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aiida-fleur

AiiDA Plugin for running the FLEUR code and its input generator. Also includes high-level workchains and utilities

status stable AiiDA >=2.0.1,<3.0.0

General information

Install pip install aiida-fleur
Source code https://github.com/JuDFTteam/aiida-fleur/tree/develop
Documentation https://aiida-fleur.readthedocs.io/
Contact The JuDFT team <j.broeder@fz-juelich.de>
Python import import aiida_fleur
Latest version 2.0.0
Released 2023-05-03

Registry checks

W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.
W008: Unable to reach documentation URL: https://aiida-fleur.readthedocs.io/
Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Calculations 2 Parsers 2 Data 1 Workflows 19 Console scripts 1

Entry points

CalcJobs and calculation functions aiida.calculations

  • fleur.fleur

    class: aiida_fleur.calculation.fleur:FleurCalculation

    A CalcJob class that represents FLEUR DFT calculation. For more information about the FLEUR-code family go to http://www.flapw.de/

    InputRequiredValid typesDescription
    code false AbstractCode, NoneType 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.
    fleurinp false FleurinpData, NoneType Use a FleurinpData node that specifies the input parametersusually copy from the parent calculation, basically makesthe inp.xml file visible in the db and makes sure it has the files needed.
    metadata false
    monitors false Dict Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
    parent_folder false RemoteData, NoneType Use a remote or local repository folder as parent folder (also for restarts and similar). It should contain all the needed files for a Fleur calc, only edited files should be uploaded from the repository.
    remote_folder false RemoteData, NoneType 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 false Dict, NoneType This parameter data node is used to specify for some advanced features how the plugin behaves. You can add filesthe retrieve list, or add command line switches, for all available features here check the documentation.
    OutputRequiredValid typesDescription
    remote_folder true RemoteData Input files necessary to run the process will be stored in this folder node.
    retrieved true FolderData Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
    error_params false Dict
    output_parameters false Dict
    output_params_complex false Dict
    relax_parameters false Dict
    remote_stash false RemoteStashData Contents of the `stash.source_list` option are stored in this remote folder after job completion.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    110 The job ran out of memory.
    120 The job ran out of walltime.
    131 The specified account is invalid.
    140 The node running the job failed.
    150 {message}
    300 No retrieved folder found.
    301 One of the output files can not be opened.
    302 FLEUR calculation failed for unknown reason.
    303 XML output file was not found.
    304 Parsing of XML output file failed.
    305 Parsing of relax XML output file failed.
    310 FLEUR calculation failed due to lack of memory.
    311 FLEUR calculation failed because an atom spilled to thevacuum during relaxation
    312 FLEUR calculation failed due to MT overlap.
    313 Overlapping MT-spheres during relaxation.
    314 Problem with cdn is suspected. Consider removing cdn
    315 The LDA+U density matrix contains invalid elements.
    316 Calculation failed due to time limits.
    318 Calculation failed due to missing dependency ({name}) for given calculation.

  • fleur.inpgen

    class: aiida_fleur.calculation.fleurinputgen:FleurinputgenCalculation

    JobCalculationClass for the inpgen, which is a preprocessor for a FLEUR calculation. For more information about produced files and the FLEUR-code family, go to http://www.flapw.de/.

    InputRequiredValid typesDescription
    structure true StructureData Choose the input structure to use
    code false AbstractCode, NoneType 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 false
    monitors false Dict Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
    parameters false Dict, NoneType Use a node that specifies the input parameters for the namelists
    remote_folder false RemoteData, NoneType 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 false Dict, NoneType This parameter data node is used to specify for some advanced features how the plugin behaves. You can add filesthe retrieve list, or add command line switches, for all available features here check the documentation.
    OutputRequiredValid typesDescription
    fleurinp true FleurinpData
    remote_folder true RemoteData Input files necessary to run the process will be stored in this folder node.
    retrieved true FolderData Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
    remote_stash false RemoteStashData Contents of the `stash.source_list` option are stored in this remote folder after job completion.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    110 The job ran out of memory.
    120 The job ran out of walltime.
    131 The specified account is invalid.
    140 The node running the job failed.
    150 {message}
    300 No retrieved folder found.
    301 One of the output files can not be opened.
    306 XML input file was not found.
    307 Some required files were not retrieved.
    308 During parsing: FleurinpData could not be initialized, see log.
    309 During parsing: FleurinpData failed validation.
    310 The profile {profile} is not known to the used inpgen code
Data node types aiida.data

  • fleur.fleurinp

    aiida_fleur.data.fleurinp:FleurinpData
CalcJob parsers aiida.parsers

  • fleur.fleurinpgenparser

    aiida_fleur.parsers.fleur_inputgen:Fleur_inputgenParser

  • fleur.fleurparser

    aiida_fleur.parsers.fleur:FleurParser
WorkChains and work functions aiida.workflows

  • fleur.banddos

    class: aiida_fleur.workflows.banddos:FleurBandDosWorkChain

    This workflow calculated a bandstructure from a Fleur calculation :Params: a Fleurcalculation node :returns: Success, last result node, list with convergence behavior

    InputRequiredValid typesDescription
    fleur true Code
    fleurinp false FleurinpData, NoneType
    kpoints false KpointsData, NoneType
    metadata false
    options false Dict, NoneType
    remote false RemoteData, NoneType
    scf false Data
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    banddos_calc true
    output_banddos_wc_para true Dict
    output_banddos_wc_bands false BandsData
    output_banddos_wc_dos false XyData
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    230 Invalid workchain parameters.
    231 Invalid input configuration.
    233 Invalid code node specified, check inpgen and fleur code nodes.
    235 Input file modification failed.
    236 Input file was corrupted after user's modifications.
    334 SCF calculation failed.
    335 Found no SCF calculation remote repository.

  • fleur.base

    class: aiida_fleur.workflows.base_fleur:FleurBaseWorkChain

    Workchain to run a FLEUR calculation with automated error handling and restarts

    InputRequiredValid typesDescription
    options true Dict Optional parameters to set up computational details.
    add_comp_para false Dict Gives additional control over computational parametersonly_even_MPI: set to true if you want to suppress odd number of MPI processes in parallelisation.This might speedup a calculation for machines having even number of sockets per node.max_queue_nodes: maximal number of nodes allowed on the remote machine. Used only to automatically solve some FLEUR failures.max_queue_wallclock_sec: maximal wallclock time allowed on the remote machine. Used only to automatically solve some FLEUR failures.
    clean_workdir false Bool If `True`, work directories of all called calculation jobs will be cleaned at the end of execution.
    code false AbstractCode, NoneType 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.
    description false str, NoneType Calculation description.
    fleurinp false FleurinpData, NoneType Use a FleurinpData node that specifies the input parametersusually copy from the parent calculation, basically makesthe inp.xml file visible in the db and makes sure it has the files needed.
    handler_overrides false Dict, NoneType 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.
    label false str, NoneType Calculation label.
    max_iterations false Int Maximum number of iterations the work chain will restart the process to finish successfully.
    metadata false
    monitors false Dict Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
    parent_folder false RemoteData, NoneType Use a remote or local repository folder as parent folder (also for restarts and similar). It should contain all the needed files for a Fleur calc, only edited files should be uploaded from the repository.
    remote_folder false RemoteData, NoneType 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 false Dict, NoneType This parameter data node is used to specify for some advanced features how the plugin behaves. You can add filesthe retrieve list, or add command line switches, for all available features here check the documentation.
    OutputRequiredValid typesDescription
    remote_folder true RemoteData Input files necessary to run the process will be stored in this folder node.
    retrieved true FolderData Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
    error_params false Dict
    output_parameters false Dict
    output_params_complex false Dict
    relax_parameters false Dict
    remote_stash false RemoteStashData Contents of the `stash.source_list` option are stored in this remote folder after job completion.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    301 The sub process excepted.
    302 The sub process was killed.
    311 FLEUR calculation failed because an atom spilled to thevacuum during relaxation
    313 Overlapping MT-spheres during relaxation.
    388 Computational resources are not optimal.
    389 Computational resources are not optimal.
    390 Computational resources are not optimal.
    399 FleurCalculation failed and FleurBaseWorkChain has no strategy to resolve this
    401 The maximum number of iterations was exceeded.
    402 The process failed for an unknown reason, twice in a row.

  • fleur.base_relax

    class: aiida_fleur.workflows.base_relax:FleurBaseRelaxWorkChain

    Workchain to run Relax WorkChain with automated error handling and restarts

    InputRequiredValid typesDescription
    scf true Data
    clean_workdir false Bool If `True`, work directories of all called calculation jobs will be cleaned at the end of execution.
    description false str, NoneType Calculation description.
    final_scf false Data
    handler_overrides false Dict, NoneType 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.
    label false str, NoneType Calculation label.
    max_iterations false Int Maximum number of iterations the work chain will restart the process to finish successfully.
    metadata false
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    last_scf true
    optimized_structure true StructureData
    output_relax_wc_para true Dict
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    301 The sub process excepted.
    302 The sub process was killed.
    399 FleurRelaxWorkChain failed and FleurBaseRelaxWorkChain has no strategy to resolve this
    401 The maximum number of iterations was exceeded.
    402 The process failed for an unknown reason, twice in a row.

  • fleur.cfcoeff

    class: aiida_fleur.workflows.cfcoeff:FleurCFCoeffWorkChain

    Workflow for calculating rare-earth crystal field coefficients

    InputRequiredValid typesDescription
    metadata false
    orbcontrol false Data
    scf false Data
    scf_rare_earth_analogue false Data
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    output_cfcoeff_wc_para true Dict
    output_cfcoeff_wc_charge_densities false XyData
    output_cfcoeff_wc_potentials false XyData
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    230 Invalid workchain parameters.
    231 Invalid input configuration.
    235 Input file modification failed.
    236 Input file was corrupted after user's modifications.
    345 Convergence scf workflow failed.
    451 Convergence orbcontrol workflow failed.
    452 CF calculation failed.

  • fleur.corehole

    class: aiida_fleur.workflows.corehole:FleurCoreholeWorkChain

    Turn key solution for a corehole calculation with the FLEUR code. Has different protocols for different core-hole types (valence, charge). Calculates supercells. Extracts binding energies for certain corelevels from the total energy differences a the calculation with corehole and without. Documentation: See help for details. Two paths are possible: (1) Start from a structure -> workchains run inpgen first (recommended) (2) Start from a Fleurinp data object Also it is recommended to provide a calc parameter node for the structure :param wf_parameters: Dict node, specify, resources and what should be calculated :param structure: structureData node, crystal structure :param calc_parameters: Dict node, inpgen parameters for the crystal structure :param fleurinp: fleurinpData node, :param inpgen: Code node, :param fleur: Code node, :return: output_corehole_wc_para Dict node, successful=True if no error :uses workchains: fleur_scf_wc, fleur_relax_wc :uses calcfunctions: supercell, create_corehole_result_node, prepare_struc_corehole_wf

    InputRequiredValid typesDescription
    fleur true Code
    inpgen true Code
    calc_parameters false Dict, NoneType
    fleurinp false FleurinpData, NoneType
    metadata false
    options false Dict, NoneType
    structure false StructureData, NoneType
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    output_corehole_wc_para true Dict
    Exit statusMessage
    1 The process has failed with an unspecified error.
    1 The input resources are invalid.
    2 The process failed with legacy failure mode.
    2 Input resources are missing.
    3 The code provided is invalid, or not of the right kind.
    4 Inpgen calculation FAILED, check output
    5 Changing of the FLEURINP data went wrong, check log.
    6 The FLEUR input file for the calculation did not validate.
    7 At least one FLEUR calculation FAILED, check the output and log.
    8 At least one FLEUR calculation did not/could not reach thedesired convergece Criteria, with the current parameters.
    9 Something went wrong in the determiation what coreholes to calculate, probably the input format was not correct. Check log.
    10 The process returned an invalid output.
    11 The process did not register a required output.

  • fleur.create_magnetic

    class: aiida_fleur.workflows.create_magnetic_film:FleurCreateMagneticWorkChain

    This workflow creates relaxed magnetic film on a substrate.

    InputRequiredValid typesDescription
    distance_suggestion false Dict, NoneType
    eos false Data
    eos_output false Dict, NoneType
    interlayer_dist false Dict, NoneType
    metadata false
    optimized_structure false StructureData, NoneType
    relax false Data
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    magnetic_structure true StructureData
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    230 Invalid workchain parameters.
    231 Invalid input configuration.
    380 Specified substrate has to be bcc or fcc.
    382 Relaxation calculation failed.
    383 EOS WorkChain failed.

  • fleur.dmi

    class: aiida_fleur.workflows.dmi:FleurDMIWorkChain

    This workflow calculates DMI energy dispersion of a structure.

    InputRequiredValid typesDescription
    fleur true Code
    fleurinp false FleurinpData, NoneType
    metadata false
    options false Dict, NoneType
    remote false RemoteData, NoneType
    scf false Data
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    output_dmi_wc_para true Dict
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    230 Invalid workchain parameters.
    231 Invalid input configuration.
    233 Invalid code node specified, check inpgen and fleur code nodes.
    235 Input file modification failed.
    236 Input file was corrupted after user's modifications.
    334 Reference calculation failed.
    335 Found no reference calculation remote repository.
    336 Force theorem calculation failed.

  • fleur.dos

    class: aiida_fleur.workflows.dos:fleur_dos_wc

    DEPRECATED: Use FleurBandDosWorkChain instead (entrypoint fleur.banddos) This workflow calculated a DOS from a Fleur calculation :Params: a Fleurcalculation node :returns: Success, last result node, list with convergence behavior wf_parameters: { 'tria', 'nkpts', 'sigma', 'emin', 'emax'} defaults : tria = True, nkpts = 800, sigma=0.005, emin= -0.3, emax = 0.8

    InputRequiredValid typesDescription
    fleur true Code
    calc_parameters false Dict, NoneType
    fleurinp false FleurinpData, NoneType
    metadata false
    options false Dict, NoneType
    remote_data false RemoteData, NoneType
    settings false Dict, NoneType
    wf_parameters false Dict, NoneType
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.

  • fleur.eos

    class: aiida_fleur.workflows.eos:FleurEosWorkChain

    This workflow calculates the equation of states of a structure. Calculates several unit cells with different volumes. A Birch_Murnaghan equation of states fit determines the Bulk modulus and the groundstate volume of the cell. :params wf_parameters: Dict node, optional 'wf_parameters', protocol specifying parameter dict :params structure: StructureData node, 'structure' crystal structure :params calc_parameters: Dict node, optional 'calc_parameters' parameters for inpgen :params inpgen: Code node, :params fleur: Code node, :return output_eos_wc_para: Dict node, contains relevant output information. about general succeed, fit results and so on.

    InputRequiredValid typesDescription
    scf true Data
    structure true StructureData
    metadata false
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    output_eos_wc_para true Dict
    output_eos_wc_structure true StructureData
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    230 Invalid workchain parameters.
    400 At least one of the SCF sub processes did not finish successfully.

  • fleur.init_cls

    class: aiida_fleur.workflows.initial_cls:FleurInitialCLSWorkChain

    Turn key solution for the calculation of core level shift

    InputRequiredValid typesDescription
    fleur true Code
    calc_parameters false Dict, NoneType
    fleurinp false FleurinpData, NoneType
    inpgen false Code, NoneType
    metadata false
    options false Dict, NoneType
    structure false StructureData, NoneType
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    output_initial_cls_wc_para true Dict
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.

  • fleur.mae

    class: aiida_fleur.workflows.mae:FleurMaeWorkChain

    This workflow calculates the Magnetic Anisotropy Energy of a structure.

    InputRequiredValid typesDescription
    fleur true Code
    fleurinp false FleurinpData, NoneType
    metadata false
    options false Dict, NoneType
    remote false RemoteData, NoneType
    scf false Data
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    output_mae_wc_para true Dict
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    230 Invalid workchain parameters.
    231 Invalid input configuration.
    233 Invalid code node specified, check inpgen and fleur code nodes.
    235 Input file modification failed.
    236 Input file was corrupted after user's modifications.
    334 Reference calculation failed.
    335 Found no reference calculation remote repository.
    336 Force theorem calculation failed.

  • fleur.mae_conv

    class: aiida_fleur.workflows.mae_conv:FleurMaeConvWorkChain

    This workflow calculates the Magnetic Anisotropy Energy of a structure.

    InputRequiredValid typesDescription
    scf true Data
    metadata false
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    output_mae_conv_wc_para true Dict
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    230 Invalid workchain parameters.
    343 Convergence MAE calculation failed for all SQAs.
    344 Convergence MAE calculation failed for some SQAs.

  • fleur.orbcontrol

    class: aiida_fleur.workflows.orbcontrol:FleurOrbControlWorkChain

    Workchain for determining the groundstate density matrix in an DFT+U calculation. This is done in 2 or 3 steps: 1. Converge the system without DFT+U (a converged calculation can be provided to skip this step) 2. A fixed number of iterations is run with fixed density matrices either generated as all distinct permutations for the given occupations or the explicitly given configurations 3. The system and density matrix is relaxed :param wf_parameters: (Dict), Workchain Specifications :param scf_no_ldau: (Dict), Inputs to a FleurScfWorkChain providing the initial system either converged or staring from a structure :param scf_with_ldau: (Dict), Inputs to a FleurScfWorkChain. Only the wf_parameters are valid :param fleurinp: (FleurinpData) FleurinpData to start from if no SCF should be done :param remote: (RemoteData) RemoteData to start from if no SCF should be done :param structure: (StructureData) Structure to start from if no SCF should be done :param calc_parameters: (Dict), Inpgen Parameters :param settings: (Dict), additional settings for e.g retrieving files :param options: (Dict), Options for the submission of the jobs :param inpgen: (Code) :param fleur: (Code)

    InputRequiredValid typesDescription
    fleur true Code
    calc_parameters false Dict, NoneType
    fixed_remotes false RemoteData
    fleurinp false FleurinpData, NoneType
    inpgen false Code, NoneType
    metadata false
    options false Dict, NoneType
    options_inpgen false Dict, NoneType
    relaxed_remotes false RemoteData
    remote false RemoteData, NoneType
    scf_no_ldau false Data Inputs for SCF Workchain before adding LDA+U
    scf_with_ldau false Data Inputs for SCF Workchain after the LDA+U matrix was fixed
    settings false Dict, NoneType
    settings_inpgen false Dict, NoneType
    structure false StructureData, NoneType
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    groundstate_scf true
    output_orbcontrol_wc_para true Dict
    groundstate_denmat false SinglefileData
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    230 Invalid workchain parameters.
    231 Invalid input configuration.
    233 Input codes do not correspond to fleur or inpgen respectively.
    235 Input file modification failed.
    236 Input file was corrupted after user's modifications.
    342 Convergence LDA+U calculation failed for some Initial configurations.
    343 Convergence LDA+U calculation failed for all Initial configurations.
    360 Inpgen calculation failed.
    450 Convergence workflow without LDA+U failed.

  • fleur.relax

    class: aiida_fleur.workflows.relax:FleurRelaxWorkChain

    This workflow performs structure optimization.

    InputRequiredValid typesDescription
    scf true Data
    final_scf false Data
    metadata false
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    last_scf true
    optimized_structure true StructureData
    output_relax_wc_para true Dict
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    230 Invalid workchain parameters.
    231 If you want to run a final scf inpgen has to be there.
    311 FLEUR calculation failed because an atom spilled to thevacuum during relaxation
    313 Overlapping MT-spheres during relaxation.
    350 Optimization cycle did not lead to convergence of forces.
    351 SCF Workchains failed for some reason.
    352 Found no relaxed structure info in the output of SCF
    353 Found no SCF output
    354 Force is small, switch to BFGS

  • fleur.relax_torque

    class: aiida_fleur.workflows.relax_torque:FleurRelaxTorqueWorkChain

    This workflow performs spin structure optimization.

    InputRequiredValid typesDescription
    scf true Data
    final_scf false Data
    metadata false
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    output_relax_torque_wc_para true Dict
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    230 Invalid workchain parameters.
    231 If you want to run a final scf inpgen has to be there.
    350 Optimization cycle did not lead to convergence.
    351 An SCF Workchain failed for some reason.

  • fleur.scf

    class: aiida_fleur.workflows.scf:FleurScfWorkChain

    Workchain for converging a FLEUR calculation (SCF). It converges the charge density, total energy or the largest force. Two paths are possible: (1) Start from a structure and run the inpgen first optional with calc_parameters (2) Start from a Fleur calculation, with optional remoteData :param wf_parameters: (Dict), Workchain Specifications :param structure: (StructureData), Crystal structure :param calc_parameters: (Dict), Inpgen Parameters :param fleurinp: (FleurinpData), to start with a Fleur calculation :param remote_data: (RemoteData), from a Fleur calculation :param inpgen: (Code) :param fleur: (Code) :return: output_scf_wc_para (Dict), Information of workflow results like Success, last result node, list with convergence behavior

    InputRequiredValid typesDescription
    fleur true Code
    calc_parameters false Dict, NoneType
    fleurinp false FleurinpData, NoneType
    inpgen false Code, NoneType
    metadata false
    options false Dict, NoneType
    remote_data false RemoteData, NoneType
    settings false Dict, NoneType
    settings_inpgen false Dict, NoneType
    structure false StructureData, NoneType
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    fleurinp true FleurinpData
    last_calc true
    output_scf_wc_para true Dict
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    230 Invalid workchain parameters.
    231 Invalid input configuration.
    233 Input codes do not correspond to fleur or inpgen respectively.
    235 Input file modification failed.
    236 Input file was corrupted after user's modifications.
    360 Inpgen calculation failed.
    361 Fleur calculation failed.
    362 SCF cycle did not lead to convergence.

  • fleur.ssdisp

    class: aiida_fleur.workflows.ssdisp:FleurSSDispWorkChain

    This workflow calculates spin spiral dispersion of a structure.

    InputRequiredValid typesDescription
    fleur true Code
    fleurinp false FleurinpData, NoneType
    metadata false
    options false Dict, NoneType
    remote false RemoteData, NoneType
    scf false Data
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    output_ssdisp_wc_para true Dict
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    230 Invalid workchain parameters.
    231 Invalid input configuration.
    233 Invalid code node specified, check inpgen and fleur code nodes.
    235 Input file modification failed.
    236 Input file was corrupted after user's modifications.
    334 Reference calculation failed.
    335 Found no reference calculation remote repository.
    336 Force theorem calculation failed.

  • fleur.ssdisp_conv

    class: aiida_fleur.workflows.ssdisp_conv:FleurSSDispConvWorkChain

    This workflow calculates the Spin Spiral Dispersion of a structure.

    InputRequiredValid typesDescription
    scf true Data
    metadata false
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    output_ssdisp_conv_wc_para true Dict
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    230 Invalid workchain parameters.
    340 Convergence SSDisp calculation failed for all q-vectors.
    341 Convergence SSDisp calculation failed for some q-vectors.

  • fleur.strain

    class: aiida_fleur.workflows.strain:FleurStrainWorkChain

    This workflow calculates the deformation potential a structure = -BdEg/dP = d(Eg)/d(ln(V)). Calculates several unit cells with different volumes. A Birch_Murnaghan equation of states fit determines the Bulk modulus(B) and the ground-state volume of the cell. :params wf_parameters: Dict node, optional 'wf_parameters', protocol specifying parameter dict :params structure: StructureData node, 'structure' crystal structure :params calc_parameters: Dict node, optional 'calc_parameters' parameters for inpgen :params inpgen: Code node, :params fleur: Code node, :return output_strain_wc_para: Dict node, contains relevant output information. about general succeed, fit results and so on.

    InputRequiredValid typesDescription
    fleur true Code
    inpgen true Code
    structure true StructureData
    calc_parameters false Dict, NoneType
    metadata false
    options false Dict, NoneType
    settings false Dict, NoneType
    wf_parameters false Dict, NoneType
    OutputRequiredValid typesDescription
    output_strain_wc_para true Dict
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    331 Invalid code node specified, check inpgen and fleur code nodes.
Console scripts console_scripts

  • aiida-fleur

    aiida_fleur.cmdline:cmd_root