PdosWorkChain does not work with kresolvedoss True

ccigna · December 9, 2025, 4:04pm

Hello,

I’m trying to run some fat bands, so projwfc.x calculations using the flag kresolveddos = True, when I realized it cannot be set to True in the PdosWorkChain.

Why? Can this flag be added? Or is there any workaround to do this?

Thanks!

Best,

Chiara

t-reents · December 9, 2025, 5:59pm

Hi @ccigna!

Which version of aiida-quantumespresso are you using? Support for kresolveddos was added in v4.16.0.

Important to note, the projections are also always written to the standard output file of QE (per k-point), which are parsed in aiida-quantumespresso. Hence, you could already access them in the projections output before. This might be a reason why this was blocked in the past.

This being said, there is already an existing WorkChain in the aiida-wannier90-workflows repo that allows you to compute the fat bands, even with older versions and without the kresolveddos.

You can find it here:

github.com/aiidateam/aiida-wannier90-workflows

src/aiida_wannier90_workflows/workflows/projwfcbands.py

0778644ad


      
              from aiida_quantumespresso.workflows.pw.bands import (
                  validate_inputs as parent_validate_inputs,
              )
          
              # Call parent validator
              result = parent_validate_inputs(inputs)
              if result is not None:
                  return result
          
          
          class ProjwfcBandsWorkChain(PwBandsWorkChain):
              """WorkChain to compute QE projected band structure for a given structure."""
          
              @classmethod
              def define(cls, spec):
                  """Define the process specification."""
                  super().define(spec)
          
                  spec.expose_inputs(
                      ProjwfcBaseWorkChain,
                      namespace="projwfc",

Hope that helps!

Timo

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PdosWorkChain does not work with kresolvedoss True

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