----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:28:04]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.872618890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.872618890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.872618890000000 Atomic positions (fractional): *1 P 0.21196598170587 0.28803401829413 0.71196598170587 30.974 2 P 0.28803401829413 0.71196598170587 0.21196598170587 30.974 3 P 0.71196598170587 0.21196598170587 0.28803401829413 30.974 4 P 0.78803401829413 0.78803401829413 0.78803401829413 30.974 5 P 0.78803401829413 0.71196598170587 0.28803401829413 30.974 6 P 0.71196598170587 0.28803401829413 0.78803401829413 30.974 7 P 0.28803401829413 0.78803401829413 0.71196598170587 30.974 8 P 0.21196598170587 0.21196598170587 0.21196598170587 30.974 *9 P 0.31783841948226 0.18216158051774 0.81783841948226 30.974 10 P 0.18216158051774 0.81783841948226 0.31783841948226 30.974 11 P 0.81783841948226 0.31783841948226 0.18216158051774 30.974 12 P 0.68216158051774 0.68216158051774 0.68216158051774 30.974 13 P 0.68216158051774 0.81783841948226 0.18216158051774 30.974 14 P 0.81783841948226 0.18216158051774 0.68216158051774 30.974 15 P 0.18216158051774 0.68216158051774 0.81783841948226 30.974 16 P 0.31783841948226 0.31783841948226 0.31783841948226 30.974 *17 Cl 0.96301592463879 0.02022204562504 0.21908856653963 35.453 18 Cl 0.46301592463879 0.47977795437496 0.78091143346036 35.453 19 Cl 0.03698407536121 0.52022204562504 0.28091143346037 35.453 20 Cl 0.47977795437496 0.78091143346036 0.46301592463879 35.453 21 Cl 0.28091143346037 0.03698407536121 0.52022204562504 35.453 22 Cl 0.78091143346036 0.46301592463879 0.47977795437496 35.453 23 Cl 0.02022204562504 0.21908856653963 0.96301592463879 35.453 24 Cl 0.21908856653963 0.96301592463879 0.02022204562504 35.453 25 Cl 0.52022204562504 0.28091143346037 0.03698407536121 35.453 26 Cl 0.97977795437496 0.71908856653964 0.53698407536121 35.453 27 Cl 0.71908856653964 0.53698407536121 0.97977795437496 35.453 28 Cl 0.53698407536121 0.97977795437496 0.71908856653964 35.453 29 Cl 0.03698407536121 0.97977795437496 0.78091143346036 35.453 30 Cl 0.53698407536121 0.52022204562504 0.21908856653963 35.453 31 Cl 0.96301592463879 0.47977795437496 0.71908856653964 35.453 32 Cl 0.52022204562504 0.21908856653963 0.53698407536121 35.453 33 Cl 0.71908856653964 0.96301592463879 0.47977795437496 35.453 34 Cl 0.21908856653963 0.53698407536121 0.52022204562504 35.453 35 Cl 0.97977795437496 0.78091143346036 0.03698407536121 35.453 36 Cl 0.78091143346036 0.03698407536121 0.97977795437496 35.453 37 Cl 0.47977795437496 0.71908856653964 0.96301592463879 35.453 38 Cl 0.02022204562504 0.28091143346037 0.46301592463879 35.453 39 Cl 0.28091143346037 0.46301592463879 0.02022204562504 35.453 40 Cl 0.46301592463879 0.02022204562504 0.28091143346037 35.453 *41 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 42 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 43 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 44 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 *45 Cd 0.01497451469178 0.27616671257149 0.23472340984424 112.411 46 Cd 0.51497451469178 0.22383328742851 0.76527659015576 112.411 47 Cd 0.98502548530822 0.77616671257149 0.26527659015576 112.411 48 Cd 0.22383328742851 0.76527659015576 0.51497451469178 112.411 49 Cd 0.26527659015576 0.98502548530822 0.77616671257149 112.411 50 Cd 0.76527659015576 0.51497451469178 0.22383328742851 112.411 51 Cd 0.27616671257149 0.23472340984424 0.01497451469178 112.411 52 Cd 0.23472340984424 0.01497451469178 0.27616671257149 112.411 53 Cd 0.77616671257149 0.26527659015576 0.98502548530822 112.411 54 Cd 0.72383328742851 0.73472340984424 0.48502548530822 112.411 55 Cd 0.73472340984424 0.48502548530822 0.72383328742851 112.411 56 Cd 0.48502548530822 0.72383328742851 0.73472340984424 112.411 57 Cd 0.98502548530822 0.72383328742851 0.76527659015576 112.411 58 Cd 0.48502548530822 0.77616671257149 0.23472340984424 112.411 59 Cd 0.01497451469178 0.22383328742851 0.73472340984424 112.411 60 Cd 0.77616671257149 0.23472340984424 0.48502548530822 112.411 61 Cd 0.73472340984424 0.01497451469178 0.22383328742851 112.411 62 Cd 0.23472340984424 0.48502548530822 0.77616671257149 112.411 63 Cd 0.72383328742851 0.76527659015576 0.98502548530822 112.411 64 Cd 0.76527659015576 0.98502548530822 0.72383328742851 112.411 65 Cd 0.22383328742851 0.73472340984424 0.01497451469178 112.411 66 Cd 0.27616671257149 0.26527659015576 0.51497451469178 112.411 67 Cd 0.26527659015576 0.51497451469178 0.27616671257149 112.411 68 Cd 0.51497451469178 0.27616671257149 0.26527659015576 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.872618890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.872618890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.872618890000000 Atomic positions (fractional): *1 P 0.21196598170587 0.28803401829413 0.71196598170587 30.974 > 1 2 P 0.28803401829413 0.71196598170587 0.21196598170587 30.974 > 2 3 P 0.71196598170587 0.21196598170587 0.28803401829413 30.974 > 3 4 P 0.78803401829413 0.78803401829413 0.78803401829413 30.974 > 4 5 P 0.78803401829413 0.71196598170587 0.28803401829413 30.974 > 5 6 P 0.71196598170587 0.28803401829413 0.78803401829413 30.974 > 6 7 P 0.28803401829413 0.78803401829413 0.71196598170587 30.974 > 7 8 P 0.21196598170587 0.21196598170587 0.21196598170587 30.974 > 8 *9 P 0.31783841948226 0.18216158051774 0.81783841948226 30.974 > 9 10 P 0.18216158051774 0.81783841948226 0.31783841948226 30.974 > 10 11 P 0.81783841948226 0.31783841948226 0.18216158051774 30.974 > 11 12 P 0.68216158051774 0.68216158051774 0.68216158051774 30.974 > 12 13 P 0.68216158051774 0.81783841948226 0.18216158051774 30.974 > 13 14 P 0.81783841948226 0.18216158051774 0.68216158051774 30.974 > 14 15 P 0.18216158051774 0.68216158051774 0.81783841948226 30.974 > 15 16 P 0.31783841948226 0.31783841948226 0.31783841948226 30.974 > 16 *17 Cl 0.96301592463879 0.02022204562504 0.21908856653963 35.453 > 17 18 Cl 0.46301592463879 0.47977795437496 0.78091143346036 35.453 > 18 19 Cl 0.03698407536121 0.52022204562504 0.28091143346037 35.453 > 19 20 Cl 0.47977795437496 0.78091143346036 0.46301592463879 35.453 > 20 21 Cl 0.28091143346037 0.03698407536121 0.52022204562504 35.453 > 21 22 Cl 0.78091143346036 0.46301592463879 0.47977795437496 35.453 > 22 23 Cl 0.02022204562504 0.21908856653963 0.96301592463879 35.453 > 23 24 Cl 0.21908856653963 0.96301592463879 0.02022204562504 35.453 > 24 25 Cl 0.52022204562504 0.28091143346037 0.03698407536121 35.453 > 25 26 Cl 0.97977795437496 0.71908856653964 0.53698407536121 35.453 > 26 27 Cl 0.71908856653964 0.53698407536121 0.97977795437496 35.453 > 27 28 Cl 0.53698407536121 0.97977795437496 0.71908856653964 35.453 > 28 29 Cl 0.03698407536121 0.97977795437496 0.78091143346036 35.453 > 29 30 Cl 0.53698407536121 0.52022204562504 0.21908856653963 35.453 > 30 31 Cl 0.96301592463879 0.47977795437496 0.71908856653964 35.453 > 31 32 Cl 0.52022204562504 0.21908856653963 0.53698407536121 35.453 > 32 33 Cl 0.71908856653964 0.96301592463879 0.47977795437496 35.453 > 33 34 Cl 0.21908856653963 0.53698407536121 0.52022204562504 35.453 > 34 35 Cl 0.97977795437496 0.78091143346036 0.03698407536121 35.453 > 35 36 Cl 0.78091143346036 0.03698407536121 0.97977795437496 35.453 > 36 37 Cl 0.47977795437496 0.71908856653964 0.96301592463879 35.453 > 37 38 Cl 0.02022204562504 0.28091143346037 0.46301592463879 35.453 > 38 39 Cl 0.28091143346037 0.46301592463879 0.02022204562504 35.453 > 39 40 Cl 0.46301592463879 0.02022204562504 0.28091143346037 35.453 > 40 *41 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 41 42 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 42 43 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 43 44 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 44 *45 Cd 0.01497451469178 0.27616671257149 0.23472340984424 112.411 > 45 46 Cd 0.51497451469178 0.22383328742851 0.76527659015576 112.411 > 46 47 Cd 0.98502548530822 0.77616671257149 0.26527659015576 112.411 > 47 48 Cd 0.22383328742851 0.76527659015576 0.51497451469178 112.411 > 48 49 Cd 0.26527659015576 0.98502548530822 0.77616671257149 112.411 > 49 50 Cd 0.76527659015576 0.51497451469178 0.22383328742851 112.411 > 50 51 Cd 0.27616671257149 0.23472340984424 0.01497451469178 112.411 > 51 52 Cd 0.23472340984424 0.01497451469178 0.27616671257149 112.411 > 52 53 Cd 0.77616671257149 0.26527659015576 0.98502548530822 112.411 > 53 54 Cd 0.72383328742851 0.73472340984424 0.48502548530822 112.411 > 54 55 Cd 0.73472340984424 0.48502548530822 0.72383328742851 112.411 > 55 56 Cd 0.48502548530822 0.72383328742851 0.73472340984424 112.411 > 56 57 Cd 0.98502548530822 0.72383328742851 0.76527659015576 112.411 > 57 58 Cd 0.48502548530822 0.77616671257149 0.23472340984424 112.411 > 58 59 Cd 0.01497451469178 0.22383328742851 0.73472340984424 112.411 > 59 60 Cd 0.77616671257149 0.23472340984424 0.48502548530822 112.411 > 60 61 Cd 0.73472340984424 0.01497451469178 0.22383328742851 112.411 > 61 62 Cd 0.23472340984424 0.48502548530822 0.77616671257149 112.411 > 62 63 Cd 0.72383328742851 0.76527659015576 0.98502548530822 112.411 > 63 64 Cd 0.76527659015576 0.98502548530822 0.72383328742851 112.411 > 64 65 Cd 0.22383328742851 0.73472340984424 0.01497451469178 112.411 > 65 66 Cd 0.27616671257149 0.26527659015576 0.51497451469178 112.411 > 66 67 Cd 0.26527659015576 0.51497451469178 0.27616671257149 112.411 > 67 68 Cd 0.51497451469178 0.27616671257149 0.26527659015576 112.411 > 68 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.872618890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.872618890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.872618890000000 Atomic positions (fractional): *1 P 0.21196598170587 0.28803401829413 0.71196598170587 30.974 > 1 2 P 0.28803401829413 0.71196598170587 0.21196598170587 30.974 > 2 3 P 0.71196598170587 0.21196598170587 0.28803401829413 30.974 > 3 4 P 0.78803401829413 0.78803401829413 0.78803401829413 30.974 > 4 5 P 0.78803401829413 0.71196598170587 0.28803401829413 30.974 > 5 6 P 0.71196598170587 0.28803401829413 0.78803401829413 30.974 > 6 7 P 0.28803401829413 0.78803401829413 0.71196598170587 30.974 > 7 8 P 0.21196598170587 0.21196598170587 0.21196598170587 30.974 > 8 *9 P 0.31783841948226 0.18216158051774 0.81783841948226 30.974 > 9 10 P 0.18216158051774 0.81783841948226 0.31783841948226 30.974 > 10 11 P 0.81783841948226 0.31783841948226 0.18216158051774 30.974 > 11 12 P 0.68216158051774 0.68216158051774 0.68216158051774 30.974 > 12 13 P 0.68216158051774 0.81783841948226 0.18216158051774 30.974 > 13 14 P 0.81783841948226 0.18216158051774 0.68216158051774 30.974 > 14 15 P 0.18216158051774 0.68216158051774 0.81783841948226 30.974 > 15 16 P 0.31783841948226 0.31783841948226 0.31783841948226 30.974 > 16 *17 Cl 0.96301592463879 0.02022204562504 0.21908856653963 35.453 > 17 18 Cl 0.46301592463879 0.47977795437496 0.78091143346036 35.453 > 18 19 Cl 0.03698407536121 0.52022204562504 0.28091143346037 35.453 > 19 20 Cl 0.47977795437496 0.78091143346036 0.46301592463879 35.453 > 20 21 Cl 0.28091143346037 0.03698407536121 0.52022204562504 35.453 > 21 22 Cl 0.78091143346036 0.46301592463879 0.47977795437496 35.453 > 22 23 Cl 0.02022204562504 0.21908856653963 0.96301592463879 35.453 > 23 24 Cl 0.21908856653963 0.96301592463879 0.02022204562504 35.453 > 24 25 Cl 0.52022204562504 0.28091143346037 0.03698407536121 35.453 > 25 26 Cl 0.97977795437496 0.71908856653964 0.53698407536121 35.453 > 26 27 Cl 0.71908856653964 0.53698407536121 0.97977795437496 35.453 > 27 28 Cl 0.53698407536121 0.97977795437496 0.71908856653964 35.453 > 28 29 Cl 0.03698407536121 0.97977795437496 0.78091143346036 35.453 > 29 30 Cl 0.53698407536121 0.52022204562504 0.21908856653963 35.453 > 30 31 Cl 0.96301592463879 0.47977795437496 0.71908856653964 35.453 > 31 32 Cl 0.52022204562504 0.21908856653963 0.53698407536121 35.453 > 32 33 Cl 0.71908856653964 0.96301592463879 0.47977795437496 35.453 > 33 34 Cl 0.21908856653963 0.53698407536121 0.52022204562504 35.453 > 34 35 Cl 0.97977795437496 0.78091143346036 0.03698407536121 35.453 > 35 36 Cl 0.78091143346036 0.03698407536121 0.97977795437496 35.453 > 36 37 Cl 0.47977795437496 0.71908856653964 0.96301592463879 35.453 > 37 38 Cl 0.02022204562504 0.28091143346037 0.46301592463879 35.453 > 38 39 Cl 0.28091143346037 0.46301592463879 0.02022204562504 35.453 > 39 40 Cl 0.46301592463879 0.02022204562504 0.28091143346037 35.453 > 40 *41 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 41 42 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 42 43 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 43 44 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 44 *45 Cd 0.01497451469178 0.27616671257149 0.23472340984424 112.411 > 45 46 Cd 0.51497451469178 0.22383328742851 0.76527659015576 112.411 > 46 47 Cd 0.98502548530822 0.77616671257149 0.26527659015576 112.411 > 47 48 Cd 0.22383328742851 0.76527659015576 0.51497451469178 112.411 > 48 49 Cd 0.26527659015576 0.98502548530822 0.77616671257149 112.411 > 49 50 Cd 0.76527659015576 0.51497451469178 0.22383328742851 112.411 > 50 51 Cd 0.27616671257149 0.23472340984424 0.01497451469178 112.411 > 51 52 Cd 0.23472340984424 0.01497451469178 0.27616671257149 112.411 > 52 53 Cd 0.77616671257149 0.26527659015576 0.98502548530822 112.411 > 53 54 Cd 0.72383328742851 0.73472340984424 0.48502548530822 112.411 > 54 55 Cd 0.73472340984424 0.48502548530822 0.72383328742851 112.411 > 55 56 Cd 0.48502548530822 0.72383328742851 0.73472340984424 112.411 > 56 57 Cd 0.98502548530822 0.72383328742851 0.76527659015576 112.411 > 57 58 Cd 0.48502548530822 0.77616671257149 0.23472340984424 112.411 > 58 59 Cd 0.01497451469178 0.22383328742851 0.73472340984424 112.411 > 59 60 Cd 0.77616671257149 0.23472340984424 0.48502548530822 112.411 > 60 61 Cd 0.73472340984424 0.01497451469178 0.22383328742851 112.411 > 61 62 Cd 0.23472340984424 0.48502548530822 0.77616671257149 112.411 > 62 63 Cd 0.72383328742851 0.76527659015576 0.98502548530822 112.411 > 63 64 Cd 0.76527659015576 0.98502548530822 0.72383328742851 112.411 > 64 65 Cd 0.22383328742851 0.73472340984424 0.01497451469178 112.411 > 65 66 Cd 0.27616671257149 0.26527659015576 0.51497451469178 112.411 > 66 67 Cd 0.26527659015576 0.51497451469178 0.27616671257149 112.411 > 67 68 Cd 0.51497451469178 0.27616671257149 0.26527659015576 112.411 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8378495 0.0000000 0.0000000 0.0000000 5.8378495 0.0000000 0.0000000 0.0000000 5.8378495 -------------------------- Born effective charges -------------------------- 1 P -0.9217891 -0.3213081 0.1088016 -0.1088016 -0.9217891 -0.3213081 0.3213081 -0.1088016 -0.9217891 2 P -0.9217891 -0.3213081 -0.1088016 -0.1088016 -0.9217891 0.3213081 -0.3213081 0.1088016 -0.9217891 3 P -0.9217891 0.3213081 -0.1088016 0.1088016 -0.9217891 -0.3213081 -0.3213081 -0.1088016 -0.9217891 4 P -0.9217891 0.3213081 0.1088016 0.1088016 -0.9217891 0.3213081 0.3213081 0.1088016 -0.9217891 5 P -0.9217891 -0.3213081 0.1088016 -0.1088016 -0.9217891 -0.3213081 0.3213081 -0.1088016 -0.9217891 6 P -0.9217891 -0.3213081 -0.1088016 -0.1088016 -0.9217891 0.3213081 -0.3213081 0.1088016 -0.9217891 7 P -0.9217891 0.3213081 -0.1088016 0.1088016 -0.9217891 -0.3213081 -0.3213081 -0.1088016 -0.9217891 8 P -0.9217891 0.3213081 0.1088016 0.1088016 -0.9217891 0.3213081 0.3213081 0.1088016 -0.9217891 9 P -0.9877532 -0.2453159 0.1824363 -0.1824363 -0.9877532 -0.2453159 0.2453159 -0.1824363 -0.9877532 10 P -0.9877532 -0.2453159 -0.1824363 -0.1824363 -0.9877532 0.2453159 -0.2453159 0.1824363 -0.9877532 11 P -0.9877532 0.2453159 -0.1824363 0.1824363 -0.9877532 -0.2453159 -0.2453159 -0.1824363 -0.9877532 12 P -0.9877532 0.2453159 0.1824363 0.1824363 -0.9877532 0.2453159 0.2453159 0.1824363 -0.9877532 13 P -0.9877532 -0.2453159 0.1824363 -0.1824363 -0.9877532 -0.2453159 0.2453159 -0.1824363 -0.9877532 14 P -0.9877532 -0.2453159 -0.1824363 -0.1824363 -0.9877532 0.2453159 -0.2453159 0.1824363 -0.9877532 15 P -0.9877532 0.2453159 -0.1824363 0.1824363 -0.9877532 -0.2453159 -0.2453159 -0.1824363 -0.9877532 16 P -0.9877532 0.2453159 0.1824363 0.1824363 -0.9877532 0.2453159 0.2453159 0.1824363 -0.9877532 17 Cl -1.9929454 0.0763483 0.1127281 0.0220480 -1.8175140 0.0555421 0.1227913 0.0891069 -1.1215093 18 Cl -1.9929454 -0.0763483 -0.1127281 -0.0220480 -1.8175140 0.0555421 -0.1227913 0.0891069 -1.1215093 19 Cl -1.9929454 -0.0763483 0.1127281 -0.0220480 -1.8175140 -0.0555421 0.1227913 -0.0891069 -1.1215093 20 Cl -1.8175140 0.0555421 -0.0220480 0.0891069 -1.1215093 -0.1227913 -0.0763483 -0.1127281 -1.9929454 21 Cl -1.1215093 0.1227913 -0.0891069 0.1127281 -1.9929454 -0.0763483 -0.0555421 -0.0220480 -1.8175140 22 Cl -1.1215093 -0.1227913 0.0891069 -0.1127281 -1.9929454 -0.0763483 0.0555421 -0.0220480 -1.8175140 23 Cl -1.8175140 0.0555421 0.0220480 0.0891069 -1.1215093 0.1227913 0.0763483 0.1127281 -1.9929454 24 Cl -1.1215093 0.1227913 0.0891069 0.1127281 -1.9929454 0.0763483 0.0555421 0.0220480 -1.8175140 25 Cl -1.8175140 -0.0555421 -0.0220480 -0.0891069 -1.1215093 0.1227913 -0.0763483 0.1127281 -1.9929454 26 Cl -1.8175140 -0.0555421 0.0220480 -0.0891069 -1.1215093 -0.1227913 0.0763483 -0.1127281 -1.9929454 27 Cl -1.1215093 -0.1227913 -0.0891069 -0.1127281 -1.9929454 0.0763483 -0.0555421 0.0220480 -1.8175140 28 Cl -1.9929454 0.0763483 -0.1127281 0.0220480 -1.8175140 -0.0555421 -0.1227913 -0.0891069 -1.1215093 29 Cl -1.9929454 0.0763483 0.1127281 0.0220480 -1.8175140 0.0555421 0.1227913 0.0891069 -1.1215093 30 Cl -1.9929454 -0.0763483 -0.1127281 -0.0220480 -1.8175140 0.0555421 -0.1227913 0.0891069 -1.1215093 31 Cl -1.9929454 -0.0763483 0.1127281 -0.0220480 -1.8175140 -0.0555421 0.1227913 -0.0891069 -1.1215093 32 Cl -1.8175140 0.0555421 -0.0220480 0.0891069 -1.1215093 -0.1227913 -0.0763483 -0.1127281 -1.9929454 33 Cl -1.1215093 0.1227913 -0.0891069 0.1127281 -1.9929454 -0.0763483 -0.0555421 -0.0220480 -1.8175140 34 Cl -1.1215093 -0.1227913 0.0891069 -0.1127281 -1.9929454 -0.0763483 0.0555421 -0.0220480 -1.8175140 35 Cl -1.8175140 0.0555421 0.0220480 0.0891069 -1.1215093 0.1227913 0.0763483 0.1127281 -1.9929454 36 Cl -1.1215093 0.1227913 0.0891069 0.1127281 -1.9929454 0.0763483 0.0555421 0.0220480 -1.8175140 37 Cl -1.8175140 -0.0555421 -0.0220480 -0.0891069 -1.1215093 0.1227913 -0.0763483 0.1127281 -1.9929454 38 Cl -1.8175140 -0.0555421 0.0220480 -0.0891069 -1.1215093 -0.1227913 0.0763483 -0.1127281 -1.9929454 39 Cl -1.1215093 -0.1227913 -0.0891069 -0.1127281 -1.9929454 0.0763483 -0.0555421 0.0220480 -1.8175140 40 Cl -1.9929454 0.0763483 -0.1127281 0.0220480 -1.8175140 -0.0555421 -0.1227913 -0.0891069 -1.1215093 41 Cd 2.3188195 0.1033485 -0.2371095 0.2371095 2.3188195 0.1033485 -0.1033485 0.2371095 2.3188195 42 Cd 2.3188195 0.1033485 0.2371095 0.2371095 2.3188195 -0.1033485 0.1033485 -0.2371095 2.3188195 43 Cd 2.3188195 -0.1033485 0.2371095 -0.2371095 2.3188195 0.1033485 0.1033485 0.2371095 2.3188195 44 Cd 2.3188195 -0.1033485 -0.2371095 -0.2371095 2.3188195 -0.1033485 -0.1033485 -0.2371095 2.3188195 45 Cd 2.2417502 -0.1812617 0.1203740 -0.1658085 1.6667447 0.5284564 0.1152744 0.4992335 1.7736064 46 Cd 2.2417502 0.1812617 -0.1203740 0.1658085 1.6667447 0.5284564 -0.1152744 0.4992335 1.7736064 47 Cd 2.2417502 0.1812617 0.1203740 0.1658085 1.6667447 -0.5284564 0.1152744 -0.4992335 1.7736064 48 Cd 1.6667447 0.5284564 0.1658085 0.4992335 1.7736064 -0.1152744 0.1812617 -0.1203740 2.2417502 49 Cd 1.7736064 0.1152744 -0.4992335 0.1203740 2.2417502 0.1812617 -0.5284564 0.1658085 1.6667447 50 Cd 1.7736064 -0.1152744 0.4992335 -0.1203740 2.2417502 0.1812617 0.5284564 0.1658085 1.6667447 51 Cd 1.6667447 0.5284564 -0.1658085 0.4992335 1.7736064 0.1152744 -0.1812617 0.1203740 2.2417502 52 Cd 1.7736064 0.1152744 0.4992335 0.1203740 2.2417502 -0.1812617 0.5284564 -0.1658085 1.6667447 53 Cd 1.6667447 -0.5284564 0.1658085 -0.4992335 1.7736064 0.1152744 0.1812617 0.1203740 2.2417502 54 Cd 1.6667447 -0.5284564 -0.1658085 -0.4992335 1.7736064 -0.1152744 -0.1812617 -0.1203740 2.2417502 55 Cd 1.7736064 -0.1152744 -0.4992335 -0.1203740 2.2417502 -0.1812617 -0.5284564 -0.1658085 1.6667447 56 Cd 2.2417502 -0.1812617 -0.1203740 -0.1658085 1.6667447 -0.5284564 -0.1152744 -0.4992335 1.7736064 57 Cd 2.2417502 -0.1812617 0.1203740 -0.1658085 1.6667447 0.5284564 0.1152744 0.4992335 1.7736064 58 Cd 2.2417502 0.1812617 -0.1203740 0.1658085 1.6667447 0.5284564 -0.1152744 0.4992335 1.7736064 59 Cd 2.2417502 0.1812617 0.1203740 0.1658085 1.6667447 -0.5284564 0.1152744 -0.4992335 1.7736064 60 Cd 1.6667447 0.5284564 0.1658085 0.4992335 1.7736064 -0.1152744 0.1812617 -0.1203740 2.2417502 61 Cd 1.7736064 0.1152744 -0.4992335 0.1203740 2.2417502 0.1812617 -0.5284564 0.1658085 1.6667447 62 Cd 1.7736064 -0.1152744 0.4992335 -0.1203740 2.2417502 0.1812617 0.5284564 0.1658085 1.6667447 63 Cd 1.6667447 0.5284564 -0.1658085 0.4992335 1.7736064 0.1152744 -0.1812617 0.1203740 2.2417502 64 Cd 1.7736064 0.1152744 0.4992335 0.1203740 2.2417502 -0.1812617 0.5284564 -0.1658085 1.6667447 65 Cd 1.6667447 -0.5284564 0.1658085 -0.4992335 1.7736064 0.1152744 0.1812617 0.1203740 2.2417502 66 Cd 1.6667447 -0.5284564 -0.1658085 -0.4992335 1.7736064 -0.1152744 -0.1812617 -0.1203740 2.2417502 67 Cd 1.7736064 -0.1152744 -0.4992335 -0.1203740 2.2417502 -0.1812617 -0.5284564 -0.1658085 1.6667447 68 Cd 2.2417502 -0.1812617 -0.1203740 -0.1658085 1.6667447 -0.5284564 -0.1152744 -0.4992335 1.7736064 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 204/204 Permutation basis: 20706/20706 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 904 Number of blocks in projector: 904 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 232 eigenvectors found. (2) Block: 500 / 580 (2) 236 eigenvectors found. (2) Block: 580 / 580 (2) 66 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 562 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (904, 877), data: False |-- (324, 315), data: True |-- (580, 562), data: False |-- (580, 562), data: False |-- (580, 28), data: (580, 46) @ (46, 28) |-- (80, 66), data: True |-- (250, 236), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 68 / 68 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 0.179 Solver_block: 200 / 400 - Time: 0.177 Solver_block: 300 / 400 - Time: 0.175 Solver_block: 400 / 400 - Time: 0.177 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.718 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 204/204 Permutation basis: 20706/20706 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 904 Number of blocks in projector: 904 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 232 eigenvectors found. (2) Block: 500 / 580 (2) 236 eigenvectors found. (2) Block: 580 / 580 (2) 66 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 562 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (904, 877), data: False |-- (324, 315), data: True |-- (580, 562), data: False |-- (580, 562), data: False |-- (580, 28), data: (580, 46) @ (46, 28) |-- (80, 66), data: True |-- (250, 236), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:28:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:28:18]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.872618890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.872618890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.872618890000000 Atomic positions (fractional): 1 P 0.21196598170587 0.28803401829413 0.71196598170587 30.974 2 P 0.28803401829413 0.71196598170587 0.21196598170587 30.974 3 P 0.71196598170587 0.21196598170587 0.28803401829413 30.974 4 P 0.78803401829413 0.78803401829413 0.78803401829413 30.974 5 P 0.78803401829413 0.71196598170587 0.28803401829413 30.974 6 P 0.71196598170587 0.28803401829413 0.78803401829413 30.974 7 P 0.28803401829413 0.78803401829413 0.71196598170587 30.974 8 P 0.21196598170587 0.21196598170587 0.21196598170587 30.974 9 P 0.31783841948226 0.18216158051774 0.81783841948226 30.974 10 P 0.18216158051774 0.81783841948226 0.31783841948226 30.974 11 P 0.81783841948226 0.31783841948226 0.18216158051774 30.974 12 P 0.68216158051774 0.68216158051774 0.68216158051774 30.974 13 P 0.68216158051774 0.81783841948226 0.18216158051774 30.974 14 P 0.81783841948226 0.18216158051774 0.68216158051774 30.974 15 P 0.18216158051774 0.68216158051774 0.81783841948226 30.974 16 P 0.31783841948226 0.31783841948226 0.31783841948226 30.974 17 Cl 0.96301592463879 0.02022204562504 0.21908856653963 35.453 18 Cl 0.46301592463879 0.47977795437496 0.78091143346036 35.453 19 Cl 0.03698407536121 0.52022204562504 0.28091143346037 35.453 20 Cl 0.47977795437496 0.78091143346036 0.46301592463879 35.453 21 Cl 0.28091143346037 0.03698407536121 0.52022204562504 35.453 22 Cl 0.78091143346036 0.46301592463879 0.47977795437496 35.453 23 Cl 0.02022204562504 0.21908856653963 0.96301592463879 35.453 24 Cl 0.21908856653963 0.96301592463879 0.02022204562504 35.453 25 Cl 0.52022204562504 0.28091143346037 0.03698407536121 35.453 26 Cl 0.97977795437496 0.71908856653964 0.53698407536121 35.453 27 Cl 0.71908856653964 0.53698407536121 0.97977795437496 35.453 28 Cl 0.53698407536121 0.97977795437496 0.71908856653964 35.453 29 Cl 0.03698407536121 0.97977795437496 0.78091143346036 35.453 30 Cl 0.53698407536121 0.52022204562504 0.21908856653963 35.453 31 Cl 0.96301592463879 0.47977795437496 0.71908856653964 35.453 32 Cl 0.52022204562504 0.21908856653963 0.53698407536121 35.453 33 Cl 0.71908856653964 0.96301592463879 0.47977795437496 35.453 34 Cl 0.21908856653963 0.53698407536121 0.52022204562504 35.453 35 Cl 0.97977795437496 0.78091143346036 0.03698407536121 35.453 36 Cl 0.78091143346036 0.03698407536121 0.97977795437496 35.453 37 Cl 0.47977795437496 0.71908856653964 0.96301592463879 35.453 38 Cl 0.02022204562504 0.28091143346037 0.46301592463879 35.453 39 Cl 0.28091143346037 0.46301592463879 0.02022204562504 35.453 40 Cl 0.46301592463879 0.02022204562504 0.28091143346037 35.453 41 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 42 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 43 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 44 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 45 Cd 0.01497451469178 0.27616671257149 0.23472340984424 112.411 46 Cd 0.51497451469178 0.22383328742851 0.76527659015576 112.411 47 Cd 0.98502548530822 0.77616671257149 0.26527659015576 112.411 48 Cd 0.22383328742851 0.76527659015576 0.51497451469178 112.411 49 Cd 0.26527659015576 0.98502548530822 0.77616671257149 112.411 50 Cd 0.76527659015576 0.51497451469178 0.22383328742851 112.411 51 Cd 0.27616671257149 0.23472340984424 0.01497451469178 112.411 52 Cd 0.23472340984424 0.01497451469178 0.27616671257149 112.411 53 Cd 0.77616671257149 0.26527659015576 0.98502548530822 112.411 54 Cd 0.72383328742851 0.73472340984424 0.48502548530822 112.411 55 Cd 0.73472340984424 0.48502548530822 0.72383328742851 112.411 56 Cd 0.48502548530822 0.72383328742851 0.73472340984424 112.411 57 Cd 0.98502548530822 0.72383328742851 0.76527659015576 112.411 58 Cd 0.48502548530822 0.77616671257149 0.23472340984424 112.411 59 Cd 0.01497451469178 0.22383328742851 0.73472340984424 112.411 60 Cd 0.77616671257149 0.23472340984424 0.48502548530822 112.411 61 Cd 0.73472340984424 0.01497451469178 0.22383328742851 112.411 62 Cd 0.23472340984424 0.48502548530822 0.77616671257149 112.411 63 Cd 0.72383328742851 0.76527659015576 0.98502548530822 112.411 64 Cd 0.76527659015576 0.98502548530822 0.72383328742851 112.411 65 Cd 0.22383328742851 0.73472340984424 0.01497451469178 112.411 66 Cd 0.27616671257149 0.26527659015576 0.51497451469178 112.411 67 Cd 0.26527659015576 0.51497451469178 0.27616671257149 112.411 68 Cd 0.51497451469178 0.27616671257149 0.26527659015576 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.872618890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.872618890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.872618890000000 Atomic positions (fractional): 1 P 0.21196598170587 0.28803401829413 0.71196598170587 30.974 > 1 2 P 0.28803401829413 0.71196598170587 0.21196598170587 30.974 > 2 3 P 0.71196598170587 0.21196598170587 0.28803401829413 30.974 > 3 4 P 0.78803401829413 0.78803401829413 0.78803401829413 30.974 > 4 5 P 0.78803401829413 0.71196598170587 0.28803401829413 30.974 > 5 6 P 0.71196598170587 0.28803401829413 0.78803401829413 30.974 > 6 7 P 0.28803401829413 0.78803401829413 0.71196598170587 30.974 > 7 8 P 0.21196598170587 0.21196598170587 0.21196598170587 30.974 > 8 9 P 0.31783841948226 0.18216158051774 0.81783841948226 30.974 > 9 10 P 0.18216158051774 0.81783841948226 0.31783841948226 30.974 > 10 11 P 0.81783841948226 0.31783841948226 0.18216158051774 30.974 > 11 12 P 0.68216158051774 0.68216158051774 0.68216158051774 30.974 > 12 13 P 0.68216158051774 0.81783841948226 0.18216158051774 30.974 > 13 14 P 0.81783841948226 0.18216158051774 0.68216158051774 30.974 > 14 15 P 0.18216158051774 0.68216158051774 0.81783841948226 30.974 > 15 16 P 0.31783841948226 0.31783841948226 0.31783841948226 30.974 > 16 17 Cl 0.96301592463879 0.02022204562504 0.21908856653963 35.453 > 17 18 Cl 0.46301592463879 0.47977795437496 0.78091143346036 35.453 > 18 19 Cl 0.03698407536121 0.52022204562504 0.28091143346037 35.453 > 19 20 Cl 0.47977795437496 0.78091143346036 0.46301592463879 35.453 > 20 21 Cl 0.28091143346037 0.03698407536121 0.52022204562504 35.453 > 21 22 Cl 0.78091143346036 0.46301592463879 0.47977795437496 35.453 > 22 23 Cl 0.02022204562504 0.21908856653963 0.96301592463879 35.453 > 23 24 Cl 0.21908856653963 0.96301592463879 0.02022204562504 35.453 > 24 25 Cl 0.52022204562504 0.28091143346037 0.03698407536121 35.453 > 25 26 Cl 0.97977795437496 0.71908856653964 0.53698407536121 35.453 > 26 27 Cl 0.71908856653964 0.53698407536121 0.97977795437496 35.453 > 27 28 Cl 0.53698407536121 0.97977795437496 0.71908856653964 35.453 > 28 29 Cl 0.03698407536121 0.97977795437496 0.78091143346036 35.453 > 29 30 Cl 0.53698407536121 0.52022204562504 0.21908856653963 35.453 > 30 31 Cl 0.96301592463879 0.47977795437496 0.71908856653964 35.453 > 31 32 Cl 0.52022204562504 0.21908856653963 0.53698407536121 35.453 > 32 33 Cl 0.71908856653964 0.96301592463879 0.47977795437496 35.453 > 33 34 Cl 0.21908856653963 0.53698407536121 0.52022204562504 35.453 > 34 35 Cl 0.97977795437496 0.78091143346036 0.03698407536121 35.453 > 35 36 Cl 0.78091143346036 0.03698407536121 0.97977795437496 35.453 > 36 37 Cl 0.47977795437496 0.71908856653964 0.96301592463879 35.453 > 37 38 Cl 0.02022204562504 0.28091143346037 0.46301592463879 35.453 > 38 39 Cl 0.28091143346037 0.46301592463879 0.02022204562504 35.453 > 39 40 Cl 0.46301592463879 0.02022204562504 0.28091143346037 35.453 > 40 41 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 41 42 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 42 43 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 43 44 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 44 45 Cd 0.01497451469178 0.27616671257149 0.23472340984424 112.411 > 45 46 Cd 0.51497451469178 0.22383328742851 0.76527659015576 112.411 > 46 47 Cd 0.98502548530822 0.77616671257149 0.26527659015576 112.411 > 47 48 Cd 0.22383328742851 0.76527659015576 0.51497451469178 112.411 > 48 49 Cd 0.26527659015576 0.98502548530822 0.77616671257149 112.411 > 49 50 Cd 0.76527659015576 0.51497451469178 0.22383328742851 112.411 > 50 51 Cd 0.27616671257149 0.23472340984424 0.01497451469178 112.411 > 51 52 Cd 0.23472340984424 0.01497451469178 0.27616671257149 112.411 > 52 53 Cd 0.77616671257149 0.26527659015576 0.98502548530822 112.411 > 53 54 Cd 0.72383328742851 0.73472340984424 0.48502548530822 112.411 > 54 55 Cd 0.73472340984424 0.48502548530822 0.72383328742851 112.411 > 55 56 Cd 0.48502548530822 0.72383328742851 0.73472340984424 112.411 > 56 57 Cd 0.98502548530822 0.72383328742851 0.76527659015576 112.411 > 57 58 Cd 0.48502548530822 0.77616671257149 0.23472340984424 112.411 > 58 59 Cd 0.01497451469178 0.22383328742851 0.73472340984424 112.411 > 59 60 Cd 0.77616671257149 0.23472340984424 0.48502548530822 112.411 > 60 61 Cd 0.73472340984424 0.01497451469178 0.22383328742851 112.411 > 61 62 Cd 0.23472340984424 0.48502548530822 0.77616671257149 112.411 > 62 63 Cd 0.72383328742851 0.76527659015576 0.98502548530822 112.411 > 63 64 Cd 0.76527659015576 0.98502548530822 0.72383328742851 112.411 > 64 65 Cd 0.22383328742851 0.73472340984424 0.01497451469178 112.411 > 65 66 Cd 0.27616671257149 0.26527659015576 0.51497451469178 112.411 > 66 67 Cd 0.26527659015576 0.51497451469178 0.27616671257149 112.411 > 67 68 Cd 0.51497451469178 0.27616671257149 0.26527659015576 112.411 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8378495 0.0000000 0.0000000 0.0000000 5.8378495 0.0000000 0.0000000 0.0000000 5.8378495 -------------------------- Born effective charges -------------------------- 1 P -0.9217891 -0.3213081 0.1088016 -0.1088016 -0.9217891 -0.3213081 0.3213081 -0.1088016 -0.9217891 2 P -0.9217891 -0.3213081 -0.1088016 -0.1088016 -0.9217891 0.3213081 -0.3213081 0.1088016 -0.9217891 3 P -0.9217891 0.3213081 -0.1088016 0.1088016 -0.9217891 -0.3213081 -0.3213081 -0.1088016 -0.9217891 4 P -0.9217891 0.3213081 0.1088016 0.1088016 -0.9217891 0.3213081 0.3213081 0.1088016 -0.9217891 5 P -0.9217891 -0.3213081 0.1088016 -0.1088016 -0.9217891 -0.3213081 0.3213081 -0.1088016 -0.9217891 6 P -0.9217891 -0.3213081 -0.1088016 -0.1088016 -0.9217891 0.3213081 -0.3213081 0.1088016 -0.9217891 7 P -0.9217891 0.3213081 -0.1088016 0.1088016 -0.9217891 -0.3213081 -0.3213081 -0.1088016 -0.9217891 8 P -0.9217891 0.3213081 0.1088016 0.1088016 -0.9217891 0.3213081 0.3213081 0.1088016 -0.9217891 9 P -0.9877532 -0.2453159 0.1824363 -0.1824363 -0.9877532 -0.2453159 0.2453159 -0.1824363 -0.9877532 10 P -0.9877532 -0.2453159 -0.1824363 -0.1824363 -0.9877532 0.2453159 -0.2453159 0.1824363 -0.9877532 11 P -0.9877532 0.2453159 -0.1824363 0.1824363 -0.9877532 -0.2453159 -0.2453159 -0.1824363 -0.9877532 12 P -0.9877532 0.2453159 0.1824363 0.1824363 -0.9877532 0.2453159 0.2453159 0.1824363 -0.9877532 13 P -0.9877532 -0.2453159 0.1824363 -0.1824363 -0.9877532 -0.2453159 0.2453159 -0.1824363 -0.9877532 14 P -0.9877532 -0.2453159 -0.1824363 -0.1824363 -0.9877532 0.2453159 -0.2453159 0.1824363 -0.9877532 15 P -0.9877532 0.2453159 -0.1824363 0.1824363 -0.9877532 -0.2453159 -0.2453159 -0.1824363 -0.9877532 16 P -0.9877532 0.2453159 0.1824363 0.1824363 -0.9877532 0.2453159 0.2453159 0.1824363 -0.9877532 17 Cl -1.9929454 0.0763483 0.1127281 0.0220480 -1.8175140 0.0555421 0.1227913 0.0891069 -1.1215093 18 Cl -1.9929454 -0.0763483 -0.1127281 -0.0220480 -1.8175140 0.0555421 -0.1227913 0.0891069 -1.1215093 19 Cl -1.9929454 -0.0763483 0.1127281 -0.0220480 -1.8175140 -0.0555421 0.1227913 -0.0891069 -1.1215093 20 Cl -1.8175140 0.0555421 -0.0220480 0.0891069 -1.1215093 -0.1227913 -0.0763483 -0.1127281 -1.9929454 21 Cl -1.1215093 0.1227913 -0.0891069 0.1127281 -1.9929454 -0.0763483 -0.0555421 -0.0220480 -1.8175140 22 Cl -1.1215093 -0.1227913 0.0891069 -0.1127281 -1.9929454 -0.0763483 0.0555421 -0.0220480 -1.8175140 23 Cl -1.8175140 0.0555421 0.0220480 0.0891069 -1.1215093 0.1227913 0.0763483 0.1127281 -1.9929454 24 Cl -1.1215093 0.1227913 0.0891069 0.1127281 -1.9929454 0.0763483 0.0555421 0.0220480 -1.8175140 25 Cl -1.8175140 -0.0555421 -0.0220480 -0.0891069 -1.1215093 0.1227913 -0.0763483 0.1127281 -1.9929454 26 Cl -1.8175140 -0.0555421 0.0220480 -0.0891069 -1.1215093 -0.1227913 0.0763483 -0.1127281 -1.9929454 27 Cl -1.1215093 -0.1227913 -0.0891069 -0.1127281 -1.9929454 0.0763483 -0.0555421 0.0220480 -1.8175140 28 Cl -1.9929454 0.0763483 -0.1127281 0.0220480 -1.8175140 -0.0555421 -0.1227913 -0.0891069 -1.1215093 29 Cl -1.9929454 0.0763483 0.1127281 0.0220480 -1.8175140 0.0555421 0.1227913 0.0891069 -1.1215093 30 Cl -1.9929454 -0.0763483 -0.1127281 -0.0220480 -1.8175140 0.0555421 -0.1227913 0.0891069 -1.1215093 31 Cl -1.9929454 -0.0763483 0.1127281 -0.0220480 -1.8175140 -0.0555421 0.1227913 -0.0891069 -1.1215093 32 Cl -1.8175140 0.0555421 -0.0220480 0.0891069 -1.1215093 -0.1227913 -0.0763483 -0.1127281 -1.9929454 33 Cl -1.1215093 0.1227913 -0.0891069 0.1127281 -1.9929454 -0.0763483 -0.0555421 -0.0220480 -1.8175140 34 Cl -1.1215093 -0.1227913 0.0891069 -0.1127281 -1.9929454 -0.0763483 0.0555421 -0.0220480 -1.8175140 35 Cl -1.8175140 0.0555421 0.0220480 0.0891069 -1.1215093 0.1227913 0.0763483 0.1127281 -1.9929454 36 Cl -1.1215093 0.1227913 0.0891069 0.1127281 -1.9929454 0.0763483 0.0555421 0.0220480 -1.8175140 37 Cl -1.8175140 -0.0555421 -0.0220480 -0.0891069 -1.1215093 0.1227913 -0.0763483 0.1127281 -1.9929454 38 Cl -1.8175140 -0.0555421 0.0220480 -0.0891069 -1.1215093 -0.1227913 0.0763483 -0.1127281 -1.9929454 39 Cl -1.1215093 -0.1227913 -0.0891069 -0.1127281 -1.9929454 0.0763483 -0.0555421 0.0220480 -1.8175140 40 Cl -1.9929454 0.0763483 -0.1127281 0.0220480 -1.8175140 -0.0555421 -0.1227913 -0.0891069 -1.1215093 41 Cd 2.3188195 0.1033485 -0.2371095 0.2371095 2.3188195 0.1033485 -0.1033485 0.2371095 2.3188195 42 Cd 2.3188195 0.1033485 0.2371095 0.2371095 2.3188195 -0.1033485 0.1033485 -0.2371095 2.3188195 43 Cd 2.3188195 -0.1033485 0.2371095 -0.2371095 2.3188195 0.1033485 0.1033485 0.2371095 2.3188195 44 Cd 2.3188195 -0.1033485 -0.2371095 -0.2371095 2.3188195 -0.1033485 -0.1033485 -0.2371095 2.3188195 45 Cd 2.2417502 -0.1812617 0.1203740 -0.1658085 1.6667447 0.5284564 0.1152744 0.4992335 1.7736064 46 Cd 2.2417502 0.1812617 -0.1203740 0.1658085 1.6667447 0.5284564 -0.1152744 0.4992335 1.7736064 47 Cd 2.2417502 0.1812617 0.1203740 0.1658085 1.6667447 -0.5284564 0.1152744 -0.4992335 1.7736064 48 Cd 1.6667447 0.5284564 0.1658085 0.4992335 1.7736064 -0.1152744 0.1812617 -0.1203740 2.2417502 49 Cd 1.7736064 0.1152744 -0.4992335 0.1203740 2.2417502 0.1812617 -0.5284564 0.1658085 1.6667447 50 Cd 1.7736064 -0.1152744 0.4992335 -0.1203740 2.2417502 0.1812617 0.5284564 0.1658085 1.6667447 51 Cd 1.6667447 0.5284564 -0.1658085 0.4992335 1.7736064 0.1152744 -0.1812617 0.1203740 2.2417502 52 Cd 1.7736064 0.1152744 0.4992335 0.1203740 2.2417502 -0.1812617 0.5284564 -0.1658085 1.6667447 53 Cd 1.6667447 -0.5284564 0.1658085 -0.4992335 1.7736064 0.1152744 0.1812617 0.1203740 2.2417502 54 Cd 1.6667447 -0.5284564 -0.1658085 -0.4992335 1.7736064 -0.1152744 -0.1812617 -0.1203740 2.2417502 55 Cd 1.7736064 -0.1152744 -0.4992335 -0.1203740 2.2417502 -0.1812617 -0.5284564 -0.1658085 1.6667447 56 Cd 2.2417502 -0.1812617 -0.1203740 -0.1658085 1.6667447 -0.5284564 -0.1152744 -0.4992335 1.7736064 57 Cd 2.2417502 -0.1812617 0.1203740 -0.1658085 1.6667447 0.5284564 0.1152744 0.4992335 1.7736064 58 Cd 2.2417502 0.1812617 -0.1203740 0.1658085 1.6667447 0.5284564 -0.1152744 0.4992335 1.7736064 59 Cd 2.2417502 0.1812617 0.1203740 0.1658085 1.6667447 -0.5284564 0.1152744 -0.4992335 1.7736064 60 Cd 1.6667447 0.5284564 0.1658085 0.4992335 1.7736064 -0.1152744 0.1812617 -0.1203740 2.2417502 61 Cd 1.7736064 0.1152744 -0.4992335 0.1203740 2.2417502 0.1812617 -0.5284564 0.1658085 1.6667447 62 Cd 1.7736064 -0.1152744 0.4992335 -0.1203740 2.2417502 0.1812617 0.5284564 0.1658085 1.6667447 63 Cd 1.6667447 0.5284564 -0.1658085 0.4992335 1.7736064 0.1152744 -0.1812617 0.1203740 2.2417502 64 Cd 1.7736064 0.1152744 0.4992335 0.1203740 2.2417502 -0.1812617 0.5284564 -0.1658085 1.6667447 65 Cd 1.6667447 -0.5284564 0.1658085 -0.4992335 1.7736064 0.1152744 0.1812617 0.1203740 2.2417502 66 Cd 1.6667447 -0.5284564 -0.1658085 -0.4992335 1.7736064 -0.1152744 -0.1812617 -0.1203740 2.2417502 67 Cd 1.7736064 -0.1152744 -0.4992335 -0.1203740 2.2417502 -0.1812617 -0.5284564 -0.1658085 1.6667447 68 Cd 2.2417502 -0.1812617 -0.1203740 -0.1658085 1.6667447 -0.5284564 -0.1152744 -0.4992335 1.7736064 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:28:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:28:31]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.872618890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.872618890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.872618890000000 Atomic positions (fractional): 1 P 0.21196598170587 0.28803401829413 0.71196598170587 30.974 2 P 0.28803401829413 0.71196598170587 0.21196598170587 30.974 3 P 0.71196598170587 0.21196598170587 0.28803401829413 30.974 4 P 0.78803401829413 0.78803401829413 0.78803401829413 30.974 5 P 0.78803401829413 0.71196598170587 0.28803401829413 30.974 6 P 0.71196598170587 0.28803401829413 0.78803401829413 30.974 7 P 0.28803401829413 0.78803401829413 0.71196598170587 30.974 8 P 0.21196598170587 0.21196598170587 0.21196598170587 30.974 9 P 0.31783841948226 0.18216158051774 0.81783841948226 30.974 10 P 0.18216158051774 0.81783841948226 0.31783841948226 30.974 11 P 0.81783841948226 0.31783841948226 0.18216158051774 30.974 12 P 0.68216158051774 0.68216158051774 0.68216158051774 30.974 13 P 0.68216158051774 0.81783841948226 0.18216158051774 30.974 14 P 0.81783841948226 0.18216158051774 0.68216158051774 30.974 15 P 0.18216158051774 0.68216158051774 0.81783841948226 30.974 16 P 0.31783841948226 0.31783841948226 0.31783841948226 30.974 17 Cl 0.96301592463879 0.02022204562504 0.21908856653963 35.453 18 Cl 0.46301592463879 0.47977795437496 0.78091143346036 35.453 19 Cl 0.03698407536121 0.52022204562504 0.28091143346037 35.453 20 Cl 0.47977795437496 0.78091143346036 0.46301592463879 35.453 21 Cl 0.28091143346037 0.03698407536121 0.52022204562504 35.453 22 Cl 0.78091143346036 0.46301592463879 0.47977795437496 35.453 23 Cl 0.02022204562504 0.21908856653963 0.96301592463879 35.453 24 Cl 0.21908856653963 0.96301592463879 0.02022204562504 35.453 25 Cl 0.52022204562504 0.28091143346037 0.03698407536121 35.453 26 Cl 0.97977795437496 0.71908856653964 0.53698407536121 35.453 27 Cl 0.71908856653964 0.53698407536121 0.97977795437496 35.453 28 Cl 0.53698407536121 0.97977795437496 0.71908856653964 35.453 29 Cl 0.03698407536121 0.97977795437496 0.78091143346036 35.453 30 Cl 0.53698407536121 0.52022204562504 0.21908856653963 35.453 31 Cl 0.96301592463879 0.47977795437496 0.71908856653964 35.453 32 Cl 0.52022204562504 0.21908856653963 0.53698407536121 35.453 33 Cl 0.71908856653964 0.96301592463879 0.47977795437496 35.453 34 Cl 0.21908856653963 0.53698407536121 0.52022204562504 35.453 35 Cl 0.97977795437496 0.78091143346036 0.03698407536121 35.453 36 Cl 0.78091143346036 0.03698407536121 0.97977795437496 35.453 37 Cl 0.47977795437496 0.71908856653964 0.96301592463879 35.453 38 Cl 0.02022204562504 0.28091143346037 0.46301592463879 35.453 39 Cl 0.28091143346037 0.46301592463879 0.02022204562504 35.453 40 Cl 0.46301592463879 0.02022204562504 0.28091143346037 35.453 41 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 42 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 43 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 44 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 45 Cd 0.01497451469178 0.27616671257149 0.23472340984424 112.411 46 Cd 0.51497451469178 0.22383328742851 0.76527659015576 112.411 47 Cd 0.98502548530822 0.77616671257149 0.26527659015576 112.411 48 Cd 0.22383328742851 0.76527659015576 0.51497451469178 112.411 49 Cd 0.26527659015576 0.98502548530822 0.77616671257149 112.411 50 Cd 0.76527659015576 0.51497451469178 0.22383328742851 112.411 51 Cd 0.27616671257149 0.23472340984424 0.01497451469178 112.411 52 Cd 0.23472340984424 0.01497451469178 0.27616671257149 112.411 53 Cd 0.77616671257149 0.26527659015576 0.98502548530822 112.411 54 Cd 0.72383328742851 0.73472340984424 0.48502548530822 112.411 55 Cd 0.73472340984424 0.48502548530822 0.72383328742851 112.411 56 Cd 0.48502548530822 0.72383328742851 0.73472340984424 112.411 57 Cd 0.98502548530822 0.72383328742851 0.76527659015576 112.411 58 Cd 0.48502548530822 0.77616671257149 0.23472340984424 112.411 59 Cd 0.01497451469178 0.22383328742851 0.73472340984424 112.411 60 Cd 0.77616671257149 0.23472340984424 0.48502548530822 112.411 61 Cd 0.73472340984424 0.01497451469178 0.22383328742851 112.411 62 Cd 0.23472340984424 0.48502548530822 0.77616671257149 112.411 63 Cd 0.72383328742851 0.76527659015576 0.98502548530822 112.411 64 Cd 0.76527659015576 0.98502548530822 0.72383328742851 112.411 65 Cd 0.22383328742851 0.73472340984424 0.01497451469178 112.411 66 Cd 0.27616671257149 0.26527659015576 0.51497451469178 112.411 67 Cd 0.26527659015576 0.51497451469178 0.27616671257149 112.411 68 Cd 0.51497451469178 0.27616671257149 0.26527659015576 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.872618890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.872618890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.872618890000000 Atomic positions (fractional): 1 P 0.21196598170587 0.28803401829413 0.71196598170587 30.974 > 1 2 P 0.28803401829413 0.71196598170587 0.21196598170587 30.974 > 2 3 P 0.71196598170587 0.21196598170587 0.28803401829413 30.974 > 3 4 P 0.78803401829413 0.78803401829413 0.78803401829413 30.974 > 4 5 P 0.78803401829413 0.71196598170587 0.28803401829413 30.974 > 5 6 P 0.71196598170587 0.28803401829413 0.78803401829413 30.974 > 6 7 P 0.28803401829413 0.78803401829413 0.71196598170587 30.974 > 7 8 P 0.21196598170587 0.21196598170587 0.21196598170587 30.974 > 8 9 P 0.31783841948226 0.18216158051774 0.81783841948226 30.974 > 9 10 P 0.18216158051774 0.81783841948226 0.31783841948226 30.974 > 10 11 P 0.81783841948226 0.31783841948226 0.18216158051774 30.974 > 11 12 P 0.68216158051774 0.68216158051774 0.68216158051774 30.974 > 12 13 P 0.68216158051774 0.81783841948226 0.18216158051774 30.974 > 13 14 P 0.81783841948226 0.18216158051774 0.68216158051774 30.974 > 14 15 P 0.18216158051774 0.68216158051774 0.81783841948226 30.974 > 15 16 P 0.31783841948226 0.31783841948226 0.31783841948226 30.974 > 16 17 Cl 0.96301592463879 0.02022204562504 0.21908856653963 35.453 > 17 18 Cl 0.46301592463879 0.47977795437496 0.78091143346036 35.453 > 18 19 Cl 0.03698407536121 0.52022204562504 0.28091143346037 35.453 > 19 20 Cl 0.47977795437496 0.78091143346036 0.46301592463879 35.453 > 20 21 Cl 0.28091143346037 0.03698407536121 0.52022204562504 35.453 > 21 22 Cl 0.78091143346036 0.46301592463879 0.47977795437496 35.453 > 22 23 Cl 0.02022204562504 0.21908856653963 0.96301592463879 35.453 > 23 24 Cl 0.21908856653963 0.96301592463879 0.02022204562504 35.453 > 24 25 Cl 0.52022204562504 0.28091143346037 0.03698407536121 35.453 > 25 26 Cl 0.97977795437496 0.71908856653964 0.53698407536121 35.453 > 26 27 Cl 0.71908856653964 0.53698407536121 0.97977795437496 35.453 > 27 28 Cl 0.53698407536121 0.97977795437496 0.71908856653964 35.453 > 28 29 Cl 0.03698407536121 0.97977795437496 0.78091143346036 35.453 > 29 30 Cl 0.53698407536121 0.52022204562504 0.21908856653963 35.453 > 30 31 Cl 0.96301592463879 0.47977795437496 0.71908856653964 35.453 > 31 32 Cl 0.52022204562504 0.21908856653963 0.53698407536121 35.453 > 32 33 Cl 0.71908856653964 0.96301592463879 0.47977795437496 35.453 > 33 34 Cl 0.21908856653963 0.53698407536121 0.52022204562504 35.453 > 34 35 Cl 0.97977795437496 0.78091143346036 0.03698407536121 35.453 > 35 36 Cl 0.78091143346036 0.03698407536121 0.97977795437496 35.453 > 36 37 Cl 0.47977795437496 0.71908856653964 0.96301592463879 35.453 > 37 38 Cl 0.02022204562504 0.28091143346037 0.46301592463879 35.453 > 38 39 Cl 0.28091143346037 0.46301592463879 0.02022204562504 35.453 > 39 40 Cl 0.46301592463879 0.02022204562504 0.28091143346037 35.453 > 40 41 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 41 42 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 42 43 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 43 44 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 44 45 Cd 0.01497451469178 0.27616671257149 0.23472340984424 112.411 > 45 46 Cd 0.51497451469178 0.22383328742851 0.76527659015576 112.411 > 46 47 Cd 0.98502548530822 0.77616671257149 0.26527659015576 112.411 > 47 48 Cd 0.22383328742851 0.76527659015576 0.51497451469178 112.411 > 48 49 Cd 0.26527659015576 0.98502548530822 0.77616671257149 112.411 > 49 50 Cd 0.76527659015576 0.51497451469178 0.22383328742851 112.411 > 50 51 Cd 0.27616671257149 0.23472340984424 0.01497451469178 112.411 > 51 52 Cd 0.23472340984424 0.01497451469178 0.27616671257149 112.411 > 52 53 Cd 0.77616671257149 0.26527659015576 0.98502548530822 112.411 > 53 54 Cd 0.72383328742851 0.73472340984424 0.48502548530822 112.411 > 54 55 Cd 0.73472340984424 0.48502548530822 0.72383328742851 112.411 > 55 56 Cd 0.48502548530822 0.72383328742851 0.73472340984424 112.411 > 56 57 Cd 0.98502548530822 0.72383328742851 0.76527659015576 112.411 > 57 58 Cd 0.48502548530822 0.77616671257149 0.23472340984424 112.411 > 58 59 Cd 0.01497451469178 0.22383328742851 0.73472340984424 112.411 > 59 60 Cd 0.77616671257149 0.23472340984424 0.48502548530822 112.411 > 60 61 Cd 0.73472340984424 0.01497451469178 0.22383328742851 112.411 > 61 62 Cd 0.23472340984424 0.48502548530822 0.77616671257149 112.411 > 62 63 Cd 0.72383328742851 0.76527659015576 0.98502548530822 112.411 > 63 64 Cd 0.76527659015576 0.98502548530822 0.72383328742851 112.411 > 64 65 Cd 0.22383328742851 0.73472340984424 0.01497451469178 112.411 > 65 66 Cd 0.27616671257149 0.26527659015576 0.51497451469178 112.411 > 66 67 Cd 0.26527659015576 0.51497451469178 0.27616671257149 112.411 > 67 68 Cd 0.51497451469178 0.27616671257149 0.26527659015576 112.411 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.8378495 0.0000000 0.0000000 0.0000000 5.8378495 0.0000000 0.0000000 0.0000000 5.8378495 -------------------------- Born effective charges -------------------------- 1 P -0.9217891 -0.3213081 0.1088016 -0.1088016 -0.9217891 -0.3213081 0.3213081 -0.1088016 -0.9217891 2 P -0.9217891 -0.3213081 -0.1088016 -0.1088016 -0.9217891 0.3213081 -0.3213081 0.1088016 -0.9217891 3 P -0.9217891 0.3213081 -0.1088016 0.1088016 -0.9217891 -0.3213081 -0.3213081 -0.1088016 -0.9217891 4 P -0.9217891 0.3213081 0.1088016 0.1088016 -0.9217891 0.3213081 0.3213081 0.1088016 -0.9217891 5 P -0.9217891 -0.3213081 0.1088016 -0.1088016 -0.9217891 -0.3213081 0.3213081 -0.1088016 -0.9217891 6 P -0.9217891 -0.3213081 -0.1088016 -0.1088016 -0.9217891 0.3213081 -0.3213081 0.1088016 -0.9217891 7 P -0.9217891 0.3213081 -0.1088016 0.1088016 -0.9217891 -0.3213081 -0.3213081 -0.1088016 -0.9217891 8 P -0.9217891 0.3213081 0.1088016 0.1088016 -0.9217891 0.3213081 0.3213081 0.1088016 -0.9217891 9 P -0.9877532 -0.2453159 0.1824363 -0.1824363 -0.9877532 -0.2453159 0.2453159 -0.1824363 -0.9877532 10 P -0.9877532 -0.2453159 -0.1824363 -0.1824363 -0.9877532 0.2453159 -0.2453159 0.1824363 -0.9877532 11 P -0.9877532 0.2453159 -0.1824363 0.1824363 -0.9877532 -0.2453159 -0.2453159 -0.1824363 -0.9877532 12 P -0.9877532 0.2453159 0.1824363 0.1824363 -0.9877532 0.2453159 0.2453159 0.1824363 -0.9877532 13 P -0.9877532 -0.2453159 0.1824363 -0.1824363 -0.9877532 -0.2453159 0.2453159 -0.1824363 -0.9877532 14 P -0.9877532 -0.2453159 -0.1824363 -0.1824363 -0.9877532 0.2453159 -0.2453159 0.1824363 -0.9877532 15 P -0.9877532 0.2453159 -0.1824363 0.1824363 -0.9877532 -0.2453159 -0.2453159 -0.1824363 -0.9877532 16 P -0.9877532 0.2453159 0.1824363 0.1824363 -0.9877532 0.2453159 0.2453159 0.1824363 -0.9877532 17 Cl -1.9929454 0.0763483 0.1127281 0.0220480 -1.8175140 0.0555421 0.1227913 0.0891069 -1.1215093 18 Cl -1.9929454 -0.0763483 -0.1127281 -0.0220480 -1.8175140 0.0555421 -0.1227913 0.0891069 -1.1215093 19 Cl -1.9929454 -0.0763483 0.1127281 -0.0220480 -1.8175140 -0.0555421 0.1227913 -0.0891069 -1.1215093 20 Cl -1.8175140 0.0555421 -0.0220480 0.0891069 -1.1215093 -0.1227913 -0.0763483 -0.1127281 -1.9929454 21 Cl -1.1215093 0.1227913 -0.0891069 0.1127281 -1.9929454 -0.0763483 -0.0555421 -0.0220480 -1.8175140 22 Cl -1.1215093 -0.1227913 0.0891069 -0.1127281 -1.9929454 -0.0763483 0.0555421 -0.0220480 -1.8175140 23 Cl -1.8175140 0.0555421 0.0220480 0.0891069 -1.1215093 0.1227913 0.0763483 0.1127281 -1.9929454 24 Cl -1.1215093 0.1227913 0.0891069 0.1127281 -1.9929454 0.0763483 0.0555421 0.0220480 -1.8175140 25 Cl -1.8175140 -0.0555421 -0.0220480 -0.0891069 -1.1215093 0.1227913 -0.0763483 0.1127281 -1.9929454 26 Cl -1.8175140 -0.0555421 0.0220480 -0.0891069 -1.1215093 -0.1227913 0.0763483 -0.1127281 -1.9929454 27 Cl -1.1215093 -0.1227913 -0.0891069 -0.1127281 -1.9929454 0.0763483 -0.0555421 0.0220480 -1.8175140 28 Cl -1.9929454 0.0763483 -0.1127281 0.0220480 -1.8175140 -0.0555421 -0.1227913 -0.0891069 -1.1215093 29 Cl -1.9929454 0.0763483 0.1127281 0.0220480 -1.8175140 0.0555421 0.1227913 0.0891069 -1.1215093 30 Cl -1.9929454 -0.0763483 -0.1127281 -0.0220480 -1.8175140 0.0555421 -0.1227913 0.0891069 -1.1215093 31 Cl -1.9929454 -0.0763483 0.1127281 -0.0220480 -1.8175140 -0.0555421 0.1227913 -0.0891069 -1.1215093 32 Cl -1.8175140 0.0555421 -0.0220480 0.0891069 -1.1215093 -0.1227913 -0.0763483 -0.1127281 -1.9929454 33 Cl -1.1215093 0.1227913 -0.0891069 0.1127281 -1.9929454 -0.0763483 -0.0555421 -0.0220480 -1.8175140 34 Cl -1.1215093 -0.1227913 0.0891069 -0.1127281 -1.9929454 -0.0763483 0.0555421 -0.0220480 -1.8175140 35 Cl -1.8175140 0.0555421 0.0220480 0.0891069 -1.1215093 0.1227913 0.0763483 0.1127281 -1.9929454 36 Cl -1.1215093 0.1227913 0.0891069 0.1127281 -1.9929454 0.0763483 0.0555421 0.0220480 -1.8175140 37 Cl -1.8175140 -0.0555421 -0.0220480 -0.0891069 -1.1215093 0.1227913 -0.0763483 0.1127281 -1.9929454 38 Cl -1.8175140 -0.0555421 0.0220480 -0.0891069 -1.1215093 -0.1227913 0.0763483 -0.1127281 -1.9929454 39 Cl -1.1215093 -0.1227913 -0.0891069 -0.1127281 -1.9929454 0.0763483 -0.0555421 0.0220480 -1.8175140 40 Cl -1.9929454 0.0763483 -0.1127281 0.0220480 -1.8175140 -0.0555421 -0.1227913 -0.0891069 -1.1215093 41 Cd 2.3188195 0.1033485 -0.2371095 0.2371095 2.3188195 0.1033485 -0.1033485 0.2371095 2.3188195 42 Cd 2.3188195 0.1033485 0.2371095 0.2371095 2.3188195 -0.1033485 0.1033485 -0.2371095 2.3188195 43 Cd 2.3188195 -0.1033485 0.2371095 -0.2371095 2.3188195 0.1033485 0.1033485 0.2371095 2.3188195 44 Cd 2.3188195 -0.1033485 -0.2371095 -0.2371095 2.3188195 -0.1033485 -0.1033485 -0.2371095 2.3188195 45 Cd 2.2417502 -0.1812617 0.1203740 -0.1658085 1.6667447 0.5284564 0.1152744 0.4992335 1.7736064 46 Cd 2.2417502 0.1812617 -0.1203740 0.1658085 1.6667447 0.5284564 -0.1152744 0.4992335 1.7736064 47 Cd 2.2417502 0.1812617 0.1203740 0.1658085 1.6667447 -0.5284564 0.1152744 -0.4992335 1.7736064 48 Cd 1.6667447 0.5284564 0.1658085 0.4992335 1.7736064 -0.1152744 0.1812617 -0.1203740 2.2417502 49 Cd 1.7736064 0.1152744 -0.4992335 0.1203740 2.2417502 0.1812617 -0.5284564 0.1658085 1.6667447 50 Cd 1.7736064 -0.1152744 0.4992335 -0.1203740 2.2417502 0.1812617 0.5284564 0.1658085 1.6667447 51 Cd 1.6667447 0.5284564 -0.1658085 0.4992335 1.7736064 0.1152744 -0.1812617 0.1203740 2.2417502 52 Cd 1.7736064 0.1152744 0.4992335 0.1203740 2.2417502 -0.1812617 0.5284564 -0.1658085 1.6667447 53 Cd 1.6667447 -0.5284564 0.1658085 -0.4992335 1.7736064 0.1152744 0.1812617 0.1203740 2.2417502 54 Cd 1.6667447 -0.5284564 -0.1658085 -0.4992335 1.7736064 -0.1152744 -0.1812617 -0.1203740 2.2417502 55 Cd 1.7736064 -0.1152744 -0.4992335 -0.1203740 2.2417502 -0.1812617 -0.5284564 -0.1658085 1.6667447 56 Cd 2.2417502 -0.1812617 -0.1203740 -0.1658085 1.6667447 -0.5284564 -0.1152744 -0.4992335 1.7736064 57 Cd 2.2417502 -0.1812617 0.1203740 -0.1658085 1.6667447 0.5284564 0.1152744 0.4992335 1.7736064 58 Cd 2.2417502 0.1812617 -0.1203740 0.1658085 1.6667447 0.5284564 -0.1152744 0.4992335 1.7736064 59 Cd 2.2417502 0.1812617 0.1203740 0.1658085 1.6667447 -0.5284564 0.1152744 -0.4992335 1.7736064 60 Cd 1.6667447 0.5284564 0.1658085 0.4992335 1.7736064 -0.1152744 0.1812617 -0.1203740 2.2417502 61 Cd 1.7736064 0.1152744 -0.4992335 0.1203740 2.2417502 0.1812617 -0.5284564 0.1658085 1.6667447 62 Cd 1.7736064 -0.1152744 0.4992335 -0.1203740 2.2417502 0.1812617 0.5284564 0.1658085 1.6667447 63 Cd 1.6667447 0.5284564 -0.1658085 0.4992335 1.7736064 0.1152744 -0.1812617 0.1203740 2.2417502 64 Cd 1.7736064 0.1152744 0.4992335 0.1203740 2.2417502 -0.1812617 0.5284564 -0.1658085 1.6667447 65 Cd 1.6667447 -0.5284564 0.1658085 -0.4992335 1.7736064 0.1152744 0.1812617 0.1203740 2.2417502 66 Cd 1.6667447 -0.5284564 -0.1658085 -0.4992335 1.7736064 -0.1152744 -0.1812617 -0.1203740 2.2417502 67 Cd 1.7736064 -0.1152744 -0.4992335 -0.1203740 2.2417502 -0.1812617 -0.5284564 -0.1658085 1.6667447 68 Cd 2.2417502 -0.1812617 -0.1203740 -0.1658085 1.6667447 -0.5284564 -0.1152744 -0.4992335 1.7736064 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.35, Number of G-points: 305, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.727 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.562 ( 0.000 0.000 0.000) 0.000 4.562 ( 0.000 0.000 0.000) 0.000 4.562 ( 0.000 0.000 0.000) 0.000 4.620 ( 0.000 0.000 0.000) 0.000 4.631 ( 0.000 0.000 0.000) 0.000 4.631 ( 0.000 0.000 0.000) 0.000 4.631 ( 0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.831 ( 0.000 0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 5.094 ( 0.000 0.000 0.000) 0.000 5.094 ( 0.000 0.000 0.000) 0.000 5.094 ( 0.000 0.000 0.000) 0.000 5.334 ( 0.000 0.000 0.000) 0.000 5.334 ( 0.000 0.000 0.000) 0.000 5.334 ( 0.000 0.000 0.000) 0.000 5.377 ( 0.000 0.000 0.000) 0.000 5.377 ( 0.000 0.000 0.000) 0.000 5.377 ( 0.000 0.000 0.000) 0.000 5.391 ( 0.000 0.000 0.000) 0.000 5.539 ( 0.000 0.000 0.000) 0.000 5.642 ( 0.000 0.000 0.000) 0.000 5.642 ( 0.000 0.000 0.000) 0.000 5.642 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 5.722 ( 0.000 0.000 0.000) 0.000 5.722 ( 0.000 0.000 0.000) 0.000 5.722 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 6.127 ( 0.000 0.000 0.000) 0.000 6.127 ( 0.000 0.000 0.000) 0.000 6.127 ( 0.000 0.000 0.000) 0.000 6.143 ( 0.000 0.000 0.000) 0.000 6.160 ( 0.000 0.000 0.000) 0.000 6.160 ( 0.000 0.000 0.000) 0.000 6.160 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 7.285 ( 0.000 0.000 0.000) 0.000 9.171 ( 0.000 0.000 0.000) 0.000 9.171 ( 0.000 0.000 0.000) 0.000 9.176 ( 0.000 0.000 0.000) 0.000 9.176 ( 0.000 0.000 0.000) 0.000 9.176 ( 0.000 0.000 0.000) 0.000 9.710 ( 0.000 0.000 0.000) 0.000 9.710 ( 0.000 0.000 0.000) 0.000 9.710 ( 0.000 0.000 0.000) 0.000 10.077 ( 0.000 0.000 0.000) 0.000 10.077 ( 0.000 0.000 0.000) 0.000 10.103 ( 0.000 0.000 0.000) 0.000 10.103 ( 0.000 0.000 0.000) 0.000 10.103 ( 0.000 0.000 0.000) 0.000 10.114 ( 0.000 0.000 0.000) 0.000 10.114 ( 0.000 0.000 0.000) 0.000 10.114 ( 0.000 0.000 0.000) 0.000 10.415 ( 0.000 0.000 0.000) 0.000 10.415 ( 0.000 0.000 0.000) 0.000 10.415 ( 0.000 0.000 0.000) 0.000 10.446 ( 0.000 0.000 0.000) 0.000 10.446 ( 0.000 0.000 0.000) 0.000 10.553 ( 0.000 0.000 0.000) 0.000 10.553 ( 0.000 0.000 0.000) 0.000 10.553 ( 0.000 0.000 0.000) 0.000 10.950 ( 0.000 0.000 0.000) 0.000 10.950 ( 0.000 0.000 0.000) 0.000 10.950 ( 0.000 0.000 0.000) 0.000 11.272 ( 0.000 0.000 0.000) 0.000 11.272 ( 0.000 0.000 0.000) 0.000 11.276 ( 0.000 0.000 0.000) 0.000 11.276 ( 0.000 0.000 0.000) 0.000 11.276 ( 0.000 0.000 0.000) 0.000 14.245 ( 0.000 0.000 0.000) 0.000 14.261 ( 0.000 0.000 0.000) 0.000 14.261 ( 0.000 0.000 0.000) 0.000 14.261 ( 0.000 0.000 0.000) 0.000 14.279 ( 0.000 0.000 0.000) 0.000 14.279 ( 0.000 0.000 0.000) 0.000 14.279 ( 0.000 0.000 0.000) 0.000 14.295 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 17.167 0.000 0.000) 17.167 0.379 ( 16.970 0.000 0.000) 16.970 0.777 ( 3.676 0.000 0.000) 3.676 0.829 ( 31.426 0.000 0.000) 31.426 0.932 ( -7.115 0.000 0.000) 7.115 0.943 ( -0.723 0.000 0.000) 0.723 0.952 ( 0.080 0.000 0.000) 0.080 0.969 ( 0.305 0.000 0.000) 0.305 0.977 ( -2.208 0.000 0.000) 2.208 1.007 ( -0.333 0.000 0.000) 0.333 1.013 ( 0.010 0.000 0.000) 0.010 1.013 ( 0.902 0.000 0.000) 0.902 1.035 ( -0.438 0.000 0.000) 0.438 1.036 ( 0.780 0.000 0.000) 0.780 1.037 ( 1.189 0.000 0.000) 1.189 1.054 ( -3.131 0.000 0.000) 3.131 1.110 ( 1.048 0.000 0.000) 1.048 1.127 ( -0.713 0.000 0.000) 0.713 1.136 ( 0.198 0.000 0.000) 0.198 1.145 ( -1.068 0.000 0.000) 1.068 1.163 ( 3.289 0.000 0.000) 3.289 1.237 ( -0.736 0.000 0.000) 0.736 1.250 ( -0.384 0.000 0.000) 0.384 1.276 ( 1.228 0.000 0.000) 1.228 1.344 ( 4.669 0.000 0.000) 4.669 1.370 ( 1.084 0.000 0.000) 1.084 1.380 ( 3.989 0.000 0.000) 3.989 1.422 ( 6.167 0.000 0.000) 6.167 1.475 ( -0.913 0.000 0.000) 0.913 1.480 ( 1.511 0.000 0.000) 1.511 1.501 ( 1.133 0.000 0.000) 1.133 1.534 ( -1.429 0.000 0.000) 1.429 1.545 ( 2.299 0.000 0.000) 2.299 1.546 ( 3.733 0.000 0.000) 3.733 1.593 ( -1.851 0.000 0.000) 1.851 1.622 ( 6.543 0.000 0.000) 6.543 1.635 ( -7.067 0.000 0.000) 7.067 1.641 ( -3.846 0.000 0.000) 3.846 1.668 ( -3.416 0.000 0.000) 3.416 1.697 ( -0.128 0.000 0.000) 0.128 1.753 ( 3.743 0.000 0.000) 3.743 1.785 ( -3.186 0.000 0.000) 3.186 1.808 ( 1.950 0.000 0.000) 1.950 1.833 ( -1.151 0.000 0.000) 1.151 1.876 ( 4.019 0.000 0.000) 4.019 1.882 ( -3.724 0.000 0.000) 3.724 1.911 ( -1.173 0.000 0.000) 1.173 1.914 ( 3.593 0.000 0.000) 3.593 1.939 ( -0.151 0.000 0.000) 0.151 1.969 ( 4.012 0.000 0.000) 4.012 1.975 ( -1.380 0.000 0.000) 1.380 1.983 ( 0.519 0.000 0.000) 0.519 2.008 ( 4.383 0.000 0.000) 4.383 2.093 ( 9.200 0.000 0.000) 9.200 2.203 ( -7.803 0.000 0.000) 7.803 2.224 ( -5.223 0.000 0.000) 5.223 2.234 ( -3.670 0.000 0.000) 3.670 2.252 ( 0.724 0.000 0.000) 0.724 2.273 ( 4.329 0.000 0.000) 4.329 2.294 ( 0.407 0.000 0.000) 0.407 2.357 ( 3.383 0.000 0.000) 3.383 2.369 ( -1.212 0.000 0.000) 1.212 2.437 ( 8.921 0.000 0.000) 8.921 2.447 ( 5.234 0.000 0.000) 5.234 2.455 ( 5.631 0.000 0.000) 5.631 2.564 ( -4.570 0.000 0.000) 4.570 2.573 ( -0.754 0.000 0.000) 0.754 2.575 ( -0.441 0.000 0.000) 0.441 2.660 ( -6.369 0.000 0.000) 6.369 2.697 ( 0.331 0.000 0.000) 0.331 2.702 ( -3.542 0.000 0.000) 3.542 2.712 ( -2.614 0.000 0.000) 2.614 2.726 ( 6.226 0.000 0.000) 6.226 2.740 ( -0.232 0.000 0.000) 0.232 2.773 ( -2.009 0.000 0.000) 2.009 2.813 ( -2.282 0.000 0.000) 2.282 2.855 ( -3.034 0.000 0.000) 3.034 3.147 ( 1.295 0.000 0.000) 1.295 3.201 ( -4.737 0.000 0.000) 4.737 3.214 ( 6.011 0.000 0.000) 6.011 3.271 ( 1.789 0.000 0.000) 1.789 3.272 ( 1.671 0.000 0.000) 1.671 3.365 ( -2.871 0.000 0.000) 2.871 3.376 ( -4.560 0.000 0.000) 4.560 3.383 ( -2.147 0.000 0.000) 2.147 3.401 ( -2.724 0.000 0.000) 2.724 3.405 ( -11.785 0.000 0.000) 11.785 3.447 ( 1.440 0.000 0.000) 1.440 3.450 ( 0.319 0.000 0.000) 0.319 3.473 ( 0.131 0.000 0.000) 0.131 3.485 ( -7.098 0.000 0.000) 7.098 3.502 ( 0.958 0.000 0.000) 0.958 3.508 ( 2.505 0.000 0.000) 2.505 3.534 ( 2.341 0.000 0.000) 2.341 3.557 ( 3.642 0.000 0.000) 3.642 3.660 ( 3.689 0.000 0.000) 3.689 3.676 ( 0.429 0.000 0.000) 0.429 3.694 ( 0.286 0.000 0.000) 0.286 3.695 ( 0.894 0.000 0.000) 0.894 3.705 ( 1.552 0.000 0.000) 1.552 3.737 ( 1.179 0.000 0.000) 1.179 3.776 ( 5.203 0.000 0.000) 5.203 3.778 ( -0.993 0.000 0.000) 0.993 3.815 ( 2.014 0.000 0.000) 2.014 3.824 ( 2.605 0.000 0.000) 2.605 3.886 ( 11.518 0.000 0.000) 11.518 4.038 ( -4.739 0.000 0.000) 4.739 4.046 ( -4.582 0.000 0.000) 4.582 4.049 ( -4.277 0.000 0.000) 4.277 4.094 ( -4.662 0.000 0.000) 4.662 4.100 ( -3.842 0.000 0.000) 3.842 4.142 ( -1.855 0.000 0.000) 1.855 4.405 ( -16.797 0.000 0.000) 16.797 4.452 ( -10.193 0.000 0.000) 10.193 4.585 ( 1.879 0.000 0.000) 1.879 4.609 ( 1.171 0.000 0.000) 1.171 4.629 ( 1.103 0.000 0.000) 1.103 4.656 ( 1.222 0.000 0.000) 1.222 4.676 ( 0.625 0.000 0.000) 0.625 4.676 ( -1.103 0.000 0.000) 1.103 4.705 ( 6.366 0.000 0.000) 6.366 4.705 ( 0.245 0.000 0.000) 0.245 4.743 ( 2.769 0.000 0.000) 2.769 4.780 ( -3.406 0.000 0.000) 3.406 4.820 ( 2.893 0.000 0.000) 2.893 4.824 ( 2.028 0.000 0.000) 2.028 4.833 ( 1.894 0.000 0.000) 1.894 4.834 ( 0.973 0.000 0.000) 0.973 4.861 ( 3.323 0.000 0.000) 3.323 5.013 ( -2.459 0.000 0.000) 2.459 5.050 ( -3.582 0.000 0.000) 3.582 5.057 ( -0.181 0.000 0.000) 0.181 5.060 ( -0.945 0.000 0.000) 0.945 5.125 ( 2.616 0.000 0.000) 2.616 5.146 ( 2.687 0.000 0.000) 2.687 5.307 ( -11.581 0.000 0.000) 11.581 5.311 ( -0.460 0.000 0.000) 0.460 5.317 ( -4.378 0.000 0.000) 4.378 5.328 ( -0.878 0.000 0.000) 0.878 5.334 ( -3.713 0.000 0.000) 3.713 5.340 ( 0.621 0.000 0.000) 0.621 5.386 ( 1.165 0.000 0.000) 1.165 5.430 ( -3.778 0.000 0.000) 3.778 5.434 ( -0.544 0.000 0.000) 0.544 5.650 ( 0.834 0.000 0.000) 0.834 5.651 ( 0.829 0.000 0.000) 0.829 5.683 ( -0.666 0.000 0.000) 0.666 5.699 ( -1.458 0.000 0.000) 1.458 5.709 ( -1.197 0.000 0.000) 1.197 5.714 ( -1.432 0.000 0.000) 1.432 5.724 ( 0.178 0.000 0.000) 0.178 5.730 ( -0.058 0.000 0.000) 0.058 5.817 ( 9.700 0.000 0.000) 9.700 6.118 ( -2.502 0.000 0.000) 2.502 6.133 ( 0.148 0.000 0.000) 0.148 6.134 ( 0.440 0.000 0.000) 0.440 6.136 ( -0.793 0.000 0.000) 0.793 6.144 ( 0.053 0.000 0.000) 0.053 6.265 ( 8.502 0.000 0.000) 8.502 6.310 ( 10.405 0.000 0.000) 10.405 6.592 ( -4.625 0.000 0.000) 4.625 6.608 ( -3.124 0.000 0.000) 3.124 6.762 ( 10.293 0.000 0.000) 10.293 7.210 ( -6.995 0.000 0.000) 6.995 9.164 ( -0.065 0.000 0.000) 0.065 9.172 ( -0.331 0.000 0.000) 0.331 9.238 ( 6.346 0.000 0.000) 6.346 9.243 ( 6.158 0.000 0.000) 6.158 9.277 ( 8.598 0.000 0.000) 8.598 9.623 ( -7.862 0.000 0.000) 7.862 9.637 ( -9.537 0.000 0.000) 9.537 9.739 ( 2.784 0.000 0.000) 2.784 9.824 ( -14.634 0.000 0.000) 14.634 9.962 ( -6.999 0.000 0.000) 6.999 10.099 ( 1.118 0.000 0.000) 1.118 10.106 ( 0.241 0.000 0.000) 0.241 10.118 ( 0.378 0.000 0.000) 0.378 10.118 ( 0.504 0.000 0.000) 0.504 10.131 ( 0.338 0.000 0.000) 0.338 10.212 ( -3.748 0.000 0.000) 3.748 10.376 ( 5.208 0.000 0.000) 5.208 10.412 ( -0.201 0.000 0.000) 0.201 10.423 ( -1.033 0.000 0.000) 1.033 10.506 ( 3.890 0.000 0.000) 3.890 10.537 ( -1.574 0.000 0.000) 1.574 10.560 ( 0.479 0.000 0.000) 0.479 10.629 ( 7.117 0.000 0.000) 7.117 10.775 ( 13.172 0.000 0.000) 13.172 10.906 ( -4.095 0.000 0.000) 4.095 10.991 ( 4.007 0.000 0.000) 4.007 11.000 ( 4.573 0.000 0.000) 4.573 11.207 ( -5.838 0.000 0.000) 5.838 11.228 ( -4.387 0.000 0.000) 4.387 11.233 ( -3.945 0.000 0.000) 3.945 11.276 ( 0.067 0.000 0.000) 0.067 11.277 ( 0.031 0.000 0.000) 0.031 14.247 ( 0.202 0.000 0.000) 0.202 14.258 ( -0.214 0.000 0.000) 0.214 14.263 ( 0.222 0.000 0.000) 0.222 14.263 ( 0.234 0.000 0.000) 0.234 14.276 ( -0.257 0.000 0.000) 0.257 14.276 ( -0.243 0.000 0.000) 0.243 14.281 ( 0.206 0.000 0.000) 0.206 14.293 ( -0.222 0.000 0.000) 0.222 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -11.056 0.000 0.000) 11.056 0.686 ( 11.056 0.000 0.000) 11.056 0.705 ( -13.809 0.000 0.000) 13.809 0.705 ( 13.809 0.000 0.000) 13.809 0.940 ( -0.791 0.000 0.000) 0.791 0.940 ( 0.791 0.000 0.000) 0.791 0.960 ( -0.399 0.000 0.000) 0.399 0.960 ( 0.399 0.000 0.000) 0.399 1.012 ( -0.980 0.000 0.000) 0.980 1.012 ( 0.980 0.000 0.000) 0.980 1.013 ( -0.205 0.000 0.000) 0.205 1.013 ( 0.205 0.000 0.000) 0.205 1.027 ( -0.990 0.000 0.000) 0.990 1.027 ( 0.990 0.000 0.000) 0.990 1.070 ( -1.931 0.000 0.000) 1.931 1.070 ( 1.931 0.000 0.000) 1.931 1.129 ( -0.718 0.000 0.000) 0.718 1.129 ( 0.718 0.000 0.000) 0.718 1.184 ( -2.781 0.000 0.000) 2.781 1.184 ( 2.781 0.000 0.000) 2.781 1.271 ( -1.583 0.000 0.000) 1.583 1.271 ( 1.583 0.000 0.000) 1.583 1.277 ( -0.802 0.000 0.000) 0.802 1.277 ( 0.802 0.000 0.000) 0.802 1.380 ( -0.835 0.000 0.000) 0.835 1.380 ( 0.835 0.000 0.000) 0.835 1.441 ( -8.263 0.000 0.000) 8.263 1.441 ( 8.263 0.000 0.000) 8.263 1.461 ( -5.345 0.000 0.000) 5.345 1.461 ( 5.345 0.000 0.000) 5.345 1.538 ( -1.925 0.000 0.000) 1.925 1.538 ( 1.925 0.000 0.000) 1.925 1.542 ( -2.183 0.000 0.000) 2.183 1.542 ( 2.183 0.000 0.000) 2.183 1.572 ( -4.733 0.000 0.000) 4.733 1.572 ( 4.733 0.000 0.000) 4.733 1.594 ( -0.660 0.000 0.000) 0.660 1.594 ( 0.660 0.000 0.000) 0.660 1.734 ( -1.455 0.000 0.000) 1.455 1.734 ( 1.455 0.000 0.000) 1.455 1.790 ( -5.621 0.000 0.000) 5.621 1.790 ( 5.621 0.000 0.000) 5.621 1.829 ( -1.452 0.000 0.000) 1.452 1.829 ( 1.452 0.000 0.000) 1.452 1.886 ( -0.064 0.000 0.000) 0.064 1.886 ( 0.064 0.000 0.000) 0.064 1.895 ( -5.620 0.000 0.000) 5.620 1.895 ( 5.620 0.000 0.000) 5.620 1.970 ( -2.026 0.000 0.000) 2.026 1.970 ( 2.026 0.000 0.000) 2.026 2.038 ( -7.375 0.000 0.000) 7.375 2.038 ( 7.375 0.000 0.000) 7.375 2.088 ( -7.030 0.000 0.000) 7.030 2.088 ( 7.030 0.000 0.000) 7.030 2.135 ( -5.958 0.000 0.000) 5.958 2.135 ( 5.958 0.000 0.000) 5.958 2.290 ( -7.265 0.000 0.000) 7.265 2.290 ( 7.265 0.000 0.000) 7.265 2.292 ( -1.299 0.000 0.000) 1.299 2.292 ( 1.299 0.000 0.000) 1.299 2.413 ( -8.141 0.000 0.000) 8.141 2.413 ( 8.141 0.000 0.000) 8.141 2.466 ( -5.812 0.000 0.000) 5.812 2.466 ( 5.812 0.000 0.000) 5.812 2.553 ( -1.915 0.000 0.000) 1.915 2.553 ( 1.915 0.000 0.000) 1.915 2.593 ( -0.754 0.000 0.000) 0.754 2.593 ( 0.754 0.000 0.000) 0.754 2.622 ( -1.863 0.000 0.000) 1.863 2.622 ( 1.863 0.000 0.000) 1.863 2.628 ( -9.781 0.000 0.000) 9.781 2.628 ( 9.781 0.000 0.000) 9.781 2.743 ( -0.662 0.000 0.000) 0.662 2.743 ( 0.662 0.000 0.000) 0.662 2.775 ( -2.581 0.000 0.000) 2.581 2.775 ( 2.581 0.000 0.000) 2.581 2.987 ( -15.595 0.000 0.000) 15.595 2.987 ( 15.595 0.000 0.000) 15.595 3.184 ( -3.080 0.000 0.000) 3.080 3.184 ( 3.080 0.000 0.000) 3.080 3.310 ( -2.210 0.000 0.000) 2.210 3.310 ( 2.210 0.000 0.000) 2.210 3.317 ( -0.878 0.000 0.000) 0.878 3.317 ( 0.878 0.000 0.000) 0.878 3.336 ( -1.349 0.000 0.000) 1.349 3.336 ( 1.349 0.000 0.000) 1.349 3.371 ( -4.636 0.000 0.000) 4.636 3.371 ( 4.636 0.000 0.000) 4.636 3.456 ( -0.205 0.000 0.000) 0.205 3.456 ( 0.205 0.000 0.000) 0.205 3.504 ( -1.292 0.000 0.000) 1.292 3.504 ( 1.292 0.000 0.000) 1.292 3.556 ( -0.798 0.000 0.000) 0.798 3.556 ( 0.798 0.000 0.000) 0.798 3.627 ( -2.954 0.000 0.000) 2.954 3.627 ( 2.954 0.000 0.000) 2.954 3.715 ( -1.457 0.000 0.000) 1.457 3.715 ( 1.457 0.000 0.000) 1.457 3.725 ( -1.015 0.000 0.000) 1.015 3.725 ( 1.015 0.000 0.000) 1.015 3.765 ( -2.628 0.000 0.000) 2.628 3.765 ( 2.628 0.000 0.000) 2.628 3.870 ( -0.687 0.000 0.000) 0.687 3.870 ( 0.687 0.000 0.000) 0.687 3.918 ( -7.411 0.000 0.000) 7.411 3.918 ( 7.411 0.000 0.000) 7.411 3.973 ( -0.761 0.000 0.000) 0.761 3.973 ( 0.761 0.000 0.000) 0.761 4.037 ( -0.339 0.000 0.000) 0.339 4.037 ( 0.339 0.000 0.000) 0.339 4.100 ( -7.775 0.000 0.000) 7.775 4.100 ( 7.775 0.000 0.000) 7.775 4.207 ( -11.178 0.000 0.000) 11.178 4.207 ( 11.178 0.000 0.000) 11.178 4.627 ( -1.938 0.000 0.000) 1.938 4.627 ( 1.938 0.000 0.000) 1.938 4.646 ( -0.581 0.000 0.000) 0.581 4.646 ( 0.581 0.000 0.000) 0.581 4.687 ( -0.034 0.000 0.000) 0.034 4.687 ( 0.034 0.000 0.000) 0.034 4.708 ( -1.901 0.000 0.000) 1.901 4.708 ( 1.901 0.000 0.000) 1.901 4.798 ( -1.317 0.000 0.000) 1.317 4.798 ( 1.317 0.000 0.000) 1.317 4.849 ( -0.009 0.000 0.000) 0.009 4.849 ( 0.009 0.000 0.000) 0.009 4.867 ( -1.013 0.000 0.000) 1.013 4.867 ( 1.013 0.000 0.000) 1.013 4.953 ( -4.954 0.000 0.000) 4.954 4.953 ( 4.954 0.000 0.000) 4.954 5.027 ( -7.092 0.000 0.000) 7.092 5.027 ( 7.092 0.000 0.000) 7.092 5.052 ( -0.125 0.000 0.000) 0.125 5.052 ( 0.125 0.000 0.000) 0.125 5.218 ( -4.355 0.000 0.000) 4.355 5.218 ( 4.355 0.000 0.000) 4.355 5.237 ( -4.602 0.000 0.000) 4.602 5.237 ( 4.602 0.000 0.000) 4.602 5.310 ( -0.472 0.000 0.000) 0.472 5.310 ( 0.472 0.000 0.000) 0.472 5.373 ( -2.338 0.000 0.000) 2.338 5.373 ( 2.338 0.000 0.000) 2.338 5.415 ( -1.289 0.000 0.000) 1.289 5.415 ( 1.289 0.000 0.000) 1.289 5.672 ( -0.673 0.000 0.000) 0.673 5.672 ( 0.673 0.000 0.000) 0.673 5.678 ( -1.749 0.000 0.000) 1.749 5.678 ( 1.749 0.000 0.000) 1.749 5.684 ( -0.526 0.000 0.000) 0.526 5.684 ( 0.526 0.000 0.000) 0.526 5.728 ( -0.159 0.000 0.000) 0.159 5.728 ( 0.159 0.000 0.000) 0.159 6.007 ( -7.449 0.000 0.000) 7.449 6.007 ( 7.449 0.000 0.000) 7.449 6.134 ( -0.018 0.000 0.000) 0.018 6.134 ( 0.018 0.000 0.000) 0.018 6.142 ( -0.268 0.000 0.000) 0.268 6.142 ( 0.268 0.000 0.000) 0.268 6.453 ( -8.334 0.000 0.000) 8.334 6.453 ( 8.334 0.000 0.000) 8.334 6.501 ( -7.182 0.000 0.000) 7.182 6.501 ( 7.182 0.000 0.000) 7.182 7.007 ( -11.606 0.000 0.000) 11.606 7.007 ( 11.606 0.000 0.000) 11.606 9.166 ( -0.205 0.000 0.000) 0.205 9.166 ( 0.205 0.000 0.000) 0.205 9.420 ( -10.129 0.000 0.000) 10.129 9.420 ( -10.129 0.000 0.000) 10.129 9.420 ( 10.129 0.000 0.000) 10.129 9.420 ( 10.129 0.000 0.000) 10.129 9.518 ( -13.679 0.000 0.000) 13.679 9.518 ( 13.679 0.000 0.000) 13.679 9.827 ( -5.480 0.000 0.000) 5.480 9.827 ( 5.480 0.000 0.000) 5.480 10.110 ( -0.008 0.000 0.000) 0.008 10.110 ( 0.008 0.000 0.000) 0.008 10.128 ( -0.451 0.000 0.000) 0.451 10.128 ( 0.451 0.000 0.000) 0.451 10.142 ( -2.032 0.000 0.000) 2.032 10.142 ( 2.032 0.000 0.000) 2.032 10.411 ( -0.174 0.000 0.000) 0.174 10.411 ( 0.174 0.000 0.000) 0.174 10.482 ( -3.804 0.000 0.000) 3.804 10.482 ( 3.804 0.000 0.000) 3.804 10.560 ( -0.985 0.000 0.000) 0.985 10.560 ( 0.985 0.000 0.000) 0.985 10.785 ( -7.040 0.000 0.000) 7.040 10.785 ( 7.040 0.000 0.000) 7.040 11.032 ( -10.636 0.000 0.000) 10.636 11.032 ( 10.636 0.000 0.000) 10.636 11.108 ( -6.400 0.000 0.000) 6.400 11.108 ( 6.400 0.000 0.000) 6.400 11.121 ( -6.199 0.000 0.000) 6.199 11.121 ( 6.199 0.000 0.000) 6.199 11.277 ( -0.034 0.000 0.000) 0.034 11.277 ( 0.034 0.000 0.000) 0.034 14.253 ( -0.295 0.000 0.000) 0.295 14.253 ( 0.295 0.000 0.000) 0.295 14.269 ( -0.338 0.000 0.000) 0.338 14.269 ( 0.338 0.000 0.000) 0.338 14.270 ( -0.337 0.000 0.000) 0.337 14.270 ( 0.337 0.000 0.000) 0.337 14.287 ( -0.303 0.000 0.000) 0.303 14.287 ( 0.303 0.000 0.000) 0.303 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 11.405 11.357 0.000) 16.095 0.636 ( 12.875 12.602 0.000) 18.016 0.840 ( 1.892 4.230 0.000) 4.634 0.933 ( -0.008 -3.138 0.000) 3.138 0.946 ( -0.588 -0.505 0.000) 0.775 0.963 ( 0.630 -1.606 0.000) 1.725 0.964 ( 0.245 -0.027 0.000) 0.246 0.975 ( -1.862 0.096 0.000) 1.864 0.991 ( 0.720 -1.189 0.000) 1.390 1.001 ( 2.562 2.278 0.000) 3.428 1.011 ( -0.743 0.502 0.000) 0.897 1.033 ( -0.382 0.766 0.000) 0.856 1.037 ( 1.827 3.975 0.000) 4.375 1.041 ( 1.047 -0.431 0.000) 1.133 1.053 ( 2.534 -0.155 0.000) 2.538 1.059 ( 6.003 7.482 0.000) 9.592 1.090 ( 0.153 0.799 0.000) 0.813 1.108 ( -0.631 -1.039 0.000) 1.216 1.152 ( 0.523 1.973 0.000) 2.041 1.162 ( 1.494 -0.651 0.000) 1.630 1.167 ( 0.933 1.084 0.000) 1.430 1.251 ( 0.608 1.596 0.000) 1.708 1.302 ( 0.110 1.774 0.000) 1.778 1.322 ( 6.847 1.394 0.000) 6.987 1.342 ( 1.518 1.989 0.000) 2.502 1.364 ( -0.569 3.988 0.000) 4.028 1.414 ( -0.815 -0.128 0.000) 0.825 1.432 ( -1.837 1.306 0.000) 2.254 1.493 ( 1.228 0.695 0.000) 1.411 1.493 ( 3.445 0.961 0.000) 3.576 1.506 ( 0.138 -3.008 0.000) 3.012 1.530 ( 1.134 1.004 0.000) 1.514 1.564 ( 1.258 2.452 0.000) 2.756 1.572 ( 0.144 -1.714 0.000) 1.720 1.585 ( -0.509 -1.637 0.000) 1.715 1.594 ( -4.486 1.933 0.000) 4.885 1.612 ( -2.678 -0.258 0.000) 2.691 1.628 ( 7.872 0.960 0.000) 7.931 1.712 ( 2.110 6.284 0.000) 6.629 1.721 ( -2.830 4.810 0.000) 5.581 1.745 ( 0.942 -4.163 0.000) 4.269 1.766 ( -3.773 1.946 0.000) 4.245 1.778 ( 6.001 -4.859 0.000) 7.721 1.874 ( -1.313 1.928 0.000) 2.333 1.887 ( 4.384 -0.317 0.000) 4.396 1.902 ( -0.020 0.877 0.000) 0.877 1.921 ( -2.990 2.593 0.000) 3.957 1.940 ( 4.676 0.027 0.000) 4.676 1.952 ( -0.375 -1.304 0.000) 1.357 1.964 ( 1.382 2.254 0.000) 2.644 1.977 ( 3.187 1.586 0.000) 3.560 2.009 ( 3.932 0.852 0.000) 4.024 2.031 ( 0.641 3.748 0.000) 3.803 2.152 ( 5.575 2.743 0.000) 6.213 2.180 ( -4.206 -0.388 0.000) 4.224 2.233 ( -3.355 0.652 0.000) 3.418 2.236 ( 4.088 0.633 0.000) 4.137 2.270 ( -3.021 0.380 0.000) 3.045 2.297 ( 4.868 -4.846 0.000) 6.869 2.300 ( -3.688 3.126 0.000) 4.834 2.329 ( 2.183 1.231 0.000) 2.506 2.393 ( 4.291 -0.171 0.000) 4.295 2.433 ( -0.746 4.307 0.000) 4.371 2.468 ( -0.787 1.306 0.000) 1.525 2.526 ( 5.715 3.644 0.000) 6.778 2.549 ( -2.196 -0.516 0.000) 2.256 2.559 ( -2.145 -1.628 0.000) 2.693 2.583 ( 2.939 -0.388 0.000) 2.964 2.628 ( -5.104 -2.949 0.000) 5.895 2.643 ( -0.212 -3.980 0.000) 3.986 2.651 ( -3.332 0.025 0.000) 3.332 2.707 ( -0.874 -1.324 0.000) 1.586 2.719 ( -1.972 -0.176 0.000) 1.980 2.729 ( -0.350 0.581 0.000) 0.678 2.772 ( -1.244 -3.984 0.000) 4.173 2.787 ( -1.842 -2.105 0.000) 2.798 2.848 ( 2.490 2.138 0.000) 3.281 3.194 ( 0.373 1.729 0.000) 1.769 3.207 ( 2.860 -2.888 0.000) 4.064 3.228 ( -2.537 2.586 0.000) 3.623 3.253 ( 3.613 1.893 0.000) 4.079 3.292 ( -0.102 1.896 0.000) 1.899 3.308 ( -0.580 -4.118 0.000) 4.159 3.364 ( -0.594 -1.438 0.000) 1.556 3.364 ( -3.062 -1.842 0.000) 3.573 3.384 ( -3.954 0.912 0.000) 4.058 3.412 ( -3.100 -1.482 0.000) 3.436 3.426 ( -0.841 -1.309 0.000) 1.556 3.465 ( 1.340 -3.224 0.000) 3.491 3.493 ( 1.331 1.312 0.000) 1.869 3.502 ( -0.272 3.801 0.000) 3.811 3.515 ( -6.800 3.622 0.000) 7.705 3.543 ( -0.158 2.986 0.000) 2.990 3.564 ( 2.702 1.711 0.000) 3.198 3.587 ( 1.111 2.662 0.000) 2.885 3.598 ( 7.376 -9.942 0.000) 12.379 3.687 ( -0.815 0.618 0.000) 1.022 3.693 ( 2.528 2.763 0.000) 3.745 3.717 ( 2.082 -2.106 0.000) 2.962 3.718 ( -0.896 -0.570 0.000) 1.062 3.759 ( -0.612 2.957 0.000) 3.020 3.765 ( 4.963 -1.328 0.000) 5.138 3.805 ( -1.599 2.710 0.000) 3.146 3.806 ( 3.588 0.122 0.000) 3.590 3.826 ( 1.710 0.157 0.000) 1.717 3.910 ( 2.069 7.973 0.000) 8.237 3.984 ( -4.244 -3.827 0.000) 5.715 4.006 ( -3.695 -3.631 0.000) 5.181 4.006 ( -3.389 -3.863 0.000) 5.139 4.053 ( -3.397 -3.496 0.000) 4.874 4.075 ( -1.699 -2.908 0.000) 3.368 4.108 ( -1.947 -0.453 0.000) 1.999 4.253 ( -11.761 -15.506 0.000) 19.462 4.496 ( -15.083 7.217 0.000) 16.721 4.523 ( 5.706 -10.830 0.000) 12.241 4.617 ( 1.823 1.155 0.000) 2.158 4.620 ( 1.507 0.204 0.000) 1.521 4.656 ( 1.879 1.390 0.000) 2.338 4.668 ( 0.375 0.844 0.000) 0.923 4.700 ( 0.639 0.809 0.000) 1.031 4.708 ( 0.308 1.240 0.000) 1.278 4.715 ( 2.643 -1.800 0.000) 3.198 4.732 ( -0.349 2.879 0.000) 2.900 4.778 ( -0.062 -2.860 0.000) 2.861 4.799 ( -1.171 0.217 0.000) 1.191 4.821 ( -3.382 2.944 0.000) 4.484 4.872 ( 2.796 1.125 0.000) 3.013 4.877 ( 3.697 1.752 0.000) 4.091 4.885 ( 3.170 2.736 0.000) 4.188 4.978 ( -2.556 -2.847 0.000) 3.826 5.014 ( -0.106 -2.812 0.000) 2.814 5.055 ( -0.192 -0.085 0.000) 0.210 5.062 ( -5.324 -1.205 0.000) 5.459 5.117 ( 2.390 -2.343 0.000) 3.347 5.149 ( -6.671 -4.328 0.000) 7.951 5.178 ( -1.984 -1.394 0.000) 2.424 5.268 ( -3.802 -3.893 0.000) 5.442 5.293 ( -1.939 -0.560 0.000) 2.019 5.324 ( -0.073 -1.325 0.000) 1.327 5.326 ( -0.783 -1.787 0.000) 1.951 5.357 ( 1.143 -1.652 0.000) 2.008 5.361 ( -1.677 1.564 0.000) 2.293 5.400 ( -1.663 -1.736 0.000) 2.404 5.417 ( -1.228 -1.347 0.000) 1.822 5.640 ( -0.162 0.190 0.000) 0.250 5.650 ( 0.049 0.322 0.000) 0.325 5.681 ( -0.621 -1.251 0.000) 1.397 5.697 ( 0.060 -0.104 0.000) 0.120 5.697 ( -1.435 -0.595 0.000) 1.553 5.716 ( -0.715 0.111 0.000) 0.724 5.716 ( 0.417 -0.854 0.000) 0.950 5.723 ( -0.231 -0.346 0.000) 0.417 5.941 ( 9.184 9.378 0.000) 13.126 6.135 ( 0.153 0.161 0.000) 0.222 6.136 ( 0.131 0.432 0.000) 0.451 6.137 ( 0.387 0.170 0.000) 0.422 6.145 ( 0.053 0.068 0.000) 0.086 6.232 ( -3.265 8.604 0.000) 9.203 6.250 ( 9.593 -3.452 0.000) 10.195 6.412 ( 8.079 9.263 0.000) 12.291 6.557 ( -3.443 -4.459 0.000) 5.633 6.716 ( -4.312 10.030 0.000) 10.918 6.723 ( 9.670 -3.760 0.000) 10.375 7.140 ( -6.443 -6.450 0.000) 9.117 9.201 ( 1.990 1.935 0.000) 2.776 9.232 ( 5.474 -0.368 0.000) 5.487 9.237 ( -0.493 5.831 0.000) 5.852 9.313 ( 5.691 6.224 0.000) 8.434 9.322 ( 6.675 5.649 0.000) 8.745 9.525 ( -6.713 -4.922 0.000) 8.325 9.659 ( 3.418 -7.251 0.000) 8.017 9.691 ( -7.051 1.882 0.000) 7.298 9.810 ( -11.712 -1.492 0.000) 11.807 9.832 ( 0.871 -14.193 0.000) 14.220 9.941 ( -9.270 -1.806 0.000) 9.444 9.978 ( -7.483 -5.846 0.000) 9.495 10.122 ( 0.297 0.429 0.000) 0.522 10.133 ( 0.204 0.188 0.000) 0.277 10.192 ( 1.523 -3.713 0.000) 4.013 10.211 ( -0.085 -3.836 0.000) 3.837 10.385 ( 0.834 5.629 0.000) 5.690 10.450 ( 1.476 3.209 0.000) 3.532 10.477 ( 0.358 1.415 0.000) 1.460 10.539 ( 0.056 -1.335 0.000) 1.336 10.605 ( 7.421 6.392 0.000) 9.794 10.624 ( 8.185 5.229 0.000) 9.712 10.763 ( -1.199 12.925 0.000) 12.981 10.779 ( 11.586 0.004 0.000) 11.586 10.940 ( 3.628 -4.461 0.000) 5.751 10.951 ( -4.612 4.236 0.000) 6.262 11.028 ( 3.516 2.627 0.000) 4.389 11.179 ( -3.745 -4.715 0.000) 6.021 11.180 ( -5.001 -3.609 0.000) 6.167 11.230 ( 0.154 -4.243 0.000) 4.246 11.234 ( -3.817 0.066 0.000) 3.818 11.248 ( -1.477 -1.365 0.000) 2.011 14.249 ( 0.205 0.205 0.000) 0.290 14.261 ( -0.217 0.219 0.000) 0.308 14.261 ( 0.228 -0.222 0.000) 0.318 14.266 ( 0.219 0.233 0.000) 0.320 14.273 ( -0.238 -0.251 0.000) 0.346 14.278 ( -0.250 0.212 0.000) 0.328 14.278 ( 0.209 -0.241 0.000) 0.319 14.290 ( -0.225 -0.226 0.000) 0.319 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -8.876 5.915 0.000) 10.666 0.755 ( 8.876 5.915 0.000) 10.666 0.854 ( -7.956 7.722 0.000) 11.087 0.854 ( 7.956 7.722 0.000) 11.087 0.938 ( -0.162 -0.629 0.000) 0.650 0.938 ( 0.162 -0.629 0.000) 0.650 0.981 ( -0.817 0.879 0.000) 1.201 0.981 ( 0.817 0.879 0.000) 1.201 0.993 ( -0.611 -0.471 0.000) 0.772 0.993 ( 0.611 -0.471 0.000) 0.772 1.018 ( -1.202 0.445 0.000) 1.282 1.018 ( 1.202 0.445 0.000) 1.282 1.034 ( -1.441 -0.284 0.000) 1.469 1.034 ( 1.441 -0.284 0.000) 1.469 1.067 ( -1.390 0.169 0.000) 1.400 1.067 ( 1.390 0.169 0.000) 1.400 1.112 ( -0.037 -1.925 0.000) 1.925 1.112 ( 0.037 -1.925 0.000) 1.925 1.181 ( -0.615 -0.977 0.000) 1.155 1.181 ( 0.615 -0.977 0.000) 1.155 1.281 ( -1.742 3.533 0.000) 3.939 1.281 ( 1.742 3.533 0.000) 3.939 1.325 ( -3.341 0.945 0.000) 3.472 1.325 ( 3.341 0.945 0.000) 3.472 1.366 ( -2.649 -0.201 0.000) 2.657 1.366 ( 2.649 -0.201 0.000) 2.657 1.452 ( -4.844 -1.796 0.000) 5.166 1.452 ( 4.844 -1.796 0.000) 5.166 1.481 ( -3.110 1.200 0.000) 3.334 1.481 ( 3.110 1.200 0.000) 3.334 1.519 ( -2.730 1.325 0.000) 3.035 1.519 ( 2.730 1.325 0.000) 3.035 1.551 ( -0.164 -1.455 0.000) 1.464 1.551 ( 0.164 -1.455 0.000) 1.464 1.595 ( -1.017 3.469 0.000) 3.615 1.595 ( 1.017 3.469 0.000) 3.615 1.639 ( -2.919 1.729 0.000) 3.393 1.639 ( 2.919 1.729 0.000) 3.393 1.710 ( -0.774 4.404 0.000) 4.471 1.710 ( 0.774 4.404 0.000) 4.471 1.801 ( -5.261 1.287 0.000) 5.416 1.801 ( 5.261 1.287 0.000) 5.416 1.821 ( -5.774 -0.281 0.000) 5.781 1.821 ( 5.774 -0.281 0.000) 5.781 1.904 ( -2.467 -0.594 0.000) 2.538 1.904 ( 2.467 -0.594 0.000) 2.538 1.950 ( -0.391 -0.617 0.000) 0.730 1.950 ( 0.391 -0.617 0.000) 0.730 2.012 ( -3.524 5.062 0.000) 6.168 2.012 ( 3.524 5.062 0.000) 6.168 2.060 ( -6.522 1.797 0.000) 6.765 2.060 ( 6.522 1.797 0.000) 6.765 2.089 ( -7.927 2.763 0.000) 8.395 2.089 ( 7.927 2.763 0.000) 8.395 2.153 ( -7.792 0.322 0.000) 7.799 2.153 ( 7.792 0.322 0.000) 7.799 2.256 ( -2.604 -1.468 0.000) 2.990 2.256 ( 2.604 -1.468 0.000) 2.990 2.355 ( -6.376 0.206 0.000) 6.380 2.355 ( 6.376 0.206 0.000) 6.380 2.399 ( -3.882 3.630 0.000) 5.315 2.399 ( 3.882 3.630 0.000) 5.315 2.451 ( -8.556 -2.610 0.000) 8.945 2.451 ( 8.556 -2.610 0.000) 8.945 2.489 ( -5.293 -3.990 0.000) 6.628 2.489 ( 5.293 -3.990 0.000) 6.628 2.578 ( -2.326 -0.050 0.000) 2.327 2.578 ( 2.326 -0.050 0.000) 2.327 2.622 ( -2.628 0.319 0.000) 2.647 2.622 ( 2.628 0.319 0.000) 2.647 2.663 ( -3.572 -0.000 0.000) 3.572 2.663 ( 3.572 -0.000 0.000) 3.572 2.708 ( -0.884 -2.153 0.000) 2.328 2.708 ( 0.884 -2.153 0.000) 2.328 2.744 ( -0.853 -2.448 0.000) 2.592 2.744 ( 0.853 -2.448 0.000) 2.592 3.059 ( -15.156 6.512 0.000) 16.496 3.059 ( 15.156 6.512 0.000) 16.496 3.197 ( -2.383 0.667 0.000) 2.475 3.197 ( 2.383 0.667 0.000) 2.475 3.287 ( -3.517 0.279 0.000) 3.528 3.287 ( 3.517 0.279 0.000) 3.528 3.317 ( -0.554 -1.183 0.000) 1.306 3.317 ( 0.554 -1.183 0.000) 1.306 3.348 ( -3.244 -1.233 0.000) 3.470 3.348 ( 3.244 -1.233 0.000) 3.470 3.368 ( -2.710 2.182 0.000) 3.479 3.368 ( 2.710 2.182 0.000) 3.479 3.471 ( -0.509 -2.140 0.000) 2.200 3.471 ( 0.509 -2.140 0.000) 2.200 3.504 ( -0.105 3.603 0.000) 3.605 3.504 ( 0.105 3.603 0.000) 3.605 3.592 ( -1.119 2.758 0.000) 2.976 3.592 ( 1.119 2.758 0.000) 2.976 3.622 ( -2.228 -0.465 0.000) 2.276 3.622 ( 2.228 -0.465 0.000) 2.276 3.715 ( -1.573 -2.250 0.000) 2.745 3.715 ( 1.573 -2.250 0.000) 2.745 3.742 ( -0.084 1.143 0.000) 1.146 3.742 ( 0.084 1.143 0.000) 1.146 3.771 ( -2.566 0.222 0.000) 2.576 3.771 ( 2.566 0.222 0.000) 2.576 3.849 ( -1.974 -0.571 0.000) 2.055 3.849 ( 1.974 -0.571 0.000) 2.055 3.916 ( -0.942 -1.150 0.000) 1.486 3.916 ( 0.942 -1.150 0.000) 1.486 3.949 ( -0.014 -1.736 0.000) 1.736 3.949 ( 0.014 -1.736 0.000) 1.736 3.975 ( -7.894 -8.644 0.000) 11.706 3.975 ( 7.894 -8.644 0.000) 11.706 4.039 ( -1.255 -6.583 0.000) 6.702 4.039 ( 1.255 -6.583 0.000) 6.702 4.192 ( -11.065 6.825 0.000) 13.001 4.192 ( 11.065 6.825 0.000) 13.001 4.627 ( -1.838 0.024 0.000) 1.839 4.627 ( 1.838 0.024 0.000) 1.839 4.674 ( -2.643 -1.581 0.000) 3.080 4.674 ( 2.643 -1.581 0.000) 3.080 4.691 ( -0.755 0.278 0.000) 0.805 4.691 ( 0.755 0.278 0.000) 0.805 4.728 ( -3.743 -4.588 0.000) 5.921 4.728 ( 3.743 -4.588 0.000) 5.921 4.749 ( -1.640 3.274 0.000) 3.662 4.749 ( 1.640 3.274 0.000) 3.662 4.775 ( -0.963 -3.292 0.000) 3.430 4.775 ( 0.963 -3.292 0.000) 3.430 4.915 ( -2.315 0.476 0.000) 2.363 4.915 ( 2.315 0.476 0.000) 2.363 4.940 ( -0.731 -1.714 0.000) 1.863 4.940 ( 0.731 -1.714 0.000) 1.863 4.975 ( -3.165 -0.844 0.000) 3.276 4.975 ( 3.165 -0.844 0.000) 3.276 5.056 ( -0.652 0.635 0.000) 0.910 5.056 ( 0.652 0.635 0.000) 0.910 5.178 ( -3.652 -3.259 0.000) 4.895 5.178 ( 3.652 -3.259 0.000) 4.895 5.232 ( -3.330 0.593 0.000) 3.382 5.232 ( 3.330 0.593 0.000) 3.382 5.317 ( -0.149 -0.935 0.000) 0.947 5.317 ( 0.149 -0.935 0.000) 0.947 5.357 ( -1.156 -0.672 0.000) 1.337 5.357 ( 1.156 -0.672 0.000) 1.337 5.392 ( -1.101 -1.835 0.000) 2.140 5.392 ( 1.101 -1.835 0.000) 2.140 5.647 ( -0.466 -0.517 0.000) 0.696 5.647 ( 0.466 -0.517 0.000) 0.696 5.675 ( -0.306 -0.650 0.000) 0.719 5.675 ( 0.306 -0.650 0.000) 0.719 5.701 ( -0.448 0.678 0.000) 0.812 5.701 ( 0.448 0.678 0.000) 0.812 5.722 ( -0.102 -0.577 0.000) 0.586 5.722 ( 0.102 -0.577 0.000) 0.586 6.119 ( -6.366 7.917 0.000) 10.159 6.119 ( 6.366 7.917 0.000) 10.159 6.138 ( -0.242 0.426 0.000) 0.490 6.138 ( 0.242 0.426 0.000) 0.490 6.146 ( -0.767 0.996 0.000) 1.257 6.146 ( 0.767 0.996 0.000) 1.257 6.441 ( -7.613 -3.870 0.000) 8.540 6.441 ( 7.613 -3.870 0.000) 8.540 6.587 ( -7.690 9.243 0.000) 12.024 6.587 ( 7.690 9.243 0.000) 12.024 6.952 ( -10.821 -5.136 0.000) 11.978 6.952 ( 10.821 -5.136 0.000) 11.978 9.225 ( -0.637 4.949 0.000) 4.990 9.225 ( 0.637 4.949 0.000) 4.990 9.373 ( -7.475 -1.839 0.000) 7.698 9.373 ( 7.475 -1.839 0.000) 7.698 9.489 ( -10.420 4.298 0.000) 11.272 9.489 ( 10.420 4.298 0.000) 11.272 9.540 ( -12.678 2.365 0.000) 12.897 9.540 ( 12.678 2.365 0.000) 12.897 9.767 ( -6.830 -5.400 0.000) 8.707 9.767 ( 6.830 -5.400 0.000) 8.707 9.869 ( -3.043 -12.158 0.000) 12.533 9.869 ( 3.043 -12.158 0.000) 12.533 10.129 ( -0.366 0.257 0.000) 0.447 10.129 ( 0.366 0.257 0.000) 0.447 10.208 ( -0.283 -3.996 0.000) 4.005 10.208 ( 0.283 -3.996 0.000) 4.005 10.413 ( -1.879 6.407 0.000) 6.677 10.413 ( 1.879 6.407 0.000) 6.677 10.527 ( -1.608 -0.355 0.000) 1.647 10.527 ( 1.608 -0.355 0.000) 1.647 10.718 ( -3.323 11.495 0.000) 11.966 10.718 ( 3.323 11.495 0.000) 11.966 10.812 ( -8.288 3.433 0.000) 8.971 10.812 ( 8.288 3.433 0.000) 8.971 11.018 ( -10.081 -1.674 0.000) 10.219 11.018 ( 10.081 -1.674 0.000) 10.219 11.058 ( -6.725 -4.436 0.000) 8.056 11.058 ( 6.725 -4.436 0.000) 8.056 11.130 ( -5.539 0.650 0.000) 5.577 11.130 ( 5.539 0.650 0.000) 5.577 11.234 ( -0.255 -3.671 0.000) 3.680 11.234 ( 0.255 -3.671 0.000) 3.680 14.255 ( -0.298 0.212 0.000) 0.366 14.255 ( 0.298 0.212 0.000) 0.366 14.267 ( -0.328 -0.236 0.000) 0.404 14.267 ( 0.328 -0.236 0.000) 0.404 14.272 ( -0.331 0.224 0.000) 0.400 14.272 ( 0.331 0.224 0.000) 0.400 14.284 ( -0.306 -0.234 0.000) 0.385 14.284 ( 0.306 -0.234 0.000) 0.385 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 5.349 -10.814 0.000) 12.065 0.771 ( 5.349 10.814 0.000) 12.065 0.842 ( 9.677 -6.641 0.000) 11.737 0.842 ( 9.677 6.641 0.000) 11.737 0.942 ( -1.754 -1.466 0.000) 2.286 0.942 ( -1.754 1.466 0.000) 2.286 0.956 ( 1.432 -0.581 0.000) 1.546 0.956 ( 1.432 0.581 0.000) 1.546 1.000 ( -1.099 -0.965 0.000) 1.463 1.000 ( -1.099 0.965 0.000) 1.463 1.003 ( -0.809 -0.339 0.000) 0.877 1.003 ( -0.809 0.339 0.000) 0.877 1.036 ( 0.774 -0.455 0.000) 0.897 1.036 ( 0.774 0.455 0.000) 0.897 1.092 ( 0.683 -1.016 0.000) 1.224 1.092 ( 0.683 1.016 0.000) 1.224 1.121 ( -0.400 -2.067 0.000) 2.105 1.121 ( -0.400 2.067 0.000) 2.105 1.133 ( -2.205 -0.746 0.000) 2.328 1.133 ( -2.205 0.746 0.000) 2.328 1.297 ( 1.966 -1.982 0.000) 2.792 1.297 ( 1.966 1.982 0.000) 2.792 1.332 ( 2.612 -5.656 0.000) 6.230 1.332 ( 2.612 5.656 0.000) 6.230 1.370 ( -0.487 -1.022 0.000) 1.132 1.370 ( -0.487 1.022 0.000) 1.132 1.418 ( -3.385 -0.953 0.000) 3.517 1.418 ( -3.385 0.953 0.000) 3.517 1.518 ( 2.154 -1.277 0.000) 2.504 1.518 ( 2.154 1.277 0.000) 2.504 1.531 ( -1.123 -1.630 0.000) 1.980 1.531 ( -1.123 1.630 0.000) 1.980 1.562 ( 2.404 -3.582 0.000) 4.314 1.562 ( 2.404 3.582 0.000) 4.314 1.602 ( 0.635 -0.857 0.000) 1.066 1.602 ( 0.635 0.857 0.000) 1.066 1.648 ( 5.644 -0.703 0.000) 5.688 1.648 ( 5.644 0.703 0.000) 5.688 1.683 ( 2.598 -0.442 0.000) 2.635 1.683 ( 2.598 0.442 0.000) 2.635 1.801 ( -2.696 -1.286 0.000) 2.987 1.801 ( -2.696 1.286 0.000) 2.987 1.853 ( 3.929 -5.037 0.000) 6.388 1.853 ( 3.929 5.037 0.000) 6.388 1.889 ( 0.141 -2.240 0.000) 2.244 1.889 ( 0.141 2.240 0.000) 2.244 1.946 ( 3.919 -2.443 0.000) 4.618 1.946 ( 3.919 2.443 0.000) 4.618 1.948 ( -2.288 -0.726 0.000) 2.401 1.948 ( -2.288 0.726 0.000) 2.401 2.030 ( 1.880 -2.976 0.000) 3.520 2.030 ( 1.880 2.976 0.000) 3.520 2.131 ( -0.634 -4.587 0.000) 4.630 2.131 ( -0.634 4.587 0.000) 4.630 2.180 ( 5.995 -4.067 0.000) 7.244 2.180 ( 5.995 4.067 0.000) 7.244 2.262 ( -3.121 -1.614 0.000) 3.514 2.262 ( -3.121 1.614 0.000) 3.514 2.324 ( 3.328 -3.816 0.000) 5.063 2.324 ( 3.328 3.816 0.000) 5.063 2.416 ( -4.543 -6.089 0.000) 7.597 2.416 ( -4.543 6.089 0.000) 7.597 2.464 ( 3.933 -7.076 0.000) 8.096 2.464 ( 3.933 7.076 0.000) 8.096 2.509 ( -3.661 -2.812 0.000) 4.616 2.509 ( -3.661 2.812 0.000) 4.616 2.562 ( -1.508 -2.152 0.000) 2.628 2.562 ( -1.508 2.152 0.000) 2.628 2.644 ( 0.544 -4.245 0.000) 4.279 2.644 ( 0.544 4.245 0.000) 4.279 2.652 ( 0.555 -5.181 0.000) 5.211 2.652 ( 0.555 5.181 0.000) 5.211 2.712 ( -2.002 -0.299 0.000) 2.024 2.712 ( -2.002 0.299 0.000) 2.024 2.723 ( -3.189 -0.770 0.000) 3.281 2.723 ( -3.189 0.770 0.000) 3.281 3.024 ( 4.400 -12.158 0.000) 12.930 3.024 ( 4.400 12.158 0.000) 12.930 3.242 ( 3.813 -2.010 0.000) 4.311 3.242 ( 3.813 2.010 0.000) 4.311 3.297 ( -0.420 -3.378 0.000) 3.404 3.297 ( -0.420 3.378 0.000) 3.404 3.339 ( 1.767 -2.737 0.000) 3.258 3.339 ( 1.767 2.737 0.000) 3.258 3.355 ( -0.793 -3.277 0.000) 3.371 3.355 ( -0.793 3.277 0.000) 3.371 3.401 ( 3.702 -1.531 0.000) 4.006 3.401 ( 3.702 1.531 0.000) 4.006 3.404 ( -4.624 -0.768 0.000) 4.687 3.404 ( -4.624 0.768 0.000) 4.687 3.530 ( 2.754 -1.556 0.000) 3.163 3.530 ( 2.754 1.556 0.000) 3.163 3.574 ( 1.749 -1.542 0.000) 2.332 3.574 ( 1.749 1.542 0.000) 2.332 3.643 ( -1.363 -1.210 0.000) 1.823 3.643 ( -1.363 1.210 0.000) 1.823 3.700 ( -1.796 -0.645 0.000) 1.908 3.700 ( -1.796 0.645 0.000) 1.908 3.702 ( -1.289 -4.356 0.000) 4.543 3.702 ( -1.289 4.356 0.000) 4.543 3.774 ( 1.421 -1.206 0.000) 1.864 3.774 ( 1.421 1.206 0.000) 1.864 3.836 ( -2.371 -1.419 0.000) 2.764 3.836 ( -2.371 1.419 0.000) 2.764 3.895 ( -1.653 -5.797 0.000) 6.028 3.895 ( -1.653 5.797 0.000) 6.028 3.938 ( -2.578 -1.103 0.000) 2.804 3.938 ( -2.578 1.103 0.000) 2.804 4.005 ( -6.147 -2.935 0.000) 6.811 4.005 ( -6.147 2.935 0.000) 6.811 4.011 ( -2.423 -2.336 0.000) 3.366 4.011 ( -2.423 2.336 0.000) 3.366 4.253 ( 4.680 -12.648 0.000) 13.486 4.253 ( 4.680 12.648 0.000) 13.486 4.648 ( 1.142 -1.488 0.000) 1.875 4.648 ( 1.142 1.488 0.000) 1.875 4.660 ( 1.042 -1.976 0.000) 2.234 4.660 ( 1.042 1.976 0.000) 2.234 4.692 ( -9.356 -7.306 0.000) 11.871 4.692 ( -9.356 7.306 0.000) 11.871 4.707 ( 0.418 -0.980 0.000) 1.065 4.707 ( 0.418 0.980 0.000) 1.065 4.722 ( 1.121 -1.512 0.000) 1.882 4.722 ( 1.121 1.512 0.000) 1.882 4.861 ( -1.817 -5.930 0.000) 6.202 4.861 ( -1.817 5.930 0.000) 6.202 4.888 ( 0.592 -0.662 0.000) 0.888 4.888 ( 0.592 0.662 0.000) 0.888 4.906 ( -0.713 -3.070 0.000) 3.152 4.906 ( -0.713 3.070 0.000) 3.152 4.967 ( -1.074 -1.139 0.000) 1.565 4.967 ( -1.074 1.139 0.000) 1.565 5.070 ( 1.060 -1.693 0.000) 1.998 5.070 ( 1.060 1.693 0.000) 1.998 5.173 ( -3.500 -4.356 0.000) 5.588 5.173 ( -3.500 4.356 0.000) 5.588 5.248 ( 0.657 -4.248 0.000) 4.298 5.248 ( 0.657 4.248 0.000) 4.298 5.297 ( -1.133 -0.915 0.000) 1.456 5.297 ( -1.133 0.915 0.000) 1.456 5.363 ( -0.537 -1.511 0.000) 1.604 5.363 ( -0.537 1.511 0.000) 1.604 5.390 ( -1.865 -1.238 0.000) 2.238 5.390 ( -1.865 1.238 0.000) 2.238 5.656 ( -0.611 -1.087 0.000) 1.247 5.656 ( -0.611 1.087 0.000) 1.247 5.671 ( -0.624 -1.489 0.000) 1.615 5.671 ( -0.624 1.489 0.000) 1.615 5.699 ( 0.737 -0.484 0.000) 0.882 5.699 ( 0.737 0.484 0.000) 0.882 5.719 ( -0.584 -0.175 0.000) 0.609 5.719 ( -0.584 0.175 0.000) 0.609 6.126 ( 6.121 -5.361 0.000) 8.137 6.126 ( 6.121 5.361 0.000) 8.137 6.143 ( 3.379 -2.269 0.000) 4.070 6.143 ( 3.379 2.269 0.000) 4.070 6.143 ( 0.086 -0.245 0.000) 0.260 6.143 ( 0.086 0.245 0.000) 0.260 6.420 ( -3.207 -8.281 0.000) 8.880 6.420 ( -3.207 8.281 0.000) 8.880 6.601 ( 8.364 -7.747 0.000) 11.401 6.601 ( 8.364 7.747 0.000) 11.401 6.951 ( -5.217 -10.965 0.000) 12.143 6.951 ( -5.217 10.965 0.000) 12.143 9.222 ( 4.777 -0.531 0.000) 4.807 9.222 ( 4.777 0.531 0.000) 4.807 9.390 ( -2.441 -7.736 0.000) 8.112 9.390 ( -2.441 7.736 0.000) 8.112 9.472 ( 5.048 -8.757 0.000) 10.108 9.472 ( 5.048 8.757 0.000) 10.108 9.539 ( 2.225 -12.635 0.000) 12.830 9.539 ( 2.225 12.635 0.000) 12.830 9.750 ( -6.052 -3.655 0.000) 7.070 9.750 ( -6.052 3.655 0.000) 7.070 9.914 ( -13.291 -0.270 0.000) 13.294 9.914 ( -13.291 0.270 0.000) 13.294 10.143 ( 0.098 -1.905 0.000) 1.907 10.143 ( 0.098 1.905 0.000) 1.907 10.144 ( 0.356 -1.081 0.000) 1.138 10.144 ( 0.356 1.081 0.000) 1.138 10.473 ( 3.435 -0.688 0.000) 3.503 10.473 ( 3.435 0.688 0.000) 3.503 10.491 ( 0.692 -3.537 0.000) 3.604 10.491 ( 0.692 3.537 0.000) 3.604 10.718 ( 10.980 -1.516 0.000) 11.084 10.718 ( 10.980 1.516 0.000) 11.084 10.815 ( 3.650 -6.123 0.000) 7.128 10.815 ( 3.650 6.123 0.000) 7.128 11.013 ( -2.026 -9.828 0.000) 10.035 11.013 ( -2.026 9.828 0.000) 10.035 11.071 ( -4.647 -5.709 0.000) 7.361 11.071 ( -4.647 5.709 0.000) 7.361 11.119 ( 1.044 -5.588 0.000) 5.685 11.119 ( 1.044 5.588 0.000) 5.685 11.236 ( -3.524 -0.176 0.000) 3.528 11.236 ( -3.524 0.176 0.000) 3.528 14.255 ( 0.214 -0.301 0.000) 0.370 14.255 ( 0.214 0.301 0.000) 0.370 14.267 ( -0.225 -0.332 0.000) 0.401 14.267 ( -0.225 0.332 0.000) 0.401 14.272 ( 0.214 -0.336 0.000) 0.398 14.272 ( 0.214 0.336 0.000) 0.398 14.284 ( -0.237 -0.311 0.000) 0.391 14.284 ( -0.237 0.311 0.000) 0.391 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -3.920 -4.469 0.000) 5.944 0.878 ( 3.920 -4.469 0.000) 5.944 0.878 ( -3.920 4.469 0.000) 5.944 0.878 ( 3.920 4.469 0.000) 5.944 0.968 ( -1.866 -3.050 0.000) 3.576 0.968 ( 1.866 -3.050 0.000) 3.576 0.968 ( -1.866 3.050 0.000) 3.576 0.968 ( 1.866 3.050 0.000) 3.576 0.992 ( -0.696 -0.425 0.000) 0.816 0.992 ( 0.696 -0.425 0.000) 0.816 0.992 ( -0.696 0.425 0.000) 0.816 0.992 ( 0.696 0.425 0.000) 0.816 1.055 ( -1.641 -1.893 0.000) 2.505 1.055 ( 1.641 -1.893 0.000) 2.505 1.055 ( -1.641 1.893 0.000) 2.505 1.055 ( 1.641 1.893 0.000) 2.505 1.123 ( -0.404 -3.759 0.000) 3.781 1.123 ( 0.404 -3.759 0.000) 3.781 1.123 ( -0.404 3.759 0.000) 3.781 1.123 ( 0.404 3.759 0.000) 3.781 1.336 ( -1.890 -0.385 0.000) 1.929 1.336 ( -1.890 0.385 0.000) 1.929 1.336 ( 1.890 -0.385 0.000) 1.929 1.336 ( 1.890 0.385 0.000) 1.929 1.380 ( -0.618 -2.797 0.000) 2.865 1.380 ( 0.618 -2.797 0.000) 2.865 1.380 ( -0.618 2.797 0.000) 2.865 1.380 ( 0.618 2.797 0.000) 2.865 1.503 ( -0.249 -1.889 0.000) 1.905 1.503 ( 0.249 -1.889 0.000) 1.905 1.503 ( -0.249 1.889 0.000) 1.905 1.503 ( 0.249 1.889 0.000) 1.905 1.608 ( -0.630 -2.971 0.000) 3.037 1.608 ( 0.630 -2.971 0.000) 3.037 1.608 ( -0.630 2.971 0.000) 3.037 1.608 ( 0.630 2.971 0.000) 3.037 1.722 ( -4.341 -3.613 0.000) 5.648 1.722 ( 4.341 -3.613 0.000) 5.648 1.722 ( -4.341 3.613 0.000) 5.648 1.722 ( 4.341 3.613 0.000) 5.648 1.848 ( -5.919 -0.532 0.000) 5.943 1.848 ( -5.919 0.532 0.000) 5.943 1.848 ( 5.919 -0.532 0.000) 5.943 1.848 ( 5.919 0.532 0.000) 5.943 1.899 ( -1.049 -2.911 0.000) 3.094 1.899 ( 1.049 -2.911 0.000) 3.094 1.899 ( -1.049 2.911 0.000) 3.094 1.899 ( 1.049 2.911 0.000) 3.094 2.085 ( -4.570 -1.050 0.000) 4.689 2.085 ( -4.570 1.050 0.000) 4.689 2.085 ( 4.570 -1.050 0.000) 4.689 2.085 ( 4.570 1.050 0.000) 4.689 2.131 ( -8.835 -3.627 0.000) 9.551 2.131 ( -8.835 3.627 0.000) 9.551 2.131 ( 8.835 -3.627 0.000) 9.551 2.131 ( 8.835 3.627 0.000) 9.551 2.305 ( -5.565 -5.852 0.000) 8.075 2.305 ( 5.565 -5.852 0.000) 8.075 2.305 ( -5.565 5.852 0.000) 8.075 2.305 ( 5.565 5.852 0.000) 8.075 2.410 ( -4.611 -3.565 0.000) 5.828 2.410 ( 4.611 -3.565 0.000) 5.828 2.410 ( -4.611 3.565 0.000) 5.828 2.410 ( 4.611 3.565 0.000) 5.828 2.546 ( -2.439 -5.921 0.000) 6.404 2.546 ( 2.439 -5.921 0.000) 6.404 2.546 ( -2.439 5.921 0.000) 6.404 2.546 ( 2.439 5.921 0.000) 6.404 2.619 ( -0.083 -3.374 0.000) 3.375 2.619 ( 0.083 -3.374 0.000) 3.375 2.619 ( -0.083 3.374 0.000) 3.375 2.619 ( 0.083 3.374 0.000) 3.375 2.704 ( -0.038 -1.019 0.000) 1.019 2.704 ( 0.038 -1.019 0.000) 1.019 2.704 ( -0.038 1.019 0.000) 1.019 2.704 ( 0.038 1.019 0.000) 1.019 3.190 ( -10.228 -3.074 0.000) 10.680 3.190 ( -10.228 3.074 0.000) 10.680 3.190 ( 10.228 -3.074 0.000) 10.680 3.190 ( 10.228 3.074 0.000) 10.680 3.307 ( -1.982 -1.293 0.000) 2.366 3.307 ( 1.982 -1.293 0.000) 2.366 3.307 ( -1.982 1.293 0.000) 2.366 3.307 ( 1.982 1.293 0.000) 2.366 3.353 ( -0.349 -4.427 0.000) 4.441 3.353 ( 0.349 -4.427 0.000) 4.441 3.353 ( -0.349 4.427 0.000) 4.441 3.353 ( 0.349 4.427 0.000) 4.441 3.519 ( -5.908 -8.531 0.000) 10.377 3.519 ( 5.908 -8.531 0.000) 10.377 3.519 ( -5.908 8.531 0.000) 10.377 3.519 ( 5.908 8.531 0.000) 10.377 3.616 ( -1.015 -4.459 0.000) 4.573 3.616 ( 1.015 -4.459 0.000) 4.573 3.616 ( -1.015 4.459 0.000) 4.573 3.616 ( 1.015 4.459 0.000) 4.573 3.660 ( -1.727 -3.344 0.000) 3.763 3.660 ( 1.727 -3.344 0.000) 3.763 3.660 ( -1.727 3.344 0.000) 3.763 3.660 ( 1.727 3.344 0.000) 3.763 3.812 ( -0.633 -4.430 0.000) 4.475 3.812 ( 0.633 -4.430 0.000) 4.475 3.812 ( -0.633 4.430 0.000) 4.475 3.812 ( 0.633 4.430 0.000) 4.475 3.887 ( -2.182 -1.762 0.000) 2.805 3.887 ( 2.182 -1.762 0.000) 2.805 3.887 ( -2.182 1.762 0.000) 2.805 3.887 ( 2.182 1.762 0.000) 2.805 3.954 ( -1.966 -2.734 0.000) 3.367 3.954 ( 1.966 -2.734 0.000) 3.367 3.954 ( -1.966 2.734 0.000) 3.367 3.954 ( 1.966 2.734 0.000) 3.367 4.423 ( -11.609 -13.537 0.000) 17.833 4.423 ( 11.609 -13.537 0.000) 17.833 4.423 ( -11.609 13.537 0.000) 17.833 4.423 ( 11.609 13.537 0.000) 17.833 4.671 ( -0.275 -2.126 0.000) 2.144 4.671 ( 0.275 -2.126 0.000) 2.144 4.671 ( -0.275 2.126 0.000) 2.144 4.671 ( 0.275 2.126 0.000) 2.144 4.736 ( -0.519 -0.820 0.000) 0.970 4.736 ( 0.519 -0.820 0.000) 0.970 4.736 ( -0.519 0.820 0.000) 0.970 4.736 ( 0.519 0.820 0.000) 0.970 4.839 ( -0.808 -4.646 0.000) 4.716 4.839 ( 0.808 -4.646 0.000) 4.716 4.839 ( -0.808 4.646 0.000) 4.716 4.839 ( 0.808 4.646 0.000) 4.716 4.962 ( -1.411 -1.104 0.000) 1.791 4.962 ( 1.411 -1.104 0.000) 1.791 4.962 ( -1.411 1.104 0.000) 1.791 4.962 ( 1.411 1.104 0.000) 1.791 5.101 ( -2.525 -3.416 0.000) 4.247 5.101 ( 2.525 -3.416 0.000) 4.247 5.101 ( -2.525 3.416 0.000) 4.247 5.101 ( 2.525 3.416 0.000) 4.247 5.268 ( -1.345 -2.580 0.000) 2.910 5.268 ( 1.345 -2.580 0.000) 2.910 5.268 ( -1.345 2.580 0.000) 2.910 5.268 ( 1.345 2.580 0.000) 2.910 5.362 ( -0.584 -0.817 0.000) 1.004 5.362 ( 0.584 -0.817 0.000) 1.004 5.362 ( -0.584 0.817 0.000) 1.004 5.362 ( 0.584 0.817 0.000) 1.004 5.656 ( -0.570 -1.049 0.000) 1.194 5.656 ( 0.570 -1.049 0.000) 1.194 5.656 ( -0.570 1.049 0.000) 1.194 5.656 ( 0.570 1.049 0.000) 1.194 5.710 ( -0.353 -0.410 0.000) 0.541 5.710 ( 0.353 -0.410 0.000) 0.541 5.710 ( -0.353 0.410 0.000) 0.541 5.710 ( 0.353 0.410 0.000) 0.541 6.143 ( -0.193 -0.159 0.000) 0.250 6.143 ( 0.193 -0.159 0.000) 0.250 6.143 ( -0.193 0.159 0.000) 0.250 6.143 ( 0.193 0.159 0.000) 0.250 6.313 ( -7.060 -8.055 0.000) 10.711 6.313 ( 7.060 -8.055 0.000) 10.711 6.313 ( -7.060 8.055 0.000) 10.711 6.313 ( 7.060 8.055 0.000) 10.711 6.797 ( -9.042 -9.359 0.000) 13.014 6.797 ( 9.042 -9.359 0.000) 13.014 6.797 ( -9.042 9.359 0.000) 13.014 6.797 ( 9.042 9.359 0.000) 13.014 9.324 ( -4.030 -3.453 0.000) 5.308 9.324 ( 4.030 -3.453 0.000) 5.308 9.324 ( -4.030 3.453 0.000) 5.308 9.324 ( 4.030 3.453 0.000) 5.308 9.616 ( -6.152 -2.414 0.000) 6.608 9.616 ( -6.152 2.414 0.000) 6.608 9.616 ( 6.152 -2.414 0.000) 6.608 9.616 ( 6.152 2.414 0.000) 6.608 9.647 ( -10.538 -2.197 0.000) 10.765 9.647 ( -10.538 2.197 0.000) 10.765 9.647 ( 10.538 -2.197 0.000) 10.765 9.647 ( 10.538 2.197 0.000) 10.765 10.146 ( -0.078 -1.573 0.000) 1.575 10.146 ( 0.078 -1.573 0.000) 1.575 10.146 ( -0.078 1.573 0.000) 1.575 10.146 ( 0.078 1.573 0.000) 1.575 10.503 ( -0.164 -2.139 0.000) 2.146 10.503 ( 0.164 -2.139 0.000) 2.146 10.503 ( -0.164 2.139 0.000) 2.146 10.503 ( 0.164 2.139 0.000) 2.146 10.925 ( -7.198 -7.298 0.000) 10.251 10.925 ( 7.198 -7.298 0.000) 10.251 10.925 ( -7.198 7.298 0.000) 10.251 10.925 ( 7.198 7.298 0.000) 10.251 10.936 ( -7.160 -6.973 0.000) 9.994 10.936 ( 7.160 -6.973 0.000) 9.994 10.936 ( -7.160 6.973 0.000) 9.994 10.936 ( 7.160 6.973 0.000) 9.994 11.159 ( -3.008 -2.549 0.000) 3.943 11.159 ( 3.008 -2.549 0.000) 3.943 11.159 ( -3.008 2.549 0.000) 3.943 11.159 ( 3.008 2.549 0.000) 3.943 14.261 ( -0.310 -0.317 0.000) 0.444 14.261 ( 0.310 -0.317 0.000) 0.444 14.261 ( -0.310 0.317 0.000) 0.444 14.261 ( 0.310 0.317 0.000) 0.444 14.278 ( -0.317 -0.326 0.000) 0.455 14.278 ( 0.317 -0.326 0.000) 0.455 14.278 ( -0.317 0.326 0.000) 0.455 14.278 ( 0.317 0.326 0.000) 0.455 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 8.470 8.470 8.470) 14.670 0.702 ( 8.470 8.470 8.470) 14.670 0.884 ( 2.634 2.634 2.634) 4.562 0.951 ( -0.215 -0.215 -0.215) 0.372 0.951 ( -0.215 -0.215 -0.215) 0.372 0.958 ( 0.059 0.059 0.059) 0.102 0.964 ( -0.322 -0.322 -0.322) 0.557 0.964 ( -0.322 -0.322 -0.322) 0.557 1.004 ( -0.099 -0.099 -0.099) 0.171 1.004 ( -0.099 -0.099 -0.099) 0.171 1.015 ( -0.092 -0.092 -0.092) 0.159 1.026 ( -0.522 -0.522 -0.522) 0.905 1.026 ( -0.522 -0.522 -0.522) 0.905 1.027 ( 0.558 0.558 0.558) 0.967 1.068 ( -0.504 -0.504 -0.504) 0.872 1.068 ( -0.504 -0.504 -0.504) 0.872 1.097 ( 0.051 0.051 0.051) 0.089 1.141 ( -0.751 -0.751 -0.751) 1.300 1.150 ( -0.643 -0.643 -0.643) 1.114 1.150 ( -0.643 -0.643 -0.643) 1.114 1.230 ( 7.369 7.369 7.369) 12.764 1.313 ( 1.947 1.947 1.947) 3.372 1.323 ( 2.278 2.278 2.278) 3.945 1.323 ( 2.278 2.278 2.278) 3.945 1.381 ( 1.985 1.985 1.985) 3.438 1.394 ( -0.322 -0.322 -0.322) 0.558 1.394 ( -0.322 -0.322 -0.322) 0.558 1.438 ( -2.714 -2.714 -2.714) 4.700 1.491 ( 1.855 1.855 1.855) 3.213 1.491 ( 1.855 1.855 1.855) 3.213 1.537 ( 2.634 2.634 2.634) 4.562 1.550 ( -1.151 -1.151 -1.151) 1.994 1.550 ( -1.151 -1.151 -1.151) 1.994 1.560 ( 1.441 1.441 1.441) 2.496 1.588 ( 1.885 1.885 1.885) 3.265 1.588 ( 1.885 1.885 1.885) 3.265 1.672 ( 3.758 3.758 3.758) 6.510 1.672 ( 3.758 3.758 3.758) 6.510 1.730 ( 0.046 0.046 0.046) 0.080 1.730 ( 0.046 0.046 0.046) 0.080 1.731 ( 2.275 2.275 2.275) 3.940 1.821 ( 1.339 1.339 1.339) 2.319 1.821 ( 1.339 1.339 1.339) 2.319 1.851 ( 1.527 1.527 1.527) 2.645 1.862 ( -0.541 -0.541 -0.541) 0.936 1.922 ( 1.739 1.739 1.739) 3.012 1.935 ( 0.222 0.222 0.222) 0.385 1.935 ( 0.222 0.222 0.222) 0.385 1.962 ( -1.015 -1.015 -1.015) 1.757 2.000 ( 2.471 2.471 2.471) 4.279 2.000 ( 2.471 2.471 2.471) 4.279 2.036 ( 2.706 2.706 2.706) 4.688 2.036 ( 2.706 2.706 2.706) 4.688 2.180 ( 1.578 1.578 1.578) 2.733 2.184 ( -1.562 -1.562 -1.562) 2.706 2.184 ( -1.562 -1.562 -1.562) 2.706 2.257 ( 3.690 3.690 3.690) 6.392 2.282 ( -0.529 -0.529 -0.529) 0.915 2.282 ( -0.529 -0.529 -0.529) 0.915 2.358 ( 1.116 1.116 1.116) 1.934 2.358 ( 1.116 1.116 1.116) 1.934 2.427 ( 2.147 2.147 2.147) 3.719 2.448 ( -0.484 -0.484 -0.484) 0.839 2.448 ( -0.484 -0.484 -0.484) 0.839 2.490 ( 0.919 0.919 0.919) 1.592 2.554 ( -0.654 -0.654 -0.654) 1.133 2.554 ( -0.654 -0.654 -0.654) 1.133 2.588 ( -0.030 -0.030 -0.030) 0.053 2.603 ( -2.807 -2.807 -2.807) 4.862 2.603 ( -2.807 -2.807 -2.807) 4.862 2.643 ( -1.786 -1.786 -1.786) 3.093 2.643 ( -1.786 -1.786 -1.786) 3.093 2.657 ( -2.141 -2.141 -2.141) 3.709 2.752 ( -1.933 -1.933 -1.933) 3.348 2.752 ( -1.933 -1.933 -1.933) 3.348 2.759 ( -2.018 -2.018 -2.018) 3.495 2.907 ( 6.727 6.727 6.727) 11.651 3.199 ( -2.663 -2.663 -2.663) 4.612 3.234 ( 1.260 1.260 1.260) 2.182 3.234 ( 1.260 1.260 1.260) 2.182 3.261 ( 2.267 2.267 2.267) 3.926 3.261 ( 2.267 2.267 2.267) 3.926 3.352 ( 1.543 1.543 1.543) 2.672 3.368 ( -0.772 -0.772 -0.772) 1.338 3.368 ( -0.772 -0.772 -0.772) 1.338 3.388 ( 0.327 0.327 0.327) 0.567 3.420 ( -0.557 -0.557 -0.557) 0.965 3.420 ( -0.557 -0.557 -0.557) 0.965 3.429 ( -0.845 -0.845 -0.845) 1.464 3.521 ( 1.371 1.371 1.371) 2.375 3.521 ( 1.371 1.371 1.371) 2.375 3.567 ( 1.165 1.165 1.165) 2.018 3.574 ( 0.880 0.880 0.880) 1.525 3.574 ( 0.880 0.880 0.880) 1.525 3.591 ( 0.004 0.004 0.004) 0.006 3.591 ( 0.004 0.004 0.004) 0.006 3.674 ( -0.707 -0.707 -0.707) 1.224 3.706 ( -0.792 -0.792 -0.792) 1.373 3.706 ( -0.792 -0.792 -0.792) 1.373 3.715 ( 1.616 1.616 1.616) 2.800 3.771 ( 0.588 0.588 0.588) 1.018 3.802 ( 0.953 0.953 0.953) 1.651 3.802 ( 0.953 0.953 0.953) 1.651 3.832 ( 1.942 1.942 1.942) 3.363 3.832 ( 1.942 1.942 1.942) 3.363 3.851 ( 0.718 0.718 0.718) 1.244 3.935 ( -3.318 -3.318 -3.318) 5.747 3.977 ( -2.647 -2.647 -2.647) 4.585 3.977 ( -2.647 -2.647 -2.647) 4.585 4.036 ( -2.387 -2.387 -2.387) 4.134 4.036 ( -2.387 -2.387 -2.387) 4.134 4.046 ( -3.566 -3.566 -3.566) 6.176 4.295 ( -7.400 -7.400 -7.400) 12.818 4.358 ( -6.646 -6.646 -6.646) 11.510 4.358 ( -6.646 -6.646 -6.646) 11.510 4.628 ( 1.007 1.007 1.007) 1.745 4.628 ( 1.007 1.007 1.007) 1.745 4.673 ( 0.794 0.794 0.794) 1.375 4.688 ( -0.125 -0.125 -0.125) 0.216 4.688 ( -0.125 -0.125 -0.125) 0.216 4.732 ( 0.602 0.602 0.602) 1.043 4.732 ( 0.602 0.602 0.602) 1.043 4.734 ( 1.425 1.425 1.425) 2.469 4.757 ( -3.101 -3.101 -3.101) 5.371 4.823 ( 0.785 0.785 0.785) 1.360 4.823 ( 0.785 0.785 0.785) 1.360 4.852 ( 0.309 0.309 0.309) 0.535 4.912 ( 1.955 1.955 1.955) 3.386 4.912 ( 1.955 1.955 1.955) 3.386 4.986 ( -4.159 -4.159 -4.159) 7.203 4.996 ( -1.204 -1.204 -1.204) 2.085 4.996 ( -1.204 -1.204 -1.204) 2.085 5.032 ( -4.546 -4.546 -4.546) 7.873 5.093 ( -0.676 -0.676 -0.676) 1.172 5.093 ( -0.676 -0.676 -0.676) 1.172 5.181 ( 0.997 0.997 0.997) 1.727 5.216 ( -3.018 -3.018 -3.018) 5.227 5.306 ( -1.105 -1.105 -1.105) 1.915 5.306 ( -1.105 -1.105 -1.105) 1.915 5.327 ( -0.559 -0.559 -0.559) 0.969 5.344 ( -0.487 -0.487 -0.487) 0.844 5.344 ( -0.487 -0.487 -0.487) 0.844 5.375 ( -1.524 -1.524 -1.524) 2.640 5.408 ( -1.395 -1.395 -1.395) 2.416 5.641 ( -0.082 -0.082 -0.082) 0.141 5.641 ( -0.082 -0.082 -0.082) 0.141 5.680 ( -1.027 -1.027 -1.027) 1.779 5.680 ( -1.027 -1.027 -1.027) 1.779 5.695 ( 0.338 0.338 0.338) 0.586 5.717 ( 0.045 0.045 0.045) 0.077 5.719 ( -0.026 -0.026 -0.026) 0.045 5.719 ( -0.026 -0.026 -0.026) 0.045 6.056 ( 8.682 8.682 8.682) 15.037 6.139 ( 0.211 0.211 0.211) 0.365 6.139 ( 0.211 0.211 0.211) 0.365 6.139 ( 0.248 0.248 0.248) 0.429 6.147 ( 0.139 0.139 0.139) 0.240 6.326 ( 4.534 4.534 4.534) 7.853 6.326 ( 4.534 4.534 4.534) 7.853 6.421 ( 4.568 4.568 4.568) 7.912 6.641 ( -0.015 -0.015 -0.015) 0.026 6.691 ( 0.648 0.648 0.648) 1.123 6.691 ( 0.648 0.648 0.648) 1.123 7.075 ( -6.023 -6.023 -6.023) 10.432 9.254 ( 2.841 2.841 2.841) 4.921 9.254 ( 2.841 2.841 2.841) 4.921 9.317 ( 3.483 3.483 3.483) 6.032 9.317 ( 3.483 3.483 3.483) 6.032 9.360 ( 5.346 5.346 5.346) 9.260 9.546 ( -2.371 -2.371 -2.371) 4.107 9.546 ( -2.371 -2.371 -2.371) 4.107 9.734 ( -0.452 -0.452 -0.452) 0.783 9.773 ( -5.195 -5.195 -5.195) 8.998 9.773 ( -5.195 -5.195 -5.195) 8.998 9.923 ( -2.111 -2.111 -2.111) 3.656 9.934 ( -5.025 -5.025 -5.025) 8.703 9.934 ( -5.025 -5.025 -5.025) 8.703 10.086 ( -3.970 -3.970 -3.970) 6.875 10.086 ( -3.970 -3.970 -3.970) 6.875 10.215 ( -5.010 -5.010 -5.010) 8.677 10.481 ( 5.342 5.342 5.342) 9.253 10.531 ( 5.249 5.249 5.249) 9.091 10.531 ( 5.249 5.249 5.249) 9.091 10.649 ( 5.120 5.120 5.120) 8.868 10.649 ( 5.120 5.120 5.120) 8.868 10.720 ( 2.427 2.427 2.427) 4.203 10.783 ( 3.993 3.993 3.993) 6.916 10.783 ( 3.993 3.993 3.993) 6.916 10.945 ( -0.328 -0.328 -0.328) 0.567 10.988 ( 0.494 0.494 0.494) 0.856 10.988 ( 0.494 0.494 0.494) 0.856 11.168 ( -3.335 -3.335 -3.335) 5.777 11.173 ( -2.800 -2.800 -2.800) 4.850 11.173 ( -2.800 -2.800 -2.800) 4.850 11.204 ( -2.419 -2.419 -2.419) 4.190 11.204 ( -2.419 -2.419 -2.419) 4.190 14.252 ( 0.207 0.207 0.207) 0.359 14.263 ( 0.072 0.072 0.072) 0.125 14.263 ( 0.072 0.072 0.072) 0.125 14.263 ( 0.077 0.077 0.077) 0.134 14.275 ( -0.094 -0.094 -0.094) 0.163 14.276 ( -0.088 -0.088 -0.088) 0.153 14.276 ( -0.088 -0.088 -0.088) 0.153 14.287 ( -0.229 -0.229 -0.229) 0.396 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -6.043 4.722 5.216) 9.275 0.840 ( 6.043 4.722 5.216) 9.275 0.889 ( -5.319 3.352 3.844) 7.369 0.889 ( 5.319 3.352 3.844) 7.369 0.951 ( -0.138 0.287 0.633) 0.709 0.951 ( 0.138 0.287 0.633) 0.709 0.980 ( -1.381 0.972 -0.365) 1.728 0.980 ( 1.381 0.972 -0.365) 1.728 0.986 ( -1.143 0.063 -0.518) 1.257 0.986 ( 1.143 0.063 -0.518) 1.257 1.014 ( -0.393 0.353 -0.612) 0.808 1.014 ( 0.393 0.353 -0.612) 0.808 1.032 ( -2.156 -0.339 -0.089) 2.184 1.032 ( 2.156 -0.339 -0.089) 2.184 1.072 ( -1.126 -1.564 -0.880) 2.119 1.072 ( 1.126 -1.564 -0.880) 2.119 1.089 ( -1.286 -1.669 -0.051) 2.108 1.089 ( 1.286 -1.669 -0.051) 2.108 1.145 ( -0.609 -0.833 -2.764) 2.950 1.145 ( 0.609 -0.833 -2.764) 2.950 1.323 ( -1.214 1.205 1.224) 2.104 1.323 ( 1.214 1.205 1.224) 2.104 1.342 ( -0.955 0.064 1.100) 1.458 1.342 ( 0.955 0.064 1.100) 1.458 1.365 ( -1.618 0.345 0.629) 1.770 1.365 ( 1.618 0.345 0.629) 1.770 1.415 ( -0.403 -0.594 -2.622) 2.718 1.415 ( 0.403 -0.594 -2.622) 2.718 1.515 ( -1.424 0.235 1.468) 2.058 1.515 ( 1.424 0.235 1.468) 2.058 1.545 ( -0.117 -0.245 0.112) 0.294 1.545 ( 0.117 -0.245 0.112) 0.294 1.602 ( -0.887 2.607 3.292) 4.292 1.602 ( 0.887 2.607 3.292) 4.292 1.626 ( -0.603 3.331 2.520) 4.220 1.626 ( 0.603 3.331 2.520) 4.220 1.693 ( -3.037 3.150 6.197) 7.587 1.693 ( 3.037 3.150 6.197) 7.587 1.724 ( -1.312 5.882 3.396) 6.917 1.724 ( 1.312 5.882 3.396) 6.917 1.818 ( -2.819 0.771 1.088) 3.119 1.818 ( 2.819 0.771 1.088) 3.119 1.847 ( -5.838 0.452 1.903) 6.157 1.847 ( 5.838 0.452 1.903) 6.157 1.897 ( -0.552 0.060 -0.631) 0.840 1.897 ( 0.552 0.060 -0.631) 0.840 1.939 ( -0.516 -0.450 -0.628) 0.929 1.939 ( 0.516 -0.450 -0.628) 0.929 2.021 ( -2.620 5.831 1.514) 6.570 2.021 ( 2.620 5.831 1.514) 6.570 2.068 ( -3.029 2.505 1.371) 4.163 2.068 ( 3.029 2.505 1.371) 4.163 2.099 ( -4.317 -0.515 1.478) 4.592 2.099 ( 4.317 -0.515 1.478) 4.592 2.201 ( -1.901 0.252 1.616) 2.508 2.201 ( 1.901 0.252 1.616) 2.508 2.261 ( -0.726 -0.099 0.732) 1.036 2.261 ( 0.726 -0.099 0.732) 1.036 2.373 ( -1.902 -3.270 0.133) 3.785 2.373 ( 1.902 -3.270 0.133) 3.785 2.388 ( -3.180 3.354 -2.004) 5.038 2.388 ( 3.180 3.354 -2.004) 5.038 2.419 ( -2.683 -1.622 -0.100) 3.137 2.419 ( 2.683 -1.622 -0.100) 3.137 2.531 ( -1.465 0.386 -1.437) 2.088 2.531 ( 1.465 0.386 -1.437) 2.088 2.548 ( -2.965 -2.999 2.338) 4.822 2.548 ( 2.965 -2.999 2.338) 4.822 2.603 ( -0.553 0.963 -1.220) 1.650 2.603 ( 0.553 0.963 -1.220) 1.650 2.612 ( -1.218 -4.148 -4.390) 6.162 2.612 ( 1.218 -4.148 -4.390) 6.162 2.664 ( -2.748 -1.798 -2.893) 4.377 2.664 ( 2.748 -1.798 -2.893) 4.377 2.733 ( -0.623 -2.057 -1.720) 2.753 2.733 ( 0.623 -2.057 -1.720) 2.753 3.107 ( -8.617 7.216 4.988) 12.297 3.107 ( 8.617 7.216 4.988) 12.297 3.247 ( -1.716 0.989 3.191) 3.756 3.247 ( 1.716 0.989 3.191) 3.756 3.314 ( -2.686 0.730 0.846) 2.909 3.314 ( 2.686 0.730 0.846) 2.909 3.325 ( -1.963 0.696 2.414) 3.189 3.325 ( 1.963 0.696 2.414) 3.189 3.377 ( -1.463 -0.384 1.371) 2.042 3.377 ( 1.463 -0.384 1.371) 2.042 3.415 ( -2.388 1.387 3.857) 4.743 3.415 ( 2.388 1.387 3.857) 4.743 3.429 ( -1.312 2.310 -2.225) 3.465 3.429 ( 1.312 2.310 -2.225) 3.465 3.535 ( -0.965 1.031 2.536) 2.902 3.535 ( 0.965 1.031 2.536) 2.902 3.590 ( -0.753 1.485 0.079) 1.667 3.590 ( 0.753 1.485 0.079) 1.667 3.634 ( -2.761 -1.081 0.008) 2.965 3.634 ( 2.761 -1.081 0.008) 2.965 3.681 ( -0.657 -2.253 -2.650) 3.540 3.681 ( 0.657 -2.253 -2.650) 3.540 3.736 ( -3.750 1.650 -2.224) 4.661 3.736 ( 3.750 1.650 -2.224) 4.661 3.764 ( -0.939 -0.341 0.620) 1.176 3.764 ( 0.939 -0.341 0.620) 1.176 3.859 ( -1.697 1.906 0.333) 2.573 3.859 ( 1.697 1.906 0.333) 2.573 3.894 ( -1.136 -0.422 -1.416) 1.864 3.894 ( 1.136 -0.422 -1.416) 1.864 3.927 ( -1.387 -0.974 -1.682) 2.388 3.927 ( 1.387 -0.974 -1.682) 2.388 3.973 ( -2.813 -3.442 -1.258) 4.620 3.973 ( 2.813 -3.442 -1.258) 4.620 4.031 ( -5.942 1.086 -6.111) 8.593 4.031 ( 5.942 1.086 -6.111) 8.593 4.085 ( -10.538 -9.666 -0.010) 14.300 4.085 ( 10.538 -9.666 -0.010) 14.300 4.543 ( -11.438 -12.061 -12.487) 20.789 4.543 ( 11.438 -12.061 -12.487) 20.789 4.647 ( -0.251 -0.052 0.522) 0.582 4.647 ( 0.251 -0.052 0.522) 0.582 4.682 ( -0.674 0.130 -0.855) 1.096 4.682 ( 0.674 0.130 -0.855) 1.096 4.721 ( -0.979 1.329 1.125) 1.998 4.721 ( 0.979 1.329 1.125) 1.998 4.749 ( -0.513 0.891 0.211) 1.050 4.749 ( 0.513 0.891 0.211) 1.050 4.825 ( -1.360 0.346 3.271) 3.559 4.825 ( 1.360 0.346 3.271) 3.559 4.911 ( -2.796 0.678 -0.112) 2.879 4.911 ( 2.796 0.678 -0.112) 2.879 4.935 ( -1.779 1.639 0.050) 2.419 4.935 ( 1.779 1.639 0.050) 2.419 4.960 ( -1.572 0.136 -0.347) 1.616 4.960 ( 1.572 0.136 -0.347) 1.616 5.051 ( -1.884 -1.244 0.107) 2.260 5.051 ( 1.884 -1.244 0.107) 2.260 5.134 ( -3.361 -2.801 -3.407) 5.545 5.134 ( 3.361 -2.801 -3.407) 5.545 5.241 ( -3.443 -0.030 0.639) 3.502 5.241 ( 3.443 -0.030 0.639) 3.502 5.305 ( -0.699 -0.232 -1.346) 1.534 5.305 ( 0.699 -0.232 -1.346) 1.534 5.342 ( -0.822 -1.401 -0.801) 1.811 5.342 ( 0.822 -1.401 -0.801) 1.811 5.374 ( -1.455 -1.493 -1.587) 2.620 5.374 ( 1.455 -1.493 -1.587) 2.620 5.643 ( -0.245 -0.478 -0.194) 0.572 5.643 ( 0.245 -0.478 -0.194) 0.572 5.664 ( -0.260 -0.838 -0.974) 1.311 5.664 ( 0.260 -0.838 -0.974) 1.311 5.705 ( -0.599 0.592 0.609) 1.039 5.705 ( 0.599 0.592 0.609) 1.039 5.722 ( -0.027 0.056 -0.074) 0.097 5.722 ( 0.027 0.056 -0.074) 0.097 6.141 ( -0.029 0.282 0.242) 0.373 6.141 ( 0.029 0.282 0.242) 0.373 6.145 ( -0.188 0.123 0.161) 0.277 6.145 ( 0.188 0.123 0.161) 0.277 6.236 ( -7.124 8.302 8.754) 14.011 6.236 ( 7.124 8.302 8.754) 14.011 6.513 ( -8.261 3.732 1.438) 9.178 6.513 ( 8.261 3.732 1.438) 9.178 6.578 ( -7.083 1.288 3.269) 7.907 6.578 ( 7.083 1.288 3.269) 7.907 6.898 ( -10.288 -4.961 -5.050) 12.488 6.898 ( 10.288 -4.961 -5.050) 12.488 9.280 ( -0.157 4.744 4.548) 6.573 9.280 ( 0.157 4.744 4.548) 6.573 9.396 ( -5.263 0.125 0.974) 5.354 9.396 ( 5.263 0.125 0.974) 5.354 9.500 ( -7.261 3.038 2.310) 8.203 9.500 ( 7.261 3.038 2.310) 8.203 9.552 ( -11.081 1.637 1.475) 11.298 9.552 ( 11.081 1.637 1.475) 11.298 9.708 ( -1.818 -3.737 -4.458) 6.095 9.708 ( 1.818 -3.737 -4.458) 6.095 9.872 ( -1.844 -7.600 -3.935) 8.755 9.872 ( 1.844 -7.600 -3.935) 8.755 9.971 ( -3.757 -3.256 -6.267) 8.000 9.971 ( 3.757 -3.256 -6.267) 8.000 10.115 ( -3.392 -6.502 -6.366) 9.711 10.115 ( 3.392 -6.502 -6.366) 9.711 10.540 ( -0.748 7.900 8.057) 11.309 10.540 ( 0.748 7.900 8.057) 11.309 10.666 ( -4.272 5.102 5.323) 8.521 10.666 ( 4.272 5.102 5.323) 8.521 10.742 ( -0.652 5.674 5.264) 7.768 10.742 ( 0.652 5.674 5.264) 7.768 10.836 ( -6.643 2.517 2.759) 7.621 10.836 ( 6.643 2.517 2.759) 7.621 11.003 ( -9.504 -1.225 -1.609) 9.717 11.003 ( 9.504 -1.225 -1.609) 9.717 11.055 ( -5.775 -3.248 -1.654) 6.830 11.055 ( 5.775 -3.248 -1.654) 6.830 11.089 ( -4.407 -0.816 -2.234) 5.007 11.089 ( 4.407 -0.816 -2.234) 5.007 11.190 ( -0.004 -4.020 -3.850) 5.566 11.190 ( 0.004 -4.020 -3.850) 5.566 14.257 ( -0.304 0.213 0.215) 0.429 14.257 ( 0.304 0.213 0.215) 0.429 14.269 ( -0.300 0.045 -0.059) 0.309 14.269 ( 0.300 0.045 -0.059) 0.309 14.270 ( -0.299 -0.059 0.046) 0.309 14.270 ( 0.299 -0.059 0.046) 0.309 14.281 ( -0.312 -0.234 -0.237) 0.456 14.281 ( 0.312 -0.234 -0.237) 0.456 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -2.632 -2.213 3.214) 4.707 0.918 ( 1.913 -2.019 3.214) 4.250 0.918 ( -1.913 2.019 3.214) 4.250 0.918 ( 2.632 2.213 3.214) 4.707 0.970 ( -1.568 -2.983 0.157) 3.373 0.970 ( 1.544 -2.980 0.157) 3.360 0.970 ( -1.544 2.980 0.157) 3.360 0.970 ( 1.568 2.983 0.157) 3.373 1.003 ( -1.174 -0.625 0.434) 1.399 1.003 ( -0.095 -0.222 0.434) 0.497 1.003 ( 0.095 0.222 0.434) 0.497 1.003 ( 1.174 0.625 0.434) 1.399 1.038 ( -2.654 -1.498 -1.066) 3.229 1.038 ( 0.543 -0.747 -1.066) 1.410 1.038 ( -0.543 0.747 -1.066) 1.410 1.038 ( 2.654 1.498 -1.066) 3.229 1.095 ( -1.087 -2.597 -2.702) 3.902 1.095 ( 1.087 -2.597 -2.702) 3.902 1.095 ( -1.087 2.597 -2.702) 3.902 1.095 ( 1.087 2.597 -2.702) 3.902 1.335 ( -0.766 -0.708 0.269) 1.077 1.335 ( 0.748 -0.703 0.269) 1.061 1.335 ( -0.748 0.703 0.269) 1.061 1.335 ( 0.766 0.708 0.269) 1.077 1.387 ( -0.411 -1.735 -0.035) 1.783 1.387 ( 0.400 -1.734 -0.035) 1.780 1.387 ( -0.400 1.734 -0.035) 1.780 1.387 ( 0.411 1.735 -0.035) 1.783 1.527 ( -1.457 -0.885 0.500) 1.776 1.527 ( -0.010 -0.502 0.500) 0.708 1.527 ( 0.010 0.502 0.500) 0.708 1.527 ( 1.457 0.885 0.500) 1.776 1.657 ( -1.065 -1.286 4.049) 4.379 1.657 ( 1.062 -1.285 4.049) 4.378 1.657 ( -1.062 1.285 4.049) 4.378 1.657 ( 1.065 1.286 4.049) 4.379 1.775 ( -2.796 -2.329 5.242) 6.381 1.775 ( 0.077 -1.863 5.242) 5.564 1.775 ( -0.077 1.863 5.242) 5.564 1.775 ( 2.796 2.329 5.242) 6.381 1.859 ( -2.553 -1.919 1.604) 3.573 1.859 ( -1.840 -1.702 1.604) 2.976 1.859 ( 1.840 1.702 1.604) 2.976 1.859 ( 2.553 1.919 1.604) 3.573 1.904 ( -2.153 -2.864 0.172) 3.587 1.904 ( 1.576 -2.768 0.172) 3.190 1.904 ( -1.576 2.768 0.172) 3.190 1.904 ( 2.153 2.864 0.172) 3.587 2.098 ( -2.050 -0.606 0.942) 2.336 2.098 ( -1.915 0.483 0.942) 2.188 2.098 ( 1.915 -0.483 0.942) 2.188 2.098 ( 2.050 0.606 0.942) 2.336 2.157 ( -4.462 -4.927 2.803) 7.214 2.157 ( 1.780 -4.482 2.803) 5.578 2.157 ( -1.780 4.482 2.803) 5.578 2.157 ( 4.462 4.927 2.803) 7.214 2.288 ( -2.090 -2.717 -3.066) 4.599 2.288 ( 0.477 -2.519 -3.066) 3.997 2.288 ( -0.477 2.519 -3.066) 3.997 2.288 ( 2.090 2.717 -3.066) 4.599 2.420 ( -1.138 -3.560 0.883) 3.840 2.420 ( 1.092 -3.556 0.883) 3.824 2.420 ( -1.092 3.556 0.883) 3.824 2.420 ( 1.138 3.560 0.883) 3.840 2.509 ( -2.457 -4.093 -2.578) 5.426 2.509 ( 1.674 -3.993 -2.578) 5.039 2.509 ( -1.674 3.993 -2.578) 5.039 2.509 ( 2.457 4.093 -2.578) 5.426 2.606 ( -0.548 -2.461 -0.385) 2.551 2.606 ( 0.217 -2.448 -0.385) 2.488 2.606 ( -0.217 2.448 -0.385) 2.488 2.606 ( 0.548 2.461 -0.385) 2.551 2.661 ( -4.040 -2.359 -3.532) 5.863 2.661 ( -0.386 -1.234 -3.532) 3.762 2.661 ( 0.386 1.234 -3.532) 3.762 2.661 ( 4.040 2.359 -3.532) 5.863 3.243 ( -4.013 -2.860 3.847) 6.252 3.243 ( -2.854 -2.489 3.847) 5.398 3.243 ( 2.854 2.489 3.847) 5.398 3.243 ( 4.013 2.860 3.847) 6.252 3.338 ( -0.592 -0.908 1.845) 2.139 3.338 ( 0.318 -0.873 1.845) 2.065 3.338 ( -0.318 0.873 1.845) 2.065 3.338 ( 0.592 0.908 1.845) 2.139 3.382 ( -0.776 -2.739 2.902) 4.066 3.382 ( 0.767 -2.739 2.902) 4.064 3.382 ( -0.767 2.739 2.902) 4.064 3.382 ( 0.776 2.739 2.902) 4.066 3.562 ( -5.359 -6.399 3.939) 9.229 3.562 ( 4.004 -6.146 3.939) 8.326 3.562 ( -4.004 6.146 3.939) 8.326 3.562 ( 5.359 6.399 3.939) 9.229 3.606 ( -1.511 -2.985 -0.796) 3.439 3.606 ( 0.692 -2.908 -0.796) 3.094 3.606 ( -0.692 2.908 -0.796) 3.094 3.606 ( 1.511 2.985 -0.796) 3.439 3.644 ( -3.413 -4.217 -0.427) 5.442 3.644 ( 3.348 -4.204 -0.427) 5.391 3.644 ( -3.348 4.204 -0.427) 5.391 3.644 ( 3.413 4.217 -0.427) 5.442 3.799 ( -2.963 -3.418 -0.920) 4.616 3.799 ( 2.961 -3.418 -0.920) 4.615 3.799 ( -2.961 3.418 -0.920) 4.615 3.799 ( 2.963 3.418 -0.920) 4.616 3.900 ( -0.809 -0.686 1.057) 1.497 3.900 ( 0.068 -0.555 1.057) 1.195 3.900 ( -0.068 0.555 1.057) 1.195 3.900 ( 0.809 0.686 1.057) 1.497 3.944 ( -1.228 -2.457 -0.773) 2.854 3.944 ( 0.686 -2.404 -0.773) 2.616 3.944 ( -0.686 2.404 -0.773) 2.616 3.944 ( 1.228 2.457 -0.773) 2.854 4.246 ( -12.592 -13.756 -14.836) 23.830 4.246 ( 12.489 -13.732 -14.836) 23.762 4.246 ( -12.489 13.732 -14.836) 23.762 4.246 ( 12.592 13.756 -14.836) 23.830 4.665 ( -0.476 -1.278 -0.527) 1.462 4.665 ( -0.042 -1.255 -0.527) 1.362 4.665 ( 0.042 1.255 -0.527) 1.362 4.665 ( 0.476 1.278 -0.527) 1.462 4.744 ( -0.736 -0.782 0.380) 1.139 4.744 ( 0.328 -0.709 0.380) 0.869 4.744 ( -0.328 0.709 0.380) 0.869 4.744 ( 0.736 0.782 0.380) 1.139 4.882 ( -2.081 -3.193 3.950) 5.489 4.882 ( 2.018 -3.182 3.950) 5.459 4.882 ( -2.018 3.182 3.950) 5.459 4.882 ( 2.081 3.193 3.950) 5.489 4.962 ( -0.935 -0.847 0.115) 1.267 4.962 ( 0.299 -0.722 0.115) 0.790 4.962 ( -0.299 0.722 0.115) 0.790 4.962 ( 0.935 0.847 0.115) 1.267 5.067 ( -1.954 -2.999 -2.801) 4.545 5.067 ( 1.795 -2.974 -2.801) 4.462 5.067 ( -1.795 2.974 -2.801) 4.462 5.067 ( 1.954 2.999 -2.801) 4.545 5.265 ( -1.746 -2.252 -0.273) 2.862 5.265 ( 1.477 -2.203 -0.273) 2.667 5.265 ( -1.477 2.203 -0.273) 2.667 5.265 ( 1.746 2.252 -0.273) 2.862 5.344 ( -0.906 -1.073 -1.583) 2.116 5.344 ( 0.767 -1.046 -1.583) 2.046 5.344 ( -0.767 1.046 -1.583) 2.046 5.344 ( 0.906 1.073 -1.583) 2.116 5.646 ( -0.328 -0.625 -0.680) 0.980 5.646 ( -0.060 -0.604 -0.680) 0.912 5.646 ( 0.060 0.604 -0.680) 0.912 5.646 ( 0.328 0.625 -0.680) 0.980 5.717 ( -0.392 -0.447 0.531) 0.797 5.717 ( 0.375 -0.443 0.531) 0.787 5.717 ( -0.375 0.443 0.531) 0.787 5.717 ( 0.392 0.447 0.531) 0.797 6.145 ( -0.138 -0.123 0.177) 0.256 6.145 ( 0.137 -0.123 0.177) 0.255 6.145 ( -0.137 0.123 0.177) 0.255 6.145 ( 0.138 0.123 0.177) 0.256 6.417 ( -7.352 -7.806 8.534) 13.704 6.417 ( 6.818 -7.684 8.534) 13.355 6.417 ( -6.818 7.684 8.534) 13.355 6.417 ( 7.352 7.806 8.534) 13.704 6.748 ( -8.764 -8.960 -4.549) 13.333 6.748 ( 8.597 -8.919 -4.549) 13.197 6.748 ( -8.597 8.919 -4.549) 13.197 6.748 ( 8.764 8.960 -4.549) 13.333 9.371 ( -2.717 -2.758 4.024) 5.584 9.371 ( 0.536 -2.415 4.024) 4.724 9.371 ( -0.536 2.415 4.024) 4.724 9.371 ( 2.717 2.758 4.024) 5.584 9.589 ( -2.045 -3.294 -2.139) 4.428 9.589 ( -0.482 -3.141 -2.139) 3.830 9.589 ( 0.482 3.141 -2.139) 3.830 9.589 ( 2.045 3.294 -2.139) 4.428 9.672 ( -7.552 -6.828 2.188) 10.413 9.672 ( 3.923 -6.018 2.188) 7.509 9.672 ( -3.923 6.018 2.188) 7.509 9.672 ( 7.552 6.828 2.188) 10.413 9.997 ( -3.938 -3.698 -9.970) 11.340 9.997 ( 1.467 -3.215 -9.970) 10.578 9.997 ( -1.467 3.215 -9.970) 10.578 9.997 ( 3.938 3.698 -9.970) 11.340 10.660 ( -2.441 -2.796 10.633) 11.262 10.660 ( 0.115 -2.516 10.633) 10.927 10.660 ( -0.115 2.516 10.633) 10.927 10.660 ( 2.441 2.796 10.633) 11.262 10.925 ( -6.550 -6.810 -0.157) 9.450 10.925 ( 6.355 -6.764 -0.157) 9.283 10.925 ( -6.355 6.764 -0.157) 9.283 10.925 ( 6.550 6.810 -0.157) 9.450 10.937 ( -5.373 -5.537 0.127) 7.716 10.937 ( 3.849 -5.210 0.127) 6.478 10.937 ( -3.849 5.210 0.127) 6.478 10.937 ( 5.373 5.537 0.127) 7.716 11.108 ( -2.642 -2.451 -4.532) 5.790 11.108 ( 1.201 -2.151 -4.532) 5.158 11.108 ( -1.201 2.151 -4.532) 5.158 11.108 ( 2.642 2.451 -4.532) 5.790 14.263 ( -0.313 -0.317 0.216) 0.495 14.263 ( 0.312 -0.316 0.216) 0.494 14.263 ( -0.312 0.316 0.216) 0.494 14.263 ( 0.313 0.317 0.216) 0.495 14.275 ( -0.319 -0.323 -0.234) 0.510 14.275 ( 0.318 -0.323 -0.234) 0.510 14.275 ( -0.318 0.323 -0.234) 0.510 14.275 ( 0.319 0.323 -0.234) 0.510 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 0.000 0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 0.976 ( 0.000 0.000 0.000) 0.000 0.976 ( 0.000 0.000 0.000) 0.000 0.976 ( 0.000 0.000 0.000) 0.000 0.976 ( 0.000 0.000 0.000) 0.000 1.022 ( -0.000 -0.000 -0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.033 ( -0.000 -0.000 -0.000) 0.000 1.033 ( -0.000 -0.000 -0.000) 0.000 1.033 ( -0.000 -0.000 -0.000) 0.000 1.033 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.873 ( -0.000 -0.000 -0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 2.116 ( -0.000 -0.000 -0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.518 ( -0.000 -0.000 -0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.923 ( -0.000 -0.000 -0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.933 ( -0.000 -0.000 -0.000) 0.000 3.933 ( -0.000 -0.000 -0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 3.968 ( -0.000 -0.000 -0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 4.658 ( 0.000 0.000 0.000) 0.000 4.658 ( 0.000 0.000 0.000) 0.000 4.658 ( 0.000 0.000 0.000) 0.000 4.658 ( 0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 4.962 ( 0.000 0.000 0.000) 0.000 4.962 ( 0.000 0.000 0.000) 0.000 4.962 ( 0.000 0.000 0.000) 0.000 4.962 ( 0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 5.003 ( -0.000 -0.000 -0.000) 0.000 5.003 ( 0.000 0.000 0.000) 0.000 5.003 ( 0.000 0.000 0.000) 0.000 5.003 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.321 ( 0.000 0.000 0.000) 0.000 5.321 ( 0.000 0.000 0.000) 0.000 5.321 ( 0.000 0.000 0.000) 0.000 5.321 ( 0.000 0.000 0.000) 0.000 5.637 ( 0.000 0.000 0.000) 0.000 5.637 ( 0.000 0.000 0.000) 0.000 5.637 ( 0.000 0.000 0.000) 0.000 5.637 ( 0.000 0.000 0.000) 0.000 5.724 ( 0.000 0.000 0.000) 0.000 5.724 ( 0.000 0.000 0.000) 0.000 5.724 ( 0.000 0.000 0.000) 0.000 5.724 ( 0.000 0.000 0.000) 0.000 6.148 ( 0.000 0.000 0.000) 0.000 6.148 ( 0.000 0.000 0.000) 0.000 6.148 ( 0.000 0.000 0.000) 0.000 6.148 ( 0.000 0.000 0.000) 0.000 6.596 ( -0.000 -0.000 -0.000) 0.000 6.596 ( 0.000 0.000 0.000) 0.000 6.596 ( 0.000 0.000 0.000) 0.000 6.596 ( 0.000 0.000 0.000) 0.000 6.621 ( -0.000 -0.000 -0.000) 0.000 6.621 ( -0.000 -0.000 -0.000) 0.000 6.621 ( 0.000 0.000 0.000) 0.000 6.621 ( 0.000 0.000 0.000) 0.000 9.439 ( 0.000 0.000 0.000) 0.000 9.439 ( 0.000 0.000 0.000) 0.000 9.439 ( 0.000 0.000 0.000) 0.000 9.439 ( 0.000 0.000 0.000) 0.000 9.551 ( 0.000 0.000 0.000) 0.000 9.551 ( 0.000 0.000 0.000) 0.000 9.551 ( 0.000 0.000 0.000) 0.000 9.551 ( 0.000 0.000 0.000) 0.000 9.724 ( -0.000 -0.000 -0.000) 0.000 9.724 ( -0.000 -0.000 -0.000) 0.000 9.724 ( 0.000 0.000 0.000) 0.000 9.724 ( 0.000 0.000 0.000) 0.000 9.848 ( -0.000 -0.000 -0.000) 0.000 9.848 ( 0.000 0.000 0.000) 0.000 9.848 ( 0.000 0.000 0.000) 0.000 9.848 ( 0.000 0.000 0.000) 0.000 10.821 ( -0.000 -0.000 -0.000) 0.000 10.821 ( 0.000 0.000 0.000) 0.000 10.821 ( 0.000 0.000 0.000) 0.000 10.821 ( 0.000 0.000 0.000) 0.000 10.914 ( 0.000 0.000 0.000) 0.000 10.914 ( 0.000 0.000 0.000) 0.000 10.914 ( 0.000 0.000 0.000) 0.000 10.914 ( 0.000 0.000 0.000) 0.000 10.943 ( -0.000 -0.000 -0.000) 0.000 10.943 ( -0.000 -0.000 -0.000) 0.000 10.943 ( 0.000 0.000 0.000) 0.000 10.943 ( 0.000 0.000 0.000) 0.000 11.022 ( 0.000 0.000 0.000) 0.000 11.022 ( 0.000 0.000 0.000) 0.000 11.022 ( 0.000 0.000 0.000) 0.000 11.022 ( 0.000 0.000 0.000) 0.000 14.269 ( 0.000 0.000 0.000) 0.000 14.269 ( 0.000 0.000 0.000) 0.000 14.269 ( 0.000 0.000 0.000) 0.000 14.269 ( 0.000 0.000 0.000) 0.000 14.269 ( -0.000 -0.000 -0.000) 0.000 14.269 ( -0.000 -0.000 -0.000) 0.000 14.269 ( -0.000 -0.000 -0.000) 0.000 14.269 ( -0.000 -0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13056 10.0 41.656 41.656 41.656 0.000 0.000 0.000 3/13056 20.0 8.435 8.435 8.435 0.000 0.000 0.000 3/13056 30.0 4.131 4.131 4.131 0.000 0.000 0.000 3/13056 40.0 2.681 2.681 2.681 0.000 0.000 0.000 3/13056 50.0 1.987 1.987 1.987 0.000 0.000 0.000 3/13056 60.0 1.591 1.591 1.591 0.000 0.000 0.000 3/13056 70.0 1.339 1.339 1.339 0.000 0.000 0.000 3/13056 80.0 1.165 1.165 1.165 0.000 0.000 0.000 3/13056 90.0 1.038 1.038 1.038 0.000 0.000 0.000 3/13056 100.0 0.940 0.940 0.940 0.000 0.000 0.000 3/13056 110.0 0.863 0.863 0.863 0.000 0.000 0.000 3/13056 120.0 0.799 0.799 0.799 0.000 0.000 0.000 3/13056 130.0 0.746 0.746 0.746 0.000 0.000 0.000 3/13056 140.0 0.700 0.700 0.700 0.000 0.000 0.000 3/13056 150.0 0.660 0.660 0.660 0.000 0.000 0.000 3/13056 160.0 0.624 0.624 0.624 0.000 0.000 0.000 3/13056 170.0 0.593 0.593 0.593 0.000 0.000 0.000 3/13056 180.0 0.564 0.564 0.564 0.000 0.000 0.000 3/13056 190.0 0.538 0.538 0.538 0.000 0.000 0.000 3/13056 200.0 0.515 0.515 0.515 0.000 0.000 0.000 3/13056 210.0 0.493 0.493 0.493 0.000 0.000 0.000 3/13056 220.0 0.473 0.473 0.473 0.000 0.000 0.000 3/13056 230.0 0.455 0.455 0.455 0.000 0.000 0.000 3/13056 240.0 0.438 0.438 0.438 0.000 0.000 0.000 3/13056 250.0 0.422 0.422 0.422 0.000 0.000 0.000 3/13056 260.0 0.407 0.407 0.407 0.000 0.000 0.000 3/13056 270.0 0.394 0.394 0.394 0.000 0.000 0.000 3/13056 280.0 0.381 0.381 0.381 0.000 0.000 0.000 3/13056 290.0 0.369 0.369 0.369 0.000 0.000 0.000 3/13056 300.0 0.357 0.357 0.357 0.000 0.000 0.000 3/13056 310.0 0.347 0.347 0.347 0.000 0.000 0.000 3/13056 320.0 0.337 0.337 0.337 0.000 0.000 0.000 3/13056 330.0 0.327 0.327 0.327 0.000 0.000 0.000 3/13056 340.0 0.318 0.318 0.318 0.000 0.000 0.000 3/13056 350.0 0.309 0.309 0.309 0.000 0.000 0.000 3/13056 360.0 0.301 0.301 0.301 0.000 0.000 0.000 3/13056 370.0 0.294 0.294 0.294 0.000 0.000 0.000 3/13056 380.0 0.286 0.286 0.286 0.000 0.000 0.000 3/13056 390.0 0.279 0.279 0.279 0.000 0.000 0.000 3/13056 400.0 0.273 0.273 0.273 0.000 0.000 0.000 3/13056 410.0 0.266 0.266 0.266 0.000 0.000 0.000 3/13056 420.0 0.260 0.260 0.260 0.000 0.000 0.000 3/13056 430.0 0.255 0.255 0.255 0.000 0.000 0.000 3/13056 440.0 0.249 0.249 0.249 0.000 0.000 0.000 3/13056 450.0 0.244 0.244 0.244 0.000 0.000 0.000 3/13056 460.0 0.239 0.239 0.239 0.000 0.000 0.000 3/13056 470.0 0.234 0.234 0.234 0.000 0.000 0.000 3/13056 480.0 0.229 0.229 0.229 0.000 0.000 0.000 3/13056 490.0 0.224 0.224 0.224 0.000 0.000 0.000 3/13056 500.0 0.220 0.220 0.220 0.000 0.000 0.000 3/13056 510.0 0.216 0.216 0.216 0.000 0.000 0.000 3/13056 520.0 0.212 0.212 0.212 0.000 0.000 0.000 3/13056 530.0 0.208 0.208 0.208 0.000 0.000 0.000 3/13056 540.0 0.204 0.204 0.204 0.000 0.000 0.000 3/13056 550.0 0.201 0.201 0.201 0.000 0.000 0.000 3/13056 560.0 0.197 0.197 0.197 0.000 0.000 0.000 3/13056 570.0 0.194 0.194 0.194 0.000 0.000 0.000 3/13056 580.0 0.191 0.191 0.191 0.000 0.000 0.000 3/13056 590.0 0.187 0.187 0.187 0.000 0.000 0.000 3/13056 600.0 0.184 0.184 0.184 0.000 0.000 0.000 3/13056 610.0 0.181 0.181 0.181 0.000 0.000 0.000 3/13056 620.0 0.179 0.179 0.179 0.000 0.000 0.000 3/13056 630.0 0.176 0.176 0.176 0.000 0.000 0.000 3/13056 640.0 0.173 0.173 0.173 0.000 0.000 0.000 3/13056 650.0 0.170 0.170 0.170 0.000 0.000 0.000 3/13056 660.0 0.168 0.168 0.168 0.000 0.000 0.000 3/13056 670.0 0.165 0.165 0.165 0.000 0.000 0.000 3/13056 680.0 0.163 0.163 0.163 0.000 0.000 0.000 3/13056 690.0 0.161 0.161 0.161 0.000 0.000 0.000 3/13056 700.0 0.159 0.159 0.159 0.000 0.000 0.000 3/13056 710.0 0.156 0.156 0.156 0.000 0.000 0.000 3/13056 720.0 0.154 0.154 0.154 0.000 0.000 0.000 3/13056 730.0 0.152 0.152 0.152 0.000 0.000 0.000 3/13056 740.0 0.150 0.150 0.150 0.000 0.000 0.000 3/13056 750.0 0.148 0.148 0.148 0.000 0.000 0.000 3/13056 760.0 0.146 0.146 0.146 0.000 0.000 0.000 3/13056 770.0 0.144 0.144 0.144 0.000 0.000 0.000 3/13056 780.0 0.143 0.143 0.143 0.000 0.000 0.000 3/13056 790.0 0.141 0.141 0.141 0.000 0.000 0.000 3/13056 800.0 0.139 0.139 0.139 0.000 0.000 0.000 3/13056 810.0 0.137 0.137 0.137 0.000 0.000 0.000 3/13056 820.0 0.136 0.136 0.136 0.000 0.000 0.000 3/13056 830.0 0.134 0.134 0.134 0.000 0.000 0.000 3/13056 840.0 0.132 0.132 0.132 0.000 0.000 0.000 3/13056 850.0 0.131 0.131 0.131 0.000 0.000 0.000 3/13056 860.0 0.129 0.129 0.129 0.000 0.000 0.000 3/13056 870.0 0.128 0.128 0.128 0.000 0.000 0.000 3/13056 880.0 0.127 0.127 0.127 0.000 0.000 0.000 3/13056 890.0 0.125 0.125 0.125 0.000 0.000 0.000 3/13056 900.0 0.124 0.124 0.124 0.000 0.000 0.000 3/13056 910.0 0.122 0.122 0.122 0.000 0.000 0.000 3/13056 920.0 0.121 0.121 0.121 0.000 0.000 0.000 3/13056 930.0 0.120 0.120 0.120 0.000 0.000 0.000 3/13056 940.0 0.119 0.119 0.119 0.000 0.000 0.000 3/13056 950.0 0.117 0.117 0.117 0.000 0.000 0.000 3/13056 960.0 0.116 0.116 0.116 0.000 0.000 0.000 3/13056 970.0 0.115 0.115 0.115 0.000 0.000 0.000 3/13056 980.0 0.114 0.114 0.114 0.000 0.000 0.000 3/13056 990.0 0.113 0.113 0.113 0.000 0.000 0.000 3/13056 1000.0 0.111 0.111 0.111 0.000 0.000 0.000 3/13056 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:33:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|