# Crazy cubic Si cell with 4 atoms.
# Used to test the generation of symmetry matrices from
# input spatial group, group 201, Pn-3
# Fourth dataset corresponds to group 200 Pm-3 (sorry !)

 ndtset 4

 spgroup1 201
 spgorig1 1
 xred1 0.75 0.75 0.75

 spgroup2 201
 spgorig2 1
 natrd2 4
 typat2 1 1 1 1
 xred2
  0.75 0.75 0.75
  0.25 0.25 0.75
  0.25 0.75 0.25
  0.75 0.25 0.25

 spgroup3 201
 spgorig3 2
 xred3 0.5 0.5 0.5

 nsym4 24
 natrd4 4
 symrel4   1  0  0   0  1  0   0  0  1       0  1  0   0  0  1   1  0  0
             -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       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  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  -1  0  0   0 -1  0
             -1  0  0   0 -1  0   0  0 -1       0 -1  0   0  0 -1  -1  0  0
              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       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  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   1  0  0   0  1  0
 typat4 1 1 1 1
 xred4
  0.5 0.5 0.5
  0 0 0.5
  0 0.5 0
  0.5 0 0

#common declarations

 acell 3*10.26311
 rprim 1 0 0  0 1 0  0 0 1
 diemac 12.d0
 ecut 1.00
 enunit 2
 intxc 1
 kptopt 0 kpt 0 0 0 kptnrm 1
 natrd 1
 natom 4
 nband 8
 nkpt  1
 nline 1
 nstep 1
 ntypat  1
 occopt  1
 prtvol 10
 tolwfr 1.0d-13
 wtk   1
 znucl 14

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t95.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description = 
#%%   Crazy cubic Si cell with 4 atoms. Test the symmetrizer.
#%%   Test for cubic space group with two possible origin choices:
#%%   Dataset 1 and 2 : first origin choice
#%%   Dataset 1 : Irreducible unit cell and space group
#%%   Dataset 2 : Full set of atoms and space group
#%%   Dataset 3 and 4 : second origin choice
#%%   Dataset 3 : Irreducible unit cell and space group
#%%   Dataset 4 : Full set of atoms and full set of symmetry.
#%%<END TEST_INFO>