../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)