# H2 molecule in a big box
#
# This file to optimize the H2 bond length, compute the associated total
# energy, then to compute the total energy of the isolated H atom.
#
ndtset 2
#Definition of the unit cell and ecut,
#for which one will have to make a convergence study
acell 10 10 10
ecut 10
#First dataset : find the optimal bond length of H2, and associated total energy
natom1 2 # There are two atoms
ionmov1 2 # Use the modified Broyden algorithm
ntime1 10 # Maximum number of Broyden "timesteps"
tolmxf1 5.0d-4 # Stopping criterion for the geometry optimization : when
# the residual forces are less than tolmxf, the Broyden
# algorithm can stop
xcart1 -0.7 0.0 0.0 # The starting values of the
0.7 0.0 0.0 # atomic coordinates
toldff1 5.0d-5 # Will stop the SCF cycle when, twice in a row,
# the difference between two consecutive evaluations of
# forces differ by less than toldff (in Hartree/Bohr)
nband1 1 # Just one band
#Second dataset : get the total energy of the isolated atom
natom2 1 # There is one atom
nsppol2 2 # Spin-polarized calculation
occopt2 2 # Allow occupation numbers to be set by hand
nband2 1 1 # Number of bands for spin up and spin down
occ2 1.0 0.0 # Occupation numbers for spin up state and spin down state.
toldfe2 1.0d-6 # Will stop the SCF cycles 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
xcart2 0.0 0.0 0.0 # The atom is located at the origin
spinat2 0.0 0.0 1.0 # Initialisation of spin
#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
typat 1 1 # For the first dataset, both numbers will be read,
# while for the second dataset, only one number will be read
#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 is no more defined, as toldff is used above...
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
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% tbase2_1.out, tolnlines= 3, tolabs= 3.000e-10, tolrel= 2.000e-08
#%% psp_files = 01h.pspgth
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% description =
#%% H2 molecule in a big box
#%% This file to optimize the H2 bond length, compute the associated total
#%% energy, then to compute the total energy of the isolated H atom.
#%%