#
#  H2O molecule in a big box. Try to use Damiens Poisson cutoff
#

acell 3*10 # not that big a box
natom 3
ntypat 2
znucl 1 8
typat 1 1 2
# eventually add 1/2 box size to center molecule
xcart
0.610145  0.730174 0.
0.610145 -0.730174 0.
0. 0. 0.                Angstrom

nstep 100
#tolwfr 1.0e-20
tolrff 1.e-3
nband 30
nbdbuf 5
ecut 40.
ngkpt 1 1 1
nshiftk 1
shiftk 0 0 0

# molecule relaxation
#ntime 10
#ionmov 2
#optcell 0
#tolmxf 1.0e-7

# poisson solver set for 0 boundary conditions (isolated system!)
icoulomb 1

# etsfio stuff
#prtvxc 1
#iomode 3
istwfk 1

# Avoid print densities, wavefunctions and eigenvalues
 prteig 0
 prtden 0
 prtwf  0

 pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
 pseudos "1h.1.hgh, 8o.6.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t22.out, tolnlines = 1, tolabs = 1.000e-04, tolrel = 7.600e-05
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = D. Caliste
#%% keywords = 
#%% description = 
#%%   H2O in isolated boundary conditions (plane waves, NC), try tu use Damiens Poisson cutoff.
#%%   Water molecule with HGH pseudo-potentials. This checks that a negative
#%%   value in rhor will not make the Poisson solver crashes on XC computation.
#%%<END TEST_INFO>