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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
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
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
For the
wannier90_qp
step, 3 modes to restarteig
fileamn/mmn/eig/...
files bygw2wannier90.py
dis_froz_max
since GW might shift CBM, otherwise difficult to compare with W90@DFT bandschk
file in additional toamn/mmn/eig/...
chk
is binary format, need to callw90chk2chk.x
ingw2wannier90.py
, not very robustamn/mmn/eig/chk
files are large, would take a lot of time to rungw2wannier90.py
eig
eig
file is unsorted, only add GW corrections, band index not changedIn workflow, since aiida<2.0 has no
Enum
type, I implement it asIntEnum
so I can useorm.Int
forspec.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.The text was updated successfully, but these errors were encountered: