# H2 molecule in a big box
#
# This file to compute the total energy and forces as a function
# of the interatomic distance

#Define the different datasets
ndtset 21               # 21 datasets
xcart:  -0.5   0.0 0.0  # The starting values of the
         0.5   0.0 0.0  # atomic coordinates
xcart+  -0.025 0.0 0.0  # The increment of xcart from one dataset to the other
         0.025 0.0 0.0  #
getwfk  -1              # Will use the converged wavefunction from the
                        # previous dataset to start the new dataset computation
nband    1              # Only one band is occupied. In order to get the energy,
                        # there is no need to compute more than one band. 

#-------------------------------------------------------------------------------
#The rest of this file is similar to the t11.in file, except
#that xcart has been moved above ...

#Definition of the unit cell
acell 10 10 10    # The keyword "acell" refers to the
                  # lengths of the primitive vectors (in Bohr)
#rprim 1 0 0  0 1 0  0 0 1 # This line, defining orthogonal primitive vectors,
                           # is commented, because it is precisely the default value of rprim

#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          # Enter the k points manually 
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 1.0d-6     # Will stop when, twice in a row, the difference
                  # between two consecutive evaluations of total energy
                  # differ by less than toldfe (in Hartree)
                  # This value is way too large for most realistic studies of materials
diemac 2.0        # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
                  # 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 = 
#%%   tbase1_2.out, tolnlines=  0, tolabs=  0.000e+00, tolrel=  0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%  H2 molecule in a big box
#%%  This file to compute the total energy and forces as a function
#%%  of the interatomic distance
#%%<END TEST_INFO>