# 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 tbase1_1.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 and pseudopotentials
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.
                  # Here, the only type is Hydrogen. The pseudopotential(s)
                  # mentioned after the keyword "pseudos" should correspond to this type of atom.
pp_dirpath "$ABI_PSPDIR"                 # This is the path to the directory were pseudopotentials for tests are stored
pseudos "Pseudodojo_nc_sr_04_pw_standard_psp8/H.psp8"  # Name and location of the pseudopotential
                  # This pseudopotential comes from the pseudodojo site http://www.pseudo-dojo.org/  (NC SR LDA standard),
                  # and was generated using the LDA exchange-correlation functional (PW=Perdew-Wang, ixc=-1012).
                  # By default, abinit uses the same exchange-correlation functional than the one of the input pseudopotential(s)

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

#Numerical parameters of the calculation : planewave basis set and k point grid
ecut 10.0         # Maximal plane-wave kinetic energy cut-off, in Hartree
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

#Parameters for 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

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   tbase1_2.abo, tolnlines=  0, tolabs=  0.000e+00, tolrel=  0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. Gonze
#%% 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>
