# H atom in a big box
#
# Same file as tbase1_1.abi, except that natom, typat, and xcart were changed,
# and that the input variables nband, nsppol, occ and occopt are used.

#Variables specific to this test
nsppol 2          # Allow a spin-polarized calculation
occopt 2          # Allow occupation numbers to be set by hand
nband  1 1        # Number of bands for spin up and spin down
occ    1.0  0.0   # Occupation numbers for spin up state and spin down state.
                  # The spin up state is occupied, not the spin down state.
spinat 0.0 0.0 1.0  # Gives an initial estimation of the spin on the atom (easy)
prtvol 2          # Adjust print volume. This will allow to see the analysis of the spin polarization for some points of the FFT grid.


#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 1           # There is one atom
typat 1           # This atom is of type 1, that is, Hydrogen
xcart             # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
   0.0 0.0 0.0    # Triplet giving the coordinates of atom 1, in Bohr

#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_5.abo, tolnlines=  0, tolabs=  0.000e+00, tolrel=  0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = 
#%% description = 
#%%   H atom in a big box
#%%   Same file as tbase1_1.abi, except that natom, typat, and xcart were changed,
#%%   and that the input variables nband, nsppol, occ and occopt are used.
#%%<END TEST_INFO>
