# Rhombohedral Bi treated as a metal ; 2 special points
# Comparison of forces without and with spin-orbit
# The value of u is not the equilibrium one.
ndtset 7
#ndtset 1 jdtset 4 nstep4 1 nline 1 prtvol -10
#Datasets 1-3 : without spin-orbit
nband1 6
xred1 3*0.230d0
3*-0.230d0
nband2 6
xred2 3*0.231d0
3*-0.231d0
getwfk2 -1
nband3 6
xred3 3*0.232d0
3*-0.232d0
getwfk3 -1
#Fourth dataset : nspinor=2, without spin-orbit
nband4 12
nspinor4 2
so_psp4 0
xred4 3*0.231d0
3*-0.231d0
getwfk4 2
#Dataset 5-7 : nspinor=2, with spin-orbit
nband5 12
nspinor5 2
xred5 3*0.230d0
3*-0.230d0
getwfk5 1
nband6 12
nspinor6 2
xred6 3*0.231d0
3*-0.231d0
getwfk6 4
nband7 12
nspinor7 2
xred7 3*0.232d0
3*-0.232d0
getwfk7 6
#Common data
acell 3*9.00d0
angdeg 3*57.25d0
ecut 2.0d0
kptopt 1
natom 2
ngkpt 2 2 2
nstep 20
ntypat 1
occopt 4
toldff 1.0d-7
tsmear 0.02d0
typat 1 1
znucl 83.0
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t75.out, tolnlines = 10, tolabs = 4.0e-05, tolrel = 1.000e-01, fld_options = -medium
#%% psp_files = 83bi.psphgh
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords =
#%% authors = Unknown
#%% description =
#%% Bismuth, treated as a metal, with 2 special points
#%% Test the effect of spin-orbit coupling, especially the forces.
#%% The dataset 1 to 3 are related to the nspinor=1 case. The forces
#%% are computed from finite differences of energy :
#%% abs(etotal3-etotal1)=0.00090461 Ha
#%% abs(xcart3-xcart1)=0.089970092 (taking into account both atoms)
#%% Their ratio is 0.01005456 Ha/Bohr, to be compared with
#%% fcart2=1.0049850156E-02 Ha/Bohr
#%% The dataset 4 checks the case nspinor=2, pspso=1 (no spin-orbit yet)
#%% The dataset 5 to 7 try to reproduce the comparison of forces
#%% with spin-orbit :
#%% abs(etotal7-etotal5)=0.000445155 Ha
#%% abs(xcart7-xcart5)=0.089970092 (taking into account both atoms)
#%% Their ratio is 3.83633E-03 Ha/Bohr ...
#%% A better finite-difference scheme incorporating also data from
#%% half-displacement, lead to 3.81832E-03 Ha/Bohr.
#%% This is in excellent agreement with
#%% fcart6=3.8183150850E-03 Ha/Bohr
#%% topics = spinpolarisation
#%%