# 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

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosHGH_pwteter/83bi.5.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t75.out, tolnlines = 10, tolabs = 4.0e-05, tolrel = 1.000e-01, fld_options = -medium
#%% [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
#%%<END TEST_INFO>