aiida-quantumespresso calculation#

Commands to launch and interact with calculations.

aiida-quantumespresso calculation [OPTIONS] COMMAND [ARGS]...

launch#

Launch calculations.

aiida-quantumespresso calculation launch [OPTIONS] COMMAND [ARGS]...

cp#

Run a CpCalculation.

aiida-quantumespresso calculation launch cp [OPTIONS]

Options

-X, --code <code>#

Required A single code identified by its ID, UUID or label.

-S, --structure <structure>#

StructureData node.

-F, --pseudo-family <pseudo_family>#

Required Select a pseudopotential family.

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default

1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default

1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default

False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default

False

dos#

Run a DosCalculation.

aiida-quantumespresso calculation launch dos [OPTIONS]

Options

-X, --code <code>#

Required A single code identified by its ID, UUID or label.

-C, --calculation <calculation>#

Required A single calculation identified by its ID or UUID.

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default

1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default

1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default

False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default

False

epw#

Run a EpwCalculation.

aiida-quantumespresso calculation launch epw [OPTIONS]

Options

-X, --code <code>#

Required A single code identified by its ID, UUID or label.

--pw-nscf-parent <pw_nscf_parent>#

The parent pw.x nscf calculation.

--ph-parent <ph_parent>#

The parent ph.x calculation.

-k, --kpoints-mesh <kpoints_mesh>#

The number of points in the kpoint mesh along each basis vector.

Default

6, 6, 6

-q, --qpoints-mesh <qpoints_mesh>#

The number of points in the qpoint mesh along each basis vector.

Default

2, 2, 2

-kf, --kfpoints-mesh <kfpoints_mesh>#

The number of points in the fine kpoint mesh along each basis vector.

Default

6, 6, 6

-qf, --qfpoints-mesh <qfpoints_mesh>#

The number of points in the fine qpoint mesh along each basis vector.

Default

2, 2, 2

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default

1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default

1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default

False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default

False

matdyn#

Run a MatdynCalculation.

aiida-quantumespresso calculation launch matdyn [OPTIONS]

Options

-X, --code <code>#

Required A single code identified by its ID, UUID or label.

-D, --datum <datum>#

Required A ForceConstantsData node produced by a Q2rCalculation

-k, --kpoints-mesh <kpoints_mesh>#

The number of points in the kpoint mesh along each basis vector.

Default

1, 1, 1

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default

1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default

1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default

False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default

False

neb#

Run a NebCalculation.

Note that some parameters are hardcoded.

aiida-quantumespresso calculation launch neb [OPTIONS]

Options

-X, --code <code>#

Required A single code identified by its ID, UUID or label.

-s, --structures <FIRST LAST>#

Required Two StructureData nodes representing the initial and final structures

-I, --num-images <num_images>#

Number of points (images) used to discretize the path

-N, --num-steps <num_steps>#

Maximum number of path optimization steps

-F, --pseudo-family <pseudo_family>#

Required Select a pseudopotential family.

-k, --kpoints-mesh <kpoints_mesh>#

The number of points in the kpoint mesh along each basis vector.

Default

2, 2, 2

-W, --ecutwfc <ecutwfc>#

The plane wave cutoff energy in Ry.

-R, --ecutrho <ecutrho>#

The charge density cutoff energy in Ry.

--smearing <TYPE DEGAUSS>#

Add smeared occupations by specifying the type and amount of smearing.

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default

1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default

1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default

False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default

False

-P, --parent-folder <parent_folder>#

The PK of a parent remote folder (for restarts).

-n, --dry-run#

Perform a dry run.

ph#

Run a PhCalculation.

aiida-quantumespresso calculation launch ph [OPTIONS]

Options

-X, --code <code>#

Required A single code identified by its ID, UUID or label.

-C, --calculation <calculation>#

Required A single calculation identified by its ID or UUID.

-k, --kpoints-mesh <kpoints_mesh>#

The number of points in the kpoint mesh along each basis vector.

Default

1, 1, 1

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default

1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default

1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default

False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default

False

pp#

Run a PpCalculation.

aiida-quantumespresso calculation launch pp [OPTIONS]

Options

-X, --code <code>#

Required A single code identified by its ID, UUID or label.

-C, --calculation <calculation>#

Required A single calculation identified by its ID or UUID.

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default

1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default

1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default

False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default

False

projwfc#

Run a ProjwfcCalculation.

aiida-quantumespresso calculation launch projwfc [OPTIONS]

Options

-X, --code <code>#

Required A single code identified by its ID, UUID or label.

-C, --calculation <calculation>#

Required A single calculation identified by its ID or UUID.

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default

1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default

1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default

False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default

False

pw#

Run a PwCalculation.

aiida-quantumespresso calculation launch pw [OPTIONS]

Options

-X, --code <code>#

Required A single code identified by its ID, UUID or label.

-S, --structure <structure>#

StructureData node.

-F, --pseudo-family <pseudo_family>#

Required Select a pseudopotential family.

-k, --kpoints-mesh <kpoints_mesh>#

The number of points in the kpoint mesh along each basis vector.

Default

2, 2, 2

-W, --ecutwfc <ecutwfc>#

The plane wave cutoff energy in Ry.

-R, --ecutrho <ecutrho>#

The charge density cutoff energy in Ry.

-U, --hubbard-u <KIND MAGNITUDE>...>#

Add a Hubbard U term to a specific kind.

-V, --hubbard-v <SITE SITE TYPE MAGNITUDE>...>#

Add a Hubbard V interaction between two sites.

-H, --hubbard-file <hubbard_file_pk>#

SinglefileData containing Hubbard parameters from a HpCalculation to use as input for Hubbard V.

--starting-magnetization <KIND MAGNITUDE>...>#

Add a starting magnetization to a specific kind.

--smearing <TYPE DEGAUSS>#

Add smeared occupations by specifying the type and amount of smearing.

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default

1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default

1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default

False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default

False

-P, --parent-folder <parent_folder>#

The PK of a parent remote folder (for restarts).

-n, --dry-run#

Perform a dry run.

-z, --calculation-mode <mode>#

Select the calculation mode.

Default

scf

Options

scf | nscf | relax | vc-relax

-u, --unfolded-kpoints#

Unfold the k-points grid to the whole grid without reducing it by symmetry (useful mainly for NSCF).

pw2wannier90#

Run a Pw2wannier90Calculation with some sample parameters and the provided inputs.

aiida-quantumespresso calculation launch pw2wannier90 [OPTIONS]

Options

-X, --code <code>#

Required A single code identified by its ID, UUID or label.

-P, --parent-folder <parent_folder>#

Required RemoteData node containing the output of a PW NSCF calculation.

-S, --nnkp-file <nnkp_file>#

Required SinglefileData containing the .nnkp file generated by a wannier90.x preprocessing.

--scdm-mode <scdm_mode>#

Whether to use the SCDM algorithm to determine the UNK matrices.

Default

no

Options

no | isolated | erfc | gaussian

-u, --write-unk#

Output also the UNK matrices (for real-space plotting of the Wannier functions).

Default

False

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default

1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default

1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default

False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default

False

q2r#

Run a Q2rCalculation.

aiida-quantumespresso calculation launch q2r [OPTIONS]

Options

-X, --code <code>#

Required A single code identified by its ID, UUID or label.

-C, --calculation <calculation>#

Required A single calculation identified by its ID or UUID.

-m, --max-num-machines <max_num_machines>#

The maximum number of machines (nodes) to use for the calculations.

Default

1

-w, --max-wallclock-seconds <max_wallclock_seconds>#

the maximum wallclock time in seconds to set for the calculations.

Default

1800

-i, --with-mpi#

Run the calculations with MPI enabled.

Default

False

-d, --daemon#

Submit the process to the daemon instead of running it locally.

Default

False