# H2 molecule in a big box
#
# This file will test different values of boxcutmin

ndtset 4
boxcutmin: 2.0
boxcutmin+ -0.2


xcart  -0.7   0.0 0.0  # The starting values of the
        0.7   0.0 0.0  # atomic coordinates

toldfe  1.0d-10
nband    1             # Only one band is occupied. In order to get the energy,
                       # forces ..., there is no need to compute more than one band.

#Definition of the unit cell
acell 10 10 10    # The keyword "acell" refers to the
                  # lengths of the primitive vectors (in Bohr)

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 1           # The keyword "znucl" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Hydrogen.


#Definition of the atoms
natom 2           # There are two atoms
typat 1 1         # They both are of type 1, that is, Hydrogen

#Definition of the planewave basis set
ecut 10.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
  kptopt 0
nkpt 1            # Only one k point is needed for isolated system,
                  # taken by default to be 0.0 0.0 0.0

#Definition of the SCF procedure
nstep 10          # Maximal number of SCF cycles
#toldfe is no more defined, as toldff is used above...
diemac 1.0        # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
diemix 0.5        # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescriptions for molecules
                  # in a big box

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosGTH_pwteter/01h.pspgth"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t43.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% topics = TuningSpeed
#%%<END TEST_INFO>