maximum number of iterations the work chain will restart the process to finish successfully.
      • metadata, Namespace
        • call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
        • description, (str, NoneType), optional, is_metadata – Description to set on the process node.
        • disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
        • label, (str, NoneType), optional, is_metadata – Label to set on the process node.
        • store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
      • pw, Namespace
        • code, (AbstractCode, NoneType), optional – The Code to use for this job. This input is required, unless the remote_folder input is specified, which means an existing job is being imported and no code will actually be run.
        • hubbard_file, (SinglefileData, NoneType), optional – SinglefileData node containing the output Hubbard parameters from a HpCalculation
        • metadata, Namespace
          • call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
          • computer, (Computer, NoneType), optional, is_metadata – When using a “local” code, set the computer on which the calculation should be run.
          • description, (str, NoneType), optional, is_metadata – Description to set on the process node.
          • disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
          • dry_run, bool, optional, is_metadata – When set to True will prepare the calculation job for submission but not actually launch it.
          • label, (str, NoneType), optional, is_metadata – Label to set on the process node.
          • options, Namespace
            • account, (str, NoneType), optional, is_metadata – Set the account to use in for the queue on the remote computer
            • additional_retrieve_list, (list, tuple, NoneType), optional, is_metadata – List of relative file paths that should be retrieved in addition to what the plugin specifies.
            • append_text, str, optional, is_metadata – 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, is_metadata – 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, is_metadata – Set a dictionary of custom environment variables for this calculation
            • environment_variables_double_quotes, bool, optional, is_metadata – If set to True, use double quotes instead of single quotes to escape the environment variables specified in environment_variables.
            • import_sys_environment, bool, optional, is_metadata – If set to true, the submission script will load the system environment variables
            • input_filename, str, optional, is_metadata
            • max_memory_kb, (int, NoneType), optional, is_metadata – Set the maximum memory (in KiloBytes) to be asked to the scheduler
            • max_wallclock_seconds, (int, NoneType), optional, is_metadata – Set the wallclock in seconds asked to the scheduler
            • mpirun_extra_params, (list, tuple), optional, is_metadata – 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, is_metadata
            • parser_name, str, optional, is_metadata
            • prepend_text, str, optional, is_metadata – Set the calculation-specific prepend text, which is going to be prepended in the scheduler-job script, just before the code execution
            • priority, (str, NoneType), optional, is_metadata – Set the priority of the job to be queued
            • qos, (str, NoneType), optional, is_metadata – Set the quality of service to use in for the queue on the remote computer
            • queue_name, (str, NoneType), optional, is_metadata – Set the name of the queue on the remote computer
            • rerunnable, (bool, NoneType), optional, is_metadata – Determines if the calculation can be requeued / rerun.
            • resources, dict, required, is_metadata – 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, is_metadata – Filename to which the content of stderr of the scheduler is written.
            • scheduler_stdout, str, optional, is_metadata – Filename to which the content of stdout of the scheduler is written.
            • stash, Namespace – Optional directives to stash files after the calculation job has completed.
              • dereference, (bool, NoneType), optional, is_metadata – Whether to follow symlinks while stashing or not, specific to StashMode.COMPRESS_* enums
              • source_list, (tuple, list, NoneType), optional, is_metadata – Sequence of relative filepaths representing files in the remote directory that should be stashed.
              • stash_mode, (str, NoneType), optional, is_metadata – Mode with which to perform the stashing, should be value of aiida.common.datastructures.StashMode.
              • target_base, (str, NoneType), optional, is_metadata – The base location to where the files should be stashd. For example, for the copy stash mode, this should be an absolute filepath on the remote computer.
            • submit_script_filename, str, optional, is_metadata – Filename to which the job submission script is written.
            • withmpi, bool, optional, is_metadata
            • without_xml, (bool, NoneType), optional, is_metadata – If set to True the parser will not fail if the XML file is missing in the retrieved folder.
          • store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
        • monitors, Namespace – Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
        • parallelization, (Dict, NoneType), optional – Parallelization options. The following flags are allowed: npool : The number of ‘pools’, each taking care of a group of k-points. nband : The number of ‘band groups’, each taking care of a group of Kohn-Sham orbitals. ntg : The number of ‘task groups’ across which the FFT planes are distributed. ndiag : The number of ‘linear algebra groups’ used when parallelizing the subspace diagonalization / iterative orthonormalization. By default, no parameter is passed to Quantum ESPRESSO, meaning it will use its default.
        • parameters, Dict, required – The input parameters that are to be used to construct the input file.
        • pseudos, Namespace – A mapping of UpfData nodes onto the kind name to which they should apply.
        • remote_folder, (RemoteData, NoneType), optional – Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the CalcJob as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this RemoteData will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.
        • settings, (Dict, NoneType), optional – Optional parameters to affect the way the calculation job and the parsing are performed.
        • vdw_table, (SinglefileData, NoneType), optional – Optional van der Waals table contained in a SinglefileData.
    • max_meta_convergence_iterations, Int, optional – The maximum number of variable cell relax iterations in the meta convergence cycle.
    • meta_convergence, Bool, optional – If True the workchain will perform a meta-convergence on the cell volume.
    • metadata, Namespace
      • call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
      • description, (str, NoneType), optional, is_metadata – Description to set on the process node.
      • disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
      • label, (str, NoneType), optional, is_metadata – Label to set on the process node.
      • store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
    • volume_convergence, Float, optional – The volume difference threshold between two consecutive meta convergence iterations.
  • relax_frequency, (Int, NoneType), optional – Integer value referring to the number of iterations to wait before performing the relax step.
  • scf, Namespace
    • handler_overrides, (Dict, NoneType), optional – Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the enabled and priority key, which can be used to toggle the values set on the original process handler declaration.
    • kpoints, (KpointsData, NoneType), optional – An explicit k-points list or mesh. Either this or kpoints_distance has to be provided.
    • kpoints_distance, (Float, NoneType), optional – The minimum desired distance in 1/Å between k-points in reciprocal space. The explicit k-points will be generated automatically by a calculation function based on the input structure.
    • kpoints_force_parity, (Bool, NoneType), optional – Optional input when constructing the k-points based on a desired kpoints_distance. Setting this to True will force the k-point mesh to have an even number of points along each lattice vector except for any non-periodic directions.
    • max_iterations, Int, optional – Maximum number of iterations the work chain will restart the process to finish successfully.
    • metadata, Namespace
      • call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
      • description, (str, NoneType), optional, is_metadata – Description to set on the process node.
      • disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
      • label, (str, NoneType), optional, is_metadata – Label to set on the process node.
      • store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
    • pw, Namespace
      • code, (AbstractCode, NoneType), optional – The Code to use for this job. This input is required, unless the remote_folder input is specified, which means an existing job is being imported and no code will actually be run.
      • hubbard_file, (SinglefileData, NoneType), optional – SinglefileData node containing the output Hubbard parameters from a HpCalculation
      • metadata, Namespace
        • call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
        • computer, (Computer, NoneType), optional, is_metadata – When using a “local” code, set the computer on which the calculation should be run.
        • description, (str, NoneType), optional, is_metadata – Description to set on the process node.
        • disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
        • dry_run, bool, optional, is_metadata – When set to True will prepare the calculation job for submission but not actually launch it.
        • label, (str, NoneType), optional, is_metadata – Label to set on the process node.
        • options, Namespace
          • account, (str, NoneType), optional, is_metadata – Set the account to use in for the queue on the remote computer
          • additional_retrieve_list, (list, tuple, NoneType), optional, is_metadata – List of relative file paths that should be retrieved in addition to what the plugin specifies.
          • append_text, str, optional, is_metadata – 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, is_metadata – 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, is_metadata – Set a dictionary of custom environment variables for this calculation
          • environment_variables_double_quotes, bool, optional, is_metadata – If set to True, use double quotes instead of single quotes to escape the environment variables specified in environment_variables.
          • import_sys_environment, bool, optional, is_metadata – If set to true, the submission script will load the system environment variables
          • input_filename, str, optional, is_metadata
          • max_memory_kb, (int, NoneType), optional, is_metadata – Set the maximum memory (in KiloBytes) to be asked to the scheduler
          • max_wallclock_seconds, (int, NoneType), optional, is_metadata – Set the wallclock in seconds asked to the scheduler
          • mpirun_extra_params, (list, tuple), optional, is_metadata – 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, is_metadata
          • parser_name, str, optional, is_metadata
          • prepend_text, str, optional, is_metadata – Set the calculation-specific prepend text, which is going to be prepended in the scheduler-job script, just before the code execution
          • priority, (str, NoneType), optional, is_metadata – Set the priority of the job to be queued
          • qos, (str, NoneType), optional, is_metadata – Set the quality of service to use in for the queue on the remote computer
          • queue_name, (str, NoneType), optional, is_metadata – Set the name of the queue on the remote computer
          • rerunnable, (bool, NoneType), optional, is_metadata – Determines if the calculation can be requeued / rerun.
          • resources, dict, required, is_metadata – 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, is_metadata – Filename to which the content of stderr of the scheduler is written.
          • scheduler_stdout, str, optional, is_metadata – Filename to which the content of stdout of the scheduler is written.
          • stash, Namespace – Optional directives to stash files after the calculation job has completed.
            • dereference, (bool, NoneType), optional, is_metadata – Whether to follow symlinks while stashing or not, specific to StashMode.COMPRESS_* enums
            • source_list, (tuple, list, NoneType), optional, is_metadata – Sequence of relative filepaths representing files in the remote directory that should be stashed.
            • stash_mode, (str, NoneType), optional, is_metadata – Mode with which to perform the stashing, should be value of aiida.common.datastructures.StashMode.
            • target_base, (str, NoneType), optional, is_metadata – The base location to where the files should be stashd. For example, for the copy stash mode, this should be an absolute filepath on the remote computer.
          • submit_script_filename, str, optional, is_metadata – Filename to which the job submission script is written.
          • withmpi, bool, optional, is_metadata
          • without_xml, (bool, NoneType), optional, is_metadata – If set to True the parser will not fail if the XML file is missing in the retrieved folder.
        • store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
      • monitors, Namespace – Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
      • parallelization, (Dict, NoneType), optional – Parallelization options. The following flags are allowed: npool : The number of ‘pools’, each taking care of a group of k-points. nband : The number of ‘band groups’, each taking care of a group of Kohn-Sham orbitals. ntg : The number of ‘task groups’ across which the FFT planes are distributed. ndiag : The number of ‘linear algebra groups’ used when parallelizing the subspace diagonalization / iterative orthonormalization. By default, no parameter is passed to Quantum ESPRESSO, meaning it will use its default.
      • parameters, Dict, required – The input parameters that are to be used to construct the input file.
      • parent_folder, (RemoteData, NoneType), 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.
      • remote_folder, (RemoteData, NoneType), optional – Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the CalcJob as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this RemoteData will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.
      • settings, (Dict, NoneType), optional – Optional parameters to affect the way the calculation job and the parsing are performed.
      • vdw_table, (SinglefileData, NoneType), optional – Optional van der Waals table contained in a SinglefileData.
  • skip_relax_iterations, (Int, NoneType), optional – The number of iterations for skipping the relax step without performing check on parameters convergence.
  • tolerance_intersite, Float, optional – Tolerance value for self-consistent DFT+U+V calculation. It refers to the only off-diagonal elements V.
  • tolerance_onsite, Float, optional – Tolerance value for self-consistent calculation of Hubbard U. In case of DFT+U+V calculation, it refers to the diagonal elements (i.e. on-site).

Outputs:

  • hubbard_structure, HubbardStructureData, optional – The Hubbard structure containing the structure and associated Hubbard parameters.

Outline:

setup(Set up Context variables.)
while(should_run_iteration)
    update_iteration(Update the current iteration index counter.)
    if(should_run_relax)
        run_relax(Run the PwRelaxWorkChain to run a relax PwCalculation.)
        inspect_relax(Verify that the PwRelaxWorkChain finished successfully.)
    run_scf_smearing(Run an scf `PwBaseWorkChain` with smeared occupations. This step is always needed since we do not a priori whether the material will be metallic or insulating.)
    recon_scf(Verify that the scf PwBaseWorkChain finished successfully.)
    if(is_insulator)
        run_scf_fixed(Run an scf `PwBaseWorkChain` with fixed occupations on top of the previous calculation. The nunmber of bands and total magnetization (if magnetic) are set according to those of the previous calculation that was run with smeared occupations. .. note: this will be run only if the material has been recognised as insulating.)
        inspect_scf(Verify that the scf PwBaseWorkChain finished successfully.)
    run_hp(Run the HpWorkChain restarting from the last completed scf calculation.)
    inspect_hp(Analyze the last completed HpWorkChain. We check the current Hubbard parameters and compare those with the values computed in the previous iteration. If the difference for all Hubbard sites is smaller than the tolerance(s), the calculation is considered to be converged.)
    if(should_check_convergence)
        check_convergence(Check the convergence of the Hubbard parameters.)
    if(should_clean_workdir)
        clean_iteration(Clean all work directiories of the current iteration.)
run_results(Attach the final converged Hubbard U parameters and the corresponding structure.)