#
# 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
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosHGH_pwteter/82pb.4.hgh"
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t46.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [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
#%%