# epsilon.inp

# G-vectors will be used with kinetic energies up to this cutoff (Ry)
epsilon_cutoff           8.0

# number of bands to sum over
number_bands             146

# a list of which bands are occupied (1) and which are unoccupied (0)
band_occupation          18*1 128*0

# If you have partially occupied bands (Metal) set
# number_partial_occup to the number of these bands.
# And set occupation of these bands to zero in the
# band_occupation line above.
# (this is former ncrit)
#number_partial_occup    0

# Specify the Fermi level (in eV), if you want implicit doping
# Note that value refers to energies AFTER scissor shift or eqp corrections.
#fermi_level             0.0

# The Fermi level is treated as an absolute value
# or relative to that found from the mean field (default)
#fermi_level_absolute
#fermi_level_relative

# RECOMMENDED fast FFTW truncation schemes
# The Coulomb Interaction is cutoff on the edges of
# the Wigner-Seitz Cell in the non-periodic directions
# Periodic directions are a1,a2 for slabs and a3 for wires

#cell_box_truncation
#cell_wire_truncation
#cell_slab_truncation

# Analytic, but non-Wigner-Seitz Cell Truncation

#spherical_truncation

# For Spherical Truncation, radius in Bohr
#coulomb_truncation_radius   10.00

# Frequency dependence of the inverse dielectric matrix.
# Set to 0 to compute the static inverse dielectric matrix (default).
# Set to 2 to compute the full frequency dependent inverse dielectric matrix.
#frequency_dependence 0

# Full frequency dependence method for the polarizability.
# set to 0 for the Adler-Wiser formula (default).
# set to 1 for the Shishkin and Kresse, Phys. Rev. B 74, 035101, 2006.
# WARNING: the Shishkin and Kresse method is still under development. Always
# double check your results against the Adler-Wiser implementation.
#frequency_dependence_method 0

# Parameters for the full frequency dependent inverse dielectric matrix.
# All are in units of eV.
# Specify the initial frequency, the initial frequency increment,
# and the Lorentzian broadening.
#
# init_frequency should usually be set to zero, delta_frequency to a small
# positive real number, broadening to a small positive real number close to delta_frequency
# 
# The frequency cutoffs work in the following way: Up until the low_cutoff, the frequency grid will be
# uniform and spaced by delta_frequency.  After the frequency_low_cutoff, the frequency grid will 
# begin to be more sparse with the grid spacing increasing by an amount delta_frequency_step
# after each grid point.  The frequency grid is truncated all together after the frequency_high_cutoff.
#
# Default settings: 
# init_frequency = 0
# frequency_high_cutoff = 4*frequency_low_cutoff
# delta_frequency = broadening
# delta_frequency_step = 1.0 eV
#
# Suggestion: 
# frequency_low_cutoff = energy of highest unoccupied state - energy of lowest occupied state
# broadening: user specified parameter
#
# For example,
#init_frequency 0.0
#delta_frequency 0.2
#delta_frequency_step 1.0
#frequency_low_cutoff 125.0
#frequency_high_cutoff 500.0
#broadening 0.2

# When setting frequency_dependence 2 and frequency_dependence_method 1,
# use the following parameters for the spectral functions of the polarizability
# on a frequency grid.

# Notes: 
# - Only "gcomm_elements" is supported with the Shishkin and Kresse full-
#   frequency-dependence implementation
# - For accuracy, set "sfrequency_high_cutoff" as the largest transition energy,
#   i.e., (energy of highest unoccupied state) - (energy of lowest occupied state)

# Default settings:
# init_sfrequency=0.0
# delta_sfrequency=delta_frequency
# delta_sfrequency_step=0.0 (It means that uniform frequency grid is used.)
# sfrequency_low_cutoff=1.0 eV 
#  (sfrequency_low_cutoff can be any value in [0.0,sfrequency_high_cutoff])
# sfrequency_high_cutoff=frequency_low_cutoff

# For example,
#init_sfrequency 0.0
#delta_sfrequency 0.2
#delta_sfrequency_step 0.0
#sfrequency_low_cutoff 1.0
#sfrequency_high_cutoff 125.0

# Logging convergence of the head & tail of polarizability matrix with respect to conduction bands.
# Set to -1 for no convergence test 
# Set to 0 for the 5 column format including the extrapolated values (default).
# Set to 1 for the 2 column format, real part only.
# Set to 2 for the 2 column format, real and imaginary parts.
#full_chi_conv_log -1

# qx qy qz 1/scale_factor is_q0
# scale_factor is for specifying values such as 1/3
# is_q0 = 1 for a small q-vector in semiconductors
# is_q0 = 2 for a small q-vector in metals
# is_q0 = 0 for non-zero q-vectors
# if present the small q-vector should be first in the list
# You can generate this list with kgrid.x: just set the shifts to zero and use
# same grid numbers as for WFN. Then replace the zero vector with q0.
begin qpoints
  0.000000    0.000000    0.005000   1.0   1
  0.000000    0.000000    0.062500   1.0   0
  0.000000    0.000000    0.125000   1.0   0
  0.000000    0.000000    0.187500   1.0   0
  0.000000    0.000000    0.250000   1.0   0
  0.000000    0.000000    0.312500   1.0   0
  0.000000    0.000000    0.375000   1.0   0
  0.000000    0.000000    0.437500   1.0   0
  0.000000    0.000000    0.500000   1.0   0
  0.000000    0.000000    0.562500   1.0   0
  0.000000    0.000000    0.625000   1.0   0
  0.000000    0.000000    0.687500   1.0   0
  0.000000    0.000000    0.750000   1.0   0
  0.000000    0.000000    0.812500   1.0   0
  0.000000    0.000000    0.875000   1.0   0
  0.000000    0.000000    0.937500   1.0   0
end

# Scissors operator (linear fit of the quasiparticle
# energy corrections) for the bands in WFN and WFNq.
# e_cor = e_in + es + edel * (e_in - e0)
# Defaults below. evs, ev0, ecs, ec0 are in eV.
# If you have eqp.dat and eqp_q.dat files
# this information is ignored in favor of the eigenvalues
# in eqp.dat and eqp_q.dat.
#evs     0.0
#ev0     0.0
#evdel   0.0
#ecs     0.0
#ec0     0.0
#ecdel   0.0
# or
#cvfit   0.0 0.0 0.0 0.0 0.0 0.0

# Set this to use eigenvalues in eqp.dat and eqp_q.dat
# If not set, these files will be ignored.
#eqp_corrections

# Write the bare Coulomb potential V(q+G) to file
#write_vcoul

# Matrix Element Communication Method (Chi Sum Comm)
# Default is gcomm_matrix which is good if nk*nc*nv > nmtx*nfreq
# If nk*nc*nv < nfreq*nmtx (nk*nv < nfreq since nc~nmtx),
# use gcomm_elements
gcomm_matrix
#gcomm_elements

# Communication through MPI or DISK
# comm_mpi is usually much faster and preferable but if you have only
# a few CPUs you might not have enough memory to hold wavefunctions
# comm_disk results in temporary INT_* files being created and it
# may be faster for a small unit cell and a lot of k-points
# The default is comm_mpi
comm_mpi
#comm_disk

# Number of pools for distribution of valence bands
# The default is chosen to minimize memory in calculation
#number_valence_pools 1

# By default, the code computes the polarizability matrix, constructs
# the dielectric matrix, inverts it and writes the result to file epsmat.
# Use keyword skip_epsilon to compute the polarizability matrix and
# write it to file chimat. Use keyword skip_chi to read the polarizability
# matrix from file chimat, construct the dielectric matrix, invert it and
# write the result to file epsmat.
#skip_epsilon
#skip_chi

# Use traditional simple binary format for epsmat/eps0mat instead of HDF5 file format.
# Relevant only if code is compiled with HDF5 support.
#dont_use_hdf5

# EXPERIMENTAL FEATURES FOR TESTING PURPOSES ONLY
# 'unfolded BZ' is from the kpoints in the WFN file
# 'full BZ' is generated from the kgrid parameters in the WFN file
# See comments in Common/checkbz.f90 for more details
# Replace unfolded BZ with full BZ
#fullbz_replace
# Write unfolded BZ and full BZ to files
#fullbz_write

# The requested number of bands cannot break degenerate subspace
# Use the following keyword to suppress this check
# Note that you must still provide one more band in
# wavefunction file in order to assess degeneracy
#degeneracy_check_override

# Instead of using the RHO FFT box to perform convolutions, we automatically 
# determine (and use) the smallest box that is compatible with your epsilon
# cutoff. This also reduces the amount of memory needed for the FFTs.
# Although this optimization is safe, you can disable it by uncommenting the
# following line:
#no_min_fftgrid

# Uncomment this flag if you would like to restart your Epsilon calculation
# instead of starting it from scratch. Note that we can only reuse q-points
# that were fully calculated. This flag is ignored unless you are running
# the code with HDF5.
#restart


