# H2 molecule in a big box, testing bdeigrf

ndtset 2
jdtset 1 2

#Dataset 1 : ground state density

tolvrs1   1.0d-18      # SCF stopping criterion

#Dataset 2 : phonon frequencies and band corrections

nqpt2       1
qpt2    0.00000000E+00  0.00000000E+00  0.00000000E+00
ieig2rf2    2
bdeigrf2    10
smdelta2    1
getwfk2     1          # Use GS wave functions from dataset1
kptopt2     3          # Need full k-point set for finite-Q response
rfphon2     1          # Do phonon response
rfatpol2    1 2        # Treat displacements of all atoms
rfdir2      1 0 0      # Do all directions (symmetry will be used)
tolvrs2     1.0d-8     # This default is active for sets 3-10


#########################################################################
#COMMON VARIABLES
#########################################################################
#Definition of the unit cell and ecut,
acell 12 12 12
ecut 15

#Definition of the cell
   nsym 1                # No symetries
   natom  2              # There are two atoms

   xcart     -7.2374480409E-01  0.0000000000E+00  0.0000000000E+00
              7.2374480409E-01  0.0000000000E+00  0.0000000000E+00

   nband   30

#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
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 40          # Maximal number of SCF cycles
#toldfe  1.0d-14        # 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)
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

#Definition: structure optimlization
#  ionmov  3             # Use the modified Broyden algorithm
#  ntime  10            # Maximum number of Broyden "timesteps"
#  tolmxf  1.0d-6        # Stopping criterion for the geometry optimization : when
                          # the residual forces are less than tolmxf, the Broyden
                          # algorithm can stop


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/1h.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t61.out, tolnlines = 3, tolabs = 1.1e-6, tolrel = 9.0e-6, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = P. Boulanger
#%% keywords = NC, DFPT
#%% description = 
#%%   H2 Molecule in a small box
#%%   Second-order eigenvalue calculation using a small number of bands, testing bdeigrf.
#%%<END TEST_INFO>