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.