# # preliminary test for spin current calculation input variable prtspcur # main contribution comes from Spin-Orbit terms of pseudopotential. # # This test is for a SC primitive cell of lead (Pb) with a HGH pseudopotential # # calculate then print out spin currents: # sigma_x along x, y, z # sigma_y along x, y, z # sigma_z along x, y, z # # for bulk systems, this should cancel, with no net current of any spin prtspcur 1 ecut 5.0 ngkpt 1 1 1 istwfk 1 kptopt 3 nshiftk 1 shiftk 0.0 0.0 0.0 rprim 1 0 0 0 1 0 0 0 1 natom 1 typat 1 xred 0 0 0 nspinor 2 so_psp 2 nline 8 # This is to expedite the convergence of higher-lying bands tolwfr 1.0d-10 acell 3*3.5058 Angstr # = NN distance: fccubic lattice = 4.958 Angstr nband 10 occopt 7 # include metallic occupation function with a small smearing tsmear 0.001 nstep 40 ntypat 1 znucl 82 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t46.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% psp_files = 82pb.4.hgh #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = M. Verstraete #%% keywords = #%% description = #%% preliminary spin current output test: output x y z- spin current density in x,y,z directions #%%