# 8-atom Si cube. Only test the symmetry analyser.
# A set of symmetries is input.
# In the first dataset, the full set of atoms is given
# In the second dataset, an irreducible set of atoms in the cell
# is given, and the full set is restored by the symmetry analyser.
# The order of the atoms is different in both cases, but the computed total
# energy is the same.

 ndtset 2

#For DATASET 1
  typat1 8*1
  xred1        .000000000000       .000000000000       .000000000000
               .250000000000       .250000000000       .250000000000
               .000000000000       .500000000000       .500000000000
               .250000000000       .750000000000       .750000000000
               .500000000000       .000000000000       .500000000000
               .750000000000       .250000000000       .750000000000
               .500000000000       .500000000000       .000000000000
               .750000000000       .750000000000       .250000000000

#For DATASET 2
 natrd2 5
  typat2 5*1
  xred2        .000000000000       .000000000000       .000000000000
               .250000000000       .250000000000       .250000000000
               .000000000000       .500000000000       .500000000000
               .500000000000       .000000000000       .500000000000
               .500000000000       .500000000000       .000000000000


#Common data
 acell 3*10.26311
 diemac 12.d0
 ecut 1.0
 enunit 2
 intxc 1
 kpt   1 1 1 -1 1 1 1 -1 1 1 1 -1 kptnrm 4
 kptopt 0

 natom  8 nband 16
 nkpt  4
 nline 1
 nstep 1
 nsym  4
 ntypat  1
 occ 16*2.0d0 occopt  0
 ortalg 4
 prtvol 10
 rprim   1 0 0 0 1 0 0 0 1
 symrel    1 0 0  0 1 0  0 0 1
           1 0 0  0 -1 0  0 0 -1
          -1 0 0  0  1 0  0 0 -1
          -1 0 0  0 -1 0  0 0  1
 tolwfr 1.0d-13
 wtk   4*1
 znucl 14

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosGTH_pwteter/14si.pspgth"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t90.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description = 
#%%   Si 8-atom cube. Test the symmetrizer : generate
#%%   the full set of atoms from the symmetry operations and 
#%%   an irreducible set of atoms.
#%%<END TEST_INFO>