# Rhombohedral Bi treated as a semiconductor
# 2x2x2 grid, defined by hand, using time-reversal
# symmetry to lower the number of k points to 3.
# Also, the applicable symmetries have been
# defined by hand, as symmetries cannot be used
# yet for the conversion of wavefunctions in the
# spinor case in the present v3.1.3

 prtvol 10

 ndtset 10

#Datasets 1-3 : GS
 xred1  0.2309d0   2*0.231d0
       3*-0.231d0

 xred2    3*0.231d0
          3*-0.231d0
 getwfk2 -1

 xred3  0.2311d0   2*0.231d0
        3*-0.231d0
 getwfk3 -1


#Dataset 4 : RF
 nqpt4     1
 qpt4      3*0.0d0
 rfphon4   1
 getwfk4   2
 toldfe4   1.0d-7
 xred4     3*0.231d0
           3*-0.231d0

#Datasets 5 : GS, spinor wavefunctions, but no SO coupling
 xred5    3*0.231d0
          3*-0.231d0
 getwfk5  2
 nspinor5  2
 nband5    10
 so_psp5    0

#Dataset 6 : RF, spinor wavefunctions, but no SO coupling
 nqpt6     1
 qpt6      3*0.0d0
 rfphon6   1
 getwfk6   5
 toldfe6   1.0d-7
 xred6     3*0.231d0
           3*-0.231d0
 nspinor6  2
 nband6    10
 so_psp6    0

#Datasets 7-9 : GS with spin-orbit
 xred7     0.2309d0   2*0.231d0
           3*-0.231d0
 nspinor7  2
 nband7    10

 xred8     3*0.231d0
           3*-0.231d0
 getwfk8  -1
 nspinor8  2
 nband8    10


 xred9     0.2311d0   2*0.231d0
           3*-0.231d0
 getwfk9  -1
 nspinor9  2
 nband9    10

#Dataset 10 : RF with spin-orbit
 nqpt10     1
 qpt10      3*0.0d0
 rfphon10   1
 getwfk10   8
 toldfe10   1.0d-7
 xred10     3*0.231d0
            3*-0.231d0
 nspinor10  2
 nband10    10

#Common data
 acell 3*9.0d0
 angdeg 3*57.25d0
 ecut  2.0d0
 natom  2
 nband  5
 nstep 20
 nsym 2
 symrel 1 0 0  0 1 0  0 0 1
        1 0 0  0 0 1  0 1 0
 ntypat  1
 rfatpol   1 1
 rfdir     1 0 0
 tolvrs  1.0d-16
 typat  1 1
 znucl 83.d0

  kptopt 0
       kpt    1/4  1/4  1/4
             -1/4  1/4  1/4
              1/4 -1/4  1/4
     nkpt         3
       wtk    1/4    1/4   1/2


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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t02.out, tolnlines = 6, tolabs = 3.0e-06, tolrel = 5.000e-06, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 3
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC, DFPT
#%% description = 
#%%     Bi A7 structure (2 atoms per unit cell),
#%%     using the HGH pseudopotential, within LDA. 
#%%     Fixed cell dimensions. Treated as a semi-conductor
#%%     Test the response to atomic displacements,
#%%     with and without spin-orbit.
#%%     Perform first computation without spin-orbit.
#%%     Datasets 1-3 : frozen-phonon, without SO
#%%     Datasets 4 : RF, without SO
#%%     the comparison between frozen-phonon
#%%     from dataset 1 and 3 (2DTE=2.35465660) 
#%%     and RF from dataset 4(2DTE=2.35465792)
#%%     is excellent.
#%%     Dataset 5 : GS, with nspinor=2, but no
#%%     spin-orbit yet.
#%%     Dataset 6 : RF, with nspinor=2, but no
#%%     spin-orbit yet. The agreement with 
#%%     nspinor=1 RF is excellent.
#%%     Dataset 7-9 : frozen-phonon with spin-orbit
#%%     Dataset 10 : RF with spin-orbit.
#%%     The agreement is as good as without
#%%     spin-orbit ! Frozen-phonon 2DTE=2.48156,
#%%     RF 2DTE=2.48156 .
#%%     NOTE : the old t02.in file, which was giving
#%%     troubles in v3.1.2 is now called t02a.in
#%%<END TEST_INFO>