Run qe2pert.x and perturbo.x on silicon with spin-orbit coupling
The input files can be found in the directory “pw-ph-wann”. Remember to run scf, nscf and Wannier90 calculations that include spinor-related variables. Once the DFT and DFPT calculations are completed, we run
qe2pert.x to generate ‘prefix’_epwan.h5. In the input file for
qe2pert.x (“qe2pert/pert.in”) the user does not need to specify any spinor-related variables since
qe2pert.x is able to detect that spin-orbit coupling (SOC) was used in DFT. Here is the input file (pert.in):
&qe2pert prefix='si' outdir='./tmp' phdir='../pw-ph-wann/phonon/References/save' nk1=8, nk2=8, nk3=8 dft_band_min = 1 dft_band_max = 32 num_wann = 16 lwannier=.true. /
The input file is similar to the one for silicon without SOC (“example02-silicon-qe2pert”, link). We only need to double the number of Wannier functions (num_wann variable) and DFT bands (dft_band_min and dft_band_max) in the input file.
The input files for
perturbo.x are also similar to the silicon calculations without SOC, except for the band range given by dft_band_min and dft_band_max. Each calculation is the same as in the silicon example without SOC.