#
# Ice Ih crystal
#
# Unoptimized structure #1
# From T.K. Hirsch and L. Ojamae, JPC B 108 (40), 15856-15864 (2004)
# Web site: http://www.ifm.liu.se/compchem/

# Definition of the system
natom  24
ntypat 2
znucl  8 1
typat  8*1 16*2
acell
     8.4891 14.7036 13.8627
xcart
     0.00000   5.18720   0.45849
     0.00000   2.59360   4.12639
     2.24612   1.29680   0.45849
     2.24612   6.48400   4.12639
     2.24612   6.48400  -0.45849
     2.24612   1.29680   3.20942
     0.00000   2.59360  -0.45849
     0.00000   5.18720   3.20942
     0.00000   4.27181   0.17870
     0.00000   5.14586   1.41479
     0.00000   3.50900   3.84661
     0.00000   2.63495   5.08270
     2.24612   1.25546   1.41479
     2.24612   0.38140   0.17870
     2.24612   6.52535   5.08270
     2.24612   7.39940   3.84661
     1.48917   6.00563  -0.12023
     3.00307   6.00563  -0.12023
     1.48917   1.77517   3.54768
     3.00307   1.77517   3.54768
     0.75695   2.11523  -0.12023
    -0.75695   2.11523  -0.12023
     0.75695   5.66557   3.54768
    -0.75695   5.66557   3.54768    Angstrom
tolsym 1.0e-8

# Definition of the planewave basis set
ecut   20           # This cut-off is too low for real calculations
                    # but for the test, it is OK.

# Definition of the k-point grid 
ngkpt  1  1  1  
istwfk 1

# Definition of the SCF procedure
nstep  1            # Just one SCF (this is for testing purpose !)
toldfe 1.0d-4       # Tolerance on difference of energy

# Output density to an ETSF file
iomode  3

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosGTH_pwteter/08o.pspgth, PseudosGTH_pwteter/01h.pspgth"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t01.in, t03.in
#%% [files]
#%% files_to_test = 
#%%   t01.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = D. Caliste
#%% keywords = 
#%% description = 
#%%   Bulk water ice 1h, made-up with 8 water molecules.
#%%   Density is exported using the ETSF I/O file format.
#%%   Should be a nice system to look at with visualisation tools.
#%%<END TEST_INFO>