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PhononWorkChain: the conv_thr when using protocols refers to unitcell #66

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bastonero opened this issue Apr 19, 2024 · 0 comments
Open

PhononWorkChain: the conv_thr when using protocols refers to unitcell #66

bastonero opened this issue Apr 19, 2024 · 0 comments
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bug Something isn't working priority/nice-to-have

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@bastonero
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When using get_builder_from_protocol, the threshold per atom in

scf:
  meta_parameters:
    conv_thr_per_atom: 1.0e-15

will be used referring to the unitcell, not the supercell. This is due to the fact that we use straight the method of PwBaseWorkChain. A rescale would be desirable, e.g. by using the determinant of the supercell matrix.
@bastonero bastonero added bug Something isn't working priority/nice-to-have labels Apr 19, 2024
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