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Wannier restart mode #3

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qiaojunfeng opened this issue Apr 25, 2022 · 0 comments
Open

Wannier restart mode #3

qiaojunfeng opened this issue Apr 25, 2022 · 0 comments
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documentation Improvements or additions to documentation

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@qiaojunfeng
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For the wannier90_qp step, 3 modes to restart

  1. rewannierise with the GW-corrected eig file
    • need to sort amn/mmn/eig/... files by gw2wannier90.py
    • need to shift dis_froz_max since GW might shift CBM, otherwise difficult to compare with W90@DFT bands
    • no GW bands to compare band interpolation quality
  2. sort chk file in additional to amn/mmn/eig/...
    • since GW only correct eigval, wavefunction unchanged, the wannier unitary matrices can be left unchanged
    • have more confidence in band interpolation quality
    • if chk is binary format, need to call w90chk2chk.x in gw2wannier90.py, not very robust
    • if amn/mmn/eig/chk files are large, would take a lot of time to run gw2wannier90.py
  3. no sort, only add GW corrections to eig
    • the fastest, and robust
    • results should be the same as 2
    • I think wannier90 only need sorted eigval in the disentanglement step, in the Hamiltonian interpolation, we only Fourier transform the Hamiltonian matrices, no need to force them in order
    • the new eig file is unsorted, only add GW corrections, band index not changed

In workflow, since aiida<2.0 has no Enum type, I implement it as IntEnum so I can use orm.Int for spec.input
https://github.com/epfl-theos/aiida-yambo-wannier90/blob/4457c011fb264ca74c898df31e51ffbfcf3c239c/aiida_yambo_wannier90/common/types.py#L5-L20
https://github.com/epfl-theos/aiida-yambo-wannier90/blob/4457c011fb264ca74c898df31e51ffbfcf3c239c/aiida_yambo_wannier90/calculations/gw2wannier90.py#L62-L68
The current NO_SORT works fine, so I set it as default.

@qiaojunfeng qiaojunfeng added the documentation Improvements or additions to documentation label Apr 25, 2022
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