TutorialΒΆ
Running verification workflows for a given pseudopotential. The complete verification workflow contain a delta factor calculation, a band structure calculation and convergence tests for cohesive energy, phonon frequencies, bands distance and residual pressure.
The required inputs of the verification workflows are pw_code
for
quantumespresso.pw
code node,
ph_code
for quantumespresso.ph
code node
and pseudo
for a UpfData
node which can be imported by:
verdi data upf import <path-to-upf-file>
The delta factor workflow and four convergence workflow are also included in
the aiida.workflow
entry point. Their minimal required inputs are the same
the codes and the pseudopotential upf node. Except for pressure convergence
workflow which need Birch-Murnaghan fit result the V0, B0, B1 as an additional
required input to calculate the residual pressure(TODO: link to the definition).
The others common optional inputs for convergence workflows are 1) the list of energy cutoff of
wavefunction ecutwfc_list
2) the list energy cutoff of charge density ecutrho_list
3) ref_cutoff_pair
which set the wavefunction cutoff and density charge cutoff used
as the reference quantum-espresso pw.x inputs.
The outputs of every subworkflow are included as specific output namespace of the verification workflow. If all subworkflows are running successful and all the convergence are reached within the pre-setting energy cutoff list the outputs would be the following:
Outputs PK Type
--------------------------------- ----- ---------
band_structure
seekpath_band_structure
scf_parameters 27250 Dict
band_parameters 27372 Dict
band_structure 27370 BandsData
scf_parameters 26971 Dict
band_parameters 27039 Dict
band_structure 27037 BandsData
nbands_factor 27410 Float
convergence_bands
output_pseudo_header 26862 Dict
output_convergence_parameters 27505 Dict
xy_data_ecutwfc 27506 XyData
xy_data_ecutrho 27507 XyData
output_parameters 27508 Dict
convergence_cohesive_energy
output_pseudo_header 27813 Dict
output_convergence_parameters 28112 Dict
xy_data_ecutwfc 28113 XyData
xy_data_ecutrho 28114 XyData
output_parameters 28115 Dict
convergence_phonon_frequencies
output_pseudo_header 26860 Dict
output_convergence_parameters 27805 Dict
xy_data_ecutwfc 27806 XyData
xy_data_ecutrho 27807 XyData
output_parameters 27808 Dict
convergence_pressure
output_pseudo_header 27815 Dict
output_convergence_parameters 28108 Dict
xy_data_ecutwfc 28109 XyData
xy_data_ecutrho 28110 XyData
output_parameters 28111 Dict
delta_factor
output_pseudo_header 26858 Dict
output_eos_parameters 27143 Dict
output_birch_murnaghan_fit 27242 Dict
output_parameters 27208 Dict
Otherwise, if some of the convergence workflow not converged, the output_convergence_parameters
will not been given. Or if some subworkflow
not finished ok with exit code 0, you will not see its outputs in the output namespace
of verification workflow.