aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

status stable

AiiDA >=2.8,<3.0

General information

Install pip install aiida-quantumespresso

Source code https://github.com/aiidateam/aiida-quantumespresso

Documentation https://aiida-quantumespresso.readthedocs.io/

Contact The AiiDA team <[email protected]>

Python import import aiida_quantumespresso

Latest version 5.0.0

Released 2026-05-13

Registry checks

W010: Entry point 'noncollinearhydrogen' does not start with prefix 'quantumespresso.'

W010: Entry point 'spinorbithydrogen' does not start with prefix 'quantumespresso.'

Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Calculations 19 Parsers 13 Data 2 Workflows 9 Console scripts 1 Other 3

Entry points

Console scripts console_scripts

aiida-quantumespresso
aiida_quantumespresso.cli:cmd_root

CalcJobs and calculation functions aiida.calculations

quantumespresso.bands

`CalcJob` implementation for the bands.x code of Quantum ESPRESSO. bands.x code of the Quantum ESPRESSO distribution, re-orders bands, and computes band-related properties. It computes for instance the expectation value of the momentum operator: <Psi(n,k) | i * m * [H, x] | Psi(m,k)>. For more information, refer to http://www.quantum-espresso.org/

Input	Required	Valid types	Description
`parent_folder`	true	`RemoteData, FolderData`
`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`	Parameters for the namelists in the input file.
`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`	Use an additional node for special settings

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`
`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 status	Message
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.
100	The process did not have the required `retrieved` 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}
160	{message}
302	The retrieved folder did not contain the required stdout output file.
310	An exception was raised while reading the `stdout` file: {exception}
311	An exception was raised while parsing the `stdout` file: {exception}
312	The stdout output file was incomplete probably because the calculation got interrupted.

quantumespresso.cp

`CalcJob` implementation for the cp.x code of Quantum ESPRESSO.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	The input parameters that are to be used to construct the input file.
`pseudos`	true	`UpfData, UpfData`	A mapping of `UpfData` nodes onto the kind name to which they should apply.
`structure`	true	`StructureData`	The input structure.
`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.
`parallelization`	false	`Dict, NoneType`	Parallelization options. The following flags are allowed:
`parent_folder`	false	`RemoteData, NoneType`	An optional working directory of a previously completed calculation to restart from.
`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`	Optional parameters to affect the way the calculation job and the parsing are performed.
`vdw_table`	false	`SinglefileData, NoneType`	Optional van der Waals table contained in a `SinglefileData`.

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`
`output_trajectory`	true	`TrajectoryData`
`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 status	Message
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.
100	The process did not have the required `retrieved` 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}
160	{message}
301	The retrieved temporary folder could not be accessed.
302	The retrieved folder did not contain the required stdout output file.
303	The required XML file is not present in the retrieved folder.
304	The retrieved folder contains multiple XML files.
310	The stdout output file could not be read.
311	The stdout output file could not be parsed.
312	The stdout output file was incomplete probably because the calculation got interrupted.
320	The required XML file could not be read.
330	The required POS file could not be read.
340	The required trajectory data could not be read.
400	The calculation stopped prematurely because it ran out of walltime.

quantumespresso.create_kpoints_from_distance

class: aiida_quantumespresso.calculations.functions.create_kpoints_from_distance:create_kpoints_from_distance

Generate a uniformly spaced kpoint mesh for a given structure. The spacing between kpoints in reciprocal space is guaranteed to be at least the defined distance. :param structure: the StructureData to which the mesh should apply :param distance: a Float with the desired distance between kpoints in reciprocal space :param force_parity: a Bool to specify whether the generated mesh should maintain parity :returns: a KpointsData with the generated mesh

Input	Required	Valid types	Description
`distance`	true	`Data`	a Float with the desired distance between kpoints in reciprocal space
`force_parity`	true	`Data`	a Bool to specify whether the generated mesh should maintain parity
`structure`	true	`Data`	the StructureData to which the mesh should apply
`metadata`	false

Exit status	Message
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.

quantumespresso.create_magnetic_configuration

class: aiida_quantumespresso.calculations.functions.create_magnetic_configuration:create_magnetic_configuration

Create a new magnetic configuration from the given structure based on a list of magnetic moments per site. To create the new list of kinds, the algorithm loops over all the elements in the structure and makes a list of the sites with that element and their corresponding magnetic moment. Next, it splits this list in three lists: * Zero magnetic moments: Any site that has an absolute magnetic moment lower than ``ztol`` * Positive magnetic moments * Negative magnetic moments The algorithm then sorts the positive and negative lists from large to small absolute value, and loops over each of list. New magnetic kinds will be created when the absolute difference between the magnetic moment of the current kind and the site exceeds ``atol``. The positive and negative magnetic moments are handled separately to avoid assigning two sites with opposite signs in their magnetic moment to the same kind and make sure that each kind has the correct magnetic moment, i.e. the largest magnetic moment in absolute value of the sites corresponding to that kind. .. important:: the function currently does not support alloys. :param structure: a `StructureData` instance. :param magnetic_moment_per_site: list of magnetic moments for each site in the structure. :param atol: the absolute tolerance on determining if two sites have the same magnetic moment. :param ztol: threshold for considering a kind to have non-zero magnetic moment.

Input	Required	Valid types	Description
`magnetic_moment_per_site`	true	`Data`	list of magnetic moments for each site in the structure.
`structure`	true	`Data`	a `StructureData` instance.
`atol`	false	`Data`	the absolute tolerance on determining if two sites have the same magnetic moment.
`metadata`	false
`ztol`	false	`Data`	threshold for considering a kind to have non-zero magnetic moment.

Exit status	Message
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.

quantumespresso.dos

`CalcJob` implementation for the dos.x code of Quantum ESPRESSO.

Input	Required	Valid types	Description
`parent_folder`	true	`RemoteData, FolderData`
`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`	Parameters for the namelists in the input file.
`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`	Use an additional node for special settings

Output	Required	Valid types	Description
`output_dos`	true	`XyData`
`output_parameters`	true	`Dict`
`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 status	Message
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.
100	The process did not have the required `retrieved` 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}
160	{message}
302	The retrieved folder did not contain the required stdout output file.
310	An exception was raised while reading the `stdout` file: {exception}
311	An exception was raised while parsing the `stdout` file: {exception}
312	The stdout output file was incomplete probably because the calculation got interrupted.
330	The dos file could not be read from the retrieved folder.

quantumespresso.matdyn

`CalcJob` implementation for the matdyn.x code of Quantum ESPRESSO.

Input	Required	Valid types	Description
`force_constants`	true	`ForceConstantsData`
`kpoints`	true	`KpointsData`	Kpoints on which to calculate the phonon frequencies.
`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`	Parameters for the namelists in the input file.
`parent_folder`	false	`RemoteData, NoneType`
`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`	Use an additional node for special settings

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`
`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`.
`output_phonon_bands`	false	`BandsData`
`output_phonon_dos`	false	`XyData`
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
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.
100	The process did not have the required `retrieved` 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}
160	{message}
302	The retrieved folder did not contain the required stdout output file.
310	An exception was raised while reading the `stdout` file: {exception}
311	An exception was raised while parsing the `stdout` file: {exception}
312	The stdout output file was incomplete probably because the calculation got interrupted.
330	The output frequencies file could not be read from the retrieved folder.
334	The output DOS file could not be read from the retrieved folder.
410	Number of kpoints not found in the output data
411	Number of kpoints in the inputs is not commensurate with those in the output

quantumespresso.merge_ph_outputs

class: aiida_quantumespresso.calculations.functions.merge_ph_outputs:merge_ph_outputs

Calcfunction to merge outputs from multiple `ph.x` calculations with different q-points.

Input	Required	Valid types	Description
`metadata`	false

Exit status	Message
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.

quantumespresso.namelists

`CalcJob` implementation to serve as base class for simple post-processing tools of Quantum ESPRESSO.

Input	Required	Valid types	Description
`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`	Parameters for the namelists in the input file.
`parent_folder`	false	`RemoteData, FolderData, SinglefileData, NoneType`	Use a local or remote folder as parent folder (for restarts and similar)
`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`	Use an additional node for special settings

Output	Required	Valid types	Description
`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 status	Message
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.
100	The process did not have the required `retrieved` 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}
160	{message}
302	The retrieved folder did not contain the required stdout output file.
310	An exception was raised while reading the `stdout` file: {exception}
311	An exception was raised while parsing the `stdout` file: {exception}
312	The stdout output file was incomplete probably because the calculation got interrupted.

quantumespresso.neb

Nudged Elastic Band code (neb.x) of Quantum ESPRESSO distribution.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	NEB-specific input parameters
`pw`	true	`Data`
`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.
`images`	false	`TrajectoryData, NoneType`	Ordered trajectory of all NEB images along the reaction path, includinginitial, intermediate, and final configurations.
`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`	An optional working directory of a previously completed calculation to restart from.
`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`	Optional parameters to affect the way the calculation job and the parsing are performed.

Output	Required	Valid types	Description
`output_mep`	true	`ArrayData`	The original and interpolated energy profiles along the minimum-energy path (mep)
`output_parameters`	true	`Dict`	The output parameters dictionary of the NEB calculation
`output_trajectory`	true	`TrajectoryData`
`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`.
`iteration_array`	false	`ArrayData`
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
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.
100	The process did not have the required `retrieved` 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}
160	{message}
303	The required XML file is not present in the retrieved folder.
304	The retrieved folder contained multiple XML files.
305	Both the stdout and XML output files could not be read or parsed.
310	The stdout output file could not be read.
320	The XML output file could not be read.
321	The XML output file could not be parsed.
322	The XML output file has an unsupported format.
350	The parser raised an unexpected exception: {exception}
400	The calculation stopped prematurely because it ran out of walltime.
410	The electronic minimization cycle did not reach self-consistency.
461	The code failed with negative dexx in the exchange calculation.
462	The code failed during the cholesky factorization.
463	Too many bands failed to converge during the diagonalization.
464	The S matrix was found to be not positive definite.
465	The `zhegvd` failed in the PPCG diagonalization.
466	The `[Q, R] = qr(X, 0)` failed in the PPCG diagonalization.
467	The eigenvector failed to converge.
468	The factorization in the Broyden routine failed.
502	The NEB minimization cycle did not converge after the maximum number of steps.
503	The NEB minimization cycle did not finish because the calculation was interrupted but a partial trajectory and output structure was successfully parsed which can be used for a restart.

quantumespresso.open_grid

``CalcJob`` implementation for the ``open_grid.x`` code of Quantum ESPRESSO.

Input	Required	Valid types	Description
`parent_folder`	true	`RemoteData, FolderData`	The output folder of a completed `PwCalculation` on an irreducible Brillouin zone
`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`	Parameters for the namelists in the input file.
`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`	Use an additional node for special settings

Output	Required	Valid types	Description
`kpoints`	true	`KpointsData`	The explicit list of kpoints of the unfolded kmesh
`kpoints_mesh`	true	`KpointsData`	The dimensions of the unfolded kmesh
`output_parameters`	true	`Dict`
`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 status	Message
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}
160	{message}
300	The retrieved folder data node could not be accessed.
302	The retrieved folder did not contain the required stdout output file.
310	An exception was raised while reading the `stdout` file: {exception}
311	An exception was raised while parsing the `stdout` file: {exception}
312	The stdout output file was incomplete probably because the calculation got interrupted.
312	Found rotation or fractional translation not compatible with FFT grid.
350	Mismatch between kmesh dimensions and number of kpoints.

quantumespresso.ph

`CalcJob` implementation for the ph.x code of Quantum ESPRESSO.

Input	Required	Valid types	Description
`parameters`	true	`Dict`
`parent_folder`	true	`RemoteData`	the folder of a completed `PwCalculation`
`qpoints`	true	`KpointsData`	qpoint mesh
`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.
`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`

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`
`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 status	Message
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.
100	The process did not have the required `retrieved` 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}
160	{message}
302	The retrieved folder did not contain the required stdout output file.
305	Both the stdout and XML output files could not be read or parsed.
310	The stdout output file could not be read.
311	The stdout output file could not be parsed.
312	The stdout output file was incomplete probably because the calculation got interrupted.
350	The parser raised an unexpected exception: {exception}
360	The FFT grid is incompatible with the detected symmetries. Try using the lattice-specific `ibrav` != 0 in the parent `pw.x` calculation.
361	The representation found seems to be wrong according to the detected symmetries. Try using the lattice-specific `ibrav` != 0 in the parent `pw.x` calculation.
400	The calculation stopped prematurely because it ran out of walltime.
410	The minimization cycle did not reach self-consistency.
462	The code failed during the cholesky factorization.

quantumespresso.pp

`CalcJob` implementation for the pp.x code of Quantum ESPRESSO.

Input	Required	Valid types	Description
`parameters`	true	`Dict`	Use a node that specifies the input parameters for the namelists
`parent_folder`	true	`RemoteData, FolderData`	Output folder of a completed `PwCalculation`
`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.
`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`	Optional parameters to affect the way the calculation job is performed.

Output	Required	Valid types	Description
`output_data`	true	`ArrayData`
`output_data_multiple`	true	`ArrayData`
`output_parameters`	true	`Dict`
`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 status	Message
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.
100	The process did not have the required `retrieved` 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}
160	{message}
301	The retrieved temporary folder could not be accessed.
302	The retrieved folder did not contain the required stdout output file.
303	The parent folder did not contain the required XML output file.
310	The stdout output file could not be read.
311	The stdout output file could not be parsed.
312	The stdout output file was incomplete.
330	The formatted data output file `{filename}` was not present in the retrieved (temporary) folder.
331	The formatted data output file `{filename}` could not be read.
332	The data file format is not supported by the parser
333	The formatted data output file `{filename}` could not be parsed: {exception}
340	The calculation stopped prematurely because it ran out of walltime but the job was killed by the scheduler before the files were safely written to disk for a potential restart.
350	The parser raised an unexpected exception: {exception}

quantumespresso.projwfc

`CalcJob` implementation for the projwfc.x code of Quantum ESPRESSO. Projwfc.x code of the Quantum ESPRESSO distribution, handles the the computation of projections of bloch wavefunctions onto atomic orbitals. <Psi(n,k) | Y(theta,phi)R(r) >. For more information, refer to http://www.quantum-espresso.org/

Input	Required	Valid types	Description
`parent_folder`	true	`RemoteData, FolderData`	The output folder of a pw.x calculation
`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`	Parameters for the namelists in the input file.
`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`	Use an additional node for special settings

Output	Required	Valid types	Description
`Dos`	true	`XyData`	Total DOS
`output_parameters`	true	`Dict`
`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`.
`Ldos`	false	`XyData`	LDOS for each box in same XyData node
`Pdos`	false	`XyData`	Total Projected DOS (on all orbitals or on all boxes if LDOS)
`bands`	false	`BandsData`
`bands_down`	false	`BandsData`
`bands_up`	false	`BandsData`
`projections`	false	`ProjectionData`
`projections_down`	false	`ProjectionData`
`projections_up`	false	`ProjectionData`
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
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.
100	The process did not have the required `retrieved` 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}
160	{message}
301	The retrieved temporary folder could not be accessed.
302	The retrieved folder did not contain the required stdout output file.
303	The retrieved folder did not contain the required XML file.
310	The stdout output file could not be read.
311	The stdout output file could not be parsed.
312	The stdout output file was incomplete probably because the calculation got interrupted.
320	The XML output file could not be read.
321	The XML output file could not be parsed.
322	The XML output file has an unsupported format.
330	The pdos_tot file could not be read from the retrieved folder.
331	The ldos_boxes file could not be read from the retrieved folder.
332	The pdos_tot file is missing from the retrieved folder.
333	The ldos_boxes file is missing from the retrieved folder.
340	An exception was raised parsing bands and projections.
350	The parser raised an unexpected exception: {exception}

quantumespresso.pw

`CalcJob` implementation for the pw.x code of Quantum ESPRESSO.

Input	Required	Valid types	Description
`kpoints`	true	`KpointsData`	kpoint mesh or kpoint path
`parameters`	true	`Dict`	The input parameters that are to be used to construct the input file.
`pseudos`	true	`UpfData, UpfData`	A mapping of `UpfData` nodes onto the kind name to which they should apply.
`structure`	true	`StructureData`	The input structure.
`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.
`hubbard_file`	false	`SinglefileData, NoneType`	SinglefileData node containing the output Hubbard parameters from a HpCalculation
`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.
`parallelization`	false	`Dict, NoneType`	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.
`parent_folder`	false	`RemoteData, NoneType`	An optional working directory of a previously completed calculation to restart from.
`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`	Optional parameters to affect the way the calculation job and the parsing are performed.
`vdw_table`	false	`SinglefileData, NoneType`	Optional van der Waals table contained in a `SinglefileData`.

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`	The `output_parameters` output node of the successful calculation.
`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`.
`output_atomic_occupations`	false	`Dict`
`output_band`	false	`BandsData`	The `output_band` output node of the successful calculation if present.
`output_kpoints`	false	`KpointsData`
`output_structure`	false	`StructureData`	The `output_structure` output node of the successful calculation if present.
`output_trajectory`	false	`TrajectoryData`
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
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.
100	The process did not have the required `retrieved` 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}
160	{message}
301	The retrieved temporary folder could not be accessed.
302	The retrieved folder did not contain the required stdout output file.
303	The retrieved folder did not contain the required XML file.
304	The retrieved folder contained multiple XML files.
305	Both the stdout and XML output files could not be read or parsed.
310	The stdout output file could not be read.
311	The stdout output file could not be parsed.
312	The stdout output file was incomplete probably because the calculation got interrupted.
320	The XML output file could not be read.
321	The XML output file could not be parsed.
322	The XML output file has an unsupported format.
340	The calculation stopped prematurely because it ran out of walltime but the job was killed by the scheduler before the files were safely written to disk for a potential restart.
350	The parser raised an unexpected exception: {exception}
360	The code failed in finding a valid reciprocal lattice vector.
400	The calculation stopped prematurely because it ran out of walltime.
410	The electronic minimization cycle did not reach self-consistency.
461	The code failed with negative dexx in the exchange calculation.
462	The code failed during the cholesky factorization.
463	Too many bands failed to converge during the diagonalization.
464	The S matrix was found to be not positive definite.
465	The `zhegvd` failed in the PPCG diagonalization.
466	The `[Q, R] = qr(X, 0)` failed in the PPCG diagonalization.
467	The eigenvector failed to converge.
468	The factorization in the Broyden routine failed.
481	The k-point parallelization "npools" is too high, some nodes have no k-points.
500	The ionic minimization cycle did not converge for the given thresholds.
501	The ionic minimization cycle converged but the thresholds are exceeded in the final SCF.
502	The ionic minimization cycle did not converge after the maximum number of steps.
503	The ionic minimization cycle did not finish because the calculation was interrupted but a partial trajectory and output structure was successfully parsed which can be used for a restart.
510	The electronic minimization cycle failed during an ionic minimization cycle.
511	The ionic minimization cycle converged, but electronic convergence was not reached in the final SCF.
520	The ionic minimization cycle terminated prematurely because of two consecutive failures in the BFGS algorithm.
521	The ionic minimization cycle terminated prematurely because of two consecutive failures in the BFGS algorithm and electronic convergence failed in the final SCF.
531	The difference between the total charge and the number of electrons exceeds the threshold. Smearing might be required, check the output file for details.
541	The variable cell optimization broke the symmetry of the k-points.
542	The cell relaxation caused a significant volume contraction and there is not enough space allocated for radial FFT.
710	The electronic minimization cycle did not reach self-consistency, but `scf_must_converge` is `False` and/or `electron_maxstep` is 0.

quantumespresso.pw2gw

`CalcJob` implementation for the pw2gw.x code of Quantum ESPRESSO.

Input	Required	Valid types	Description
`parent_folder`	true	`RemoteData`	Output folder of a completed `PwCalculation`
`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`	Parameters for the namelists in the input file.
`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`	Use an additional node for special settings

Output	Required	Valid types	Description
`eps`	true	`ArrayData`	The `eps` output node containing 5 arrays `energy`, `epsX`, `epsY`, `epsZ`, `epsTOT`
`output_parameters`	true	`Dict`	The `output_parameters` output node of the successful calculation.`
`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 status	Message
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.
100	The process did not have the required `retrieved` 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}
160	{message}
302	The retrieved folder did not contain the required stdout output file.
305	The eps*.dat output files could not be read or parsed.
310	An exception was raised while reading the `stdout` file: {exception}
311	An exception was raised while parsing the `stdout` file: {exception}
312	The stdout output file was incomplete probably because the calculation got interrupted.
330	The eps*.dat output files do not have the expected shape (N, 2).
331	The eps*.dat output files contains different values of energies.
350	The parser raised an unexpected exception: {exception}

quantumespresso.pw2wannier90

`CalcJob` implementation for the pw2wannier.x code of Quantum ESPRESSO. For more information, refer to http://www.quantum-espresso.org/ and http://www.wannier.org/

Input	Required	Valid types	Description
`nnkp_file`	true	`SinglefileData`	A SinglefileData containing the .nnkp file generated by wannier90.x -pp
`parent_folder`	true	`RemoteData, FolderData`	The output folder of a pw.x calculation
`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.
`external_projectors_list`	false	`Dict, NoneType`	Dict of projectors with kind name and element symbol.
`external_projectors_path`	false	`RemoteData, NoneType`	Path to the external projectors.
`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`	Parameters for the namelists in the input file.
`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`	Use an additional node for special settings

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`
`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 status	Message
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.
100	The process did not have the required `retrieved` 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}
160	{message}
302	The retrieved folder did not contain the required stdout output file.
310	An exception was raised while reading the `stdout` file: {exception}
311	An exception was raised while parsing the `stdout` file: {exception}
312	The stdout output file was incomplete probably because the calculation got interrupted.
340	Encountered a generic error message
350	The parser raised an unexpected exception: {exception}

quantumespresso.pwimmigrant

Create a PwCalculation object that can be used to import old jobs. This is a sublass of aiida_quantumespresso.calculations.PwCalculation with slight modifications to some of the class variables and additional methods that a. parse the job's input file to create the calculation's input nodes that would exist if the calculation were submitted using AiiDa, b. bypass the functions of the daemon, and prepare the node's attributes such that all the processes (copying of the files to the repository, results parsing, ect.) can be performed .. note:: The keyword arguments of PwCalculation are also available. :param remote_workdir: Absolute path to the directory where the job was run. The transport of the computer you link ask input to the calculation is the transport that will be used to retrieve the calculation's files. Therefore, ``remote_workdir`` should be the absolute path to the job's directory on that computer. :type remote_workdir: str :param input_file_name: The file name of the job's input file. :type input_file_name: str :param output_file_name: The file name of the job's output file (i.e. the file containing the stdout of QE). :type output_file_name: str

Input	Required	Valid types	Description
`kpoints`	true	`KpointsData`	kpoint mesh or kpoint path
`parameters`	true	`Dict`	The input parameters that are to be used to construct the input file.
`pseudos`	true	`UpfData, UpfData`	A mapping of `UpfData` nodes onto the kind name to which they should apply.
`structure`	true	`StructureData`	The input structure.
`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.
`hubbard_file`	false	`SinglefileData, NoneType`	SinglefileData node containing the output Hubbard parameters from a HpCalculation
`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.
`parallelization`	false	`Dict, NoneType`	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.
`parent_folder`	false	`RemoteData, NoneType`	An optional working directory of a previously completed calculation to restart from.
`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`	Optional parameters to affect the way the calculation job and the parsing are performed.
`vdw_table`	false	`SinglefileData, NoneType`	Optional van der Waals table contained in a `SinglefileData`.

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`	The `output_parameters` output node of the successful calculation.
`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`.
`output_atomic_occupations`	false	`Dict`
`output_band`	false	`BandsData`	The `output_band` output node of the successful calculation if present.
`output_kpoints`	false	`KpointsData`
`output_structure`	false	`StructureData`	The `output_structure` output node of the successful calculation if present.
`output_trajectory`	false	`TrajectoryData`
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
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.
100	The process did not have the required `retrieved` 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}
160	{message}
301	The retrieved temporary folder could not be accessed.
302	The retrieved folder did not contain the required stdout output file.
303	The retrieved folder did not contain the required XML file.
304	The retrieved folder contained multiple XML files.
305	Both the stdout and XML output files could not be read or parsed.
310	The stdout output file could not be read.
311	The stdout output file could not be parsed.
312	The stdout output file was incomplete probably because the calculation got interrupted.
320	The XML output file could not be read.
321	The XML output file could not be parsed.
322	The XML output file has an unsupported format.
340	The calculation stopped prematurely because it ran out of walltime but the job was killed by the scheduler before the files were safely written to disk for a potential restart.
350	The parser raised an unexpected exception: {exception}
360	The code failed in finding a valid reciprocal lattice vector.
400	The calculation stopped prematurely because it ran out of walltime.
410	The electronic minimization cycle did not reach self-consistency.
461	The code failed with negative dexx in the exchange calculation.
462	The code failed during the cholesky factorization.
463	Too many bands failed to converge during the diagonalization.
464	The S matrix was found to be not positive definite.
465	The `zhegvd` failed in the PPCG diagonalization.
466	The `[Q, R] = qr(X, 0)` failed in the PPCG diagonalization.
467	The eigenvector failed to converge.
468	The factorization in the Broyden routine failed.
481	The k-point parallelization "npools" is too high, some nodes have no k-points.
500	The ionic minimization cycle did not converge for the given thresholds.
501	The ionic minimization cycle converged but the thresholds are exceeded in the final SCF.
502	The ionic minimization cycle did not converge after the maximum number of steps.
503	The ionic minimization cycle did not finish because the calculation was interrupted but a partial trajectory and output structure was successfully parsed which can be used for a restart.
510	The electronic minimization cycle failed during an ionic minimization cycle.
511	The ionic minimization cycle converged, but electronic convergence was not reached in the final SCF.
520	The ionic minimization cycle terminated prematurely because of two consecutive failures in the BFGS algorithm.
521	The ionic minimization cycle terminated prematurely because of two consecutive failures in the BFGS algorithm and electronic convergence failed in the final SCF.
531	The difference between the total charge and the number of electrons exceeds the threshold. Smearing might be required, check the output file for details.
541	The variable cell optimization broke the symmetry of the k-points.
542	The cell relaxation caused a significant volume contraction and there is not enough space allocated for radial FFT.
710	The electronic minimization cycle did not reach self-consistency, but `scf_must_converge` is `False` and/or `electron_maxstep` is 0.

quantumespresso.q2r

`CalcJob` implementation for the q2r.x code of Quantum ESPRESSO.

Input	Required	Valid types	Description
`parent_folder`	true	`RemoteData, FolderData`
`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`	Parameters for the namelists in the input file.
`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`	Use an additional node for special settings

Output	Required	Valid types	Description
`force_constants`	true	`ForceConstantsData`
`output_parameters`	true	`Dict`
`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 status	Message
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.
100	The process did not have the required `retrieved` 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}
160	{message}
302	The retrieved folder did not contain the required stdout output file.
310	An exception was raised while reading the `stdout` file: {exception}
311	An exception was raised while parsing the `stdout` file: {exception}
312	The stdout output file was incomplete probably because the calculation got interrupted.
330	The force constants file could not be read.

quantumespresso.seekpath_structure_analysis

class: aiida_quantumespresso.calculations.functions.seekpath_structure_analysis:seekpath_structure_analysis

Primitivize the structure with SeeKpath and generate the high symmetry k-point path through its Brillouin zone. This calcfunction will take a structure and pass it through SeeKpath to get the normalized primitive cell and the path of high symmetry k-points through its Brillouin zone. Note that the returned primitive cell may differ from the original structure in which case the k-points are only congruent with the primitive cell. The keyword arguments can be used to specify various Seekpath parameters, such as: with_time_reversal: True reference_distance: 0.025 recipe: 'hpkot' threshold: 1e-07 symprec: 1e-05 angle_tolerance: -1.0 Note that exact parameters that are available and their defaults will depend on your Seekpath version.

Input	Required	Valid types	Description
`structure`	true	`Data`
`metadata`	false

Exit status	Message
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.

Data node types aiida.data

quantumespresso.force_constants
aiida_quantumespresso.data.force_constants:ForceConstantsData
quantumespresso.hubbard_structure
aiida_quantumespresso.data.hubbard_structure:HubbardStructureData

CalcJob parsers aiida.parsers

quantumespresso.bands
aiida_quantumespresso.parsers.bands:BandsParser
quantumespresso.cp
aiida_quantumespresso.parsers.cp:CpParser
quantumespresso.dos
aiida_quantumespresso.parsers.dos:DosParser
quantumespresso.matdyn
aiida_quantumespresso.parsers.matdyn:MatdynParser
quantumespresso.neb
aiida_quantumespresso.parsers.neb:NebParser
quantumespresso.open_grid
aiida_quantumespresso.parsers.open_grid:OpenGridParser
quantumespresso.ph
aiida_quantumespresso.parsers.ph:PhParser
quantumespresso.pp
aiida_quantumespresso.parsers.pp:PpParser
quantumespresso.projwfc
aiida_quantumespresso.parsers.projwfc:ProjwfcParser
quantumespresso.pw
aiida_quantumespresso.parsers.pw:PwParser
quantumespresso.pw2gw
aiida_quantumespresso.parsers.pw2gw:Pw2gwParser
quantumespresso.pw2wannier90
aiida_quantumespresso.parsers.pw2wannier90:Pw2wannier90Parser
quantumespresso.q2r
aiida_quantumespresso.parsers.q2r:Q2rParser

aiida.tools.calculations aiida.tools.calculations

quantumespresso.pw
aiida_quantumespresso.tools.calculations.pw:PwCalculationTools

aiida.tools.data.orbitals aiida.tools.data.orbitals

noncollinearhydrogen
aiida_quantumespresso.tools.data.orbital.noncollinearhydrogen:NoncollinearHydrogenOrbital
spinorbithydrogen
aiida_quantumespresso.tools.data.orbital.spinorbithydrogen:SpinorbitHydrogenOrbital

WorkChains and work functions aiida.workflows

quantumespresso.bands.base

Workchain to run a Quantum ESPRESSO bands.x calculation with automated error handling and restarts.

Input	Required	Valid types	Description
`bands`	true	`Data`
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation jobs will be cleaned at the end of execution.
`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.
`max_iterations`	false	`Int`	Maximum number of iterations the work chain will restart the process to finish successfully.
`metadata`	false
`on_unhandled_failure`	false	`Str, NoneType`	Action to take when an unhandled failure occurs. Options: "abort" (default, fail immediately), "pause" (pause the workchain for inspection), "restart_once" (restart once then abort), "restart_and_pause" (restart once then pause if still failing).
`pause_on_max_iterations`	false	`Bool, NoneType`	If True, pause the workchain for inspection when max_iterations is reached (either globally or for a specific handler) instead of aborting. When resumed, iteration counters are reset to zero.

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`
`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 status	Message
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.
300	[deprecated] The calculation failed with an unrecoverable error.
301	The sub process excepted.
302	The sub process was killed.
401	The maximum number of iterations was exceeded.
402	The process failed with an unhandled failure.

quantumespresso.matdyn.base

Workchain to run a Quantum ESPRESSO matdyn.x calculation with automated error handling and restarts.

Input	Required	Valid types	Description
`matdyn`	true	`Data`
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation jobs will be cleaned at the end of execution.
`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.
`max_iterations`	false	`Int`	Maximum number of iterations the work chain will restart the process to finish successfully.
`metadata`	false
`on_unhandled_failure`	false	`Str, NoneType`	Action to take when an unhandled failure occurs. Options: "abort" (default, fail immediately), "pause" (pause the workchain for inspection), "restart_once" (restart once then abort), "restart_and_pause" (restart once then pause if still failing).
`pause_on_max_iterations`	false	`Bool, NoneType`	If True, pause the workchain for inspection when max_iterations is reached (either globally or for a specific handler) instead of aborting. When resumed, iteration counters are reset to zero.

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`
`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`.
`output_phonon_bands`	false	`BandsData`
`output_phonon_dos`	false	`XyData`
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
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.
300	[deprecated] The calculation failed with an unrecoverable error.
301	The sub process excepted.
302	The sub process was killed.
401	The maximum number of iterations was exceeded.
402	The process failed with an unhandled failure.

quantumespresso.neb.base

Workchain to run a Quantum ESPRESSO neb.x calculation with automated error handling and restarts.

Input	Required	Valid types	Description
`neb`	true	`Data`
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation jobs will be cleaned at the end of execution.
`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.
`kpoints`	false	`KpointsData, NoneType`	An explicit k-points list or mesh. Either this or `kpoints_distance` has to be provided.
`kpoints_distance`	false	`Float, NoneType`	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`	false	`Bool, NoneType`	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`	false	`Int`	Maximum number of iterations the work chain will restart the process to finish successfully.
`metadata`	false
`on_unhandled_failure`	false	`Str, NoneType`	Action to take when an unhandled failure occurs. Options: "abort" (default, fail immediately), "pause" (pause the workchain for inspection), "restart_once" (restart once then abort), "restart_and_pause" (restart once then pause if still failing).
`pause_on_max_iterations`	false	`Bool, NoneType`	If True, pause the workchain for inspection when max_iterations is reached (either globally or for a specific handler) instead of aborting. When resumed, iteration counters are reset to zero.

Output	Required	Valid types	Description
`output_mep`	true	`ArrayData`	The original and interpolated energy profiles along the minimum-energy path (mep)
`output_parameters`	true	`Dict`	The output parameters dictionary of the NEB calculation
`output_trajectory`	true	`TrajectoryData`
`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`.
`iteration_array`	false	`ArrayData`
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
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.
202	Neither the `kpoints` nor the `kpoints_distance` input was specified.
300	The calculation failed with an unidentified unrecoverable error.
301	The sub process excepted.
302	The sub process was killed.
310	The calculation failed with a known unrecoverable error.
401	The maximum number of iterations was exceeded.
402	The process failed with an unhandled failure.

quantumespresso.pdos

A WorkChain to compute Total & Partial Density of States of a structure, using Quantum Espresso.

Input	Required	Valid types	Description
`dos`	true	`Data`	Input parameters for the `dos.x` calculation. Note that the `emin`, `emax` and `deltae` values have to match with those in the `projwfc` inputs.
`nscf`	true	`Data`	Inputs for the `PwBaseWorkChain` of the `nscf` calculation.
`projwfc`	true	`Data`	Input parameters for the `projwfc.x` calculation. Note that the `emin`, `emax` and `deltae` values have to match with those in the `dos` inputs.
`structure`	true	`StructureData`	The input structure.
`clean_workdir`	false	`Bool`	If ``True``, work directories of all called calculation will be cleaned at the end of execution.
`dry_run`	false	`Bool, NoneType`	Terminate workchain steps before submitting calculations (test purposes only).
`energy_range_vs_fermi`	false	`List, NoneType`	Energy range with respect to the Fermi level that should be covered in DOS and PROJWFC calculation.If not specified but emin and emax are specified in the input parameters, these values will be used.Otherwise, the default values are extracted from the NSCF calculation.
`metadata`	false
`nbands_factor`	false	`Float, NoneType`	The number of bands for the NSCF calculation is that used for the SCF multiplied by this factor.
`scf`	false	`Data`	Inputs for the `PwBaseWorkChain` of the `scf` calculation.
`serial_clean`	false	`Bool, NoneType`	If ``True``, calculations will be run in serial, and work directories will be cleaned before the next step.

Output	Required	Valid types	Description
`dos`	true
`nscf`	true
`projwfc`	true

Exit status	Message
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.
202	Neither the `kpoints` nor the `kpoints_distance` input was specified for base or nscf namespaces.
401	the SCF sub process failed
402	the NSCF sub process failed
403	the DOS sub process failed
404	the PROJWFC sub process failed
404	both the DOS and PROJWFC sub process failed
405	Cannot specify both `nbands_factor` and `nscf.pw.parameters.SYSTEM.nbnd`.

quantumespresso.ph.base

Workchain to run a Quantum ESPRESSO ph.x calculation with automated error handling and restarts.

Input	Required	Valid types	Description
`ph`	true	`Data`
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation jobs will be cleaned at the end of execution.
`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.
`max_iterations`	false	`Int`	Maximum number of iterations the work chain will restart the process to finish successfully.
`metadata`	false
`on_unhandled_failure`	false	`Str, NoneType`	Action to take when an unhandled failure occurs. Options: "abort" (default, fail immediately), "pause" (pause the workchain for inspection), "restart_once" (restart once then abort), "restart_and_pause" (restart once then pause if still failing).
`only_initialization`	false	`Bool`
`pause_on_max_iterations`	false	`Bool, NoneType`	If True, pause the workchain for inspection when max_iterations is reached (either globally or for a specific handler) instead of aborting. When resumed, iteration counters are reset to zero.
`qpoints`	false	`KpointsData, NoneType`	An explicit qpoints list or mesh. Either this or `qpoints_distance` should to be provided.
`qpoints_distance`	false	`Float, NoneType`	The minimum desired distance in 1/Å between qpoints in reciprocal space. The explicit qpoints will be generated automatically by a calculation function based on the input structure.
`qpoints_force_parity`	false	`Bool, NoneType`	Optional input when constructing the qpoints based on a desired `qpoints_distance`. Setting this to `True` will force the qpoint mesh to have an even number of points along each lattice vector except for any non-periodic directions.

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`
`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 status	Message
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.
204	The `metadata.options` did not specify both `resources.num_machines` and `max_wallclock_seconds`. This exit status has been deprecated as the check it corresponded to was incorrect.
300	The calculation failed with an unrecoverable error.
301	The sub process excepted.
302	The sub process was killed.
401	The maximum number of iterations was exceeded.
401	The work chain failed to merge the q-points data from multiple `PhCalculation`s because not all q-points were parsed.
402	The process failed with an unhandled failure.

quantumespresso.pw.bands

Workchain to compute a band structure for a given structure using Quantum ESPRESSO pw.x. The logic for the computation of various parameters for the BANDS step is as follows: Number of bands: One can specify the number of bands to be used in the BANDS step either directly through the input parameters `bands.pw.parameters.SYSTEM.nbnd` or through `nbands_factor`. Note that specifying both is not allowed. When neither is specified nothing will be set by the work chain and the default of Quantum ESPRESSO will end up being used. If the `nbands_factor` is specified the maximum value of the following values will be used: * `nbnd` of the preceding SCF calculation * 0.5 * nelectrons * nbands_factor * 0.5 * nelectrons + 4 Kpoints: There are three options; specify either an existing `KpointsData` through `bands_kpoints`, or specify the `bands_kpoints_distance`, or specify neither. For the former those exact kpoints will be used for the BANDS step. In the two other cases, the structure will first be normalized using SeekPath and the path along high-symmetry k-points will be generated on that structure. The distance between kpoints for the path will be equal to that of `bands_kpoints_distance` or the SeekPath default if not specified.

Input	Required	Valid types	Description
`bands`	true	`Data`	Inputs for the `PwBaseWorkChain` for the BANDS calculation.
`scf`	true	`Data`	Inputs for the `PwBaseWorkChain` for the SCF calculation.
`structure`	true	`StructureData`	The inputs structure.
`bands_kpoints`	false	`KpointsData, NoneType`	Explicit kpoints to use for the BANDS calculation. Specify either this or `bands_kpoints_distance`.
`bands_kpoints_distance`	false	`Float, NoneType`	Minimum kpoints distance for the BANDS calculation. Specify either this or `bands_kpoints`.
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation will be cleaned at the end of execution.
`metadata`	false
`nbands_factor`	false	`Float, NoneType`	The number of bands for the BANDS calculation is that used for the SCF multiplied by this factor.

Output	Required	Valid types	Description
`band_parameters`	true	`Dict`	The output parameters of the BANDS `PwBaseWorkChain`.
`band_structure`	true	`BandsData`	The computed band structure.
`scf_parameters`	true	`Dict`	The output parameters of the SCF `PwBaseWorkChain`.
`primitive_structure`	false	`StructureData`	The normalized and primitivized structure for which the bands are computed.
`seekpath_parameters`	false	`Dict`	The parameters used in the SeeKpath call to normalize the input or relaxed structure.

Exit status	Message
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.
201	Cannot specify both `nbands_factor` and `bands.pw.parameters.SYSTEM.nbnd`.
202	Cannot specify both `bands_kpoints` and `bands_kpoints_distance`.
401	[deprecated] The PwRelaxWorkChain sub process failed
402	The scf PwBasexWorkChain sub process failed
403	The bands PwBasexWorkChain sub process failed

quantumespresso.pw.base

Workchain to run a Quantum ESPRESSO pw.x calculation with automated error handling and restarts.

Input	Required	Valid types	Description
`pw`	true	`Data`
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation jobs will be cleaned at the end of execution.
`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.
`kpoints`	false	`KpointsData, NoneType`	An explicit k-points list or mesh. Either this or `kpoints_distance` has to be provided.
`kpoints_distance`	false	`Float, NoneType`	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`	false	`Bool, NoneType`	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`	false	`Int`	Maximum number of iterations the work chain will restart the process to finish successfully.
`metadata`	false
`on_unhandled_failure`	false	`Str, NoneType`	Action to take when an unhandled failure occurs. Options: "abort" (default, fail immediately), "pause" (pause the workchain for inspection), "restart_once" (restart once then abort), "restart_and_pause" (restart once then pause if still failing).
`pause_on_max_iterations`	false	`Bool, NoneType`	If True, pause the workchain for inspection when max_iterations is reached (either globally or for a specific handler) instead of aborting. When resumed, iteration counters are reset to zero.

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`	The `output_parameters` output node of the successful calculation.
`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`.
`output_atomic_occupations`	false	`Dict`
`output_band`	false	`BandsData`	The `output_band` output node of the successful calculation if present.
`output_kpoints`	false	`KpointsData`
`output_structure`	false	`StructureData`	The `output_structure` output node of the successful calculation if present.
`output_trajectory`	false	`TrajectoryData`
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
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.
201	The explicit `pseudos` or `pseudo_family` could not be used to get the necessary pseudos.
202	Neither the `kpoints` nor the `kpoints_distance` input was specified.
203	Neither the `options` nor `automatic_parallelization` input was specified. This exit status has been deprecated as the check it corresponded to was incorrect.
204	The `metadata.options` did not specify both `resources.num_machines` and `max_wallclock_seconds`. This exit status has been deprecated as the check it corresponded to was incorrect.
210	Required key for `automatic_parallelization` was not specified.This exit status has been deprecated as the automatic parallellization feature was removed.
211	Unrecognized keys were specified for `automatic_parallelization`.This exit status has been deprecated as the automatic parallellization feature was removed.
300	[deprecated] The calculation failed with an unidentified unrecoverable error.
301	The sub process excepted.
302	The sub process was killed.
310	The calculation failed with a known unrecoverable error.
320	The initialization calculation failed.
401	The maximum number of iterations was exceeded.
402	The process failed with an unhandled failure.
501	Then ionic minimization cycle converged but the thresholds are exceeded in the final SCF.
710	The electronic minimization cycle did not reach self-consistency, but `scf_must_converge` is `False` and/or `electron_maxstep` is 0.

quantumespresso.pw.relax

Workchain to relax a structure using Quantum ESPRESSO pw.x.

Input	Required	Valid types	Description
`base_relax`	true	`Data`	Inputs for the `PwBaseWorkChain` for the main relax loop.
`structure`	true	`StructureData`	The inputs structure.
`base_init_relax`	false	`Data`	Inputs for the `PwBaseWorkChain` that runs an initial geometry optimization, typically with looserprecision settings to find a geometry that is already closer to the final one quickly.
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation will be cleaned at the end of execution.
`max_meta_convergence_iterations`	false	`Int`	The maximum number of variable cell relax iterations in the meta convergence cycle.
`meta_convergence`	false	`Bool`	If `True` the workchain will perform a meta-convergence, checking for Pulay stresses and k-point mesh density after each relaxation.
`metadata`	false

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`	The `output_parameters` output node of the successful calculation.
`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`.
`output_atomic_occupations`	false	`Dict`
`output_band`	false	`BandsData`	The `output_band` output node of the successful calculation if present.
`output_kpoints`	false	`KpointsData`
`output_structure`	false	`StructureData`	The successfully relaxed structure.
`output_trajectory`	false	`TrajectoryData`
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
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.
400	The maximum number of meta convergence iterations was exceeded.
401	the relax `PwBaseWorkChain` sub process failed
402	the final scf PwBaseWorkChain sub process failed (deprecated since the final SCF has been removed)
403	the initial relaxation `PwBaseWorkChain` sub process failed

quantumespresso.q2r.base

Workchain to run a Quantum ESPRESSO q2r.x calculation with automated error handling and restarts.

Input	Required	Valid types	Description
`q2r`	true	`Data`
`clean_workdir`	false	`Bool`	If `True`, work directories of all called calculation jobs will be cleaned at the end of execution.
`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.
`max_iterations`	false	`Int`	Maximum number of iterations the work chain will restart the process to finish successfully.
`metadata`	false
`on_unhandled_failure`	false	`Str, NoneType`	Action to take when an unhandled failure occurs. Options: "abort" (default, fail immediately), "pause" (pause the workchain for inspection), "restart_once" (restart once then abort), "restart_and_pause" (restart once then pause if still failing).
`pause_on_max_iterations`	false	`Bool, NoneType`	If True, pause the workchain for inspection when max_iterations is reached (either globally or for a specific handler) instead of aborting. When resumed, iteration counters are reset to zero.

Output	Required	Valid types	Description
`force_constants`	true	`ForceConstantsData`
`output_parameters`	true	`Dict`
`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 status	Message
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.
300	[deprecated] The calculation failed with an unrecoverable error.
301	The sub process excepted.
302	The sub process was killed.
401	The maximum number of iterations was exceeded.
402	The process failed with an unhandled failure.