# 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"
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t61.abo, 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.
#%%