eigk_fname = 'Calculations/01-LiF-dynamical/odat_calc_DS3_EIG.nc'
# Computation of the ZPR
# ======================
epc = compute(
renormalization = True, # Compute the eigenvalues renormalization
broadening = False, # Do not compute broadening
temperature = False, # Compute only at T=0
dynamical = False, # Do a static calculation.
write = True, # Do write the results
rootname = 'Out/1-6', # Rootname for the output
smearing_eV = 0.01, # Imaginary parameter for broadening.
nqpt = 3, # Number of q-points (2x2x2 qpt grid)
wtq = [0.125, 0.5, 0.375], # Weights of the q-points.
# These can be obtained by running Abinit
# with the corresponding k-point grid.
eigk_fname = eigk_fname, # All the files needed for
eigq_fnames = eigq_fnames, # this calculation.
ddb_fnames = ddb_fnames, #
eigr2d_fnames = eigr2d_fnames, #
gkk_fnames = gkk_fnames, #
)
eigk_fname = 'Calculations/01-LiF-dynamical/odat_calc_DS3_EIG.nc'
# Computation of the self-energy and spectral function
# ====================================================
epc = compute(
renormalization=False, # Do not compute the eigenvalues renormalization
broadening=False, # Do compute broadening
self_energy=True, # Compute frequency-dep. self-energy
spectral_function=True, # Compute frequency-dep. self-energy
temperature=True, # Compute at several temperatures
write=True, # Do write the results
rootname='Out/1-5', # Rootname for the output
smearing_eV=0.10, # Imaginary parameter for broadening.
omega_range=[-0.1, 0.1, 0.001], # Frequency range in Ha (min, max, step)
temp_range=[0, 1000, 250], # Temperature range (min, max, step)
nqpt=3, # Number of q-points (2x2x2 qpt grid)
wtq=[0.125, 0.5, 0.375], # Weights of the q-points.
# These can be obtained by running Abinit
# with the corresponding k-point grid.
eigk_fname=eigk_fname, # All the files needed for
eigq_fnames=eigq_fnames, # this calculation.
ddb_fnames=ddb_fnames, #
eigr2d_fnames=eigr2d_fnames, #
gkk_fnames=gkk_fnames, #
)
# Plotting functions
# ==================
import netCDF4 as nc
Calculations/01-LiF-dynamical/odat_calc_DS14_EIG.nc
""".split()
gkk_fnames = """
Calculations/01-LiF-dynamical/odat_calc_DS7_GKK.nc
Calculations/01-LiF-dynamical/odat_calc_DS11_GKK.nc
Calculations/01-LiF-dynamical/odat_calc_DS15_GKK.nc
""".split()
eigk_fname = 'Calculations/01-LiF-dynamical/odat_calc_DS3_EIG.nc'
# Computation of the TDB
# ======================
epc = compute(
renormalization=False, # Do not compute the eigenvalues renormalization
broadening=True, # Do compute broadening
temperature=True, # Compute at several temperatures
write=True, # Do write the results
rootname='Out/1-3', # Rootname for the output
smearing_eV=0.01, # Imaginary parameter for broadening.
nqpt=3, # Number of q-points (2x2x2 qpt grid)
wtq=[0.125, 0.5, 0.375], # Weights of the q-points.
# These can be obtained by running Abinit
# with the corresponding k-point grid.
eigk_fname=eigk_fname, # All the files needed for
eigq_fnames=eigq_fnames, # this calculation.
ddb_fnames=ddb_fnames, #
gkk_fnames=gkk_fnames, #
)
# Computation of the self-energy and spectral function
# ====================================================
epc = compute(
renormalization=False, # Do not compute the eigenvalues renormalization
broadening = False, # Do compute broadening
self_energy = True, # Compute frequency-dep. self-energy
spectral_function = True, # Compute frequency-dep. self-energy
temperature = False, # Compute only at T=0
write = True, # Do write the results
rootname = 'Out/1-4', # Rootname for the output
smearing_eV = 0.05, # Imaginary parameter for broadening.
omega_range = [-0.1, 0.1, 0.001], # Frequency range in Ha (min, max, step)
nqpt = 3, # Number of q-points (2x2x2 qpt grid)
wtq = [0.125, 0.5, 0.375], # Weights of the q-points.
# These can be obtained by running Abinit
# with the corresponding k-point grid.
eigk_fname = eigk_fname, # All the files needed for
eigq_fnames = eigq_fnames, # this calculation.
ddb_fnames = ddb_fnames, #
eigr2d_fnames = eigr2d_fnames, #
gkk_fnames = gkk_fnames, #
)
# Plotting functions
eigk_fname = 'Calculations/01-LiF-dynamical/odat_calc_DS3_EIG.nc'
# Computation of the TDR
# ======================
epc = compute(
renormalization=True, # Compute the eigenvalues renormalization
temperature = True, # Compute at several temperatures
broadening = False, # Do not compute broadening
write = True, # Do write the results
rootname = 'Out/1-2', # Rootname for the output
smearing_eV = 0.01, # Imaginary parameter for broadening.
temp_range = [0, 1000, 250], # Temperature range (min, max, step)
nqpt = 3, # Number of q-points (2x2x2 qpt grid)
wtq = [0.125, 0.5, 0.375], # Weights of the q-points.
# These can be obtained by running Abinit
# with the corresponding k-point grid.
eigk_fname = eigk_fname, # All the files needed for
eigq_fnames = eigq_fnames, # this calculation.
ddb_fnames = ddb_fnames, #
eigr2d_fnames = eigr2d_fnames, #
gkk_fnames = gkk_fnames, #
)