Run all the preliminary calculations (scf, phonon, nscf, and Wannier90) in the “pw-ph-wann” directory (The input files are adapted from example08 in Wannier90
). Note that there are two separate folders for the Wannier step: spin-up (wann-up) and spin-down (wann-dn). Run qe2pert.x
with flag spin_component='up'
using wannier results from wann-up folder to obtain the ‘prefix’_epr.h5 file for the spin-up subspace (qe2pert-up). Follow similar steps for the spin-down subspace (qe2pert-dn). Run subsequent calculations with perturbo.x
. Results obtained from spin-up ‘prefix’_epr.h5 file show electron-phonon calculations in the spin-up subspace, and the ones obtained from spin-down ‘prefix’_epr.h5 show electron-phonon calculations in the spin-down subspace.
Iron: spin-polarized metal
Directory:
example09-iron/
link
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