#   BCC Mo; 2 special points
#   Test the k point generator

 ndtset 2

#Dataset  1 : SCF calculation
 kptopt1  1
   nkpt1  2
  ngkpt1  2 2 2
 prtden1  1
nshiftk1  2
 shiftk1  0.25  0.25  0.25
         -0.25 -0.25 -0.25
 toldfe1  1.0d-10

#Dataset  2 : band structure
   iscf2  -2
 getden2  1
 kptopt2  -4
   nkpt2  31
  ndivk2  10  5  5  10
 kptbounds2  0.0  0.0  0.0
             0.5  0.5 -0.5  # Turning point along 0 0 1 in cartesian coordinates
             0.5  0.5  0.5  # Turning point along 1 1 1 in cartesian coordinates
             0.5  0.0  0.0  # Turning point along 0 1 1 in cartesian coordinates
             0.0  0.0  0.0
 tolwfr2  1.0d-12

#Common data
 acell 3*5.95
 ecut  4
 intxc 1
 natom  1 nband 5   nbdbuf 0
 nstep 50
 ntypat  1
 occopt  4
 rprim  -.5 .5 .5  .5 -.5 .5  .5 .5 -.5
 nsym    48
 symrel   1  0  0   0  1  0   0  0  1      -1 -1 -1   0  0  1   0  1  0
          0  0  1  -1 -1 -1   1  0  0       0  1  0   1  0  0  -1 -1 -1
          0  0  1   1  0  0   0  1  0       0  1  0  -1 -1 -1   0  0  1
          1  0  0   0  0  1  -1 -1 -1      -1 -1 -1   0  1  0   1  0  0
          0  1  0   0  0  1   1  0  0       0  0  1   0  1  0  -1 -1 -1
         -1 -1 -1   1  0  0   0  0  1       1  0  0  -1 -1 -1   0  1  0
          0 -1  0  -1  0  0   0  0 -1       0  0 -1   1  1  1   0 -1  0
          1  1  1   0  0 -1  -1  0  0      -1  0  0   0 -1  0   1  1  1
         -1  0  0   0  0 -1   0 -1  0       1  1  1   0 -1  0   0  0 -1
          0  0 -1  -1  0  0   1  1  1       0 -1  0   1  1  1  -1  0  0
          0  0 -1   0 -1  0  -1  0  0       0 -1  0   0  0 -1   1  1  1
         -1  0  0   1  1  1   0  0 -1       1  1  1  -1  0  0   0 -1  0
         -1  0  0   0 -1  0   0  0 -1       1  1  1   0  0 -1   0 -1  0
          0  0 -1   1  1  1  -1  0  0       0 -1  0  -1  0  0   1  1  1
          0  0 -1  -1  0  0   0 -1  0       0 -1  0   1  1  1   0  0 -1
         -1  0  0   0  0 -1   1  1  1       1  1  1   0 -1  0  -1  0  0
          0 -1  0   0  0 -1  -1  0  0       0  0 -1   0 -1  0   1  1  1
          1  1  1  -1  0  0   0  0 -1      -1  0  0   1  1  1   0 -1  0
          0  1  0   1  0  0   0  0  1       0  0  1  -1 -1 -1   0  1  0
         -1 -1 -1   0  0  1   1  0  0       1  0  0   0  1  0  -1 -1 -1
          1  0  0   0  0  1   0  1  0      -1 -1 -1   0  1  0   0  0  1
          0  0  1   1  0  0  -1 -1 -1       0  1  0  -1 -1 -1   1  0  0
          0  0  1   0  1  0   1  0  0       0  1  0   0  0  1  -1 -1 -1
          1  0  0  -1 -1 -1   0  0  1      -1 -1 -1   1  0  0   0  1  0
 tnons   144*0.0d0
 tsmear 0.05
 typat  1
 xred  0.0 0.0 0.0
 znucl 42.0


## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t43.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% psp_files = 42mo.pspnc
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% keywords = 
#%% authors = Unknown
#%% description = 
#%%   BCC Molybdenum. Test the k point generator : Monkhorst-Pack
#%%   grid, then band structure.
#%% topics = k-points
#%%<END TEST_INFO>
