#   Rhombohedral As treated as an insulator ; 10 special points
#   Test the k point generator, as well as the input using angles

 ndtset 2

#Dataset 2 : optimize cell volume and shape
 dilatmx2  1.05d0
 getwfk2   1
 getxred2  1
 optcell2  2

#Common data
 acell 3*7.32d0
 angdeg 3*57.0d0

#acell 3*10.092d0
#rprim  0.0  0.5  0.5
#       0.5  0.0  0.5
#       0.5  0.5  0.0

 ecut  3.0d0
 ecutsm 0.5d0
 intxc 1
 ionmov 2
 ixc  1
 kptopt 1
 natom  2
 nband 8
 ngkpt 4 4 4
 nkpt 10
 nstep 20
 ntime 20
 ntypat  1
 occopt  4
 nsym   12
 symrel   1  0  0   0  1  0   0  0  1
         -1  0  0   0 -1  0   0  0 -1
          0  1  0   1  0  0   0  0  1
          0  0  1   0  1  0   1  0  0
          1  0  0   0  0  1   0  1  0
          0  0  1   1  0  0   0  1  0
          0  1  0   0  0  1   1  0  0
          0 -1  0  -1  0  0   0  0 -1
          0  0 -1   0 -1  0  -1  0  0
         -1  0  0   0  0 -1   0 -1  0
          0  0 -1  -1  0  0   0 -1  0
          0 -1  0   0  0 -1  -1  0  0
 tnons  3*0.0d0 3*0.0d0 30*0.0d0
 toldff  5.0d-5
 tolmxf  5.0d-4
 tsmear 0.06d0
 typat  1 1
 xred  3*0.227d0
       3*-0.227d0
 znucl 33.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "33as.SGS_mod"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t44.out, tolnlines = 8, tolabs = 1.10e-05, tolrel = 4.0e-04, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 10
#%% [extra_info]
#%% keywords = 
#%% authors = Unknown
#%% description = 
#%%   Arsenic in rhombohedral structure.
#%%   Optimization of unit cell size and shape.
#%%   With 4x4x4 k point grid, ecut 3.0, occopt 4 and tsmear 0.06d0,
#%%   one get acell 3*7.325  angdeg 3*57.36 and xred 0.2277
#%%   These input parameters are too small, but still give a realistic
#%%   geometry, since with the much better parameters
#%%   12x12x12 k point grid, ecut 12.0, occopt 4 and tsmear 0.04d0,
#%%   one gets acell 3*7.633  angdeg 3*54.95 and xred 0.2296, while
#%%   the experimental values are
#%%   acell 3*7.751   angdeg 3*54.554 and xred 0.2276 
#%% topics = k-points, GeoOpt
#%%<END TEST_INFO>