../data_LiF/odat_calc_DS11_GKK.nc
../data_LiF/odat_calc_DS15_GKK.nc
""".split()
EIG0_fname = '../data_LiF/odat_calc_DS3_EIG.nc'
fnames = dict(
eig0_fname=EIG0_fname,
eigq_fnames=EIG_fnames,
DDB_fnames=DDB_fnames,
EIGR2D_fnames=EIGR2D_fnames,
EIGI2D_fnames=EIGI2D_fnames,
)
# =========================================================================== #
# This is a 2x2x2 q-point grid. The weights can be obtained from abinit.
nqpt = 3
wtq = [0.125, 0.5, 0.375]
epc = compute_epc(calc_type=1,
write=True,
output='output/t14',
smearing_eV=0.01,
temperature=True,
temp_range=[0, 600, 300],
lifetime=True,
nqpt=nqpt,
wtq=wtq,
**fnames)
Calculations/02-LiF-static/odat_calc_DS15_EIGR2D.nc
""".split()
eig0_fname = 'Calculations/02-LiF-static/odat_calc_DS3_EIG.nc'
# Computation of the TDR
# ======================
epc = compute_epc(
calc_type = 1, # Perform static AHC calculation
temperature = True, # Do compute temperature dependence
lifetime = False, # Do not compute lifetime
write = True, # Do write the results
output = 'Out/3-2', # Rootname for the output
temp_range = [0, 600, 50], # 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.
eig0_fname = eig0_fname, # All the files needed for
eigq_fnames = eigq_fnames, # this calculation.
DDB_fnames = DDB_fnames, #
EIGR2D_fnames = EIGR2D_fnames, #
)
# Computation of the TDR
# ======================
epc = compute_epc(
calc_type = 2, # Perform dynamical AHC calculation
temperature = True, # Do compute temperature dependence
lifetime = False, # Do not compute lifetime
write = True, # Do write the results
output = 'Out/1-2', # Rootname for the output
smearing_eV = 0.01, # Imaginary parameter for broadening.
temp_range = [0, 600, 50], # 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.
eig0_fname = eig0_fname, # All the files needed for
eigq_fnames = eigq_fnames, # this calculation.
DDB_fnames = DDB_fnames, #
EIGR2D_fnames = EIGR2D_fnames, #
GKK_fnames = GKK_fnames, # Note that instead of GKK.nc files,
# one can also use the FAN.nc files
# with the FAN_fnames keyword argument.
)
../data_LiF/odat_calc_DS15_GKK.nc
""".split()
EIG0_fname = '../data_LiF/odat_calc_DS3_EIG.nc'
fnames = dict(
eig0_fname=EIG0_fname,
eigq_fnames=EIG_fnames,
DDB_fnames=DDB_fnames,
EIGR2D_fnames=EIGR2D_fnames,
GKK_fnames=GKK_fnames,
)
# =========================================================================== #
# This is a 2x2x2 q-point grid. The weights can be obtained from abinit.
nqpt = 3
wtq = [0.125, 0.5, 0.375]
epc = compute_epc(calc_type=4,
write=True,
output='output/t42',
smearing_eV=0.01,
temperature=True,
temp_range=[0, 600, 300],
omega_range=[-.1, .1, .001],
lifetime=False,
nqpt=nqpt,
wtq=wtq,
**fnames)
