{ "low_frequency_lambda_cutoff_cm1": 20.0, "low_frequency_lambda_cutoff_source": "QE7.5 PHonon/PH/elphon.f90:743-744 and 1087-1093, interpolated elphsum", "low_frequency_cutoff_scope": "lamb is set to zero below 20 cm^-1; gamma is still printed. Three Gamma residual modes fall below it; this does not establish a physical zero coupling.", "material": "fcc Al, one-atom primitive cell", "nmodes": 3, "dense_k": [ 32, 32, 32 ], "coarse_k": [ 16, 16, 16 ], "q_mesh": [ 4, 4, 4 ], "q_irreducible": 8, "q_star_weight_sum": 64, "q_elph_files": 8, "q2r_elph_files": 80, "matdyn_elph_files": 10, "spectral_rows": 2000, "spectral_frequency_unit": "THz", "matdyn_spectral_frequency_unit": "Ry", "spectrum_max_THz": 14.0, "largest_computed_mode_THz": 9.936574, "gaussian_spectrum_width_THz": 0.12, "mode_records": 240, "min_spectrum": 0.0, "spectrum_last_nonzero_THz": 10.3302, "frequency_upper_margin_in_gaussian_widths": 33.86188333333333, "a2Fsave_unchanged": true, "scan": [ { "sigma_Ry": 0.005, "lambda_qsum": 0.430378, "lambda_qsum_from_mode_text": 0.430378125, "lambda_native_integral": 0.430442, "lambda_printed_spectrum_integral": 0.4304373781034293, "omega_log_K": 355.877, "mu_star": 0.1, "Tc_formula_K": 2.212103183427636, "Tc_native_K": 2.212, "DOS_EF_states_spin_Ry_cell": 2.518161, "lambda_matdyn": 0.4254, "lambda_matdyn_spectrum_footer": 0.425983203157601, "omega_log_matdyn_K": 363.7794, "a2F_matdyn_min": -0.00554175, "a2F_matdyn_negative_rows": 146 }, { "sigma_Ry": 0.01, "lambda_qsum": 0.371061, "lambda_qsum_from_mode_text": 0.3710609375, "lambda_native_integral": 0.371121, "lambda_printed_spectrum_integral": 0.37111796544250797, "omega_log_K": 344.606, "mu_star": 0.1, "Tc_formula_K": 0.9155314321566799, "Tc_native_K": 0.916, "DOS_EF_states_spin_Ry_cell": 2.624685, "lambda_matdyn": 0.3733, "lambda_matdyn_spectrum_footer": 0.373512432723639, "omega_log_matdyn_K": 343.2701, "a2F_matdyn_min": -1.43952e-05, "a2F_matdyn_negative_rows": 9 }, { "sigma_Ry": 0.015, "lambda_qsum": 0.370295, "lambda_qsum_from_mode_text": 0.3702953125, "lambda_native_integral": 0.370356, "lambda_printed_spectrum_integral": 0.370353549963647, "omega_log_K": 343.42, "mu_star": 0.1, "Tc_formula_K": 0.9001660447074028, "Tc_native_K": 0.9, "DOS_EF_states_spin_Ry_cell": 2.647439, "lambda_matdyn": 0.3716, "lambda_matdyn_spectrum_footer": 0.371749033902136, "omega_log_matdyn_K": 341.3716, "a2F_matdyn_min": 0.0, "a2F_matdyn_negative_rows": 0 }, { "sigma_Ry": 0.02, "lambda_qsum": 0.374486, "lambda_qsum_from_mode_text": 0.3744859375, "lambda_native_integral": 0.374547, "lambda_printed_spectrum_integral": 0.3745445563188833, "omega_log_K": 343.741, "mu_star": 0.1, "Tc_formula_K": 0.969046002012425, "Tc_native_K": 0.969, "DOS_EF_states_spin_Ry_cell": 2.646097, "lambda_matdyn": 0.3739, "lambda_matdyn_spectrum_footer": 0.374096616223644, "omega_log_matdyn_K": 341.8921, "a2F_matdyn_min": 0.0, "a2F_matdyn_negative_rows": 0 }, { "sigma_Ry": 0.025, "lambda_qsum": 0.374613, "lambda_qsum_from_mode_text": 0.3746125, "lambda_native_integral": 0.374674, "lambda_printed_spectrum_integral": 0.37467149357877605, "omega_log_K": 343.537, "mu_star": 0.1, "Tc_formula_K": 0.970575226299115, "Tc_native_K": 0.971, "DOS_EF_states_spin_Ry_cell": 2.643523, "lambda_matdyn": 0.3722, "lambda_matdyn_spectrum_footer": 0.372388629687859, "omega_log_matdyn_K": 341.7744, "a2F_matdyn_min": 0.0, "a2F_matdyn_negative_rows": 0 }, { "sigma_Ry": 0.03, "lambda_qsum": 0.373773, "lambda_qsum_from_mode_text": 0.3737734375, "lambda_native_integral": 0.373835, "lambda_printed_spectrum_integral": 0.37383269087947213, "omega_log_K": 342.831, "mu_star": 0.1, "Tc_formula_K": 0.9547385185250545, "Tc_native_K": 0.955, "DOS_EF_states_spin_Ry_cell": 2.643829, "lambda_matdyn": 0.3696, "lambda_matdyn_spectrum_footer": 0.369768965550678, "omega_log_matdyn_K": 340.9769, "a2F_matdyn_min": 0.0, "a2F_matdyn_negative_rows": 0 }, { "sigma_Ry": 0.035, "lambda_qsum": 0.373581, "lambda_qsum_from_mode_text": 0.37358125, "lambda_native_integral": 0.373643, "lambda_printed_spectrum_integral": 0.373640977151823, "omega_log_K": 342.006, "mu_star": 0.1, "Tc_formula_K": 0.9493004495024966, "Tc_native_K": 0.949, "DOS_EF_states_spin_Ry_cell": 2.645823, "lambda_matdyn": 0.3676, "lambda_matdyn_spectrum_footer": 0.367801389265785, "omega_log_matdyn_K": 339.9898, "a2F_matdyn_min": 0.0, "a2F_matdyn_negative_rows": 0 }, { "sigma_Ry": 0.04, "lambda_qsum": 0.374086, "lambda_qsum_from_mode_text": 0.3740859375, "lambda_native_integral": 0.374148, "lambda_printed_spectrum_integral": 0.3741460366399078, "omega_log_K": 341.243, "mu_star": 0.1, "Tc_formula_K": 0.9554370143407973, "Tc_native_K": 0.955, "DOS_EF_states_spin_Ry_cell": 2.648339, "lambda_matdyn": 0.3661, "lambda_matdyn_spectrum_footer": 0.366248479431792, "omega_log_matdyn_K": 339.1662, "a2F_matdyn_min": 0.0, "a2F_matdyn_negative_rows": 0 }, { "sigma_Ry": 0.045, "lambda_qsum": 0.375022, "lambda_qsum_from_mode_text": 0.375021875, "lambda_native_integral": 0.375085, "lambda_printed_spectrum_integral": 0.3750825658290412, "omega_log_K": 340.631, "mu_star": 0.1, "Tc_formula_K": 0.9691019968365834, "Tc_native_K": 0.969, "DOS_EF_states_spin_Ry_cell": 2.650827, "lambda_matdyn": 0.3643, "lambda_matdyn_spectrum_footer": 0.3644912357383, "omega_log_matdyn_K": 338.6846, "a2F_matdyn_min": 0.0, "a2F_matdyn_negative_rows": 0 }, { "sigma_Ry": 0.05, "lambda_qsum": 0.376041, "lambda_qsum_from_mode_text": 0.376040625, "lambda_native_integral": 0.376104, "lambda_printed_spectrum_integral": 0.3761013763102494, "omega_log_K": 340.145, "mu_star": 0.1, "Tc_formula_K": 0.9845948691052024, "Tc_native_K": 0.985, "DOS_EF_states_spin_Ry_cell": 2.653067, "lambda_matdyn": 0.362, "lambda_matdyn_spectrum_footer": 0.362162524614336, "omega_log_matdyn_K": 338.5839, "a2F_matdyn_min": 0.0, "a2F_matdyn_negative_rows": 0 } ], "assessment": "native complete; q/k/cutoff/smearing convergence not established; mu_star is assumed; no accepted material Tc" }