----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:25:33]------------------------- Compiled with OpenMP support (max 48 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: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.409449860000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.409449860000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.409449860000004 Atomic positions (fractional): *1 P 0.64712338470218 0.89266024650608 0.61786328083136 30.974 2 P 0.64712338470218 0.10733975349392 0.38213671916864 30.974 3 P 0.89266024650608 0.61786328083136 0.64712338470218 30.974 4 P 0.10733975349392 0.61786328083136 0.35287661529782 30.974 5 P 0.61786328083136 0.64712338470218 0.89266024650608 30.974 6 P 0.38213671916864 0.35287661529782 0.89266024650608 30.974 7 P 0.85287661529782 0.88213671916864 0.39266024650608 30.974 8 P 0.85287661529782 0.11786328083137 0.60733975349392 30.974 9 P 0.14712338470218 0.88213671916864 0.60733975349392 30.974 10 P 0.11786328083137 0.60733975349392 0.85287661529782 30.974 11 P 0.60733975349392 0.14712338470218 0.88213671916864 30.974 12 P 0.60733975349392 0.85287661529782 0.11786328083137 30.974 13 P 0.88213671916864 0.39266024650608 0.85287661529782 30.974 14 P 0.39266024650608 0.85287661529782 0.88213671916864 30.974 15 P 0.88213671916864 0.60733975349392 0.14712338470218 30.974 16 P 0.11786328083137 0.39266024650608 0.14712338470218 30.974 17 P 0.39266024650608 0.14712338470218 0.11786328083137 30.974 18 P 0.38213671916864 0.64712338470218 0.10733975349392 30.974 19 P 0.61786328083136 0.35287661529782 0.10733975349392 30.974 20 P 0.89266024650608 0.38213671916864 0.35287661529782 30.974 21 P 0.10733975349392 0.38213671916864 0.64712338470218 30.974 22 P 0.35287661529782 0.10733975349392 0.61786328083136 30.974 23 P 0.35287661529782 0.89266024650608 0.38213671916864 30.974 24 P 0.14712338470218 0.11786328083137 0.39266024650608 30.974 *25 P 0.89091193193918 0.89091193193918 0.89091193193918 30.974 26 P 0.60908806806082 0.39091193193918 0.60908806806082 30.974 27 P 0.39091193193918 0.60908806806082 0.60908806806082 30.974 28 P 0.60908806806082 0.60908806806082 0.39091193193918 30.974 29 P 0.89091193193918 0.10908806806082 0.10908806806082 30.974 30 P 0.10908806806082 0.10908806806082 0.89091193193918 30.974 31 P 0.10908806806082 0.89091193193918 0.10908806806082 30.974 32 P 0.39091193193918 0.39091193193918 0.39091193193918 30.974 *33 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 34 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 35 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 36 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 37 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 *39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 *41 Sr 0.90381641693228 0.86738125955892 0.64466778168371 87.620 42 Sr 0.90381641693228 0.13261874044108 0.35533221831629 87.620 43 Sr 0.86738125955892 0.64466778168371 0.90381641693228 87.620 44 Sr 0.13261874044108 0.64466778168371 0.09618358306772 87.620 45 Sr 0.64466778168371 0.90381641693228 0.86738125955892 87.620 46 Sr 0.35533221831629 0.09618358306772 0.86738125955892 87.620 47 Sr 0.59618358306772 0.85533221831629 0.36738125955892 87.620 48 Sr 0.59618358306772 0.14466778168371 0.63261874044108 87.620 49 Sr 0.40381641693228 0.85533221831629 0.63261874044108 87.620 50 Sr 0.14466778168371 0.63261874044108 0.59618358306772 87.620 51 Sr 0.63261874044108 0.40381641693228 0.85533221831629 87.620 52 Sr 0.63261874044108 0.59618358306772 0.14466778168371 87.620 53 Sr 0.85533221831629 0.36738125955892 0.59618358306772 87.620 54 Sr 0.36738125955892 0.59618358306772 0.85533221831629 87.620 55 Sr 0.85533221831629 0.63261874044108 0.40381641693228 87.620 56 Sr 0.14466778168371 0.36738125955892 0.40381641693228 87.620 57 Sr 0.36738125955892 0.40381641693228 0.14466778168371 87.620 58 Sr 0.35533221831629 0.90381641693228 0.13261874044108 87.620 59 Sr 0.64466778168371 0.09618358306772 0.13261874044108 87.620 60 Sr 0.86738125955892 0.35533221831629 0.09618358306772 87.620 61 Sr 0.13261874044108 0.35533221831629 0.90381641693228 87.620 62 Sr 0.09618358306772 0.13261874044108 0.64466778168371 87.620 63 Sr 0.09618358306772 0.86738125955892 0.35533221831629 87.620 64 Sr 0.40381641693228 0.14466778168371 0.36738125955892 87.620 *65 Sr 0.14491756990481 0.14491756990481 0.14491756990481 87.620 66 Sr 0.35508243009520 0.64491756990480 0.35508243009520 87.620 67 Sr 0.64491756990480 0.35508243009520 0.35508243009520 87.620 68 Sr 0.35508243009520 0.35508243009520 0.64491756990480 87.620 69 Sr 0.14491756990481 0.85508243009520 0.85508243009520 87.620 70 Sr 0.85508243009520 0.85508243009520 0.14491756990481 87.620 71 Sr 0.85508243009520 0.14491756990481 0.85508243009520 87.620 72 Sr 0.64491756990480 0.64491756990480 0.64491756990480 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.409449860000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.409449860000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.409449860000004 Atomic positions (fractional): *1 P 0.64712338470218 0.89266024650608 0.61786328083136 30.974 > 1 2 P 0.64712338470218 0.10733975349392 0.38213671916864 30.974 > 2 3 P 0.89266024650608 0.61786328083136 0.64712338470218 30.974 > 3 4 P 0.10733975349392 0.61786328083136 0.35287661529782 30.974 > 4 5 P 0.61786328083136 0.64712338470218 0.89266024650608 30.974 > 5 6 P 0.38213671916864 0.35287661529782 0.89266024650608 30.974 > 6 7 P 0.85287661529782 0.88213671916864 0.39266024650608 30.974 > 7 8 P 0.85287661529782 0.11786328083137 0.60733975349392 30.974 > 8 9 P 0.14712338470218 0.88213671916864 0.60733975349392 30.974 > 9 10 P 0.11786328083137 0.60733975349392 0.85287661529782 30.974 > 10 11 P 0.60733975349392 0.14712338470218 0.88213671916864 30.974 > 11 12 P 0.60733975349392 0.85287661529782 0.11786328083137 30.974 > 12 13 P 0.88213671916864 0.39266024650608 0.85287661529782 30.974 > 13 14 P 0.39266024650608 0.85287661529782 0.88213671916864 30.974 > 14 15 P 0.88213671916864 0.60733975349392 0.14712338470218 30.974 > 15 16 P 0.11786328083137 0.39266024650608 0.14712338470218 30.974 > 16 17 P 0.39266024650608 0.14712338470218 0.11786328083137 30.974 > 17 18 P 0.38213671916864 0.64712338470218 0.10733975349392 30.974 > 18 19 P 0.61786328083136 0.35287661529782 0.10733975349392 30.974 > 19 20 P 0.89266024650608 0.38213671916864 0.35287661529782 30.974 > 20 21 P 0.10733975349392 0.38213671916864 0.64712338470218 30.974 > 21 22 P 0.35287661529782 0.10733975349392 0.61786328083136 30.974 > 22 23 P 0.35287661529782 0.89266024650608 0.38213671916864 30.974 > 23 24 P 0.14712338470218 0.11786328083137 0.39266024650608 30.974 > 24 *25 P 0.89091193193918 0.89091193193918 0.89091193193918 30.974 > 25 26 P 0.60908806806082 0.39091193193918 0.60908806806082 30.974 > 26 27 P 0.39091193193918 0.60908806806082 0.60908806806082 30.974 > 27 28 P 0.60908806806082 0.60908806806082 0.39091193193918 30.974 > 28 29 P 0.89091193193918 0.10908806806082 0.10908806806082 30.974 > 29 30 P 0.10908806806082 0.10908806806082 0.89091193193918 30.974 > 30 31 P 0.10908806806082 0.89091193193918 0.10908806806082 30.974 > 31 32 P 0.39091193193918 0.39091193193918 0.39091193193918 30.974 > 32 *33 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 33 34 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 34 35 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 35 36 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 36 37 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 37 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 38 *39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 39 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 40 *41 Sr 0.90381641693228 0.86738125955892 0.64466778168371 87.620 > 41 42 Sr 0.90381641693228 0.13261874044108 0.35533221831629 87.620 > 42 43 Sr 0.86738125955892 0.64466778168371 0.90381641693228 87.620 > 43 44 Sr 0.13261874044108 0.64466778168371 0.09618358306772 87.620 > 44 45 Sr 0.64466778168371 0.90381641693228 0.86738125955892 87.620 > 45 46 Sr 0.35533221831629 0.09618358306772 0.86738125955892 87.620 > 46 47 Sr 0.59618358306772 0.85533221831629 0.36738125955892 87.620 > 47 48 Sr 0.59618358306772 0.14466778168371 0.63261874044108 87.620 > 48 49 Sr 0.40381641693228 0.85533221831629 0.63261874044108 87.620 > 49 50 Sr 0.14466778168371 0.63261874044108 0.59618358306772 87.620 > 50 51 Sr 0.63261874044108 0.40381641693228 0.85533221831629 87.620 > 51 52 Sr 0.63261874044108 0.59618358306772 0.14466778168371 87.620 > 52 53 Sr 0.85533221831629 0.36738125955892 0.59618358306772 87.620 > 53 54 Sr 0.36738125955892 0.59618358306772 0.85533221831629 87.620 > 54 55 Sr 0.85533221831629 0.63261874044108 0.40381641693228 87.620 > 55 56 Sr 0.14466778168371 0.36738125955892 0.40381641693228 87.620 > 56 57 Sr 0.36738125955892 0.40381641693228 0.14466778168371 87.620 > 57 58 Sr 0.35533221831629 0.90381641693228 0.13261874044108 87.620 > 58 59 Sr 0.64466778168371 0.09618358306772 0.13261874044108 87.620 > 59 60 Sr 0.86738125955892 0.35533221831629 0.09618358306772 87.620 > 60 61 Sr 0.13261874044108 0.35533221831629 0.90381641693228 87.620 > 61 62 Sr 0.09618358306772 0.13261874044108 0.64466778168371 87.620 > 62 63 Sr 0.09618358306772 0.86738125955892 0.35533221831629 87.620 > 63 64 Sr 0.40381641693228 0.14466778168371 0.36738125955892 87.620 > 64 *65 Sr 0.14491756990481 0.14491756990481 0.14491756990481 87.620 > 65 66 Sr 0.35508243009520 0.64491756990480 0.35508243009520 87.620 > 66 67 Sr 0.64491756990480 0.35508243009520 0.35508243009520 87.620 > 67 68 Sr 0.35508243009520 0.35508243009520 0.64491756990480 87.620 > 68 69 Sr 0.14491756990481 0.85508243009520 0.85508243009520 87.620 > 69 70 Sr 0.85508243009520 0.85508243009520 0.14491756990481 87.620 > 70 71 Sr 0.85508243009520 0.14491756990481 0.85508243009520 87.620 > 71 72 Sr 0.64491756990480 0.64491756990480 0.64491756990480 87.620 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.409449860000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.409449860000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.409449860000004 Atomic positions (fractional): *1 P 0.64712338470218 0.89266024650608 0.61786328083136 30.974 > 1 2 P 0.64712338470218 0.10733975349392 0.38213671916864 30.974 > 2 3 P 0.89266024650608 0.61786328083136 0.64712338470218 30.974 > 3 4 P 0.10733975349392 0.61786328083136 0.35287661529782 30.974 > 4 5 P 0.61786328083136 0.64712338470218 0.89266024650608 30.974 > 5 6 P 0.38213671916864 0.35287661529782 0.89266024650608 30.974 > 6 7 P 0.85287661529782 0.88213671916864 0.39266024650608 30.974 > 7 8 P 0.85287661529782 0.11786328083137 0.60733975349392 30.974 > 8 9 P 0.14712338470218 0.88213671916864 0.60733975349392 30.974 > 9 10 P 0.11786328083137 0.60733975349392 0.85287661529782 30.974 > 10 11 P 0.60733975349392 0.14712338470218 0.88213671916864 30.974 > 11 12 P 0.60733975349392 0.85287661529782 0.11786328083137 30.974 > 12 13 P 0.88213671916864 0.39266024650608 0.85287661529782 30.974 > 13 14 P 0.39266024650608 0.85287661529782 0.88213671916864 30.974 > 14 15 P 0.88213671916864 0.60733975349392 0.14712338470218 30.974 > 15 16 P 0.11786328083137 0.39266024650608 0.14712338470218 30.974 > 16 17 P 0.39266024650608 0.14712338470218 0.11786328083137 30.974 > 17 18 P 0.38213671916864 0.64712338470218 0.10733975349392 30.974 > 18 19 P 0.61786328083136 0.35287661529782 0.10733975349392 30.974 > 19 20 P 0.89266024650608 0.38213671916864 0.35287661529782 30.974 > 20 21 P 0.10733975349392 0.38213671916864 0.64712338470218 30.974 > 21 22 P 0.35287661529782 0.10733975349392 0.61786328083136 30.974 > 22 23 P 0.35287661529782 0.89266024650608 0.38213671916864 30.974 > 23 24 P 0.14712338470218 0.11786328083137 0.39266024650608 30.974 > 24 *25 P 0.89091193193918 0.89091193193918 0.89091193193918 30.974 > 25 26 P 0.60908806806082 0.39091193193918 0.60908806806082 30.974 > 26 27 P 0.39091193193918 0.60908806806082 0.60908806806082 30.974 > 27 28 P 0.60908806806082 0.60908806806082 0.39091193193918 30.974 > 28 29 P 0.89091193193918 0.10908806806082 0.10908806806082 30.974 > 29 30 P 0.10908806806082 0.10908806806082 0.89091193193918 30.974 > 30 31 P 0.10908806806082 0.89091193193918 0.10908806806082 30.974 > 31 32 P 0.39091193193918 0.39091193193918 0.39091193193918 30.974 > 32 *33 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 33 34 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 34 35 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 35 36 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 36 37 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 37 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 38 *39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 39 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 40 *41 Sr 0.90381641693228 0.86738125955892 0.64466778168371 87.620 > 41 42 Sr 0.90381641693228 0.13261874044108 0.35533221831629 87.620 > 42 43 Sr 0.86738125955892 0.64466778168371 0.90381641693228 87.620 > 43 44 Sr 0.13261874044108 0.64466778168371 0.09618358306772 87.620 > 44 45 Sr 0.64466778168371 0.90381641693228 0.86738125955892 87.620 > 45 46 Sr 0.35533221831629 0.09618358306772 0.86738125955892 87.620 > 46 47 Sr 0.59618358306772 0.85533221831629 0.36738125955892 87.620 > 47 48 Sr 0.59618358306772 0.14466778168371 0.63261874044108 87.620 > 48 49 Sr 0.40381641693228 0.85533221831629 0.63261874044108 87.620 > 49 50 Sr 0.14466778168371 0.63261874044108 0.59618358306772 87.620 > 50 51 Sr 0.63261874044108 0.40381641693228 0.85533221831629 87.620 > 51 52 Sr 0.63261874044108 0.59618358306772 0.14466778168371 87.620 > 52 53 Sr 0.85533221831629 0.36738125955892 0.59618358306772 87.620 > 53 54 Sr 0.36738125955892 0.59618358306772 0.85533221831629 87.620 > 54 55 Sr 0.85533221831629 0.63261874044108 0.40381641693228 87.620 > 55 56 Sr 0.14466778168371 0.36738125955892 0.40381641693228 87.620 > 56 57 Sr 0.36738125955892 0.40381641693228 0.14466778168371 87.620 > 57 58 Sr 0.35533221831629 0.90381641693228 0.13261874044108 87.620 > 58 59 Sr 0.64466778168371 0.09618358306772 0.13261874044108 87.620 > 59 60 Sr 0.86738125955892 0.35533221831629 0.09618358306772 87.620 > 60 61 Sr 0.13261874044108 0.35533221831629 0.90381641693228 87.620 > 61 62 Sr 0.09618358306772 0.13261874044108 0.64466778168371 87.620 > 62 63 Sr 0.09618358306772 0.86738125955892 0.35533221831629 87.620 > 63 64 Sr 0.40381641693228 0.14466778168371 0.36738125955892 87.620 > 64 *65 Sr 0.14491756990481 0.14491756990481 0.14491756990481 87.620 > 65 66 Sr 0.35508243009520 0.64491756990480 0.35508243009520 87.620 > 66 67 Sr 0.64491756990480 0.35508243009520 0.35508243009520 87.620 > 67 68 Sr 0.35508243009520 0.35508243009520 0.64491756990480 87.620 > 68 69 Sr 0.14491756990481 0.85508243009520 0.85508243009520 87.620 > 69 70 Sr 0.85508243009520 0.85508243009520 0.14491756990481 87.620 > 70 71 Sr 0.85508243009520 0.14491756990481 0.85508243009520 87.620 > 71 72 Sr 0.64491756990480 0.64491756990480 0.64491756990480 87.620 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2311495 0.0000000 0.0000000 0.0000000 9.2311495 0.0000000 0.0000000 0.0000000 9.2311495 -------------------------- Born effective charges -------------------------- 1 P -3.0706086 -0.3876017 0.2584142 -0.4471962 -3.1330395 0.3736383 0.3228553 0.4850999 -2.9932688 2 P -3.0706086 0.3876017 -0.2584142 0.4471962 -3.1330395 0.3736383 -0.3228553 0.4850999 -2.9932688 3 P -3.1330395 0.3736383 -0.4471962 0.4850999 -2.9932688 0.3228553 -0.3876017 0.2584142 -3.0706086 4 P -3.1330395 -0.3736383 -0.4471962 -0.4850999 -2.9932688 -0.3228553 -0.3876017 -0.2584142 -3.0706086 5 P -2.9932688 0.3228553 0.4850999 0.2584142 -3.0706086 -0.3876017 0.3736383 -0.4471962 -3.1330395 6 P -2.9932688 0.3228553 -0.4850999 0.2584142 -3.0706086 0.3876017 -0.3736383 0.4471962 -3.1330395 7 P -3.0706086 0.2584142 0.3876017 0.3228553 -2.9932688 -0.4850999 0.4471962 -0.3736383 -3.1330395 8 P -3.0706086 -0.2584142 -0.3876017 -0.3228553 -2.9932688 -0.4850999 -0.4471962 -0.3736383 -3.1330395 9 P -3.0706086 -0.2584142 0.3876017 -0.3228553 -2.9932688 0.4850999 0.4471962 0.3736383 -3.1330395 10 P -2.9932688 -0.4850999 -0.3228553 -0.3736383 -3.1330395 -0.4471962 -0.2584142 -0.3876017 -3.0706086 11 P -3.1330395 0.4471962 0.3736383 0.3876017 -3.0706086 -0.2584142 0.4850999 -0.3228553 -2.9932688 12 P -3.1330395 -0.4471962 -0.3736383 -0.3876017 -3.0706086 -0.2584142 -0.4850999 -0.3228553 -2.9932688 13 P -2.9932688 -0.4850999 0.3228553 -0.3736383 -3.1330395 0.4471962 0.2584142 0.3876017 -3.0706086 14 P -3.1330395 0.4471962 -0.3736383 0.3876017 -3.0706086 0.2584142 -0.4850999 0.3228553 -2.9932688 15 P -2.9932688 0.4850999 -0.3228553 0.3736383 -3.1330395 0.4471962 -0.2584142 0.3876017 -3.0706086 16 P -2.9932688 0.4850999 0.3228553 0.3736383 -3.1330395 -0.4471962 0.2584142 -0.3876017 -3.0706086 17 P -3.1330395 -0.4471962 0.3736383 -0.3876017 -3.0706086 0.2584142 0.4850999 0.3228553 -2.9932688 18 P -2.9932688 -0.3228553 0.4850999 -0.2584142 -3.0706086 0.3876017 0.3736383 0.4471962 -3.1330395 19 P -2.9932688 -0.3228553 -0.4850999 -0.2584142 -3.0706086 -0.3876017 -0.3736383 -0.4471962 -3.1330395 20 P -3.1330395 -0.3736383 0.4471962 -0.4850999 -2.9932688 0.3228553 0.3876017 0.2584142 -3.0706086 21 P -3.1330395 0.3736383 0.4471962 0.4850999 -2.9932688 -0.3228553 0.3876017 -0.2584142 -3.0706086 22 P -3.0706086 -0.3876017 -0.2584142 -0.4471962 -3.1330395 -0.3736383 -0.3228553 -0.4850999 -2.9932688 23 P -3.0706086 0.3876017 0.2584142 0.4471962 -3.1330395 -0.3736383 0.3228553 -0.4850999 -2.9932688 24 P -3.0706086 0.2584142 -0.3876017 0.3228553 -2.9932688 0.4850999 -0.4471962 0.3736383 -3.1330395 25 P -2.9915912 -0.2690822 -0.3231871 -0.3231871 -2.9915912 -0.2690822 -0.2690822 -0.3231871 -2.9915912 26 P -2.9915912 0.3231871 -0.2690822 0.2690822 -2.9915912 0.3231871 -0.3231871 0.2690822 -2.9915912 27 P -2.9915912 0.3231871 0.2690822 0.2690822 -2.9915912 -0.3231871 0.3231871 -0.2690822 -2.9915912 28 P -2.9915912 -0.3231871 0.2690822 -0.2690822 -2.9915912 0.3231871 0.3231871 0.2690822 -2.9915912 29 P -2.9915912 0.2690822 0.3231871 0.3231871 -2.9915912 -0.2690822 0.2690822 -0.3231871 -2.9915912 30 P -2.9915912 -0.2690822 0.3231871 -0.3231871 -2.9915912 0.2690822 0.2690822 0.3231871 -2.9915912 31 P -2.9915912 0.2690822 -0.3231871 0.3231871 -2.9915912 0.2690822 -0.2690822 0.3231871 -2.9915912 32 P -2.9915912 -0.3231871 -0.2690822 -0.2690822 -2.9915912 -0.3231871 -0.3231871 -0.2690822 -2.9915912 33 Ge 2.0949157 0.0000000 0.0000000 -0.0000000 2.3880308 0.1165150 -0.0000000 -0.1165150 2.3880308 34 Ge 2.3880308 0.0000000 -0.1165150 -0.0000000 2.0949157 -0.0000000 0.1165150 -0.0000000 2.3880308 35 Ge 2.3880308 0.0000000 0.1165150 -0.0000000 2.0949157 -0.0000000 -0.1165150 -0.0000000 2.3880308 36 Ge 2.3880308 -0.1165150 0.0000000 0.1165150 2.3880308 -0.0000000 -0.0000000 -0.0000000 2.0949157 37 Ge 2.3880308 0.1165150 0.0000000 -0.1165150 2.3880308 -0.0000000 -0.0000000 -0.0000000 2.0949157 38 Ge 2.0949157 0.0000000 0.0000000 -0.0000000 2.3880308 -0.1165150 -0.0000000 0.1165150 2.3880308 39 Ge 2.2359226 0.0000000 0.0000000 -0.0000000 2.2359226 -0.0000000 -0.0000000 -0.0000000 2.2359226 40 Ge 2.2359226 0.0000000 0.0000000 -0.0000000 2.2359226 -0.0000000 -0.0000000 -0.0000000 2.2359226 41 Sr 2.4889884 -0.4820129 0.4232148 -0.0707542 2.4337770 -0.1207349 -0.0636490 -0.4254699 2.5114094 42 Sr 2.4889884 0.4820129 -0.4232148 0.0707542 2.4337770 -0.1207349 0.0636490 -0.4254699 2.5114094 43 Sr 2.4337770 -0.1207349 -0.0707542 -0.4254699 2.5114094 -0.0636490 -0.4820129 0.4232148 2.4889884 44 Sr 2.4337770 0.1207349 -0.0707542 0.4254699 2.5114094 0.0636490 -0.4820129 -0.4232148 2.4889884 45 Sr 2.5114094 -0.0636490 -0.4254699 0.4232148 2.4889884 -0.4820129 -0.1207349 -0.0707542 2.4337770 46 Sr 2.5114094 -0.0636490 0.4254699 0.4232148 2.4889884 0.4820129 0.1207349 0.0707542 2.4337770 47 Sr 2.4889884 0.4232148 0.4820129 -0.0636490 2.5114094 0.4254699 0.0707542 0.1207349 2.4337770 48 Sr 2.4889884 -0.4232148 -0.4820129 0.0636490 2.5114094 0.4254699 -0.0707542 0.1207349 2.4337770 49 Sr 2.4889884 -0.4232148 0.4820129 0.0636490 2.5114094 -0.4254699 0.0707542 -0.1207349 2.4337770 50 Sr 2.5114094 0.4254699 0.0636490 0.1207349 2.4337770 -0.0707542 -0.4232148 -0.4820129 2.4889884 51 Sr 2.4337770 0.0707542 -0.1207349 0.4820129 2.4889884 -0.4232148 -0.4254699 0.0636490 2.5114094 52 Sr 2.4337770 -0.0707542 0.1207349 -0.4820129 2.4889884 -0.4232148 0.4254699 0.0636490 2.5114094 53 Sr 2.5114094 0.4254699 -0.0636490 0.1207349 2.4337770 0.0707542 0.4232148 0.4820129 2.4889884 54 Sr 2.4337770 0.0707542 0.1207349 0.4820129 2.4889884 0.4232148 0.4254699 -0.0636490 2.5114094 55 Sr 2.5114094 -0.4254699 0.0636490 -0.1207349 2.4337770 0.0707542 -0.4232148 0.4820129 2.4889884 56 Sr 2.5114094 -0.4254699 -0.0636490 -0.1207349 2.4337770 -0.0707542 0.4232148 -0.4820129 2.4889884 57 Sr 2.4337770 -0.0707542 -0.1207349 -0.4820129 2.4889884 0.4232148 -0.4254699 -0.0636490 2.5114094 58 Sr 2.5114094 0.0636490 -0.4254699 -0.4232148 2.4889884 0.4820129 -0.1207349 0.0707542 2.4337770 59 Sr 2.5114094 0.0636490 0.4254699 -0.4232148 2.4889884 -0.4820129 0.1207349 -0.0707542 2.4337770 60 Sr 2.4337770 0.1207349 0.0707542 0.4254699 2.5114094 -0.0636490 0.4820129 0.4232148 2.4889884 61 Sr 2.4337770 -0.1207349 0.0707542 -0.4254699 2.5114094 0.0636490 0.4820129 -0.4232148 2.4889884 62 Sr 2.4889884 -0.4820129 -0.4232148 -0.0707542 2.4337770 0.1207349 0.0636490 0.4254699 2.5114094 63 Sr 2.4889884 0.4820129 0.4232148 0.0707542 2.4337770 0.1207349 -0.0636490 0.4254699 2.5114094 64 Sr 2.4889884 0.4232148 -0.4820129 -0.0636490 2.5114094 -0.4254699 -0.0707542 -0.1207349 2.4337770 65 Sr 2.4776083 0.0150207 0.4656839 0.4656839 2.4776083 0.0150207 0.0150207 0.4656839 2.4776083 66 Sr 2.4776083 -0.4656839 0.0150207 -0.0150207 2.4776083 -0.4656839 0.4656839 -0.0150207 2.4776083 67 Sr 2.4776083 -0.4656839 -0.0150207 -0.0150207 2.4776083 0.4656839 -0.4656839 0.0150207 2.4776083 68 Sr 2.4776083 0.4656839 -0.0150207 0.0150207 2.4776083 -0.4656839 -0.4656839 -0.0150207 2.4776083 69 Sr 2.4776083 -0.0150207 -0.4656839 -0.4656839 2.4776083 0.0150207 -0.0150207 0.4656839 2.4776083 70 Sr 2.4776083 0.0150207 -0.4656839 0.4656839 2.4776083 -0.0150207 -0.0150207 -0.4656839 2.4776083 71 Sr 2.4776083 -0.0150207 0.4656839 -0.4656839 2.4776083 -0.0150207 0.0150207 -0.4656839 2.4776083 72 Sr 2.4776083 0.4656839 0.0150207 0.0150207 2.4776083 0.4656839 0.4656839 0.0150207 2.4776083 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 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: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 152 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 11), data: (663, 28) @ (28, 11) |-- (163, 152), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 0.282 Solver_block: 200 / 400 - Time: 0.288 Solver_block: 300 / 400 - Time: 0.287 Solver_block: 400 / 400 - Time: 0.287 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.162 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 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: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 152 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 11), data: (663, 28) @ (28, 11) |-- (163, 152), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 00:25:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:25:49]------------------------- Compiled with OpenMP support (max 48 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: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.409449860000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.409449860000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.409449860000004 Atomic positions (fractional): 1 P 0.64712338470218 0.89266024650608 0.61786328083136 30.974 2 P 0.64712338470218 0.10733975349392 0.38213671916864 30.974 3 P 0.89266024650608 0.61786328083136 0.64712338470218 30.974 4 P 0.10733975349392 0.61786328083136 0.35287661529782 30.974 5 P 0.61786328083136 0.64712338470218 0.89266024650608 30.974 6 P 0.38213671916864 0.35287661529782 0.89266024650608 30.974 7 P 0.85287661529782 0.88213671916864 0.39266024650608 30.974 8 P 0.85287661529782 0.11786328083137 0.60733975349392 30.974 9 P 0.14712338470218 0.88213671916864 0.60733975349392 30.974 10 P 0.11786328083137 0.60733975349392 0.85287661529782 30.974 11 P 0.60733975349392 0.14712338470218 0.88213671916864 30.974 12 P 0.60733975349392 0.85287661529782 0.11786328083137 30.974 13 P 0.88213671916864 0.39266024650608 0.85287661529782 30.974 14 P 0.39266024650608 0.85287661529782 0.88213671916864 30.974 15 P 0.88213671916864 0.60733975349392 0.14712338470218 30.974 16 P 0.11786328083137 0.39266024650608 0.14712338470218 30.974 17 P 0.39266024650608 0.14712338470218 0.11786328083137 30.974 18 P 0.38213671916864 0.64712338470218 0.10733975349392 30.974 19 P 0.61786328083136 0.35287661529782 0.10733975349392 30.974 20 P 0.89266024650608 0.38213671916864 0.35287661529782 30.974 21 P 0.10733975349392 0.38213671916864 0.64712338470218 30.974 22 P 0.35287661529782 0.10733975349392 0.61786328083136 30.974 23 P 0.35287661529782 0.89266024650608 0.38213671916864 30.974 24 P 0.14712338470218 0.11786328083137 0.39266024650608 30.974 25 P 0.89091193193918 0.89091193193918 0.89091193193918 30.974 26 P 0.60908806806082 0.39091193193918 0.60908806806082 30.974 27 P 0.39091193193918 0.60908806806082 0.60908806806082 30.974 28 P 0.60908806806082 0.60908806806082 0.39091193193918 30.974 29 P 0.89091193193918 0.10908806806082 0.10908806806082 30.974 30 P 0.10908806806082 0.10908806806082 0.89091193193918 30.974 31 P 0.10908806806082 0.89091193193918 0.10908806806082 30.974 32 P 0.39091193193918 0.39091193193918 0.39091193193918 30.974 33 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 34 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 35 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 36 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 37 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 41 Sr 0.90381641693228 0.86738125955892 0.64466778168371 87.620 42 Sr 0.90381641693228 0.13261874044108 0.35533221831629 87.620 43 Sr 0.86738125955892 0.64466778168371 0.90381641693228 87.620 44 Sr 0.13261874044108 0.64466778168371 0.09618358306772 87.620 45 Sr 0.64466778168371 0.90381641693228 0.86738125955892 87.620 46 Sr 0.35533221831629 0.09618358306772 0.86738125955892 87.620 47 Sr 0.59618358306772 0.85533221831629 0.36738125955892 87.620 48 Sr 0.59618358306772 0.14466778168371 0.63261874044108 87.620 49 Sr 0.40381641693228 0.85533221831629 0.63261874044108 87.620 50 Sr 0.14466778168371 0.63261874044108 0.59618358306772 87.620 51 Sr 0.63261874044108 0.40381641693228 0.85533221831629 87.620 52 Sr 0.63261874044108 0.59618358306772 0.14466778168371 87.620 53 Sr 0.85533221831629 0.36738125955892 0.59618358306772 87.620 54 Sr 0.36738125955892 0.59618358306772 0.85533221831629 87.620 55 Sr 0.85533221831629 0.63261874044108 0.40381641693228 87.620 56 Sr 0.14466778168371 0.36738125955892 0.40381641693228 87.620 57 Sr 0.36738125955892 0.40381641693228 0.14466778168371 87.620 58 Sr 0.35533221831629 0.90381641693228 0.13261874044108 87.620 59 Sr 0.64466778168371 0.09618358306772 0.13261874044108 87.620 60 Sr 0.86738125955892 0.35533221831629 0.09618358306772 87.620 61 Sr 0.13261874044108 0.35533221831629 0.90381641693228 87.620 62 Sr 0.09618358306772 0.13261874044108 0.64466778168371 87.620 63 Sr 0.09618358306772 0.86738125955892 0.35533221831629 87.620 64 Sr 0.40381641693228 0.14466778168371 0.36738125955892 87.620 65 Sr 0.14491756990481 0.14491756990481 0.14491756990481 87.620 66 Sr 0.35508243009520 0.64491756990480 0.35508243009520 87.620 67 Sr 0.64491756990480 0.35508243009520 0.35508243009520 87.620 68 Sr 0.35508243009520 0.35508243009520 0.64491756990480 87.620 69 Sr 0.14491756990481 0.85508243009520 0.85508243009520 87.620 70 Sr 0.85508243009520 0.85508243009520 0.14491756990481 87.620 71 Sr 0.85508243009520 0.14491756990481 0.85508243009520 87.620 72 Sr 0.64491756990480 0.64491756990480 0.64491756990480 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.409449860000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.409449860000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.409449860000004 Atomic positions (fractional): 1 P 0.64712338470218 0.89266024650608 0.61786328083136 30.974 > 1 2 P 0.64712338470218 0.10733975349392 0.38213671916864 30.974 > 2 3 P 0.89266024650608 0.61786328083136 0.64712338470218 30.974 > 3 4 P 0.10733975349392 0.61786328083136 0.35287661529782 30.974 > 4 5 P 0.61786328083136 0.64712338470218 0.89266024650608 30.974 > 5 6 P 0.38213671916864 0.35287661529782 0.89266024650608 30.974 > 6 7 P 0.85287661529782 0.88213671916864 0.39266024650608 30.974 > 7 8 P 0.85287661529782 0.11786328083137 0.60733975349392 30.974 > 8 9 P 0.14712338470218 0.88213671916864 0.60733975349392 30.974 > 9 10 P 0.11786328083137 0.60733975349392 0.85287661529782 30.974 > 10 11 P 0.60733975349392 0.14712338470218 0.88213671916864 30.974 > 11 12 P 0.60733975349392 0.85287661529782 0.11786328083137 30.974 > 12 13 P 0.88213671916864 0.39266024650608 0.85287661529782 30.974 > 13 14 P 0.39266024650608 0.85287661529782 0.88213671916864 30.974 > 14 15 P 0.88213671916864 0.60733975349392 0.14712338470218 30.974 > 15 16 P 0.11786328083137 0.39266024650608 0.14712338470218 30.974 > 16 17 P 0.39266024650608 0.14712338470218 0.11786328083137 30.974 > 17 18 P 0.38213671916864 0.64712338470218 0.10733975349392 30.974 > 18 19 P 0.61786328083136 0.35287661529782 0.10733975349392 30.974 > 19 20 P 0.89266024650608 0.38213671916864 0.35287661529782 30.974 > 20 21 P 0.10733975349392 0.38213671916864 0.64712338470218 30.974 > 21 22 P 0.35287661529782 0.10733975349392 0.61786328083136 30.974 > 22 23 P 0.35287661529782 0.89266024650608 0.38213671916864 30.974 > 23 24 P 0.14712338470218 0.11786328083137 0.39266024650608 30.974 > 24 25 P 0.89091193193918 0.89091193193918 0.89091193193918 30.974 > 25 26 P 0.60908806806082 0.39091193193918 0.60908806806082 30.974 > 26 27 P 0.39091193193918 0.60908806806082 0.60908806806082 30.974 > 27 28 P 0.60908806806082 0.60908806806082 0.39091193193918 30.974 > 28 29 P 0.89091193193918 0.10908806806082 0.10908806806082 30.974 > 29 30 P 0.10908806806082 0.10908806806082 0.89091193193918 30.974 > 30 31 P 0.10908806806082 0.89091193193918 0.10908806806082 30.974 > 31 32 P 0.39091193193918 0.39091193193918 0.39091193193918 30.974 > 32 33 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 33 34 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 34 35 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 35 36 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 36 37 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 37 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 38 39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 39 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 40 41 Sr 0.90381641693228 0.86738125955892 0.64466778168371 87.620 > 41 42 Sr 0.90381641693228 0.13261874044108 0.35533221831629 87.620 > 42 43 Sr 0.86738125955892 0.64466778168371 0.90381641693228 87.620 > 43 44 Sr 0.13261874044108 0.64466778168371 0.09618358306772 87.620 > 44 45 Sr 0.64466778168371 0.90381641693228 0.86738125955892 87.620 > 45 46 Sr 0.35533221831629 0.09618358306772 0.86738125955892 87.620 > 46 47 Sr 0.59618358306772 0.85533221831629 0.36738125955892 87.620 > 47 48 Sr 0.59618358306772 0.14466778168371 0.63261874044108 87.620 > 48 49 Sr 0.40381641693228 0.85533221831629 0.63261874044108 87.620 > 49 50 Sr 0.14466778168371 0.63261874044108 0.59618358306772 87.620 > 50 51 Sr 0.63261874044108 0.40381641693228 0.85533221831629 87.620 > 51 52 Sr 0.63261874044108 0.59618358306772 0.14466778168371 87.620 > 52 53 Sr 0.85533221831629 0.36738125955892 0.59618358306772 87.620 > 53 54 Sr 0.36738125955892 0.59618358306772 0.85533221831629 87.620 > 54 55 Sr 0.85533221831629 0.63261874044108 0.40381641693228 87.620 > 55 56 Sr 0.14466778168371 0.36738125955892 0.40381641693228 87.620 > 56 57 Sr 0.36738125955892 0.40381641693228 0.14466778168371 87.620 > 57 58 Sr 0.35533221831629 0.90381641693228 0.13261874044108 87.620 > 58 59 Sr 0.64466778168371 0.09618358306772 0.13261874044108 87.620 > 59 60 Sr 0.86738125955892 0.35533221831629 0.09618358306772 87.620 > 60 61 Sr 0.13261874044108 0.35533221831629 0.90381641693228 87.620 > 61 62 Sr 0.09618358306772 0.13261874044108 0.64466778168371 87.620 > 62 63 Sr 0.09618358306772 0.86738125955892 0.35533221831629 87.620 > 63 64 Sr 0.40381641693228 0.14466778168371 0.36738125955892 87.620 > 64 65 Sr 0.14491756990481 0.14491756990481 0.14491756990481 87.620 > 65 66 Sr 0.35508243009520 0.64491756990480 0.35508243009520 87.620 > 66 67 Sr 0.64491756990480 0.35508243009520 0.35508243009520 87.620 > 67 68 Sr 0.35508243009520 0.35508243009520 0.64491756990480 87.620 > 68 69 Sr 0.14491756990481 0.85508243009520 0.85508243009520 87.620 > 69 70 Sr 0.85508243009520 0.85508243009520 0.14491756990481 87.620 > 70 71 Sr 0.85508243009520 0.14491756990481 0.85508243009520 87.620 > 71 72 Sr 0.64491756990480 0.64491756990480 0.64491756990480 87.620 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2311495 0.0000000 0.0000000 0.0000000 9.2311495 0.0000000 0.0000000 0.0000000 9.2311495 -------------------------- Born effective charges -------------------------- 1 P -3.0706086 -0.3876017 0.2584142 -0.4471962 -3.1330395 0.3736383 0.3228553 0.4850999 -2.9932688 2 P -3.0706086 0.3876017 -0.2584142 0.4471962 -3.1330395 0.3736383 -0.3228553 0.4850999 -2.9932688 3 P -3.1330395 0.3736383 -0.4471962 0.4850999 -2.9932688 0.3228553 -0.3876017 0.2584142 -3.0706086 4 P -3.1330395 -0.3736383 -0.4471962 -0.4850999 -2.9932688 -0.3228553 -0.3876017 -0.2584142 -3.0706086 5 P -2.9932688 0.3228553 0.4850999 0.2584142 -3.0706086 -0.3876017 0.3736383 -0.4471962 -3.1330395 6 P -2.9932688 0.3228553 -0.4850999 0.2584142 -3.0706086 0.3876017 -0.3736383 0.4471962 -3.1330395 7 P -3.0706086 0.2584142 0.3876017 0.3228553 -2.9932688 -0.4850999 0.4471962 -0.3736383 -3.1330395 8 P -3.0706086 -0.2584142 -0.3876017 -0.3228553 -2.9932688 -0.4850999 -0.4471962 -0.3736383 -3.1330395 9 P -3.0706086 -0.2584142 0.3876017 -0.3228553 -2.9932688 0.4850999 0.4471962 0.3736383 -3.1330395 10 P -2.9932688 -0.4850999 -0.3228553 -0.3736383 -3.1330395 -0.4471962 -0.2584142 -0.3876017 -3.0706086 11 P -3.1330395 0.4471962 0.3736383 0.3876017 -3.0706086 -0.2584142 0.4850999 -0.3228553 -2.9932688 12 P -3.1330395 -0.4471962 -0.3736383 -0.3876017 -3.0706086 -0.2584142 -0.4850999 -0.3228553 -2.9932688 13 P -2.9932688 -0.4850999 0.3228553 -0.3736383 -3.1330395 0.4471962 0.2584142 0.3876017 -3.0706086 14 P -3.1330395 0.4471962 -0.3736383 0.3876017 -3.0706086 0.2584142 -0.4850999 0.3228553 -2.9932688 15 P -2.9932688 0.4850999 -0.3228553 0.3736383 -3.1330395 0.4471962 -0.2584142 0.3876017 -3.0706086 16 P -2.9932688 0.4850999 0.3228553 0.3736383 -3.1330395 -0.4471962 0.2584142 -0.3876017 -3.0706086 17 P -3.1330395 -0.4471962 0.3736383 -0.3876017 -3.0706086 0.2584142 0.4850999 0.3228553 -2.9932688 18 P -2.9932688 -0.3228553 0.4850999 -0.2584142 -3.0706086 0.3876017 0.3736383 0.4471962 -3.1330395 19 P -2.9932688 -0.3228553 -0.4850999 -0.2584142 -3.0706086 -0.3876017 -0.3736383 -0.4471962 -3.1330395 20 P -3.1330395 -0.3736383 0.4471962 -0.4850999 -2.9932688 0.3228553 0.3876017 0.2584142 -3.0706086 21 P -3.1330395 0.3736383 0.4471962 0.4850999 -2.9932688 -0.3228553 0.3876017 -0.2584142 -3.0706086 22 P -3.0706086 -0.3876017 -0.2584142 -0.4471962 -3.1330395 -0.3736383 -0.3228553 -0.4850999 -2.9932688 23 P -3.0706086 0.3876017 0.2584142 0.4471962 -3.1330395 -0.3736383 0.3228553 -0.4850999 -2.9932688 24 P -3.0706086 0.2584142 -0.3876017 0.3228553 -2.9932688 0.4850999 -0.4471962 0.3736383 -3.1330395 25 P -2.9915912 -0.2690822 -0.3231871 -0.3231871 -2.9915912 -0.2690822 -0.2690822 -0.3231871 -2.9915912 26 P -2.9915912 0.3231871 -0.2690822 0.2690822 -2.9915912 0.3231871 -0.3231871 0.2690822 -2.9915912 27 P -2.9915912 0.3231871 0.2690822 0.2690822 -2.9915912 -0.3231871 0.3231871 -0.2690822 -2.9915912 28 P -2.9915912 -0.3231871 0.2690822 -0.2690822 -2.9915912 0.3231871 0.3231871 0.2690822 -2.9915912 29 P -2.9915912 0.2690822 0.3231871 0.3231871 -2.9915912 -0.2690822 0.2690822 -0.3231871 -2.9915912 30 P -2.9915912 -0.2690822 0.3231871 -0.3231871 -2.9915912 0.2690822 0.2690822 0.3231871 -2.9915912 31 P -2.9915912 0.2690822 -0.3231871 0.3231871 -2.9915912 0.2690822 -0.2690822 0.3231871 -2.9915912 32 P -2.9915912 -0.3231871 -0.2690822 -0.2690822 -2.9915912 -0.3231871 -0.3231871 -0.2690822 -2.9915912 33 Ge 2.0949157 0.0000000 0.0000000 -0.0000000 2.3880308 0.1165150 -0.0000000 -0.1165150 2.3880308 34 Ge 2.3880308 0.0000000 -0.1165150 -0.0000000 2.0949157 -0.0000000 0.1165150 -0.0000000 2.3880308 35 Ge 2.3880308 0.0000000 0.1165150 -0.0000000 2.0949157 -0.0000000 -0.1165150 -0.0000000 2.3880308 36 Ge 2.3880308 -0.1165150 0.0000000 0.1165150 2.3880308 -0.0000000 -0.0000000 -0.0000000 2.0949157 37 Ge 2.3880308 0.1165150 0.0000000 -0.1165150 2.3880308 -0.0000000 -0.0000000 -0.0000000 2.0949157 38 Ge 2.0949157 0.0000000 0.0000000 -0.0000000 2.3880308 -0.1165150 -0.0000000 0.1165150 2.3880308 39 Ge 2.2359226 0.0000000 0.0000000 -0.0000000 2.2359226 -0.0000000 -0.0000000 -0.0000000 2.2359226 40 Ge 2.2359226 0.0000000 0.0000000 -0.0000000 2.2359226 -0.0000000 -0.0000000 -0.0000000 2.2359226 41 Sr 2.4889884 -0.4820129 0.4232148 -0.0707542 2.4337770 -0.1207349 -0.0636490 -0.4254699 2.5114094 42 Sr 2.4889884 0.4820129 -0.4232148 0.0707542 2.4337770 -0.1207349 0.0636490 -0.4254699 2.5114094 43 Sr 2.4337770 -0.1207349 -0.0707542 -0.4254699 2.5114094 -0.0636490 -0.4820129 0.4232148 2.4889884 44 Sr 2.4337770 0.1207349 -0.0707542 0.4254699 2.5114094 0.0636490 -0.4820129 -0.4232148 2.4889884 45 Sr 2.5114094 -0.0636490 -0.4254699 0.4232148 2.4889884 -0.4820129 -0.1207349 -0.0707542 2.4337770 46 Sr 2.5114094 -0.0636490 0.4254699 0.4232148 2.4889884 0.4820129 0.1207349 0.0707542 2.4337770 47 Sr 2.4889884 0.4232148 0.4820129 -0.0636490 2.5114094 0.4254699 0.0707542 0.1207349 2.4337770 48 Sr 2.4889884 -0.4232148 -0.4820129 0.0636490 2.5114094 0.4254699 -0.0707542 0.1207349 2.4337770 49 Sr 2.4889884 -0.4232148 0.4820129 0.0636490 2.5114094 -0.4254699 0.0707542 -0.1207349 2.4337770 50 Sr 2.5114094 0.4254699 0.0636490 0.1207349 2.4337770 -0.0707542 -0.4232148 -0.4820129 2.4889884 51 Sr 2.4337770 0.0707542 -0.1207349 0.4820129 2.4889884 -0.4232148 -0.4254699 0.0636490 2.5114094 52 Sr 2.4337770 -0.0707542 0.1207349 -0.4820129 2.4889884 -0.4232148 0.4254699 0.0636490 2.5114094 53 Sr 2.5114094 0.4254699 -0.0636490 0.1207349 2.4337770 0.0707542 0.4232148 0.4820129 2.4889884 54 Sr 2.4337770 0.0707542 0.1207349 0.4820129 2.4889884 0.4232148 0.4254699 -0.0636490 2.5114094 55 Sr 2.5114094 -0.4254699 0.0636490 -0.1207349 2.4337770 0.0707542 -0.4232148 0.4820129 2.4889884 56 Sr 2.5114094 -0.4254699 -0.0636490 -0.1207349 2.4337770 -0.0707542 0.4232148 -0.4820129 2.4889884 57 Sr 2.4337770 -0.0707542 -0.1207349 -0.4820129 2.4889884 0.4232148 -0.4254699 -0.0636490 2.5114094 58 Sr 2.5114094 0.0636490 -0.4254699 -0.4232148 2.4889884 0.4820129 -0.1207349 0.0707542 2.4337770 59 Sr 2.5114094 0.0636490 0.4254699 -0.4232148 2.4889884 -0.4820129 0.1207349 -0.0707542 2.4337770 60 Sr 2.4337770 0.1207349 0.0707542 0.4254699 2.5114094 -0.0636490 0.4820129 0.4232148 2.4889884 61 Sr 2.4337770 -0.1207349 0.0707542 -0.4254699 2.5114094 0.0636490 0.4820129 -0.4232148 2.4889884 62 Sr 2.4889884 -0.4820129 -0.4232148 -0.0707542 2.4337770 0.1207349 0.0636490 0.4254699 2.5114094 63 Sr 2.4889884 0.4820129 0.4232148 0.0707542 2.4337770 0.1207349 -0.0636490 0.4254699 2.5114094 64 Sr 2.4889884 0.4232148 -0.4820129 -0.0636490 2.5114094 -0.4254699 -0.0707542 -0.1207349 2.4337770 65 Sr 2.4776083 0.0150207 0.4656839 0.4656839 2.4776083 0.0150207 0.0150207 0.4656839 2.4776083 66 Sr 2.4776083 -0.4656839 0.0150207 -0.0150207 2.4776083 -0.4656839 0.4656839 -0.0150207 2.4776083 67 Sr 2.4776083 -0.4656839 -0.0150207 -0.0150207 2.4776083 0.4656839 -0.4656839 0.0150207 2.4776083 68 Sr 2.4776083 0.4656839 -0.0150207 0.0150207 2.4776083 -0.4656839 -0.4656839 -0.0150207 2.4776083 69 Sr 2.4776083 -0.0150207 -0.4656839 -0.4656839 2.4776083 0.0150207 -0.0150207 0.4656839 2.4776083 70 Sr 2.4776083 0.0150207 -0.4656839 0.4656839 2.4776083 -0.0150207 -0.0150207 -0.4656839 2.4776083 71 Sr 2.4776083 -0.0150207 0.4656839 -0.4656839 2.4776083 -0.0150207 0.0150207 -0.4656839 2.4776083 72 Sr 2.4776083 0.4656839 0.0150207 0.0150207 2.4776083 0.4656839 0.4656839 0.0150207 2.4776083 ---------------------------------------------------------------------------- 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] [ 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yxz) -0.00000000 (xyz) -0.00000000 (xzy) 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 00:26:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:26:05]------------------------- Compiled with OpenMP support (max 48 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: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.409449860000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.409449860000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.409449860000004 Atomic positions (fractional): 1 P 0.64712338470218 0.89266024650608 0.61786328083136 30.974 2 P 0.64712338470218 0.10733975349392 0.38213671916864 30.974 3 P 0.89266024650608 0.61786328083136 0.64712338470218 30.974 4 P 0.10733975349392 0.61786328083136 0.35287661529782 30.974 5 P 0.61786328083136 0.64712338470218 0.89266024650608 30.974 6 P 0.38213671916864 0.35287661529782 0.89266024650608 30.974 7 P 0.85287661529782 0.88213671916864 0.39266024650608 30.974 8 P 0.85287661529782 0.11786328083137 0.60733975349392 30.974 9 P 0.14712338470218 0.88213671916864 0.60733975349392 30.974 10 P 0.11786328083137 0.60733975349392 0.85287661529782 30.974 11 P 0.60733975349392 0.14712338470218 0.88213671916864 30.974 12 P 0.60733975349392 0.85287661529782 0.11786328083137 30.974 13 P 0.88213671916864 0.39266024650608 0.85287661529782 30.974 14 P 0.39266024650608 0.85287661529782 0.88213671916864 30.974 15 P 0.88213671916864 0.60733975349392 0.14712338470218 30.974 16 P 0.11786328083137 0.39266024650608 0.14712338470218 30.974 17 P 0.39266024650608 0.14712338470218 0.11786328083137 30.974 18 P 0.38213671916864 0.64712338470218 0.10733975349392 30.974 19 P 0.61786328083136 0.35287661529782 0.10733975349392 30.974 20 P 0.89266024650608 0.38213671916864 0.35287661529782 30.974 21 P 0.10733975349392 0.38213671916864 0.64712338470218 30.974 22 P 0.35287661529782 0.10733975349392 0.61786328083136 30.974 23 P 0.35287661529782 0.89266024650608 0.38213671916864 30.974 24 P 0.14712338470218 0.11786328083137 0.39266024650608 30.974 25 P 0.89091193193918 0.89091193193918 0.89091193193918 30.974 26 P 0.60908806806082 0.39091193193918 0.60908806806082 30.974 27 P 0.39091193193918 0.60908806806082 0.60908806806082 30.974 28 P 0.60908806806082 0.60908806806082 0.39091193193918 30.974 29 P 0.89091193193918 0.10908806806082 0.10908806806082 30.974 30 P 0.10908806806082 0.10908806806082 0.89091193193918 30.974 31 P 0.10908806806082 0.89091193193918 0.10908806806082 30.974 32 P 0.39091193193918 0.39091193193918 0.39091193193918 30.974 33 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 34 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 35 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 36 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 37 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 41 Sr 0.90381641693228 0.86738125955892 0.64466778168371 87.620 42 Sr 0.90381641693228 0.13261874044108 0.35533221831629 87.620 43 Sr 0.86738125955892 0.64466778168371 0.90381641693228 87.620 44 Sr 0.13261874044108 0.64466778168371 0.09618358306772 87.620 45 Sr 0.64466778168371 0.90381641693228 0.86738125955892 87.620 46 Sr 0.35533221831629 0.09618358306772 0.86738125955892 87.620 47 Sr 0.59618358306772 0.85533221831629 0.36738125955892 87.620 48 Sr 0.59618358306772 0.14466778168371 0.63261874044108 87.620 49 Sr 0.40381641693228 0.85533221831629 0.63261874044108 87.620 50 Sr 0.14466778168371 0.63261874044108 0.59618358306772 87.620 51 Sr 0.63261874044108 0.40381641693228 0.85533221831629 87.620 52 Sr 0.63261874044108 0.59618358306772 0.14466778168371 87.620 53 Sr 0.85533221831629 0.36738125955892 0.59618358306772 87.620 54 Sr 0.36738125955892 0.59618358306772 0.85533221831629 87.620 55 Sr 0.85533221831629 0.63261874044108 0.40381641693228 87.620 56 Sr 0.14466778168371 0.36738125955892 0.40381641693228 87.620 57 Sr 0.36738125955892 0.40381641693228 0.14466778168371 87.620 58 Sr 0.35533221831629 0.90381641693228 0.13261874044108 87.620 59 Sr 0.64466778168371 0.09618358306772 0.13261874044108 87.620 60 Sr 0.86738125955892 0.35533221831629 0.09618358306772 87.620 61 Sr 0.13261874044108 0.35533221831629 0.90381641693228 87.620 62 Sr 0.09618358306772 0.13261874044108 0.64466778168371 87.620 63 Sr 0.09618358306772 0.86738125955892 0.35533221831629 87.620 64 Sr 0.40381641693228 0.14466778168371 0.36738125955892 87.620 65 Sr 0.14491756990481 0.14491756990481 0.14491756990481 87.620 66 Sr 0.35508243009520 0.64491756990480 0.35508243009520 87.620 67 Sr 0.64491756990480 0.35508243009520 0.35508243009520 87.620 68 Sr 0.35508243009520 0.35508243009520 0.64491756990480 87.620 69 Sr 0.14491756990481 0.85508243009520 0.85508243009520 87.620 70 Sr 0.85508243009520 0.85508243009520 0.14491756990481 87.620 71 Sr 0.85508243009520 0.14491756990481 0.85508243009520 87.620 72 Sr 0.64491756990480 0.64491756990480 0.64491756990480 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.409449860000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.409449860000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.409449860000004 Atomic positions (fractional): 1 P 0.64712338470218 0.89266024650608 0.61786328083136 30.974 > 1 2 P 0.64712338470218 0.10733975349392 0.38213671916864 30.974 > 2 3 P 0.89266024650608 0.61786328083136 0.64712338470218 30.974 > 3 4 P 0.10733975349392 0.61786328083136 0.35287661529782 30.974 > 4 5 P 0.61786328083136 0.64712338470218 0.89266024650608 30.974 > 5 6 P 0.38213671916864 0.35287661529782 0.89266024650608 30.974 > 6 7 P 0.85287661529782 0.88213671916864 0.39266024650608 30.974 > 7 8 P 0.85287661529782 0.11786328083137 0.60733975349392 30.974 > 8 9 P 0.14712338470218 0.88213671916864 0.60733975349392 30.974 > 9 10 P 0.11786328083137 0.60733975349392 0.85287661529782 30.974 > 10 11 P 0.60733975349392 0.14712338470218 0.88213671916864 30.974 > 11 12 P 0.60733975349392 0.85287661529782 0.11786328083137 30.974 > 12 13 P 0.88213671916864 0.39266024650608 0.85287661529782 30.974 > 13 14 P 0.39266024650608 0.85287661529782 0.88213671916864 30.974 > 14 15 P 0.88213671916864 0.60733975349392 0.14712338470218 30.974 > 15 16 P 0.11786328083137 0.39266024650608 0.14712338470218 30.974 > 16 17 P 0.39266024650608 0.14712338470218 0.11786328083137 30.974 > 17 18 P 0.38213671916864 0.64712338470218 0.10733975349392 30.974 > 18 19 P 0.61786328083136 0.35287661529782 0.10733975349392 30.974 > 19 20 P 0.89266024650608 0.38213671916864 0.35287661529782 30.974 > 20 21 P 0.10733975349392 0.38213671916864 0.64712338470218 30.974 > 21 22 P 0.35287661529782 0.10733975349392 0.61786328083136 30.974 > 22 23 P 0.35287661529782 0.89266024650608 0.38213671916864 30.974 > 23 24 P 0.14712338470218 0.11786328083137 0.39266024650608 30.974 > 24 25 P 0.89091193193918 0.89091193193918 0.89091193193918 30.974 > 25 26 P 0.60908806806082 0.39091193193918 0.60908806806082 30.974 > 26 27 P 0.39091193193918 0.60908806806082 0.60908806806082 30.974 > 27 28 P 0.60908806806082 0.60908806806082 0.39091193193918 30.974 > 28 29 P 0.89091193193918 0.10908806806082 0.10908806806082 30.974 > 29 30 P 0.10908806806082 0.10908806806082 0.89091193193918 30.974 > 30 31 P 0.10908806806082 0.89091193193918 0.10908806806082 30.974 > 31 32 P 0.39091193193918 0.39091193193918 0.39091193193918 30.974 > 32 33 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 33 34 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 34 35 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 35 36 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 36 37 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 37 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 38 39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 39 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 40 41 Sr 0.90381641693228 0.86738125955892 0.64466778168371 87.620 > 41 42 Sr 0.90381641693228 0.13261874044108 0.35533221831629 87.620 > 42 43 Sr 0.86738125955892 0.64466778168371 0.90381641693228 87.620 > 43 44 Sr 0.13261874044108 0.64466778168371 0.09618358306772 87.620 > 44 45 Sr 0.64466778168371 0.90381641693228 0.86738125955892 87.620 > 45 46 Sr 0.35533221831629 0.09618358306772 0.86738125955892 87.620 > 46 47 Sr 0.59618358306772 0.85533221831629 0.36738125955892 87.620 > 47 48 Sr 0.59618358306772 0.14466778168371 0.63261874044108 87.620 > 48 49 Sr 0.40381641693228 0.85533221831629 0.63261874044108 87.620 > 49 50 Sr 0.14466778168371 0.63261874044108 0.59618358306772 87.620 > 50 51 Sr 0.63261874044108 0.40381641693228 0.85533221831629 87.620 > 51 52 Sr 0.63261874044108 0.59618358306772 0.14466778168371 87.620 > 52 53 Sr 0.85533221831629 0.36738125955892 0.59618358306772 87.620 > 53 54 Sr 0.36738125955892 0.59618358306772 0.85533221831629 87.620 > 54 55 Sr 0.85533221831629 0.63261874044108 0.40381641693228 87.620 > 55 56 Sr 0.14466778168371 0.36738125955892 0.40381641693228 87.620 > 56 57 Sr 0.36738125955892 0.40381641693228 0.14466778168371 87.620 > 57 58 Sr 0.35533221831629 0.90381641693228 0.13261874044108 87.620 > 58 59 Sr 0.64466778168371 0.09618358306772 0.13261874044108 87.620 > 59 60 Sr 0.86738125955892 0.35533221831629 0.09618358306772 87.620 > 60 61 Sr 0.13261874044108 0.35533221831629 0.90381641693228 87.620 > 61 62 Sr 0.09618358306772 0.13261874044108 0.64466778168371 87.620 > 62 63 Sr 0.09618358306772 0.86738125955892 0.35533221831629 87.620 > 63 64 Sr 0.40381641693228 0.14466778168371 0.36738125955892 87.620 > 64 65 Sr 0.14491756990481 0.14491756990481 0.14491756990481 87.620 > 65 66 Sr 0.35508243009520 0.64491756990480 0.35508243009520 87.620 > 66 67 Sr 0.64491756990480 0.35508243009520 0.35508243009520 87.620 > 67 68 Sr 0.35508243009520 0.35508243009520 0.64491756990480 87.620 > 68 69 Sr 0.14491756990481 0.85508243009520 0.85508243009520 87.620 > 69 70 Sr 0.85508243009520 0.85508243009520 0.14491756990481 87.620 > 70 71 Sr 0.85508243009520 0.14491756990481 0.85508243009520 87.620 > 71 72 Sr 0.64491756990480 0.64491756990480 0.64491756990480 87.620 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.2311495 0.0000000 0.0000000 0.0000000 9.2311495 0.0000000 0.0000000 0.0000000 9.2311495 -------------------------- Born effective charges -------------------------- 1 P -3.0706086 -0.3876017 0.2584142 -0.4471962 -3.1330395 0.3736383 0.3228553 0.4850999 -2.9932688 2 P -3.0706086 0.3876017 -0.2584142 0.4471962 -3.1330395 0.3736383 -0.3228553 0.4850999 -2.9932688 3 P -3.1330395 0.3736383 -0.4471962 0.4850999 -2.9932688 0.3228553 -0.3876017 0.2584142 -3.0706086 4 P -3.1330395 -0.3736383 -0.4471962 -0.4850999 -2.9932688 -0.3228553 -0.3876017 -0.2584142 -3.0706086 5 P -2.9932688 0.3228553 0.4850999 0.2584142 -3.0706086 -0.3876017 0.3736383 -0.4471962 -3.1330395 6 P -2.9932688 0.3228553 -0.4850999 0.2584142 -3.0706086 0.3876017 -0.3736383 0.4471962 -3.1330395 7 P -3.0706086 0.2584142 0.3876017 0.3228553 -2.9932688 -0.4850999 0.4471962 -0.3736383 -3.1330395 8 P -3.0706086 -0.2584142 -0.3876017 -0.3228553 -2.9932688 -0.4850999 -0.4471962 -0.3736383 -3.1330395 9 P -3.0706086 -0.2584142 0.3876017 -0.3228553 -2.9932688 0.4850999 0.4471962 0.3736383 -3.1330395 10 P -2.9932688 -0.4850999 -0.3228553 -0.3736383 -3.1330395 -0.4471962 -0.2584142 -0.3876017 -3.0706086 11 P -3.1330395 0.4471962 0.3736383 0.3876017 -3.0706086 -0.2584142 0.4850999 -0.3228553 -2.9932688 12 P -3.1330395 -0.4471962 -0.3736383 -0.3876017 -3.0706086 -0.2584142 -0.4850999 -0.3228553 -2.9932688 13 P -2.9932688 -0.4850999 0.3228553 -0.3736383 -3.1330395 0.4471962 0.2584142 0.3876017 -3.0706086 14 P -3.1330395 0.4471962 -0.3736383 0.3876017 -3.0706086 0.2584142 -0.4850999 0.3228553 -2.9932688 15 P -2.9932688 0.4850999 -0.3228553 0.3736383 -3.1330395 0.4471962 -0.2584142 0.3876017 -3.0706086 16 P -2.9932688 0.4850999 0.3228553 0.3736383 -3.1330395 -0.4471962 0.2584142 -0.3876017 -3.0706086 17 P -3.1330395 -0.4471962 0.3736383 -0.3876017 -3.0706086 0.2584142 0.4850999 0.3228553 -2.9932688 18 P -2.9932688 -0.3228553 0.4850999 -0.2584142 -3.0706086 0.3876017 0.3736383 0.4471962 -3.1330395 19 P -2.9932688 -0.3228553 -0.4850999 -0.2584142 -3.0706086 -0.3876017 -0.3736383 -0.4471962 -3.1330395 20 P -3.1330395 -0.3736383 0.4471962 -0.4850999 -2.9932688 0.3228553 0.3876017 0.2584142 -3.0706086 21 P -3.1330395 0.3736383 0.4471962 0.4850999 -2.9932688 -0.3228553 0.3876017 -0.2584142 -3.0706086 22 P -3.0706086 -0.3876017 -0.2584142 -0.4471962 -3.1330395 -0.3736383 -0.3228553 -0.4850999 -2.9932688 23 P -3.0706086 0.3876017 0.2584142 0.4471962 -3.1330395 -0.3736383 0.3228553 -0.4850999 -2.9932688 24 P -3.0706086 0.2584142 -0.3876017 0.3228553 -2.9932688 0.4850999 -0.4471962 0.3736383 -3.1330395 25 P -2.9915912 -0.2690822 -0.3231871 -0.3231871 -2.9915912 -0.2690822 -0.2690822 -0.3231871 -2.9915912 26 P -2.9915912 0.3231871 -0.2690822 0.2690822 -2.9915912 0.3231871 -0.3231871 0.2690822 -2.9915912 27 P -2.9915912 0.3231871 0.2690822 0.2690822 -2.9915912 -0.3231871 0.3231871 -0.2690822 -2.9915912 28 P -2.9915912 -0.3231871 0.2690822 -0.2690822 -2.9915912 0.3231871 0.3231871 0.2690822 -2.9915912 29 P -2.9915912 0.2690822 0.3231871 0.3231871 -2.9915912 -0.2690822 0.2690822 -0.3231871 -2.9915912 30 P -2.9915912 -0.2690822 0.3231871 -0.3231871 -2.9915912 0.2690822 0.2690822 0.3231871 -2.9915912 31 P -2.9915912 0.2690822 -0.3231871 0.3231871 -2.9915912 0.2690822 -0.2690822 0.3231871 -2.9915912 32 P -2.9915912 -0.3231871 -0.2690822 -0.2690822 -2.9915912 -0.3231871 -0.3231871 -0.2690822 -2.9915912 33 Ge 2.0949157 0.0000000 0.0000000 -0.0000000 2.3880308 0.1165150 -0.0000000 -0.1165150 2.3880308 34 Ge 2.3880308 0.0000000 -0.1165150 -0.0000000 2.0949157 -0.0000000 0.1165150 -0.0000000 2.3880308 35 Ge 2.3880308 0.0000000 0.1165150 -0.0000000 2.0949157 -0.0000000 -0.1165150 -0.0000000 2.3880308 36 Ge 2.3880308 -0.1165150 0.0000000 0.1165150 2.3880308 -0.0000000 -0.0000000 -0.0000000 2.0949157 37 Ge 2.3880308 0.1165150 0.0000000 -0.1165150 2.3880308 -0.0000000 -0.0000000 -0.0000000 2.0949157 38 Ge 2.0949157 0.0000000 0.0000000 -0.0000000 2.3880308 -0.1165150 -0.0000000 0.1165150 2.3880308 39 Ge 2.2359226 0.0000000 0.0000000 -0.0000000 2.2359226 -0.0000000 -0.0000000 -0.0000000 2.2359226 40 Ge 2.2359226 0.0000000 0.0000000 -0.0000000 2.2359226 -0.0000000 -0.0000000 -0.0000000 2.2359226 41 Sr 2.4889884 -0.4820129 0.4232148 -0.0707542 2.4337770 -0.1207349 -0.0636490 -0.4254699 2.5114094 42 Sr 2.4889884 0.4820129 -0.4232148 0.0707542 2.4337770 -0.1207349 0.0636490 -0.4254699 2.5114094 43 Sr 2.4337770 -0.1207349 -0.0707542 -0.4254699 2.5114094 -0.0636490 -0.4820129 0.4232148 2.4889884 44 Sr 2.4337770 0.1207349 -0.0707542 0.4254699 2.5114094 0.0636490 -0.4820129 -0.4232148 2.4889884 45 Sr 2.5114094 -0.0636490 -0.4254699 0.4232148 2.4889884 -0.4820129 -0.1207349 -0.0707542 2.4337770 46 Sr 2.5114094 -0.0636490 0.4254699 0.4232148 2.4889884 0.4820129 0.1207349 0.0707542 2.4337770 47 Sr 2.4889884 0.4232148 0.4820129 -0.0636490 2.5114094 0.4254699 0.0707542 0.1207349 2.4337770 48 Sr 2.4889884 -0.4232148 -0.4820129 0.0636490 2.5114094 0.4254699 -0.0707542 0.1207349 2.4337770 49 Sr 2.4889884 -0.4232148 0.4820129 0.0636490 2.5114094 -0.4254699 0.0707542 -0.1207349 2.4337770 50 Sr 2.5114094 0.4254699 0.0636490 0.1207349 2.4337770 -0.0707542 -0.4232148 -0.4820129 2.4889884 51 Sr 2.4337770 0.0707542 -0.1207349 0.4820129 2.4889884 -0.4232148 -0.4254699 0.0636490 2.5114094 52 Sr 2.4337770 -0.0707542 0.1207349 -0.4820129 2.4889884 -0.4232148 0.4254699 0.0636490 2.5114094 53 Sr 2.5114094 0.4254699 -0.0636490 0.1207349 2.4337770 0.0707542 0.4232148 0.4820129 2.4889884 54 Sr 2.4337770 0.0707542 0.1207349 0.4820129 2.4889884 0.4232148 0.4254699 -0.0636490 2.5114094 55 Sr 2.5114094 -0.4254699 0.0636490 -0.1207349 2.4337770 0.0707542 -0.4232148 0.4820129 2.4889884 56 Sr 2.5114094 -0.4254699 -0.0636490 -0.1207349 2.4337770 -0.0707542 0.4232148 -0.4820129 2.4889884 57 Sr 2.4337770 -0.0707542 -0.1207349 -0.4820129 2.4889884 0.4232148 -0.4254699 -0.0636490 2.5114094 58 Sr 2.5114094 0.0636490 -0.4254699 -0.4232148 2.4889884 0.4820129 -0.1207349 0.0707542 2.4337770 59 Sr 2.5114094 0.0636490 0.4254699 -0.4232148 2.4889884 -0.4820129 0.1207349 -0.0707542 2.4337770 60 Sr 2.4337770 0.1207349 0.0707542 0.4254699 2.5114094 -0.0636490 0.4820129 0.4232148 2.4889884 61 Sr 2.4337770 -0.1207349 0.0707542 -0.4254699 2.5114094 0.0636490 0.4820129 -0.4232148 2.4889884 62 Sr 2.4889884 -0.4820129 -0.4232148 -0.0707542 2.4337770 0.1207349 0.0636490 0.4254699 2.5114094 63 Sr 2.4889884 0.4820129 0.4232148 0.0707542 2.4337770 0.1207349 -0.0636490 0.4254699 2.5114094 64 Sr 2.4889884 0.4232148 -0.4820129 -0.0636490 2.5114094 -0.4254699 -0.0707542 -0.1207349 2.4337770 65 Sr 2.4776083 0.0150207 0.4656839 0.4656839 2.4776083 0.0150207 0.0150207 0.4656839 2.4776083 66 Sr 2.4776083 -0.4656839 0.0150207 -0.0150207 2.4776083 -0.4656839 0.4656839 -0.0150207 2.4776083 67 Sr 2.4776083 -0.4656839 -0.0150207 -0.0150207 2.4776083 0.4656839 -0.4656839 0.0150207 2.4776083 68 Sr 2.4776083 0.4656839 -0.0150207 0.0150207 2.4776083 -0.4656839 -0.4656839 -0.0150207 2.4776083 69 Sr 2.4776083 -0.0150207 -0.4656839 -0.4656839 2.4776083 0.0150207 -0.0150207 0.4656839 2.4776083 70 Sr 2.4776083 0.0150207 -0.4656839 0.4656839 2.4776083 -0.0150207 -0.0150207 -0.4656839 2.4776083 71 Sr 2.4776083 -0.0150207 0.4656839 -0.4656839 2.4776083 -0.0150207 0.0150207 -0.4656839 2.4776083 72 Sr 2.4776083 0.4656839 0.0150207 0.0150207 2.4776083 0.4656839 0.4656839 0.0150207 2.4776083 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxz) -0.00000000 (xyz) -0.00000000 (xzy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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: 0.33, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= 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 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 10 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 1.667 ( 0.000 -0.000 0.000) 0.000 1.667 ( -0.000 0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.674 ( -0.000 -0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.674 ( -0.000 0.000 0.000) 0.000 1.975 ( 0.000 -0.000 0.000) 0.000 1.975 ( -0.000 -0.000 0.000) 0.000 1.975 ( -0.000 0.000 0.000) 0.000 1.985 ( -0.000 -0.000 0.000) 0.000 1.985 ( -0.000 -0.000 0.000) 0.000 1.985 ( 0.000 -0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 -0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.394 ( -0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.423 ( -0.000 -0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.463 ( 0.000 0.000 0.000) 0.000 2.463 ( 0.000 -0.000 0.000) 0.000 2.463 ( -0.000 -0.000 0.000) 0.000 2.493 ( -0.000 0.000 0.000) 0.000 2.493 ( 0.000 -0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 -0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.589 ( -0.000 -0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.589 ( -0.000 -0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 -0.000 0.000) 0.000 2.642 ( 0.000 -0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.662 ( -0.000 -0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 -0.000 0.000) 0.000 2.733 ( -0.000 -0.000 0.000) 0.000 2.733 ( -0.000 -0.000 0.000) 0.000 2.733 ( -0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 -0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.880 ( -0.000 -0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.015 ( -0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.172 ( -0.000 -0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 -0.000 0.000) 0.000 3.187 ( -0.000 -0.000 0.000) 0.000 3.187 ( -0.000 -0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.331 ( -0.000 -0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.359 ( -0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 -0.000 0.000) 0.000 3.372 ( 0.000 -0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.480 ( -0.000 0.000 0.000) 0.000 3.606 ( 0.000 -0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.625 ( -0.000 -0.000 0.000) 0.000 3.625 ( 0.000 -0.000 0.000) 0.000 3.672 ( -0.000 -0.000 0.000) 0.000 3.811 ( -0.000 -0.000 0.000) 0.000 3.811 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 -0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.490 ( -0.000 -0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.544 ( 0.000 0.000 0.000) 0.000 4.544 ( -0.000 -0.000 0.000) 0.000 4.544 ( 0.000 -0.000 0.000) 0.000 4.618 ( -0.000 0.000 0.000) 0.000 4.618 ( 0.000 0.000 0.000) 0.000 4.618 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 4.765 ( -0.000 0.000 0.000) 0.000 4.765 ( -0.000 -0.000 0.000) 0.000 4.796 ( -0.000 0.000 0.000) 0.000 4.796 ( -0.000 -0.000 0.000) 0.000 4.796 ( -0.000 -0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 -0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.811 ( -0.000 0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.841 ( 0.000 0.000 0.000) 0.000 4.841 ( -0.000 0.000 0.000) 0.000 4.841 ( 0.000 -0.000 0.000) 0.000 4.872 ( -0.000 -0.000 0.000) 0.000 4.872 ( 0.000 0.000 0.000) 0.000 4.872 ( 0.000 0.000 0.000) 0.000 4.923 ( -0.000 -0.000 0.000) 0.000 4.923 ( 0.000 0.000 0.000) 0.000 4.943 ( 0.000 0.000 0.000) 0.000 4.943 ( -0.000 0.000 0.000) 0.000 4.943 ( 0.000 0.000 0.000) 0.000 4.991 ( 0.000 0.000 0.000) 0.000 4.991 ( 0.000 -0.000 0.000) 0.000 4.991 ( 0.000 0.000 0.000) 0.000 4.993 ( -0.000 -0.000 0.000) 0.000 4.993 ( 0.000 0.000 0.000) 0.000 4.993 ( -0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.063 ( -0.000 0.000 0.000) 0.000 5.063 ( -0.000 -0.000 0.000) 0.000 5.063 ( -0.000 -0.000 0.000) 0.000 5.170 ( 0.000 0.000 0.000) 0.000 5.170 ( 0.000 0.000 0.000) 0.000 5.170 ( -0.000 0.000 0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.253 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 -0.000 0.000) 0.000 5.602 ( -0.000 -0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.852 ( 0.000 0.000 0.000) 0.000 5.852 ( -0.000 -0.000 0.000) 0.000 5.856 ( -0.000 -0.000 0.000) 0.000 5.856 ( 0.000 -0.000 0.000) 0.000 5.856 ( -0.000 -0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 5.986 ( 0.000 0.000 0.000) 0.000 5.986 ( 0.000 0.000 0.000) 0.000 6.037 ( 0.000 0.000 0.000) 0.000 6.059 ( -0.000 -0.000 0.000) 0.000 6.059 ( 0.000 -0.000 0.000) 0.000 6.078 ( -0.000 0.000 0.000) 0.000 6.078 ( 0.000 0.000 0.000) 0.000 6.078 ( -0.000 -0.000 0.000) 0.000 6.217 ( 0.000 -0.000 0.000) 0.000 6.275 ( 0.000 -0.000 0.000) 0.000 6.275 ( 0.000 0.000 0.000) 0.000 6.275 ( -0.000 -0.000 0.000) 0.000 6.379 ( -0.000 -0.000 0.000) 0.000 6.379 ( 0.000 -0.000 0.000) 0.000 6.389 ( 0.000 -0.000 0.000) 0.000 6.389 ( -0.000 -0.000 0.000) 0.000 6.389 ( 0.000 0.000 0.000) 0.000 6.411 ( 0.000 0.000 0.000) 0.000 6.411 ( -0.000 -0.000 0.000) 0.000 6.411 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 -0.000 0.000) 0.000 6.601 ( 0.000 0.000 0.000) 0.000 6.601 ( -0.000 -0.000 0.000) 0.000 6.613 ( 0.000 0.000 0.000) 0.000 6.613 ( 0.000 0.000 0.000) 0.000 6.613 ( 0.000 0.000 0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 6.752 ( 0.000 0.000 0.000) 0.000 9.511 ( 0.000 -0.000 0.000) 0.000 9.511 ( -0.000 -0.000 0.000) 0.000 9.511 ( 0.000 0.000 0.000) 0.000 9.629 ( 0.000 0.000 0.000) 0.000 9.629 ( 0.000 -0.000 0.000) 0.000 9.629 ( 0.000 0.000 0.000) 0.000 9.654 ( 0.000 0.000 0.000) 0.000 9.691 ( 0.000 0.000 0.000) 0.000 9.691 ( 0.000 0.000 0.000) 0.000 9.691 ( 0.000 0.000 0.000) 0.000 9.714 ( 0.000 -0.000 0.000) 0.000 9.714 ( 0.000 -0.000 0.000) 0.000 9.741 ( -0.000 -0.000 0.000) 0.000 9.741 ( 0.000 0.000 0.000) 0.000 9.741 ( 0.000 0.000 0.000) 0.000 9.786 ( 0.000 0.000 0.000) 0.000 9.827 ( 0.000 0.000 0.000) 0.000 9.827 ( -0.000 -0.000 0.000) 0.000 9.827 ( -0.000 -0.000 0.000) 0.000 9.888 ( -0.000 -0.000 0.000) 0.000 9.888 ( 0.000 0.000 0.000) 0.000 9.974 ( 0.000 0.000 0.000) 0.000 9.974 ( -0.000 -0.000 0.000) 0.000 9.974 ( 0.000 0.000 0.000) 0.000 9.992 ( 0.000 -0.000 0.000) 0.000 9.992 ( 0.000 0.000 0.000) 0.000 9.992 ( 0.000 0.000 0.000) 0.000 9.997 ( 0.000 0.000 0.000) 0.000 10.038 ( -0.000 0.000 0.000) 0.000 10.269 ( -0.000 -0.000 0.000) 0.000 10.269 ( 0.000 0.000 0.000) 0.000 10.269 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= 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 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 25.729 0.000 0.000) 25.729 0.529 ( 25.729 0.000 0.000) 25.729 1.013 ( 49.099 0.000 0.000) 49.099 1.445 ( -17.781 0.000 0.000) 17.781 1.445 ( -17.781 0.000 0.000) 17.781 1.757 ( 7.211 0.000 0.000) 7.211 1.757 ( 7.211 0.000 0.000) 7.211 1.792 ( 10.415 0.000 0.000) 10.415 1.818 ( 13.170 0.000 0.000) 13.170 1.974 ( 4.643 0.000 0.000) 4.643 1.974 ( 4.643 0.000 0.000) 4.643 2.021 ( 3.265 0.000 0.000) 3.265 2.028 ( 4.879 0.000 0.000) 4.879 2.130 ( 1.953 0.000 0.000) 1.953 2.130 ( 1.953 0.000 0.000) 1.953 2.232 ( -2.337 0.000 0.000) 2.337 2.232 ( -2.337 0.000 0.000) 2.337 2.238 ( -4.867 0.000 0.000) 4.867 2.317 ( -6.692 0.000 0.000) 6.692 2.335 ( -6.435 0.000 0.000) 6.435 2.351 ( -5.786 0.000 0.000) 5.786 2.351 ( -5.786 0.000 0.000) 5.786 2.382 ( -5.512 0.000 0.000) 5.512 2.417 ( -3.393 0.000 0.000) 3.393 2.445 ( -0.553 0.000 0.000) 0.553 2.445 ( -0.553 0.000 0.000) 0.553 2.467 ( 1.777 0.000 0.000) 1.777 2.494 ( -3.719 0.000 0.000) 3.719 2.510 ( -3.743 0.000 0.000) 3.743 2.510 ( -3.743 0.000 0.000) 3.743 2.535 ( -2.795 0.000 0.000) 2.795 2.538 ( -2.111 0.000 0.000) 2.111 2.538 ( -2.111 0.000 0.000) 2.111 2.543 ( 0.680 0.000 0.000) 0.680 2.590 ( 0.763 0.000 0.000) 0.763 2.590 ( 0.763 0.000 0.000) 0.763 2.591 ( -0.195 0.000 0.000) 0.195 2.613 ( -3.688 0.000 0.000) 3.688 2.618 ( -3.243 0.000 0.000) 3.243 2.618 ( -3.243 0.000 0.000) 3.243 2.641 ( 5.354 0.000 0.000) 5.354 2.642 ( -0.161 0.000 0.000) 0.161 2.646 ( -1.071 0.000 0.000) 1.071 2.646 ( -1.071 0.000 0.000) 1.071 2.689 ( 3.917 0.000 0.000) 3.917 2.706 ( -2.781 0.000 0.000) 2.781 2.707 ( -0.477 0.000 0.000) 0.477 2.718 ( -1.595 0.000 0.000) 1.595 2.718 ( -1.595 0.000 0.000) 1.595 2.762 ( 1.511 0.000 0.000) 1.511 2.762 ( 1.511 0.000 0.000) 1.511 2.774 ( -0.828 0.000 0.000) 0.828 2.811 ( 1.213 0.000 0.000) 1.213 2.811 ( 1.213 0.000 0.000) 1.213 2.827 ( 5.458 0.000 0.000) 5.458 2.829 ( -3.537 0.000 0.000) 3.537 2.884 ( -15.435 0.000 0.000) 15.435 2.923 ( 5.794 0.000 0.000) 5.794 2.926 ( -16.733 0.000 0.000) 16.733 2.953 ( 5.176 0.000 0.000) 5.176 2.953 ( 5.176 0.000 0.000) 5.176 2.996 ( -1.788 0.000 0.000) 1.788 3.037 ( 1.654 0.000 0.000) 1.654 3.059 ( -7.954 0.000 0.000) 7.954 3.161 ( -1.478 0.000 0.000) 1.478 3.161 ( -1.478 0.000 0.000) 1.478 3.202 ( -1.801 0.000 0.000) 1.801 3.225 ( 3.412 0.000 0.000) 3.412 3.225 ( 3.412 0.000 0.000) 3.412 3.261 ( 2.724 0.000 0.000) 2.724 3.279 ( -2.178 0.000 0.000) 2.178 3.314 ( -0.765 0.000 0.000) 0.765 3.332 ( -1.584 0.000 0.000) 1.584 3.332 ( -1.584 0.000 0.000) 1.584 3.400 ( 2.497 0.000 0.000) 2.497 3.405 ( 3.350 0.000 0.000) 3.350 3.434 ( 4.086 0.000 0.000) 4.086 3.434 ( 4.086 0.000 0.000) 4.086 3.493 ( 3.090 0.000 0.000) 3.090 3.493 ( 3.090 0.000 0.000) 3.090 3.546 ( 4.713 0.000 0.000) 4.713 3.568 ( 1.949 0.000 0.000) 1.949 3.613 ( -1.158 0.000 0.000) 1.158 3.613 ( -1.158 0.000 0.000) 1.158 3.648 ( 0.767 0.000 0.000) 0.767 3.684 ( 1.591 0.000 0.000) 1.591 3.727 ( -3.062 0.000 0.000) 3.062 3.805 ( 2.653 0.000 0.000) 2.653 3.839 ( 0.448 0.000 0.000) 0.448 3.867 ( -2.454 0.000 0.000) 2.454 3.932 ( 3.684 0.000 0.000) 3.684 4.064 ( -2.696 0.000 0.000) 2.696 4.139 ( -0.273 0.000 0.000) 0.273 4.218 ( 0.757 0.000 0.000) 0.757 4.218 ( 0.757 0.000 0.000) 0.757 4.251 ( 0.892 0.000 0.000) 0.892 4.502 ( 1.189 0.000 0.000) 1.189 4.502 ( 1.189 0.000 0.000) 1.189 4.535 ( 4.225 0.000 0.000) 4.225 4.547 ( -0.325 0.000 0.000) 0.325 4.547 ( -0.325 0.000 0.000) 0.325 4.597 ( 2.724 0.000 0.000) 2.724 4.601 ( -0.232 0.000 0.000) 0.232 4.601 ( -0.232 0.000 0.000) 0.232 4.639 ( 2.832 0.000 0.000) 2.832 4.724 ( -4.024 0.000 0.000) 4.024 4.724 ( -4.024 0.000 0.000) 4.024 4.724 ( -4.228 0.000 0.000) 4.228 4.731 ( -3.123 0.000 0.000) 3.123 4.746 ( -2.781 0.000 0.000) 2.781 4.746 ( -2.781 0.000 0.000) 2.781 4.778 ( -1.846 0.000 0.000) 1.846 4.797 ( -2.387 0.000 0.000) 2.387 4.831 ( 1.837 0.000 0.000) 1.837 4.831 ( 1.837 0.000 0.000) 1.837 4.852 ( 0.844 0.000 0.000) 0.844 4.852 ( 0.844 0.000 0.000) 0.844 4.860 ( -0.049 0.000 0.000) 0.049 4.897 ( -0.518 0.000 0.000) 0.518 4.899 ( -0.442 0.000 0.000) 0.442 4.899 ( -0.442 0.000 0.000) 0.442 4.904 ( 3.307 0.000 0.000) 3.307 4.919 ( -0.678 0.000 0.000) 0.678 4.933 ( -2.266 0.000 0.000) 2.266 4.953 ( 0.960 0.000 0.000) 0.960 4.953 ( 0.960 0.000 0.000) 0.960 4.968 ( 0.722 0.000 0.000) 0.722 4.975 ( -0.186 0.000 0.000) 0.186 4.975 ( -0.186 0.000 0.000) 0.186 4.998 ( 0.760 0.000 0.000) 0.760 4.998 ( 0.760 0.000 0.000) 0.760 5.015 ( 1.602 0.000 0.000) 1.602 5.019 ( 1.364 0.000 0.000) 1.364 5.035 ( -2.706 0.000 0.000) 2.706 5.085 ( 1.265 0.000 0.000) 1.265 5.085 ( 1.265 0.000 0.000) 1.265 5.114 ( 3.934 0.000 0.000) 3.934 5.155 ( -0.816 0.000 0.000) 0.816 5.155 ( -0.816 0.000 0.000) 0.816 5.191 ( 0.466 0.000 0.000) 0.466 5.204 ( 0.226 0.000 0.000) 0.226 5.204 ( 0.226 0.000 0.000) 0.226 5.277 ( 3.605 0.000 0.000) 3.605 5.482 ( -3.965 0.000 0.000) 3.965 5.585 ( -1.321 0.000 0.000) 1.321 5.585 ( -1.321 0.000 0.000) 1.321 5.623 ( 1.998 0.000 0.000) 1.998 5.785 ( -5.531 0.000 0.000) 5.531 5.859 ( 0.867 0.000 0.000) 0.867 5.860 ( 0.297 0.000 0.000) 0.297 5.860 ( 0.297 0.000 0.000) 0.297 5.865 ( 1.122 0.000 0.000) 1.122 5.931 ( -2.472 0.000 0.000) 2.472 5.971 ( -2.111 0.000 0.000) 2.111 5.981 ( 0.952 0.000 0.000) 0.952 5.981 ( 0.952 0.000 0.000) 0.952 6.015 ( 1.284 0.000 0.000) 1.284 6.032 ( -2.047 0.000 0.000) 2.047 6.057 ( 1.757 0.000 0.000) 1.757 6.099 ( 1.942 0.000 0.000) 1.942 6.099 ( 1.942 0.000 0.000) 1.942 6.099 ( 2.399 0.000 0.000) 2.399 6.135 ( -3.153 0.000 0.000) 3.153 6.257 ( -1.889 0.000 0.000) 1.889 6.257 ( -1.889 0.000 0.000) 1.889 6.257 ( -5.923 0.000 0.000) 5.923 6.362 ( -2.116 0.000 0.000) 2.116 6.362 ( -2.116 0.000 0.000) 2.116 6.365 ( 4.377 0.000 0.000) 4.377 6.401 ( 2.444 0.000 0.000) 2.444 6.411 ( 0.102 0.000 0.000) 0.102 6.411 ( 0.102 0.000 0.000) 0.102 6.448 ( 3.237 0.000 0.000) 3.237 6.466 ( 2.144 0.000 0.000) 2.144 6.534 ( -3.710 0.000 0.000) 3.710 6.588 ( -2.341 0.000 0.000) 2.341 6.608 ( 0.621 0.000 0.000) 0.621 6.608 ( 0.621 0.000 0.000) 0.621 6.619 ( 0.368 0.000 0.000) 0.368 6.619 ( 0.368 0.000 0.000) 0.368 6.702 ( 4.384 0.000 0.000) 4.384 6.705 ( 2.852 0.000 0.000) 2.852 6.760 ( 0.760 0.000 0.000) 0.760 6.912 ( -3.294 0.000 0.000) 3.294 9.519 ( 0.646 0.000 0.000) 0.646 9.519 ( 0.646 0.000 0.000) 0.646 9.562 ( 1.732 0.000 0.000) 1.732 9.625 ( -0.310 0.000 0.000) 0.310 9.625 ( -0.310 0.000 0.000) 0.310 9.643 ( -1.207 0.000 0.000) 1.207 9.698 ( 0.779 0.000 0.000) 0.779 9.698 ( 0.779 0.000 0.000) 0.779 9.699 ( -0.655 0.000 0.000) 0.655 9.710 ( -0.421 0.000 0.000) 0.421 9.710 ( 1.674 0.000 0.000) 1.674 9.743 ( -0.199 0.000 0.000) 0.199 9.743 ( -0.199 0.000 0.000) 0.199 9.752 ( 0.649 0.000 0.000) 0.649 9.775 ( -0.861 0.000 0.000) 0.861 9.797 ( -1.644 0.000 0.000) 1.644 9.820 ( -0.141 0.000 0.000) 0.141 9.820 ( -0.141 0.000 0.000) 0.141 9.830 ( 1.354 0.000 0.000) 1.354 9.886 ( -0.398 0.000 0.000) 0.398 9.911 ( 1.503 0.000 0.000) 1.503 9.921 ( -2.537 0.000 0.000) 2.537 9.921 ( -2.537 0.000 0.000) 2.537 9.963 ( -1.038 0.000 0.000) 1.038 9.999 ( 0.193 0.000 0.000) 0.193 10.026 ( -1.000 0.000 0.000) 1.000 10.066 ( 4.416 0.000 0.000) 4.416 10.066 ( 4.416 0.000 0.000) 4.416 10.239 ( -2.767 0.000 0.000) 2.767 10.239 ( -2.767 0.000 0.000) 2.767 10.305 ( 3.326 0.000 0.000) 3.326 10.462 ( -2.877 0.000 0.000) 2.877 ======================= Grid point 2 (3/10) ======================= 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 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 0.000 0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.040 ( -0.000 0.000 0.000) 0.000 1.040 ( -0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.904 ( -26.658 0.000 0.000) 26.658 1.904 ( 26.658 0.000 0.000) 26.658 2.021 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.062 ( -2.369 0.000 0.000) 2.369 2.062 ( 2.369 0.000 0.000) 2.369 2.096 ( -8.085 0.000 0.000) 8.085 2.096 ( 8.085 0.000 0.000) 8.085 2.117 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.185 ( -6.215 0.000 0.000) 6.215 2.185 ( 6.215 0.000 0.000) 6.215 2.241 ( -4.993 0.000 0.000) 4.993 2.241 ( 4.993 0.000 0.000) 4.993 2.371 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.413 ( -1.290 0.000 0.000) 1.290 2.413 ( 1.290 0.000 0.000) 1.290 2.415 ( -0.000 0.000 0.000) 0.000 2.415 ( -0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.514 ( -0.841 0.000 0.000) 0.841 2.514 ( 0.841 0.000 0.000) 0.841 2.542 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.577 ( -1.590 0.000 0.000) 1.590 2.577 ( 1.590 0.000 0.000) 1.590 2.617 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.633 ( 0.000 0.000 0.000) 0.000 2.633 ( 0.000 0.000 0.000) 0.000 2.647 ( -0.279 0.000 0.000) 0.279 2.647 ( 0.279 0.000 0.000) 0.279 2.696 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.712 ( -2.545 0.000 0.000) 2.545 2.712 ( 2.545 0.000 0.000) 2.545 2.750 ( -1.546 0.000 0.000) 1.546 2.750 ( 1.546 0.000 0.000) 1.546 2.784 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.793 ( -2.098 0.000 0.000) 2.098 2.793 ( 2.098 0.000 0.000) 2.098 2.823 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 2.851 ( -7.042 0.000 0.000) 7.042 2.851 ( 7.042 0.000 0.000) 7.042 2.939 ( -4.171 0.000 0.000) 4.171 2.939 ( 4.171 0.000 0.000) 4.171 3.023 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.055 ( -2.388 0.000 0.000) 2.388 3.055 ( 2.388 0.000 0.000) 2.388 3.134 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.196 ( -3.242 0.000 0.000) 3.242 3.196 ( 3.242 0.000 0.000) 3.242 3.288 ( -0.000 0.000 0.000) 0.000 3.288 ( -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 3.303 ( -1.012 0.000 0.000) 1.012 3.303 ( 1.012 0.000 0.000) 1.012 3.443 ( -0.518 0.000 0.000) 0.518 3.443 ( 0.518 0.000 0.000) 0.518 3.490 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.528 ( -0.000 0.000 0.000) 0.000 3.528 ( -0.000 0.000 0.000) 0.000 3.594 ( 0.000 0.000 0.000) 0.000 3.594 ( 0.000 0.000 0.000) 0.000 3.601 ( -0.313 0.000 0.000) 0.313 3.601 ( 0.313 0.000 0.000) 0.313 3.656 ( -0.611 0.000 0.000) 0.611 3.656 ( 0.611 0.000 0.000) 0.611 3.758 ( -5.286 0.000 0.000) 5.286 3.758 ( 5.286 0.000 0.000) 5.286 3.842 ( -0.598 0.000 0.000) 0.598 3.842 ( 0.598 0.000 0.000) 0.598 4.008 ( -3.283 0.000 0.000) 3.283 4.008 ( 3.283 0.000 0.000) 3.283 4.195 ( -4.772 0.000 0.000) 4.772 4.195 ( 4.772 0.000 0.000) 4.772 4.229 ( 0.000 0.000 0.000) 0.000 4.229 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.539 ( 0.000 0.000 0.000) 0.000 4.539 ( 0.000 0.000 0.000) 0.000 4.622 ( -3.287 0.000 0.000) 3.287 4.622 ( 3.287 0.000 0.000) 3.287 4.633 ( -0.000 0.000 0.000) 0.000 4.633 ( -0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.662 ( -0.981 0.000 0.000) 0.981 4.662 ( 0.981 0.000 0.000) 0.981 4.714 ( 0.000 0.000 0.000) 0.000 4.714 ( 0.000 0.000 0.000) 0.000 4.751 ( -2.109 0.000 0.000) 2.109 4.751 ( 2.109 0.000 0.000) 2.109 4.793 ( -5.742 0.000 0.000) 5.742 4.793 ( 5.742 0.000 0.000) 5.742 4.853 ( 0.000 0.000 0.000) 0.000 4.853 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 4.891 ( -1.442 0.000 0.000) 1.442 4.891 ( 1.442 0.000 0.000) 1.442 4.955 ( 0.000 0.000 0.000) 0.000 4.955 ( 0.000 0.000 0.000) 0.000 4.956 ( -0.113 0.000 0.000) 0.113 4.956 ( 0.113 0.000 0.000) 0.113 4.966 ( -1.666 0.000 0.000) 1.666 4.966 ( 1.666 0.000 0.000) 1.666 4.978 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 5.015 ( 0.000 0.000 0.000) 0.000 5.015 ( 0.000 0.000 0.000) 0.000 5.036 ( -0.023 0.000 0.000) 0.023 5.036 ( 0.023 0.000 0.000) 0.023 5.095 ( 0.000 0.000 0.000) 0.000 5.095 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.174 ( -1.894 0.000 0.000) 1.894 5.174 ( 1.894 0.000 0.000) 1.894 5.202 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.382 ( -5.676 0.000 0.000) 5.676 5.382 ( 5.676 0.000 0.000) 5.676 5.569 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 5.684 ( -4.092 0.000 0.000) 4.092 5.684 ( 4.092 0.000 0.000) 4.092 5.864 ( 0.000 0.000 0.000) 0.000 5.864 ( 0.000 0.000 0.000) 0.000 5.892 ( -1.538 0.000 0.000) 1.538 5.892 ( 1.538 0.000 0.000) 1.538 5.900 ( -3.416 0.000 0.000) 3.416 5.900 ( 3.416 0.000 0.000) 3.416 5.994 ( 0.000 0.000 0.000) 0.000 5.994 ( 0.000 0.000 0.000) 0.000 6.021 ( -0.313 0.000 0.000) 0.313 6.021 ( 0.313 0.000 0.000) 0.313 6.095 ( -1.634 0.000 0.000) 1.634 6.095 ( 1.634 0.000 0.000) 1.634 6.132 ( 0.000 0.000 0.000) 0.000 6.132 ( 0.000 0.000 0.000) 0.000 6.156 ( -3.854 0.000 0.000) 3.854 6.156 ( 3.854 0.000 0.000) 3.854 6.222 ( 0.000 0.000 0.000) 0.000 6.222 ( 0.000 0.000 0.000) 0.000 6.335 ( 0.000 0.000 0.000) 0.000 6.335 ( 0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 6.428 ( -1.264 0.000 0.000) 1.264 6.428 ( 1.264 0.000 0.000) 1.264 6.485 ( -0.668 0.000 0.000) 0.668 6.485 ( 0.668 0.000 0.000) 0.668 6.523 ( -3.865 0.000 0.000) 3.865 6.523 ( 3.865 0.000 0.000) 3.865 6.619 ( -0.000 0.000 0.000) 0.000 6.619 ( -0.000 0.000 0.000) 0.000 6.620 ( 0.000 0.000 0.000) 0.000 6.620 ( 0.000 0.000 0.000) 0.000 6.742 ( -0.700 0.000 0.000) 0.700 6.742 ( 0.700 0.000 0.000) 0.700 6.824 ( -5.079 0.000 0.000) 5.079 6.824 ( 5.079 0.000 0.000) 5.079 9.528 ( 0.000 0.000 0.000) 0.000 9.528 ( 0.000 0.000 0.000) 0.000 9.605 ( -2.304 0.000 0.000) 2.304 9.605 ( 2.304 0.000 0.000) 2.304 9.621 ( 0.000 0.000 0.000) 0.000 9.621 ( 0.000 0.000 0.000) 0.000 9.699 ( -0.472 0.000 0.000) 0.472 9.699 ( 0.472 0.000 0.000) 0.472 9.718 ( 0.000 0.000 0.000) 0.000 9.718 ( 0.000 0.000 0.000) 0.000 9.728 ( 0.000 0.000 0.000) 0.000 9.728 ( 0.000 0.000 0.000) 0.000 9.751 ( -2.070 0.000 0.000) 2.070 9.751 ( 2.070 0.000 0.000) 2.070 9.764 ( -0.766 0.000 0.000) 0.766 9.764 ( 0.766 0.000 0.000) 0.766 9.826 ( 0.000 0.000 0.000) 0.000 9.826 ( 0.000 0.000 0.000) 0.000 9.865 ( -1.647 0.000 0.000) 1.647 9.865 ( 1.647 0.000 0.000) 1.647 9.889 ( 0.000 0.000 0.000) 0.000 9.889 ( 0.000 0.000 0.000) 0.000 9.938 ( -1.272 0.000 0.000) 1.272 9.938 ( 1.272 0.000 0.000) 1.272 10.007 ( -0.717 0.000 0.000) 0.717 10.007 ( 0.717 0.000 0.000) 0.717 10.140 ( 0.000 0.000 0.000) 0.000 10.140 ( 0.000 0.000 0.000) 0.000 10.181 ( 0.000 0.000 0.000) 0.000 10.181 ( 0.000 0.000 0.000) 0.000 10.387 ( -4.307 0.000 0.000) 4.307 10.387 ( 4.307 0.000 0.000) 4.307 ======================= Grid point 6 (4/10) ======================= 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 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 18.189 18.189 0.000) 25.723 0.848 ( 20.088 20.088 0.000) 28.409 1.354 ( 31.806 31.806 0.000) 44.980 1.524 ( -3.766 -3.766 0.000) 5.326 1.548 ( -3.949 -3.949 0.000) 5.585 1.574 ( -3.303 -3.303 0.000) 4.671 1.619 ( 0.253 0.253 0.000) 0.358 1.789 ( 5.130 5.130 0.000) 7.255 1.948 ( 9.796 9.796 0.000) 13.853 1.973 ( 1.845 1.845 0.000) 2.609 2.012 ( -7.982 -7.982 0.000) 11.288 2.048 ( 5.987 5.987 0.000) 8.468 2.099 ( -3.281 -3.281 0.000) 4.640 2.137 ( 2.037 2.037 0.000) 2.880 2.148 ( 1.915 1.915 0.000) 2.708 2.197 ( 1.571 1.571 0.000) 2.221 2.200 ( -6.403 -6.403 0.000) 9.055 2.248 ( 2.715 2.715 0.000) 3.840 2.258 ( 1.067 1.067 0.000) 1.509 2.293 ( -4.174 -4.174 0.000) 5.903 2.331 ( -3.667 -3.667 0.000) 5.186 2.353 ( -1.084 -1.084 0.000) 1.533 2.357 ( -3.211 -3.211 0.000) 4.541 2.394 ( -0.764 -0.764 0.000) 1.081 2.403 ( -2.628 -2.628 0.000) 3.717 2.416 ( -2.687 -2.687 0.000) 3.800 2.450 ( -2.531 -2.531 0.000) 3.580 2.461 ( -0.550 -0.550 0.000) 0.778 2.482 ( -0.355 -0.355 0.000) 0.503 2.496 ( -2.937 -2.937 0.000) 4.153 2.502 ( -0.917 -0.917 0.000) 1.297 2.534 ( -1.642 -1.642 0.000) 2.322 2.556 ( -1.433 -1.433 0.000) 2.027 2.562 ( -1.164 -1.164 0.000) 1.646 2.567 ( -2.163 -2.163 0.000) 3.059 2.572 ( -0.657 -0.657 0.000) 0.929 2.576 ( -0.097 -0.097 0.000) 0.137 2.586 ( -0.258 -0.258 0.000) 0.365 2.604 ( 0.283 0.283 0.000) 0.400 2.628 ( 0.319 0.319 0.000) 0.452 2.638 ( 0.767 0.767 0.000) 1.085 2.657 ( 0.046 0.046 0.000) 0.065 2.674 ( -1.555 -1.555 0.000) 2.199 2.684 ( 0.773 0.773 0.000) 1.094 2.693 ( -0.533 -0.533 0.000) 0.753 2.695 ( -0.219 -0.219 0.000) 0.310 2.707 ( 1.097 1.097 0.000) 1.551 2.721 ( -0.748 -0.748 0.000) 1.058 2.729 ( -0.267 -0.267 0.000) 0.377 2.742 ( 0.941 0.941 0.000) 1.331 2.759 ( -2.145 -2.145 0.000) 3.033 2.770 ( 0.820 0.820 0.000) 1.160 2.797 ( 1.234 1.234 0.000) 1.745 2.815 ( 2.012 2.012 0.000) 2.846 2.825 ( 0.053 0.053 0.000) 0.075 2.877 ( -1.917 -1.917 0.000) 2.711 2.888 ( -1.138 -1.138 0.000) 1.610 2.915 ( 2.033 2.033 0.000) 2.875 2.935 ( -1.048 -1.048 0.000) 1.482 2.947 ( -2.318 -2.318 0.000) 3.278 2.953 ( -8.038 -8.038 0.000) 11.368 2.967 ( -6.276 -6.276 0.000) 8.876 2.999 ( -4.161 -4.161 0.000) 5.885 3.054 ( -0.008 -0.008 0.000) 0.011 3.058 ( 3.926 3.926 0.000) 5.553 3.091 ( -2.270 -2.270 0.000) 3.210 3.177 ( -0.862 -0.862 0.000) 1.219 3.227 ( -1.754 -1.754 0.000) 2.480 3.238 ( 1.186 1.186 0.000) 1.677 3.253 ( -1.041 -1.041 0.000) 1.472 3.272 ( 0.528 0.528 0.000) 0.746 3.285 ( -0.068 -0.068 0.000) 0.096 3.344 ( 1.546 1.546 0.000) 2.186 3.358 ( 1.721 1.721 0.000) 2.434 3.387 ( 1.345 1.345 0.000) 1.903 3.428 ( 2.710 2.710 0.000) 3.832 3.443 ( 1.640 1.640 0.000) 2.319 3.448 ( 0.599 0.599 0.000) 0.847 3.474 ( 2.981 2.981 0.000) 4.215 3.528 ( 3.050 3.050 0.000) 4.314 3.544 ( -4.984 -4.984 0.000) 7.048 3.581 ( 3.233 3.233 0.000) 4.572 3.603 ( -0.447 -0.447 0.000) 0.632 3.664 ( 1.908 1.908 0.000) 2.698 3.678 ( -0.305 -0.305 0.000) 0.432 3.702 ( 1.663 1.663 0.000) 2.352 3.782 ( 0.187 0.187 0.000) 0.264 3.809 ( 2.381 2.381 0.000) 3.368 3.837 ( 0.349 0.349 0.000) 0.494 3.878 ( -0.828 -0.828 0.000) 1.171 3.929 ( 0.960 0.960 0.000) 1.358 4.032 ( -1.871 -1.871 0.000) 2.647 4.089 ( -3.634 -3.634 0.000) 5.139 4.180 ( -1.645 -1.645 0.000) 2.327 4.232 ( 1.037 1.037 0.000) 1.466 4.300 ( 1.187 1.187 0.000) 1.678 4.525 ( 1.873 1.873 0.000) 2.649 4.537 ( 2.271 2.271 0.000) 3.212 4.561 ( 2.009 2.009 0.000) 2.841 4.564 ( 1.407 1.407 0.000) 1.989 4.567 ( -0.053 -0.053 0.000) 0.075 4.580 ( -0.519 -0.519 0.000) 0.735 4.583 ( -0.407 -0.407 0.000) 0.576 4.629 ( 1.678 1.678 0.000) 2.373 4.640 ( 2.746 2.746 0.000) 3.883 4.699 ( -1.748 -1.748 0.000) 2.472 4.716 ( -0.673 -0.673 0.000) 0.951 4.725 ( -1.261 -1.261 0.000) 1.784 4.738 ( -0.872 -0.872 0.000) 1.233 4.743 ( -0.789 -0.789 0.000) 1.115 4.762 ( -1.286 -1.286 0.000) 1.819 4.767 ( -2.045 -2.045 0.000) 2.893 4.773 ( -0.716 -0.716 0.000) 1.012 4.788 ( -0.703 -0.703 0.000) 0.995 4.798 ( -0.449 -0.449 0.000) 0.634 4.826 ( -0.682 -0.682 0.000) 0.965 4.829 ( -0.714 -0.714 0.000) 1.009 4.841 ( -1.115 -1.115 0.000) 1.577 4.870 ( -0.665 -0.665 0.000) 0.941 4.887 ( -0.769 -0.769 0.000) 1.088 4.912 ( 0.109 0.109 0.000) 0.154 4.915 ( -0.352 -0.352 0.000) 0.497 4.924 ( -1.924 -1.924 0.000) 2.721 4.939 ( 1.102 1.102 0.000) 1.558 4.950 ( 0.950 0.950 0.000) 1.344 4.973 ( 0.860 0.860 0.000) 1.217 4.976 ( 0.023 0.023 0.000) 0.033 4.980 ( 1.232 1.232 0.000) 1.742 4.993 ( 1.098 1.098 0.000) 1.552 5.014 ( 1.398 1.398 0.000) 1.977 5.019 ( 1.602 1.602 0.000) 2.266 5.027 ( -0.145 -0.145 0.000) 0.205 5.040 ( 0.683 0.683 0.000) 0.967 5.052 ( -0.307 -0.307 0.000) 0.434 5.070 ( -1.135 -1.135 0.000) 1.606 5.085 ( 1.296 1.296 0.000) 1.833 5.118 ( 1.257 1.257 0.000) 1.778 5.145 ( -0.567 -0.567 0.000) 0.802 5.181 ( 1.279 1.279 0.000) 1.808 5.183 ( -0.133 -0.133 0.000) 0.188 5.224 ( 0.378 0.378 0.000) 0.535 5.237 ( 1.580 1.580 0.000) 2.234 5.270 ( 0.912 0.912 0.000) 1.290 5.444 ( -3.730 -3.730 0.000) 5.276 5.570 ( -1.147 -1.147 0.000) 1.622 5.603 ( 0.303 0.303 0.000) 0.429 5.615 ( 0.790 0.790 0.000) 1.117 5.771 ( -3.108 -3.108 0.000) 4.395 5.788 ( -2.764 -2.764 0.000) 3.909 5.859 ( 0.139 0.139 0.000) 0.196 5.864 ( 0.666 0.666 0.000) 0.941 5.880 ( 0.889 0.889 0.000) 1.257 5.919 ( -1.429 -1.429 0.000) 2.021 5.934 ( -1.675 -1.675 0.000) 2.369 5.977 ( -1.233 -1.233 0.000) 1.744 5.978 ( -0.643 -0.643 0.000) 0.910 6.001 ( 0.883 0.883 0.000) 1.249 6.014 ( -1.539 -1.539 0.000) 2.176 6.040 ( -0.336 -0.336 0.000) 0.475 6.082 ( 0.726 0.726 0.000) 1.027 6.082 ( -2.001 -2.001 0.000) 2.830 6.125 ( 2.315 2.315 0.000) 3.273 6.190 ( 2.598 2.598 0.000) 3.675 6.231 ( -1.677 -1.677 0.000) 2.371 6.243 ( -1.338 -1.338 0.000) 1.892 6.294 ( -1.438 -1.438 0.000) 2.034 6.304 ( 0.187 0.187 0.000) 0.265 6.364 ( -0.359 -0.359 0.000) 0.508 6.386 ( -1.074 -1.074 0.000) 1.519 6.391 ( 1.974 1.974 0.000) 2.792 6.402 ( -0.664 -0.664 0.000) 0.940 6.449 ( 1.848 1.848 0.000) 2.614 6.462 ( 1.159 1.159 0.000) 1.639 6.490 ( 1.225 1.225 0.000) 1.732 6.520 ( -1.693 -1.693 0.000) 2.394 6.539 ( -2.135 -2.135 0.000) 3.019 6.591 ( -0.434 -0.434 0.000) 0.614 6.610 ( -0.650 -0.650 0.000) 0.920 6.643 ( 2.257 2.257 0.000) 3.192 6.651 ( 1.108 1.108 0.000) 1.566 6.730 ( 1.862 1.862 0.000) 2.634 6.734 ( 2.904 2.904 0.000) 4.106 6.781 ( 1.753 1.753 0.000) 2.480 6.914 ( -1.609 -1.609 0.000) 2.275 9.527 ( 0.566 0.566 0.000) 0.801 9.533 ( 0.989 0.989 0.000) 1.398 9.558 ( 0.545 0.545 0.000) 0.771 9.623 ( -0.211 -0.211 0.000) 0.298 9.624 ( -0.319 -0.319 0.000) 0.451 9.643 ( -0.245 -0.245 0.000) 0.347 9.676 ( -1.253 -1.253 0.000) 1.773 9.688 ( -0.295 -0.295 0.000) 0.417 9.694 ( 0.021 0.021 0.000) 0.030 9.717 ( -0.353 -0.353 0.000) 0.499 9.729 ( -0.987 -0.987 0.000) 1.396 9.740 ( 0.897 0.897 0.000) 1.268 9.756 ( -0.192 -0.192 0.000) 0.271 9.767 ( 2.103 2.103 0.000) 2.974 9.777 ( 1.511 1.511 0.000) 2.137 9.800 ( -0.003 -0.003 0.000) 0.004 9.803 ( -0.232 -0.232 0.000) 0.328 9.820 ( 1.058 1.058 0.000) 1.496 9.874 ( -1.314 -1.314 0.000) 1.858 9.875 ( -0.059 -0.059 0.000) 0.084 9.898 ( -0.932 -0.932 0.000) 1.318 9.921 ( 0.828 0.828 0.000) 1.170 9.926 ( 0.032 0.032 0.000) 0.045 9.953 ( -0.747 -0.747 0.000) 1.056 10.000 ( 0.171 0.171 0.000) 0.242 10.017 ( -0.763 -0.763 0.000) 1.079 10.071 ( 1.503 1.503 0.000) 2.126 10.107 ( 3.524 3.524 0.000) 4.983 10.211 ( -2.641 -2.641 0.000) 3.734 10.269 ( -0.109 -0.109 0.000) 0.154 10.275 ( 0.070 0.070 0.000) 0.099 10.422 ( -3.210 -3.210 0.000) 4.540 ======================= Grid point 7 (5/10) ======================= 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 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 0.000 11.616 0.000) 11.616 1.169 ( -0.000 11.789 0.000) 11.789 1.223 ( 0.000 17.011 0.000) 17.011 1.251 ( -0.000 16.737 0.000) 16.737 1.734 ( 0.000 -13.289 0.000) 13.289 1.788 ( -0.000 -14.984 0.000) 14.984 1.858 ( 0.000 -7.564 0.000) 7.564 1.885 ( 0.000 -6.383 0.000) 6.383 1.924 ( 0.000 -0.652 0.000) 0.652 2.022 ( 0.000 -0.450 0.000) 0.450 2.056 ( 0.000 1.922 0.000) 1.922 2.068 ( -0.000 7.423 0.000) 7.423 2.089 ( 0.000 2.862 0.000) 2.862 2.127 ( -0.000 7.047 0.000) 7.047 2.175 ( 0.000 3.073 0.000) 3.073 2.189 ( 0.000 2.169 0.000) 2.169 2.206 ( 0.000 6.156 0.000) 6.156 2.208 ( -0.000 5.918 0.000) 5.918 2.259 ( -0.000 3.608 0.000) 3.608 2.259 ( 0.000 -0.847 0.000) 0.847 2.279 ( 0.000 2.458 0.000) 2.458 2.284 ( 0.000 1.804 0.000) 1.804 2.308 ( 0.000 1.053 0.000) 1.053 2.355 ( 0.000 -2.574 0.000) 2.574 2.365 ( 0.000 0.251 0.000) 0.251 2.378 ( 0.000 -2.997 0.000) 2.997 2.403 ( 0.000 -1.535 0.000) 1.535 2.408 ( -0.000 0.087 0.000) 0.087 2.451 ( -0.000 0.363 0.000) 0.363 2.467 ( 0.000 -0.459 0.000) 0.459 2.476 ( 0.000 -0.725 0.000) 0.725 2.496 ( 0.000 -1.101 0.000) 1.101 2.504 ( 0.000 -2.140 0.000) 2.140 2.524 ( 0.000 -0.181 0.000) 0.181 2.554 ( 0.000 -4.227 0.000) 4.227 2.567 ( 0.000 -0.588 0.000) 0.588 2.577 ( 0.000 -2.382 0.000) 2.382 2.585 ( 0.000 1.433 0.000) 1.433 2.587 ( 0.000 -0.594 0.000) 0.594 2.593 ( 0.000 -0.772 0.000) 0.772 2.618 ( 0.000 2.293 0.000) 2.293 2.626 ( 0.000 0.747 0.000) 0.747 2.662 ( 0.000 -1.634 0.000) 1.634 2.667 ( 0.000 2.310 0.000) 2.310 2.674 ( -0.000 0.878 0.000) 0.878 2.684 ( 0.000 2.010 0.000) 2.010 2.724 ( 0.000 -3.196 0.000) 3.196 2.735 ( 0.000 -2.240 0.000) 2.240 2.737 ( 0.000 1.743 0.000) 1.743 2.744 ( 0.000 -1.208 0.000) 1.208 2.772 ( 0.000 -1.074 0.000) 1.074 2.782 ( -0.000 -1.406 0.000) 1.406 2.790 ( 0.000 -4.908 0.000) 4.908 2.825 ( 0.000 2.374 0.000) 2.374 2.838 ( 0.000 0.377 0.000) 0.377 2.844 ( 0.000 3.015 0.000) 3.015 2.862 ( 0.000 2.515 0.000) 2.515 2.876 ( -0.000 -1.034 0.000) 1.034 2.880 ( 0.000 3.507 0.000) 3.507 2.915 ( 0.000 -2.011 0.000) 2.011 2.966 ( 0.000 -6.347 0.000) 6.347 3.003 ( 0.000 -1.402 0.000) 1.402 3.051 ( 0.000 0.642 0.000) 0.642 3.081 ( -0.000 -3.808 0.000) 3.808 3.092 ( 0.000 -6.011 0.000) 6.011 3.110 ( 0.000 -8.802 0.000) 8.802 3.160 ( 0.000 0.829 0.000) 0.829 3.165 ( -0.000 -6.008 0.000) 6.008 3.197 ( 0.000 -4.293 0.000) 4.293 3.250 ( 0.000 0.703 0.000) 0.703 3.260 ( 0.000 -5.355 0.000) 5.355 3.324 ( 0.000 2.587 0.000) 2.587 3.356 ( 0.000 4.472 0.000) 4.472 3.374 ( 0.000 -1.315 0.000) 1.315 3.391 ( 0.000 2.120 0.000) 2.120 3.407 ( 0.000 -1.439 0.000) 1.439 3.470 ( 0.000 -2.081 0.000) 2.081 3.486 ( 0.000 3.074 0.000) 3.074 3.494 ( 0.000 -0.178 0.000) 0.178 3.531 ( 0.000 3.696 0.000) 3.696 3.565 ( 0.000 2.785 0.000) 2.785 3.590 ( 0.000 1.903 0.000) 1.903 3.642 ( 0.000 1.970 0.000) 1.970 3.654 ( 0.000 1.571 0.000) 1.571 3.695 ( 0.000 2.725 0.000) 2.725 3.735 ( 0.000 1.109 0.000) 1.109 3.783 ( 0.000 2.257 0.000) 2.257 3.799 ( 0.000 3.242 0.000) 3.242 3.845 ( -0.000 -0.526 0.000) 0.526 3.849 ( 0.000 0.201 0.000) 0.201 3.960 ( 0.000 -3.846 0.000) 3.846 4.007 ( 0.000 1.486 0.000) 1.486 4.048 ( 0.000 -7.749 0.000) 7.749 4.174 ( 0.000 -1.800 0.000) 1.800 4.241 ( 0.000 -0.415 0.000) 0.415 4.291 ( 0.000 -0.007 0.000) 0.007 4.546 ( 0.000 2.009 0.000) 2.009 4.552 ( 0.000 1.615 0.000) 1.615 4.559 ( 0.000 1.115 0.000) 1.115 4.570 ( 0.000 2.499 0.000) 2.499 4.585 ( 0.000 -1.773 0.000) 1.773 4.599 ( 0.000 -1.895 0.000) 1.895 4.620 ( 0.000 0.100 0.000) 0.100 4.642 ( -0.000 1.366 0.000) 1.366 4.668 ( 0.000 3.268 0.000) 3.268 4.683 ( 0.000 1.812 0.000) 1.812 4.691 ( 0.000 0.922 0.000) 0.922 4.703 ( -0.000 3.122 0.000) 3.122 4.710 ( 0.000 -0.252 0.000) 0.252 4.732 ( 0.000 -1.842 0.000) 1.842 4.748 ( 0.000 2.791 0.000) 2.791 4.764 ( 0.000 -0.279 0.000) 0.279 4.771 ( 0.000 1.670 0.000) 1.670 4.776 ( 0.000 -1.081 0.000) 1.081 4.793 ( 0.000 -4.058 0.000) 4.058 4.803 ( -0.000 -2.644 0.000) 2.644 4.830 ( 0.000 -2.442 0.000) 2.442 4.850 ( 0.000 -0.404 0.000) 0.404 4.861 ( -0.000 -1.123 0.000) 1.123 4.873 ( 0.000 -1.345 0.000) 1.345 4.887 ( 0.000 0.947 0.000) 0.947 4.905 ( 0.000 -4.250 0.000) 4.250 4.921 ( 0.000 0.354 0.000) 0.354 4.952 ( 0.000 -0.753 0.000) 0.753 4.971 ( 0.000 0.437 0.000) 0.437 4.975 ( 0.000 0.625 0.000) 0.625 4.994 ( 0.000 1.291 0.000) 1.291 4.996 ( 0.000 1.590 0.000) 1.590 5.002 ( -0.000 2.439 0.000) 2.439 5.014 ( -0.000 1.836 0.000) 1.836 5.017 ( 0.000 1.087 0.000) 1.087 5.028 ( 0.000 1.615 0.000) 1.615 5.038 ( 0.000 0.386 0.000) 0.386 5.052 ( 0.000 -2.684 0.000) 2.684 5.084 ( 0.000 -0.993 0.000) 0.993 5.092 ( 0.000 2.557 0.000) 2.557 5.134 ( 0.000 -0.668 0.000) 0.668 5.151 ( 0.000 -0.285 0.000) 0.285 5.170 ( -0.000 -0.180 0.000) 0.180 5.205 ( 0.000 1.712 0.000) 1.712 5.214 ( 0.000 0.822 0.000) 0.822 5.228 ( 0.000 2.531 0.000) 2.531 5.352 ( 0.000 -3.245 0.000) 3.245 5.354 ( -0.000 -2.554 0.000) 2.554 5.556 ( 0.000 -0.943 0.000) 0.943 5.592 ( 0.000 2.179 0.000) 2.179 5.675 ( 0.000 -0.929 0.000) 0.929 5.677 ( -0.000 -0.529 0.000) 0.529 5.779 ( 0.000 -6.037 0.000) 6.037 5.867 ( 0.000 -0.144 0.000) 0.144 5.881 ( 0.000 -1.252 0.000) 1.252 5.890 ( -0.000 -0.383 0.000) 0.383 5.892 ( 0.000 -0.335 0.000) 0.335 5.908 ( 0.000 1.266 0.000) 1.266 5.963 ( 0.000 -0.611 0.000) 0.611 5.982 ( -0.000 -3.893 0.000) 3.893 5.983 ( 0.000 -2.040 0.000) 2.040 6.023 ( 0.000 -1.954 0.000) 1.954 6.040 ( 0.000 -0.620 0.000) 0.620 6.070 ( 0.000 0.344 0.000) 0.344 6.086 ( 0.000 -1.469 0.000) 1.469 6.163 ( 0.000 2.465 0.000) 2.465 6.196 ( 0.000 3.283 0.000) 3.283 6.211 ( 0.000 -0.882 0.000) 0.882 6.221 ( 0.000 0.648 0.000) 0.648 6.281 ( 0.000 3.485 0.000) 3.485 6.315 ( 0.000 -0.625 0.000) 0.625 6.350 ( 0.000 1.037 0.000) 1.037 6.372 ( 0.000 -2.165 0.000) 2.165 6.397 ( 0.000 -1.674 0.000) 1.674 6.419 ( 0.000 -1.435 0.000) 1.435 6.468 ( 0.000 2.235 0.000) 2.235 6.489 ( 0.000 -0.243 0.000) 0.243 6.492 ( 0.000 -0.090 0.000) 0.090 6.502 ( 0.000 -0.083 0.000) 0.083 6.509 ( 0.000 -0.583 0.000) 0.583 6.595 ( 0.000 -1.488 0.000) 1.488 6.597 ( 0.000 -1.456 0.000) 1.456 6.658 ( 0.000 1.908 0.000) 1.908 6.671 ( 0.000 4.105 0.000) 4.105 6.754 ( 0.000 0.857 0.000) 0.857 6.769 ( 0.000 2.621 0.000) 2.621 6.844 ( 0.000 0.679 0.000) 0.679 6.848 ( -0.000 1.078 0.000) 1.078 9.534 ( 0.000 0.422 0.000) 0.422 9.544 ( 0.000 1.443 0.000) 1.443 9.578 ( 0.000 -1.042 0.000) 1.042 9.610 ( 0.000 0.239 0.000) 0.239 9.620 ( 0.000 -0.097 0.000) 0.097 9.638 ( 0.000 0.508 0.000) 0.508 9.664 ( 0.000 -1.545 0.000) 1.545 9.695 ( 0.000 -1.033 0.000) 1.033 9.697 ( 0.000 -0.272 0.000) 0.272 9.702 ( 0.000 -1.524 0.000) 1.524 9.715 ( 0.000 -1.364 0.000) 1.364 9.742 ( 0.000 1.428 0.000) 1.428 9.760 ( 0.000 -0.310 0.000) 0.310 9.783 ( 0.000 1.946 0.000) 1.946 9.795 ( 0.000 2.885 0.000) 2.885 9.808 ( 0.000 2.696 0.000) 2.696 9.817 ( 0.000 -0.443 0.000) 0.443 9.838 ( 0.000 0.965 0.000) 0.965 9.850 ( -0.000 -0.714 0.000) 0.714 9.874 ( 0.000 0.464 0.000) 0.464 9.876 ( -0.000 -1.228 0.000) 1.228 9.917 ( 0.000 1.724 0.000) 1.724 9.934 ( 0.000 -0.136 0.000) 0.136 9.942 ( 0.000 0.295 0.000) 0.295 10.003 ( -0.000 -0.146 0.000) 0.146 10.005 ( 0.000 -0.077 0.000) 0.077 10.116 ( 0.000 -2.145 0.000) 2.145 10.158 ( 0.000 -1.979 0.000) 1.979 10.176 ( 0.000 3.228 0.000) 3.228 10.207 ( 0.000 2.511 0.000) 2.511 10.345 ( 0.000 -3.641 0.000) 3.641 10.349 ( -0.000 -3.260 0.000) 3.260 ======================= Grid point 14 (6/10) ======================= 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 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.517 ( -0.000 -0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.049 ( -0.000 -0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.081 ( -0.000 -0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.276 ( -0.000 -0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.366 ( -0.000 -0.000 0.000) 0.000 2.369 ( -0.000 -0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.575 ( -0.000 -0.000 0.000) 0.000 2.588 ( -0.000 -0.000 0.000) 0.000 2.622 ( -0.000 -0.000 0.000) 0.000 2.628 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.700 ( -0.000 -0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.755 ( -0.000 -0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.820 ( -0.000 -0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.930 ( -0.000 -0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.990 ( 0.000 0.000 0.000) 0.000 2.990 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.104 ( -0.000 -0.000 0.000) 0.000 3.104 ( 0.000 0.000 0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.408 ( -0.000 -0.000 0.000) 0.000 3.408 ( -0.000 -0.000 0.000) 0.000 3.417 ( 0.000 0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.606 ( -0.000 -0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.753 ( 0.000 0.000 0.000) 0.000 3.753 ( 0.000 0.000 0.000) 0.000 3.804 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 3.910 ( 0.000 0.000 0.000) 0.000 3.910 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.148 ( -0.000 -0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 4.566 ( -0.000 -0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 4.624 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.674 ( -0.000 -0.000 0.000) 0.000 4.674 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.705 ( 0.000 0.000 0.000) 0.000 4.705 ( 0.000 0.000 0.000) 0.000 4.715 ( 0.000 0.000 0.000) 0.000 4.715 ( 0.000 0.000 0.000) 0.000 4.742 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.789 ( 0.000 0.000 0.000) 0.000 4.805 ( 0.000 0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.840 ( 0.000 0.000 0.000) 0.000 4.854 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 4.876 ( -0.000 -0.000 0.000) 0.000 4.876 ( -0.000 -0.000 0.000) 0.000 4.922 ( 0.000 0.000 0.000) 0.000 4.945 ( 0.000 0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.039 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.043 ( -0.000 -0.000 0.000) 0.000 5.043 ( 0.000 0.000 0.000) 0.000 5.083 ( 0.000 0.000 0.000) 0.000 5.132 ( 0.000 0.000 0.000) 0.000 5.132 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 5.158 ( -0.000 -0.000 0.000) 0.000 5.221 ( 0.000 0.000 0.000) 0.000 5.225 ( 0.000 0.000 0.000) 0.000 5.292 ( 0.000 0.000 0.000) 0.000 5.292 ( 0.000 0.000 0.000) 0.000 5.294 ( -0.000 -0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.633 ( 0.000 0.000 0.000) 0.000 5.671 ( 0.000 0.000 0.000) 0.000 5.671 ( 0.000 0.000 0.000) 0.000 5.685 ( -0.000 -0.000 0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 5.921 ( 0.000 0.000 0.000) 0.000 5.944 ( 0.000 0.000 0.000) 0.000 5.948 ( 0.000 0.000 0.000) 0.000 5.961 ( 0.000 0.000 0.000) 0.000 6.019 ( 0.000 0.000 0.000) 0.000 6.042 ( 0.000 0.000 0.000) 0.000 6.065 ( -0.000 -0.000 0.000) 0.000 6.065 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.215 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.315 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 6.365 ( 0.000 0.000 0.000) 0.000 6.372 ( 0.000 0.000 0.000) 0.000 6.380 ( 0.000 0.000 0.000) 0.000 6.481 ( 0.000 0.000 0.000) 0.000 6.481 ( 0.000 0.000 0.000) 0.000 6.496 ( 0.000 0.000 0.000) 0.000 6.511 ( 0.000 0.000 0.000) 0.000 6.511 ( 0.000 0.000 0.000) 0.000 6.579 ( 0.000 0.000 0.000) 0.000 6.579 ( 0.000 0.000 0.000) 0.000 6.674 ( 0.000 0.000 0.000) 0.000 6.727 ( 0.000 0.000 0.000) 0.000 6.766 ( 0.000 0.000 0.000) 0.000 6.822 ( 0.000 0.000 0.000) 0.000 6.841 ( 0.000 0.000 0.000) 0.000 6.841 ( 0.000 0.000 0.000) 0.000 9.539 ( 0.000 0.000 0.000) 0.000 9.569 ( 0.000 0.000 0.000) 0.000 9.569 ( 0.000 0.000 0.000) 0.000 9.605 ( 0.000 0.000 0.000) 0.000 9.618 ( 0.000 0.000 0.000) 0.000 9.641 ( 0.000 0.000 0.000) 0.000 9.653 ( 0.000 0.000 0.000) 0.000 9.684 ( 0.000 0.000 0.000) 0.000 9.684 ( 0.000 0.000 0.000) 0.000 9.695 ( 0.000 0.000 0.000) 0.000 9.695 ( 0.000 0.000 0.000) 0.000 9.754 ( 0.000 0.000 0.000) 0.000 9.756 ( 0.000 0.000 0.000) 0.000 9.814 ( 0.000 0.000 0.000) 0.000 9.814 ( 0.000 0.000 0.000) 0.000 9.832 ( 0.000 0.000 0.000) 0.000 9.836 ( 0.000 0.000 0.000) 0.000 9.845 ( 0.000 0.000 0.000) 0.000 9.845 ( 0.000 0.000 0.000) 0.000 9.854 ( 0.000 0.000 0.000) 0.000 9.877 ( 0.000 0.000 0.000) 0.000 9.925 ( 0.000 0.000 0.000) 0.000 9.947 ( 0.000 0.000 0.000) 0.000 9.947 ( 0.000 0.000 0.000) 0.000 10.007 ( 0.000 0.000 0.000) 0.000 10.007 ( 0.000 0.000 0.000) 0.000 10.082 ( 0.000 0.000 0.000) 0.000 10.129 ( 0.000 0.000 0.000) 0.000 10.244 ( 0.000 0.000 0.000) 0.000 10.272 ( 0.000 0.000 0.000) 0.000 10.272 ( 0.000 0.000 0.000) 0.000 10.276 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 31 (7/10) ======================= 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 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 15.034 15.034 15.034) 26.040 0.983 ( 15.034 15.034 15.034) 26.040 1.591 ( -0.627 -0.627 -0.627) 1.086 1.591 ( -0.627 -0.627 -0.627) 1.086 1.595 ( 3.595 3.595 3.595) 6.227 1.637 ( 21.723 21.723 21.723) 37.625 1.699 ( 0.776 0.776 0.776) 1.344 1.699 ( 0.776 0.776 0.776) 1.344 1.777 ( 3.514 3.514 3.514) 6.087 2.003 ( -5.389 -5.389 -5.389) 9.333 2.003 ( -5.389 -5.389 -5.389) 9.333 2.055 ( -2.891 -2.891 -2.891) 5.007 2.094 ( 1.531 1.531 1.531) 2.653 2.094 ( 1.531 1.531 1.531) 2.653 2.180 ( -5.687 -5.687 -5.687) 9.850 2.205 ( 1.936 1.936 1.936) 3.352 2.220 ( -1.961 -1.961 -1.961) 3.397 2.220 ( -1.961 -1.961 -1.961) 3.397 2.234 ( 3.969 3.969 3.969) 6.875 2.269 ( -2.005 -2.005 -2.005) 3.473 2.269 ( -2.005 -2.005 -2.005) 3.473 2.327 ( -0.143 -0.143 -0.143) 0.248 2.327 ( -0.143 -0.143 -0.143) 0.248 2.380 ( -1.093 -1.093 -1.093) 1.894 2.380 ( -1.093 -1.093 -1.093) 1.894 2.441 ( -0.215 -0.215 -0.215) 0.373 2.447 ( -2.402 -2.402 -2.402) 4.160 2.458 ( 0.258 0.258 0.258) 0.447 2.458 ( 0.258 0.258 0.258) 0.447 2.508 ( -0.573 -0.573 -0.573) 0.992 2.508 ( -0.573 -0.573 -0.573) 0.992 2.527 ( 0.180 0.180 0.180) 0.313 2.539 ( -1.426 -1.426 -1.426) 2.470 2.539 ( -1.426 -1.426 -1.426) 2.470 2.570 ( 0.275 0.275 0.275) 0.477 2.592 ( -0.619 -0.619 -0.619) 1.073 2.592 ( -0.619 -0.619 -0.619) 1.073 2.606 ( -0.197 -0.197 -0.197) 0.341 2.613 ( -0.433 -0.433 -0.433) 0.749 2.631 ( -1.557 -1.557 -1.557) 2.697 2.631 ( -1.557 -1.557 -1.557) 2.697 2.647 ( 0.095 0.095 0.095) 0.164 2.665 ( 0.484 0.484 0.484) 0.838 2.665 ( 0.484 0.484 0.484) 0.838 2.700 ( 0.891 0.891 0.891) 1.542 2.700 ( 0.891 0.891 0.891) 1.542 2.713 ( 0.664 0.664 0.664) 1.150 2.730 ( 0.318 0.318 0.318) 0.551 2.730 ( 0.318 0.318 0.318) 0.551 2.735 ( 0.146 0.146 0.146) 0.253 2.758 ( 0.504 0.504 0.504) 0.874 2.758 ( 0.504 0.504 0.504) 0.874 2.831 ( 0.880 0.880 0.880) 1.525 2.831 ( 0.880 0.880 0.880) 1.525 2.838 ( 0.680 0.680 0.680) 1.178 2.871 ( 0.664 0.664 0.664) 1.151 2.871 ( -1.324 -1.324 -1.324) 2.293 2.871 ( -1.324 -1.324 -1.324) 2.293 2.953 ( -2.336 -2.336 -2.336) 4.046 2.953 ( -2.336 -2.336 -2.336) 4.046 2.977 ( -3.365 -3.365 -3.365) 5.829 3.000 ( -1.664 -1.664 -1.664) 2.881 3.000 ( -1.664 -1.664 -1.664) 2.881 3.022 ( 0.497 0.497 0.497) 0.860 3.054 ( -1.345 -1.345 -1.345) 2.330 3.054 ( -1.345 -1.345 -1.345) 2.330 3.108 ( -0.263 -0.263 -0.263) 0.456 3.177 ( -0.400 -0.400 -0.400) 0.692 3.259 ( -0.758 -0.758 -0.758) 1.312 3.259 ( -0.758 -0.758 -0.758) 1.312 3.284 ( 0.872 0.872 0.872) 1.511 3.305 ( 1.044 1.044 1.044) 1.808 3.305 ( 1.044 1.044 1.044) 1.808 3.377 ( 0.648 0.648 0.648) 1.122 3.398 ( 1.645 1.645 1.645) 2.849 3.398 ( 1.645 1.645 1.645) 2.849 3.441 ( -2.329 -2.329 -2.329) 4.034 3.479 ( 2.042 2.042 2.042) 3.537 3.479 ( 2.042 2.042 2.042) 3.537 3.484 ( 2.163 2.163 2.163) 3.746 3.513 ( -0.766 -0.766 -0.766) 1.326 3.635 ( -0.281 -0.281 -0.281) 0.488 3.635 ( -0.281 -0.281 -0.281) 0.488 3.682 ( -0.364 -0.364 -0.364) 0.630 3.682 ( -0.364 -0.364 -0.364) 0.630 3.730 ( 2.655 2.655 2.655) 4.599 3.777 ( -1.266 -1.266 -1.266) 2.194 3.777 ( -1.266 -1.266 -1.266) 2.194 3.834 ( 1.107 1.107 1.107) 1.917 3.915 ( 0.552 0.552 0.552) 0.955 3.915 ( 0.552 0.552 0.552) 0.955 3.990 ( -2.669 -2.669 -2.669) 4.624 4.071 ( -1.980 -1.980 -1.980) 3.429 4.167 ( -2.275 -2.275 -2.275) 3.941 4.167 ( -2.275 -2.275 -2.275) 3.941 4.311 ( -1.332 -1.332 -1.332) 2.307 4.535 ( 0.723 0.723 0.723) 1.252 4.553 ( 0.068 0.068 0.068) 0.118 4.553 ( 0.068 0.068 0.068) 0.118 4.577 ( 0.577 0.577 0.577) 0.999 4.577 ( 0.577 0.577 0.577) 0.999 4.609 ( -0.096 -0.096 -0.096) 0.166 4.615 ( 2.126 2.126 2.126) 3.682 4.636 ( 2.877 2.877 2.877) 4.983 4.636 ( 2.877 2.877 2.877) 4.983 4.688 ( -1.879 -1.879 -1.879) 3.255 4.727 ( -0.052 -0.052 -0.052) 0.089 4.727 ( -0.052 -0.052 -0.052) 0.089 4.738 ( 0.558 0.558 0.558) 0.966 4.738 ( 0.558 0.558 0.558) 0.966 4.745 ( -2.280 -2.280 -2.280) 3.949 4.767 ( -0.857 -0.857 -0.857) 1.485 4.767 ( 0.889 0.889 0.889) 1.540 4.767 ( 0.889 0.889 0.889) 1.540 4.827 ( -0.774 -0.774 -0.774) 1.341 4.842 ( 0.537 0.537 0.537) 0.930 4.842 ( 0.537 0.537 0.537) 0.930 4.856 ( -0.111 -0.111 -0.111) 0.193 4.856 ( -0.111 -0.111 -0.111) 0.193 4.900 ( 0.041 0.041 0.041) 0.072 4.904 ( 0.431 0.431 0.431) 0.747 4.904 ( 0.431 0.431 0.431) 0.747 4.939 ( 0.403 0.403 0.403) 0.697 4.939 ( 0.403 0.403 0.403) 0.697 4.941 ( 0.306 0.306 0.306) 0.530 4.959 ( -0.001 -0.001 -0.001) 0.002 4.959 ( -0.001 -0.001 -0.001) 0.002 4.988 ( 0.057 0.057 0.057) 0.099 5.016 ( 0.535 0.535 0.535) 0.926 5.016 ( 0.535 0.535 0.535) 0.926 5.019 ( 0.447 0.447 0.447) 0.775 5.031 ( -1.160 -1.160 -1.160) 2.010 5.057 ( -0.506 -0.506 -0.506) 0.877 5.057 ( -0.506 -0.506 -0.506) 0.877 5.091 ( 1.488 1.488 1.488) 2.577 5.091 ( 1.488 1.488 1.488) 2.577 5.105 ( 0.058 0.058 0.058) 0.100 5.136 ( -0.551 -0.551 -0.551) 0.954 5.172 ( -0.425 -0.425 -0.425) 0.736 5.172 ( -0.425 -0.425 -0.425) 0.736 5.250 ( 0.825 0.825 0.825) 1.429 5.250 ( 0.825 0.825 0.825) 1.429 5.251 ( -0.605 -0.605 -0.605) 1.048 5.408 ( -3.550 -3.550 -3.550) 6.148 5.589 ( 0.172 0.172 0.172) 0.299 5.600 ( 0.251 0.251 0.251) 0.434 5.600 ( 0.251 0.251 0.251) 0.434 5.778 ( -1.858 -1.858 -1.858) 3.218 5.778 ( -1.858 -1.858 -1.858) 3.218 5.799 ( -1.808 -1.808 -1.808) 3.131 5.867 ( 0.280 0.280 0.280) 0.486 5.867 ( 0.280 0.280 0.280) 0.486 5.914 ( -1.289 -1.289 -1.289) 2.233 5.914 ( -1.289 -1.289 -1.289) 2.233 5.976 ( -0.096 -0.096 -0.096) 0.167 5.979 ( -0.762 -0.762 -0.762) 1.320 5.979 ( -0.762 -0.762 -0.762) 1.320 6.003 ( -0.983 -0.983 -0.983) 1.702 6.003 ( -0.983 -0.983 -0.983) 1.702 6.026 ( -2.895 -2.895 -2.895) 5.015 6.118 ( 2.342 2.342 2.342) 4.057 6.187 ( 1.776 1.776 1.776) 3.076 6.187 ( 1.776 1.776 1.776) 3.076 6.236 ( -0.407 -0.407 -0.407) 0.706 6.236 ( -0.407 -0.407 -0.407) 0.706 6.306 ( -1.444 -1.444 -1.444) 2.501 6.319 ( 0.395 0.395 0.395) 0.684 6.319 ( 0.395 0.395 0.395) 0.684 6.374 ( -1.134 -1.134 -1.134) 1.964 6.409 ( 1.177 1.177 1.177) 2.038 6.425 ( -0.294 -0.294 -0.294) 0.509 6.425 ( -0.294 -0.294 -0.294) 0.509 6.476 ( -0.008 -0.008 -0.008) 0.014 6.476 ( -0.008 -0.008 -0.008) 0.014 6.508 ( -1.456 -1.456 -1.456) 2.521 6.508 ( -1.456 -1.456 -1.456) 2.521 6.624 ( 1.541 1.541 1.541) 2.669 6.646 ( 0.566 0.566 0.566) 0.980 6.661 ( 2.168 2.168 2.168) 3.754 6.661 ( 2.168 2.168 2.168) 3.754 6.752 ( 1.832 1.832 1.832) 3.173 6.752 ( 1.832 1.832 1.832) 3.173 6.794 ( 1.112 1.112 1.112) 1.927 6.910 ( -1.371 -1.371 -1.371) 2.375 9.540 ( 0.800 0.800 0.800) 1.386 9.540 ( 0.800 0.800 0.800) 1.386 9.557 ( 0.357 0.357 0.357) 0.618 9.618 ( -0.323 -0.323 -0.323) 0.560 9.618 ( -0.323 -0.323 -0.323) 0.560 9.636 ( -0.539 -0.539 -0.539) 0.934 9.689 ( 0.170 0.170 0.170) 0.294 9.689 ( 0.170 0.170 0.170) 0.294 9.722 ( -0.247 -0.247 -0.247) 0.428 9.722 ( -0.247 -0.247 -0.247) 0.428 9.722 ( -0.474 -0.474 -0.474) 0.822 9.732 ( -0.236 -0.236 -0.236) 0.409 9.732 ( -0.236 -0.236 -0.236) 0.409 9.742 ( 0.811 0.811 0.811) 1.405 9.799 ( -0.320 -0.320 -0.320) 0.554 9.799 ( -0.320 -0.320 -0.320) 0.554 9.821 ( 2.352 2.352 2.352) 4.073 9.833 ( 1.121 1.121 1.121) 1.942 9.870 ( -0.524 -0.524 -0.524) 0.907 9.870 ( -0.524 -0.524 -0.524) 0.907 9.913 ( 0.330 0.330 0.330) 0.572 9.921 ( -0.072 -0.072 -0.072) 0.125 9.921 ( -0.072 -0.072 -0.072) 0.125 9.946 ( -0.554 -0.554 -0.554) 0.959 10.013 ( -0.214 -0.214 -0.214) 0.371 10.025 ( 1.438 1.438 1.438) 2.491 10.099 ( 1.534 1.534 1.534) 2.657 10.099 ( 1.534 1.534 1.534) 2.657 10.239 ( -0.971 -0.971 -0.971) 1.681 10.239 ( -0.971 -0.971 -0.971) 1.681 10.244 ( -1.106 -1.106 -1.106) 1.916 10.384 ( -3.188 -3.188 -3.188) 5.522 ======================= Grid point 32 (8/10) ======================= 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 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -14.236 10.748 10.748) 20.825 1.276 ( 14.236 10.748 10.748) 20.825 1.362 ( -16.486 10.914 10.914) 22.584 1.362 ( 16.486 10.914 10.914) 22.584 1.761 ( -0.898 -3.394 -3.394) 4.884 1.761 ( 0.898 -3.394 -3.394) 4.884 1.820 ( -1.106 -4.375 -4.375) 6.285 1.820 ( 1.106 -4.375 -4.375) 6.285 1.929 ( -5.638 -4.232 -4.232) 8.222 1.929 ( 5.638 -4.232 -4.232) 8.222 1.985 ( -2.589 -2.305 -2.305) 4.162 1.985 ( 2.589 -2.305 -2.305) 4.162 2.129 ( -2.139 -3.835 -3.835) 5.830 2.129 ( 2.139 -3.835 -3.835) 5.830 2.178 ( -2.393 0.194 0.194) 2.408 2.178 ( 2.393 0.194 0.194) 2.408 2.231 ( -6.138 1.777 1.777) 6.632 2.231 ( 6.138 1.777 1.777) 6.632 2.273 ( -6.691 2.142 2.142) 7.344 2.273 ( 6.691 2.142 2.142) 7.344 2.287 ( -12.483 3.325 3.325) 13.339 2.287 ( 12.483 3.325 3.325) 13.339 2.333 ( -2.183 1.930 1.930) 3.495 2.333 ( 2.183 1.930 1.930) 3.495 2.386 ( -0.562 1.223 1.223) 1.818 2.386 ( 0.562 1.223 1.223) 1.818 2.423 ( -1.345 1.710 1.710) 2.767 2.423 ( 1.345 1.710 1.710) 2.767 2.468 ( -0.154 1.814 1.814) 2.570 2.468 ( 0.154 1.814 1.814) 2.570 2.492 ( -0.241 -1.212 -1.212) 1.731 2.492 ( 0.241 -1.212 -1.212) 1.731 2.521 ( -0.022 0.145 0.145) 0.206 2.521 ( 0.022 0.145 0.145) 0.206 2.561 ( -0.523 -0.544 -0.544) 0.930 2.561 ( 0.523 -0.544 -0.544) 0.930 2.568 ( -1.777 -1.016 -1.016) 2.285 2.568 ( 1.777 -1.016 -1.016) 2.285 2.593 ( -0.612 0.454 0.454) 0.887 2.593 ( 0.612 0.454 0.454) 0.887 2.634 ( -0.059 0.373 0.373) 0.530 2.634 ( 0.059 0.373 0.373) 0.530 2.651 ( -0.107 0.188 0.188) 0.287 2.651 ( 0.107 0.188 0.188) 0.287 2.690 ( -0.318 0.838 0.838) 1.227 2.690 ( 0.318 0.838 0.838) 1.227 2.715 ( -0.461 -0.939 -0.939) 1.405 2.715 ( 0.461 -0.939 -0.939) 1.405 2.756 ( -0.069 1.313 1.313) 1.859 2.756 ( 0.069 1.313 1.313) 1.859 2.780 ( -0.955 -0.226 -0.226) 1.007 2.780 ( 0.955 -0.226 -0.226) 1.007 2.810 ( -3.538 -0.213 -0.213) 3.551 2.810 ( 3.538 -0.213 -0.213) 3.551 2.839 ( -0.060 0.148 0.148) 0.218 2.839 ( 0.060 0.148 0.148) 0.218 2.873 ( -3.037 -0.019 -0.019) 3.037 2.873 ( 3.037 -0.019 -0.019) 3.037 2.896 ( -1.173 0.981 0.981) 1.816 2.896 ( 1.173 0.981 0.981) 1.816 2.973 ( -0.399 -1.933 -1.933) 2.763 2.973 ( 0.399 -1.933 -1.933) 2.763 3.035 ( -0.363 -1.580 -1.580) 2.263 3.035 ( 0.363 -1.580 -1.580) 2.263 3.122 ( -4.537 -0.540 -0.540) 4.601 3.122 ( 4.537 -0.540 -0.540) 4.601 3.157 ( -1.029 -2.755 -2.755) 4.030 3.157 ( 1.029 -2.755 -2.755) 4.030 3.229 ( -1.084 -2.602 -2.602) 3.836 3.229 ( 1.084 -2.602 -2.602) 3.836 3.287 ( -0.830 -0.109 -0.109) 0.844 3.287 ( 0.830 -0.109 -0.109) 0.844 3.337 ( -2.429 -0.824 -0.824) 2.694 3.337 ( 2.429 -0.824 -0.824) 2.694 3.423 ( -0.956 1.385 1.385) 2.180 3.423 ( 0.956 1.385 1.385) 2.180 3.462 ( -2.994 0.343 0.343) 3.033 3.462 ( 2.994 0.343 0.343) 3.033 3.516 ( -1.225 1.634 1.634) 2.615 3.516 ( 1.225 1.634 1.634) 2.615 3.536 ( -0.913 0.388 0.388) 1.065 3.536 ( 0.913 0.388 0.388) 1.065 3.663 ( -0.129 0.082 0.082) 0.173 3.663 ( 0.129 0.082 0.082) 0.173 3.723 ( -3.086 -0.362 -0.362) 3.128 3.723 ( 3.086 -0.362 -0.362) 3.128 3.805 ( -4.691 -0.278 -0.278) 4.707 3.805 ( 4.691 -0.278 -0.278) 4.707 3.831 ( -3.880 -0.246 -0.246) 3.895 3.831 ( 3.880 -0.246 -0.246) 3.895 3.972 ( -0.010 -0.239 -0.239) 0.338 3.972 ( 0.010 -0.239 -0.239) 0.338 4.064 ( -2.294 -2.947 -2.947) 4.757 4.064 ( 2.294 -2.947 -2.947) 4.757 4.231 ( -4.838 -4.193 -4.193) 7.653 4.231 ( 4.838 -4.193 -4.193) 7.653 4.549 ( -0.516 0.267 0.267) 0.639 4.549 ( 0.516 0.267 0.267) 0.639 4.565 ( -0.990 -0.240 -0.240) 1.047 4.565 ( 0.990 -0.240 -0.240) 1.047 4.594 ( -0.581 -0.017 -0.017) 0.582 4.594 ( 0.581 -0.017 -0.017) 0.582 4.660 ( -0.929 0.612 0.612) 1.270 4.660 ( 0.929 0.612 0.612) 1.270 4.692 ( -1.501 2.459 2.459) 3.788 4.692 ( 1.501 2.459 2.459) 3.788 4.708 ( -1.508 0.524 0.524) 1.680 4.708 ( 1.508 0.524 0.524) 1.680 4.736 ( -1.112 0.794 0.794) 1.580 4.736 ( 1.112 0.794 0.794) 1.580 4.750 ( -0.057 0.670 0.670) 0.949 4.750 ( 0.057 0.670 0.670) 0.949 4.789 ( -0.454 1.999 1.999) 2.863 4.789 ( 0.454 1.999 1.999) 2.863 4.806 ( -1.292 1.082 1.082) 2.002 4.806 ( 1.292 1.082 1.082) 2.002 4.852 ( -0.182 1.111 1.111) 1.581 4.852 ( 0.182 1.111 1.111) 1.581 4.882 ( -1.170 -0.570 -0.570) 1.421 4.882 ( 1.170 -0.570 -0.570) 1.421 4.909 ( -1.061 0.746 0.746) 1.496 4.909 ( 1.061 0.746 0.746) 1.496 4.939 ( -0.209 -0.258 -0.258) 0.421 4.939 ( 0.209 -0.258 -0.258) 0.421 4.962 ( -0.449 0.218 0.218) 0.545 4.962 ( 0.449 0.218 0.218) 0.545 4.988 ( -1.805 0.021 0.021) 1.805 4.988 ( 1.805 0.021 0.021) 1.805 5.003 ( -0.460 0.094 0.094) 0.479 5.003 ( 0.460 0.094 0.094) 0.479 5.033 ( -0.125 -1.468 -1.468) 2.079 5.033 ( 0.125 -1.468 -1.468) 2.079 5.057 ( -0.476 0.339 0.339) 0.675 5.057 ( 0.476 0.339 0.339) 0.675 5.084 ( -1.585 1.089 1.089) 2.210 5.084 ( 1.585 1.089 1.089) 2.210 5.127 ( -0.985 -0.761 -0.761) 1.459 5.127 ( 0.985 -0.761 -0.761) 1.459 5.178 ( -0.029 -0.532 -0.532) 0.752 5.178 ( 0.029 -0.532 -0.532) 0.752 5.231 ( -0.564 0.491 0.491) 0.895 5.231 ( 0.564 0.491 0.491) 0.895 5.323 ( -4.287 -2.812 -2.812) 5.848 5.323 ( 4.287 -2.812 -2.812) 5.848 5.584 ( -0.027 1.059 1.059) 1.498 5.584 ( 0.027 1.059 1.059) 1.498 5.670 ( -4.655 -0.450 -0.450) 4.698 5.670 ( 4.655 -0.450 -0.450) 4.698 5.790 ( -0.060 -2.936 -2.936) 4.152 5.790 ( 0.060 -2.936 -2.936) 4.152 5.880 ( -1.643 -0.576 -0.576) 1.834 5.880 ( 1.643 -0.576 -0.576) 1.834 5.886 ( -1.052 -0.255 -0.255) 1.113 5.886 ( 1.052 -0.255 -0.255) 1.113 5.963 ( -0.042 -0.513 -0.513) 0.727 5.963 ( 0.042 -0.513 -0.513) 0.727 5.987 ( -0.242 -1.804 -1.804) 2.563 5.987 ( 0.242 -1.804 -1.804) 2.563 6.006 ( -0.140 -2.243 -2.243) 3.175 6.006 ( 0.140 -2.243 -2.243) 3.175 6.157 ( -1.097 2.884 2.884) 4.224 6.157 ( 1.097 2.884 2.884) 4.224 6.227 ( -0.116 0.761 0.761) 1.082 6.227 ( 0.116 0.761 0.761) 1.082 6.265 ( -1.709 0.544 0.544) 1.874 6.265 ( 1.709 0.544 0.544) 1.874 6.329 ( -0.304 0.168 0.168) 0.386 6.329 ( 0.304 0.168 0.168) 0.386 6.374 ( -1.751 -0.975 -0.975) 2.229 6.374 ( 1.751 -0.975 -0.975) 2.229 6.435 ( -0.182 -0.995 -0.995) 1.419 6.435 ( 0.182 -0.995 -0.995) 1.419 6.482 ( -0.190 -0.813 -0.813) 1.166 6.482 ( 0.190 -0.813 -0.813) 1.166 6.486 ( -0.900 -0.838 -0.838) 1.488 6.486 ( 0.900 -0.838 -0.838) 1.488 6.642 ( -0.510 2.231 2.231) 3.195 6.642 ( 0.510 2.231 2.231) 3.195 6.691 ( -0.033 2.842 2.842) 4.020 6.691 ( 0.033 2.842 2.842) 4.020 6.775 ( -0.345 1.186 1.186) 1.712 6.775 ( 0.345 1.186 1.186) 1.712 6.850 ( -4.056 -0.253 -0.253) 4.071 6.850 ( 4.056 -0.253 -0.253) 4.071 9.548 ( -0.020 0.823 0.823) 1.163 9.548 ( 0.020 0.823 0.823) 1.163 9.587 ( -1.884 -0.074 -0.074) 1.887 9.587 ( 1.884 -0.074 -0.074) 1.887 9.626 ( -0.268 -0.426 -0.426) 0.660 9.626 ( 0.268 -0.426 -0.426) 0.660 9.691 ( -0.043 0.468 0.468) 0.663 9.691 ( 0.043 0.468 0.468) 0.663 9.709 ( -0.289 -0.518 -0.518) 0.787 9.709 ( 0.289 -0.518 -0.518) 0.787 9.717 ( -0.088 0.271 0.271) 0.394 9.717 ( 0.088 0.271 0.271) 0.394 9.760 ( -0.020 -0.383 -0.383) 0.542 9.760 ( 0.020 -0.383 -0.383) 0.542 9.790 ( -0.004 -0.492 -0.492) 0.696 9.790 ( 0.004 -0.492 -0.492) 0.696 9.855 ( -0.029 1.130 1.130) 1.598 9.855 ( 0.029 1.130 1.130) 1.598 9.861 ( -0.015 0.729 0.729) 1.031 9.861 ( 0.015 0.729 0.729) 1.031 9.907 ( -0.013 0.283 0.283) 0.400 9.907 ( 0.013 0.283 0.283) 0.400 9.934 ( -0.531 -0.423 -0.423) 0.800 9.934 ( 0.531 -0.423 -0.423) 0.800 10.019 ( -0.940 1.626 1.626) 2.485 10.019 ( 0.940 1.626 1.626) 2.485 10.150 ( -0.611 0.318 0.318) 0.759 10.150 ( 0.611 0.318 0.318) 0.759 10.180 ( -0.244 -0.135 -0.135) 0.310 10.180 ( 0.244 -0.135 -0.135) 0.310 10.311 ( -3.857 -3.228 -3.228) 5.976 10.311 ( 3.857 -3.228 -3.228) 5.976 ======================= Grid point 39 (9/10) ======================= 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 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 0.000 0.000 10.125) 10.125 1.514 ( -0.000 -0.000 6.227) 6.227 1.514 ( 0.000 0.000 6.227) 6.227 1.562 ( 0.000 0.000 4.075) 4.075 1.562 ( 0.000 0.000 4.075) 4.075 1.595 ( -0.000 -0.000 10.377) 10.377 1.695 ( 0.000 0.000 4.035) 4.035 1.779 ( 0.000 0.000 4.603) 4.603 1.903 ( 0.000 0.000 -8.404) 8.404 1.903 ( 0.000 0.000 -8.404) 8.404 1.958 ( 0.000 0.000 -5.183) 5.183 2.044 ( -0.000 -0.000 -8.973) 8.973 2.044 ( 0.000 0.000 -8.973) 8.973 2.066 ( 0.000 0.000 -7.489) 7.489 2.094 ( -0.000 -0.000 -13.936) 13.936 2.147 ( 0.000 0.000 -11.740) 11.740 2.244 ( 0.000 0.000 4.365) 4.365 2.244 ( 0.000 0.000 4.365) 4.365 2.279 ( 0.000 0.000 -0.496) 0.496 2.326 ( 0.000 0.000 -1.631) 1.631 2.333 ( 0.000 0.000 2.147) 2.147 2.372 ( 0.000 0.000 -5.404) 5.404 2.399 ( 0.000 0.000 0.636) 0.636 2.404 ( -0.000 -0.000 2.927) 2.927 2.404 ( 0.000 0.000 2.927) 2.927 2.417 ( -0.000 -0.000 4.173) 4.173 2.419 ( 0.000 0.000 4.244) 4.244 2.419 ( 0.000 0.000 4.244) 4.244 2.466 ( 0.000 0.000 3.393) 3.393 2.504 ( 0.000 0.000 1.650) 1.650 2.511 ( 0.000 0.000 0.606) 0.606 2.517 ( -0.000 -0.000 -0.292) 0.292 2.517 ( 0.000 0.000 -0.292) 0.292 2.553 ( 0.000 0.000 -3.444) 3.444 2.557 ( 0.000 0.000 -1.125) 1.125 2.557 ( 0.000 0.000 -1.125) 1.125 2.601 ( 0.000 0.000 4.800) 4.800 2.602 ( 0.000 0.000 -0.354) 0.354 2.602 ( 0.000 0.000 -0.354) 0.354 2.613 ( -0.000 -0.000 0.344) 0.344 2.625 ( 0.000 0.000 2.798) 2.798 2.625 ( 0.000 0.000 2.798) 2.798 2.645 ( 0.000 0.000 0.668) 0.668 2.658 ( 0.000 0.000 -4.280) 4.280 2.701 ( 0.000 0.000 4.890) 4.890 2.713 ( 0.000 0.000 -0.108) 0.108 2.728 ( -0.000 -0.000 3.843) 3.843 2.728 ( -0.000 -0.000 3.843) 3.843 2.735 ( 0.000 0.000 0.980) 0.980 2.761 ( -0.000 -0.000 4.711) 4.711 2.761 ( 0.000 0.000 4.711) 4.711 2.769 ( 0.000 0.000 5.674) 5.674 2.807 ( 0.000 0.000 0.928) 0.928 2.807 ( 0.000 0.000 0.928) 0.928 2.813 ( 0.000 0.000 1.720) 1.720 2.814 ( 0.000 0.000 5.952) 5.952 2.859 ( 0.000 0.000 4.164) 4.164 2.882 ( 0.000 0.000 -3.127) 3.127 2.882 ( 0.000 0.000 -3.127) 3.127 2.901 ( 0.000 0.000 1.965) 1.965 2.918 ( 0.000 0.000 0.972) 0.972 2.940 ( -0.000 -0.000 0.871) 0.871 2.977 ( 0.000 0.000 -1.135) 1.135 2.977 ( 0.000 0.000 -1.135) 1.135 2.997 ( 0.000 0.000 -1.966) 1.966 3.110 ( 0.000 0.000 -5.257) 5.257 3.132 ( 0.000 0.000 1.259) 1.259 3.132 ( 0.000 0.000 1.259) 1.259 3.193 ( 0.000 0.000 0.302) 0.302 3.263 ( 0.000 0.000 -1.511) 1.511 3.291 ( 0.000 0.000 5.780) 5.780 3.337 ( 0.000 0.000 -3.989) 3.989 3.337 ( 0.000 0.000 -3.989) 3.989 3.375 ( 0.000 0.000 -2.784) 2.784 3.423 ( 0.000 0.000 -2.528) 2.528 3.423 ( 0.000 0.000 -2.528) 2.528 3.439 ( -0.000 -0.000 -1.694) 1.694 3.517 ( 0.000 0.000 4.501) 4.501 3.522 ( 0.000 0.000 -8.123) 8.123 3.554 ( 0.000 0.000 0.079) 0.079 3.554 ( 0.000 0.000 0.079) 0.079 3.557 ( -0.000 -0.000 2.094) 2.094 3.662 ( 0.000 0.000 -0.500) 0.500 3.662 ( 0.000 0.000 -0.500) 0.500 3.728 ( 0.000 0.000 -2.748) 2.748 3.728 ( 0.000 0.000 -2.748) 2.748 3.734 ( 0.000 0.000 -5.711) 5.711 3.750 ( 0.000 0.000 -6.008) 6.008 3.860 ( 0.000 0.000 4.539) 4.539 3.918 ( 0.000 0.000 3.528) 3.528 3.923 ( -0.000 -0.000 2.007) 2.007 3.923 ( -0.000 -0.000 2.007) 2.007 4.085 ( 0.000 0.000 -3.284) 3.284 4.087 ( -0.000 -0.000 -4.614) 4.614 4.087 ( -0.000 -0.000 -4.614) 4.614 4.186 ( 0.000 0.000 -8.687) 8.687 4.550 ( 0.000 0.000 -0.025) 0.025 4.555 ( 0.000 0.000 0.275) 0.275 4.565 ( 0.000 0.000 0.330) 0.330 4.573 ( 0.000 0.000 0.077) 0.077 4.573 ( 0.000 0.000 0.077) 0.077 4.607 ( 0.000 0.000 -1.965) 1.965 4.649 ( 0.000 0.000 -1.758) 1.758 4.649 ( 0.000 0.000 -1.758) 1.758 4.714 ( 0.000 0.000 2.527) 2.527 4.723 ( 0.000 0.000 2.672) 2.672 4.723 ( 0.000 0.000 2.672) 2.672 4.729 ( 0.000 0.000 3.000) 3.000 4.747 ( 0.000 0.000 2.902) 2.902 4.747 ( 0.000 0.000 2.902) 2.902 4.780 ( 0.000 0.000 1.098) 1.098 4.780 ( 0.000 0.000 1.098) 1.098 4.796 ( -0.000 -0.000 0.597) 0.597 4.799 ( 0.000 0.000 3.559) 3.559 4.822 ( 0.000 0.000 2.188) 2.188 4.827 ( 0.000 0.000 -2.708) 2.708 4.866 ( 0.000 0.000 2.761) 2.761 4.866 ( 0.000 0.000 2.761) 2.761 4.883 ( 0.000 0.000 3.797) 3.797 4.895 ( 0.000 0.000 2.137) 2.137 4.895 ( 0.000 0.000 2.137) 2.137 4.908 ( 0.000 0.000 2.368) 2.368 4.935 ( 0.000 0.000 2.388) 2.388 4.937 ( -0.000 -0.000 -1.180) 1.180 4.937 ( 0.000 0.000 -1.180) 1.180 4.963 ( 0.000 0.000 0.643) 0.643 4.991 ( 0.000 0.000 -2.282) 2.282 5.009 ( 0.000 0.000 -0.176) 0.176 5.009 ( 0.000 0.000 -0.176) 0.176 5.011 ( -0.000 -0.000 -4.651) 4.651 5.019 ( 0.000 0.000 -1.278) 1.278 5.019 ( 0.000 0.000 -1.278) 1.278 5.039 ( 0.000 0.000 1.336) 1.336 5.065 ( 0.000 0.000 -1.814) 1.814 5.076 ( 0.000 0.000 2.663) 2.663 5.112 ( 0.000 0.000 -0.422) 0.422 5.118 ( -0.000 -0.000 -1.268) 1.268 5.118 ( 0.000 0.000 -1.268) 1.268 5.188 ( 0.000 0.000 -2.165) 2.165 5.188 ( 0.000 0.000 1.307) 1.307 5.226 ( 0.000 0.000 -0.420) 0.420 5.253 ( 0.000 0.000 -3.194) 3.194 5.253 ( 0.000 0.000 -3.194) 3.194 5.285 ( 0.000 0.000 -1.793) 1.793 5.577 ( 0.000 0.000 3.109) 3.109 5.644 ( 0.000 0.000 0.955) 0.955 5.667 ( -0.000 -0.000 -0.240) 0.240 5.667 ( 0.000 0.000 -0.240) 0.240 5.678 ( -0.000 -0.000 -0.531) 0.531 5.803 ( 0.000 0.000 -7.943) 7.943 5.866 ( 0.000 0.000 0.468) 0.468 5.866 ( 0.000 0.000 0.468) 0.468 5.887 ( 0.000 0.000 -0.670) 0.670 5.887 ( 0.000 0.000 -0.670) 0.670 5.947 ( 0.000 0.000 0.232) 0.232 5.952 ( 0.000 0.000 0.366) 0.366 5.952 ( 0.000 0.000 0.217) 0.217 5.986 ( -0.000 -0.000 -1.902) 1.902 5.994 ( 0.000 0.000 -3.913) 3.913 5.994 ( 0.000 0.000 -3.913) 3.913 6.161 ( 0.000 0.000 6.390) 6.390 6.229 ( 0.000 0.000 0.081) 0.081 6.233 ( 0.000 0.000 1.448) 1.448 6.234 ( -0.000 -0.000 1.514) 1.514 6.234 ( 0.000 0.000 1.514) 1.514 6.306 ( 0.000 0.000 -3.635) 3.635 6.326 ( 0.000 0.000 0.793) 0.793 6.350 ( 0.000 0.000 0.766) 0.766 6.350 ( 0.000 0.000 0.766) 0.766 6.359 ( 0.000 0.000 -0.785) 0.785 6.386 ( 0.000 0.000 -0.847) 0.847 6.448 ( 0.000 0.000 -4.047) 4.047 6.466 ( 0.000 0.000 -0.691) 0.691 6.466 ( 0.000 0.000 -0.691) 0.691 6.482 ( 0.000 0.000 -1.591) 1.591 6.482 ( 0.000 0.000 -1.591) 1.591 6.662 ( 0.000 0.000 5.611) 5.611 6.662 ( 0.000 0.000 5.611) 5.611 6.717 ( 0.000 0.000 3.492) 3.492 6.755 ( 0.000 0.000 2.189) 2.189 6.779 ( 0.000 0.000 0.966) 0.966 6.822 ( -0.000 -0.000 -0.529) 0.529 6.828 ( 0.000 0.000 -1.467) 1.467 6.828 ( 0.000 0.000 -1.467) 1.467 9.550 ( 0.000 0.000 1.273) 1.273 9.579 ( 0.000 0.000 0.801) 0.801 9.579 ( 0.000 0.000 0.801) 0.801 9.597 ( 0.000 0.000 -0.593) 0.593 9.598 ( -0.000 -0.000 -0.898) 0.898 9.632 ( 0.000 0.000 -1.328) 1.328 9.695 ( -0.000 -0.000 0.869) 0.869 9.695 ( 0.000 0.000 0.869) 0.869 9.695 ( 0.000 0.000 2.725) 2.725 9.701 ( 0.000 0.000 0.520) 0.520 9.701 ( 0.000 0.000 0.520) 0.520 9.746 ( 0.000 0.000 -0.537) 0.537 9.750 ( 0.000 0.000 -0.319) 0.319 9.773 ( 0.000 0.000 -2.334) 2.334 9.773 ( 0.000 0.000 -2.334) 2.334 9.787 ( 0.000 0.000 -2.232) 2.232 9.862 ( 0.000 0.000 1.088) 1.088 9.874 ( -0.000 -0.000 1.380) 1.380 9.874 ( 0.000 0.000 1.380) 1.380 9.876 ( 0.000 0.000 1.640) 1.640 9.891 ( 0.000 0.000 0.848) 0.848 9.924 ( -0.000 -0.000 -0.507) 0.507 9.925 ( 0.000 0.000 -1.492) 1.492 9.925 ( 0.000 0.000 -1.492) 1.492 10.053 ( 0.000 0.000 3.781) 3.781 10.053 ( 0.000 0.000 3.781) 3.781 10.107 ( 0.000 0.000 2.440) 2.440 10.138 ( 0.000 0.000 0.992) 0.992 10.220 ( 0.000 0.000 -2.119) 2.119 10.237 ( 0.000 0.000 -3.260) 3.260 10.237 ( 0.000 0.000 -3.260) 3.260 10.244 ( -0.000 -0.000 -2.956) 2.956 ======================= Grid point 78 (10/10) ======================= 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 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.774 ( -5.017 -5.017 -5.017) 8.690 1.774 ( -5.017 -5.017 -5.017) 8.690 1.774 ( -5.016 -5.016 -5.016) 8.688 1.774 ( 5.016 5.016 5.016) 8.688 1.774 ( 5.017 5.017 5.017) 8.690 1.774 ( 5.017 5.017 5.017) 8.690 1.913 ( -3.749 -3.749 -3.749) 6.494 1.913 ( -3.768 -3.768 -3.768) 6.527 1.913 ( -0.314 -0.314 -0.314) 0.544 1.913 ( 0.314 0.314 0.314) 0.544 1.913 ( 3.768 3.768 3.768) 6.527 1.913 ( 3.749 3.749 3.749) 6.494 2.303 ( -0.905 -0.905 -0.905) 1.567 2.303 ( -0.922 -0.922 -0.922) 1.598 2.303 ( -0.637 -0.637 -0.637) 1.103 2.303 ( 0.637 0.637 0.637) 1.103 2.303 ( 0.922 0.922 0.922) 1.598 2.303 ( 0.905 0.905 0.905) 1.567 2.471 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.476 ( -1.489 -1.489 -1.489) 2.580 2.476 ( -1.280 -1.280 -1.280) 2.217 2.476 ( -1.134 -1.134 -1.134) 1.964 2.476 ( 1.134 1.134 1.134) 1.964 2.476 ( 1.280 1.280 1.280) 2.217 2.476 ( 1.489 1.489 1.489) 2.580 2.523 ( -0.000 -0.000 -0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.558 ( -2.005 -2.005 -2.005) 3.472 2.558 ( -2.036 -2.036 -2.036) 3.527 2.558 ( -0.556 -0.556 -0.556) 0.963 2.558 ( 0.556 0.556 0.556) 0.963 2.558 ( 2.036 2.036 2.036) 3.527 2.558 ( 2.005 2.005 2.005) 3.472 2.694 ( -1.493 -1.493 -1.493) 2.586 2.694 ( -1.502 -1.502 -1.502) 2.602 2.694 ( -0.151 -0.151 -0.151) 0.262 2.694 ( 0.151 0.151 0.151) 0.262 2.694 ( 1.502 1.502 1.502) 2.602 2.694 ( 1.493 1.493 1.493) 2.586 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 2.800 ( 0.000 0.000 0.000) 0.000 2.821 ( -1.167 -1.167 -1.167) 2.022 2.821 ( -1.167 -1.167 -1.167) 2.021 2.821 ( -1.162 -1.162 -1.162) 2.012 2.821 ( 1.162 1.162 1.162) 2.012 2.821 ( 1.167 1.167 1.167) 2.021 2.821 ( 1.167 1.167 1.167) 2.022 2.944 ( -0.000 -0.000 -0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.951 ( -1.648 -1.648 -1.648) 2.855 2.951 ( -1.333 -1.333 -1.333) 2.309 2.951 ( -1.175 -1.175 -1.175) 2.035 2.951 ( 1.175 1.175 1.175) 2.035 2.951 ( 1.333 1.333 1.333) 2.309 2.951 ( 1.648 1.648 1.648) 2.855 3.112 ( -6.286 -6.286 -6.286) 10.888 3.112 ( -3.417 -3.417 -3.417) 5.919 3.112 ( -3.261 -3.261 -3.261) 5.649 3.112 ( 3.261 3.261 3.261) 5.649 3.112 ( 3.417 3.417 3.417) 5.919 3.112 ( 6.286 6.286 6.286) 10.888 3.220 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.380 ( -1.782 -1.782 -1.782) 3.086 3.380 ( -1.810 -1.810 -1.810) 3.136 3.380 ( -0.509 -0.509 -0.509) 0.881 3.380 ( 0.509 0.509 0.509) 0.881 3.380 ( 1.810 1.810 1.810) 3.136 3.380 ( 1.782 1.782 1.782) 3.086 3.626 ( -3.359 -3.359 -3.359) 5.818 3.626 ( -1.782 -1.782 -1.782) 3.086 3.626 ( -1.715 -1.715 -1.715) 2.971 3.626 ( 1.715 1.715 1.715) 2.971 3.626 ( 1.782 1.782 1.782) 3.086 3.626 ( 3.359 3.359 3.359) 5.818 3.655 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.986 ( -0.000 -0.000 -0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 4.001 ( -3.970 -3.970 -3.970) 6.877 4.001 ( -2.853 -2.853 -2.853) 4.941 4.001 ( -2.535 -2.535 -2.535) 4.391 4.001 ( 2.535 2.535 2.535) 4.391 4.001 ( 2.853 2.853 2.853) 4.941 4.001 ( 3.970 3.970 3.970) 6.877 4.570 ( -0.548 -0.548 -0.548) 0.949 4.570 ( -0.557 -0.557 -0.557) 0.964 4.570 ( -0.423 -0.423 -0.423) 0.732 4.570 ( 0.423 0.423 0.423) 0.732 4.570 ( 0.557 0.557 0.557) 0.964 4.570 ( 0.548 0.548 0.548) 0.949 4.633 ( 0.000 0.000 0.000) 0.000 4.633 ( 0.000 0.000 0.000) 0.000 4.767 ( -1.291 -1.291 -1.291) 2.236 4.767 ( -1.292 -1.292 -1.292) 2.238 4.767 ( -0.016 -0.016 -0.016) 0.028 4.767 ( 0.016 0.016 0.016) 0.028 4.767 ( 1.292 1.292 1.292) 2.238 4.767 ( 1.291 1.291 1.291) 2.236 4.785 ( 0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 4.900 ( -3.355 -3.355 -3.355) 5.811 4.900 ( -1.724 -1.724 -1.724) 2.986 4.900 ( -1.680 -1.680 -1.680) 2.909 4.900 ( 1.680 1.680 1.680) 2.909 4.900 ( 1.724 1.724 1.724) 2.986 4.900 ( 3.355 3.355 3.355) 5.811 4.930 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.952 ( -0.937 -0.937 -0.937) 1.623 4.952 ( -0.948 -0.948 -0.948) 1.643 4.952 ( -0.189 -0.189 -0.189) 0.328 4.952 ( 0.189 0.189 0.189) 0.328 4.952 ( 0.948 0.948 0.948) 1.643 4.952 ( 0.937 0.937 0.937) 1.623 5.051 ( -0.000 -0.000 -0.000) 0.000 5.051 ( 0.000 0.000 0.000) 0.000 5.085 ( -1.405 -1.405 -1.405) 2.434 5.085 ( -1.410 -1.410 -1.410) 2.442 5.085 ( -0.071 -0.071 -0.071) 0.124 5.085 ( 0.071 0.071 0.071) 0.124 5.085 ( 1.410 1.410 1.410) 2.442 5.085 ( 1.405 1.405 1.405) 2.434 5.211 ( -1.660 -1.660 -1.660) 2.875 5.211 ( -1.676 -1.676 -1.676) 2.903 5.211 ( -1.429 -1.429 -1.429) 2.475 5.211 ( 1.429 1.429 1.429) 2.475 5.211 ( 1.676 1.676 1.676) 2.903 5.211 ( 1.660 1.660 1.660) 2.875 5.664 ( -1.925 -1.925 -1.925) 3.334 5.664 ( -1.890 -1.890 -1.890) 3.273 5.664 ( -1.795 -1.795 -1.795) 3.109 5.664 ( 1.795 1.795 1.795) 3.109 5.664 ( 1.890 1.890 1.890) 3.273 5.664 ( 1.925 1.925 1.925) 3.334 5.873 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 5.957 ( -0.285 -0.285 -0.285) 0.494 5.957 ( -0.285 -0.285 -0.285) 0.494 5.957 ( -0.285 -0.285 -0.285) 0.493 5.957 ( 0.285 0.285 0.285) 0.493 5.957 ( 0.285 0.285 0.285) 0.494 5.957 ( 0.285 0.285 0.285) 0.494 6.247 ( -0.943 -0.943 -0.943) 1.634 6.247 ( -0.597 -0.597 -0.597) 1.033 6.247 ( -0.544 -0.544 -0.544) 0.942 6.247 ( 0.544 0.544 0.544) 0.942 6.247 ( 0.597 0.597 0.597) 1.033 6.247 ( 0.943 0.943 0.943) 1.634 6.361 ( -1.332 -1.332 -1.332) 2.307 6.361 ( -1.223 -1.223 -1.223) 2.118 6.361 ( -1.103 -1.103 -1.103) 1.910 6.361 ( 1.103 1.103 1.103) 1.910 6.361 ( 1.223 1.223 1.223) 2.118 6.361 ( 1.332 1.332 1.332) 2.307 6.461 ( 0.000 0.000 0.000) 0.000 6.461 ( 0.000 0.000 0.000) 0.000 6.461 ( 0.000 0.000 0.000) 0.000 6.461 ( 0.000 0.000 0.000) 0.000 6.750 ( -0.000 -0.000 -0.000) 0.000 6.750 ( 0.000 0.000 0.000) 0.000 6.787 ( -1.020 -1.020 -1.020) 1.767 6.787 ( -1.028 -1.028 -1.028) 1.780 6.787 ( -0.908 -0.908 -0.908) 1.573 6.787 ( 0.908 0.908 0.908) 1.573 6.787 ( 1.028 1.028 1.028) 1.780 6.787 ( 1.020 1.020 1.020) 1.767 9.590 ( -0.805 -0.805 -0.805) 1.395 9.590 ( -0.805 -0.805 -0.805) 1.395 9.590 ( -0.805 -0.805 -0.805) 1.395 9.590 ( 0.805 0.805 0.805) 1.395 9.590 ( 0.805 0.805 0.805) 1.395 9.590 ( 0.805 0.805 0.805) 1.395 9.708 ( 0.000 0.000 0.000) 0.000 9.708 ( 0.000 0.000 0.000) 0.000 9.708 ( 0.000 0.000 0.000) 0.000 9.708 ( 0.000 0.000 0.000) 0.000 9.744 ( -0.726 -0.726 -0.726) 1.257 9.744 ( -0.727 -0.727 -0.727) 1.259 9.744 ( -0.702 -0.702 -0.702) 1.216 9.744 ( 0.702 0.702 0.702) 1.216 9.744 ( 0.727 0.727 0.727) 1.259 9.744 ( 0.726 0.726 0.726) 1.257 9.897 ( -0.689 -0.689 -0.689) 1.194 9.897 ( -0.695 -0.695 -0.695) 1.204 9.897 ( -0.606 -0.606 -0.606) 1.049 9.897 ( 0.606 0.606 0.606) 1.049 9.897 ( 0.695 0.695 0.695) 1.204 9.897 ( 0.689 0.689 0.689) 1.194 9.898 ( -0.000 -0.000 -0.000) 0.000 9.898 ( 0.000 0.000 0.000) 0.000 10.123 ( 0.000 0.000 0.000) 0.000 10.123 ( 0.000 0.000 0.000) 0.000 10.172 ( -1.848 -1.848 -1.848) 3.201 10.172 ( -1.175 -1.175 -1.175) 2.035 10.172 ( -1.070 -1.070 -1.070) 1.852 10.172 ( 1.070 1.070 1.070) 1.852 10.172 ( 1.175 1.175 1.175) 2.035 10.172 ( 1.848 1.848 1.848) 3.201 =================== 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 3/13824 10.0 1505.963 1505.963 1505.963 0.000 0.000 0.000 3/13824 20.0 180.831 180.831 180.831 0.000 0.000 0.000 3/13824 30.0 57.285 57.285 57.285 0.000 0.000 0.000 3/13824 40.0 27.738 27.738 27.738 0.000 0.000 0.000 3/13824 50.0 16.815 16.815 16.815 0.000 0.000 0.000 3/13824 60.0 11.653 11.653 11.653 0.000 0.000 0.000 3/13824 70.0 8.787 8.787 8.787 0.000 0.000 0.000 3/13824 80.0 7.009 7.009 7.009 0.000 0.000 0.000 3/13824 90.0 5.813 5.813 5.813 0.000 0.000 0.000 3/13824 100.0 4.961 4.961 4.961 0.000 0.000 0.000 3/13824 110.0 4.325 4.325 4.325 0.000 0.000 0.000 3/13824 120.0 3.835 3.835 3.835 0.000 0.000 0.000 3/13824 130.0 3.445 3.445 3.445 0.000 0.000 0.000 3/13824 140.0 3.129 3.129 3.129 0.000 0.000 0.000 3/13824 150.0 2.867 2.867 2.867 0.000 0.000 0.000 3/13824 160.0 2.646 2.646 2.646 0.000 0.000 0.000 3/13824 170.0 2.458 2.458 2.458 0.000 0.000 0.000 3/13824 180.0 2.295 2.295 2.295 0.000 0.000 0.000 3/13824 190.0 2.154 2.154 2.154 0.000 0.000 0.000 3/13824 200.0 2.029 2.029 2.029 0.000 0.000 0.000 3/13824 210.0 1.918 1.918 1.918 0.000 0.000 0.000 3/13824 220.0 1.820 1.820 1.820 0.000 0.000 0.000 3/13824 230.0 1.731 1.731 1.731 0.000 0.000 0.000 3/13824 240.0 1.650 1.650 1.650 0.000 0.000 0.000 3/13824 250.0 1.577 1.577 1.577 0.000 0.000 0.000 3/13824 260.0 1.511 1.511 1.511 0.000 0.000 0.000 3/13824 270.0 1.450 1.450 1.450 0.000 0.000 0.000 3/13824 280.0 1.393 1.393 1.393 0.000 0.000 0.000 3/13824 290.0 1.342 1.342 1.342 0.000 0.000 0.000 3/13824 300.0 1.293 1.293 1.293 0.000 0.000 0.000 3/13824 310.0 1.249 1.249 1.249 0.000 0.000 0.000 3/13824 320.0 1.207 1.207 1.207 0.000 0.000 0.000 3/13824 330.0 1.168 1.168 1.168 0.000 0.000 0.000 3/13824 340.0 1.132 1.132 1.132 0.000 0.000 0.000 3/13824 350.0 1.098 1.098 1.098 0.000 0.000 0.000 3/13824 360.0 1.066 1.066 1.066 0.000 0.000 0.000 3/13824 370.0 1.035 1.035 1.035 0.000 0.000 0.000 3/13824 380.0 1.007 1.007 1.007 0.000 0.000 0.000 3/13824 390.0 0.980 0.980 0.980 0.000 0.000 0.000 3/13824 400.0 0.954 0.954 0.954 0.000 0.000 0.000 3/13824 410.0 0.930 0.930 0.930 0.000 0.000 0.000 3/13824 420.0 0.907 0.907 0.907 0.000 0.000 0.000 3/13824 430.0 0.885 0.885 0.885 0.000 0.000 0.000 3/13824 440.0 0.864 0.864 0.864 0.000 0.000 0.000 3/13824 450.0 0.845 0.845 0.845 0.000 0.000 0.000 3/13824 460.0 0.826 0.826 0.826 0.000 0.000 0.000 3/13824 470.0 0.807 0.807 0.807 0.000 0.000 0.000 3/13824 480.0 0.790 0.790 0.790 0.000 0.000 0.000 3/13824 490.0 0.774 0.774 0.774 0.000 0.000 0.000 3/13824 500.0 0.758 0.758 0.758 0.000 0.000 0.000 3/13824 510.0 0.742 0.742 0.742 0.000 0.000 0.000 3/13824 520.0 0.728 0.728 0.728 0.000 0.000 0.000 3/13824 530.0 0.714 0.714 0.714 0.000 0.000 0.000 3/13824 540.0 0.700 0.700 0.700 0.000 0.000 0.000 3/13824 550.0 0.687 0.687 0.687 0.000 0.000 0.000 3/13824 560.0 0.675 0.675 0.675 0.000 0.000 0.000 3/13824 570.0 0.662 0.662 0.662 0.000 0.000 0.000 3/13824 580.0 0.651 0.651 0.651 0.000 0.000 0.000 3/13824 590.0 0.640 0.640 0.640 0.000 0.000 0.000 3/13824 600.0 0.629 0.629 0.629 0.000 0.000 0.000 3/13824 610.0 0.618 0.618 0.618 0.000 0.000 0.000 3/13824 620.0 0.608 0.608 0.608 0.000 0.000 0.000 3/13824 630.0 0.598 0.598 0.598 0.000 0.000 0.000 3/13824 640.0 0.589 0.589 0.589 0.000 0.000 0.000 3/13824 650.0 0.580 0.580 0.580 0.000 0.000 0.000 3/13824 660.0 0.571 0.571 0.571 0.000 0.000 0.000 3/13824 670.0 0.562 0.562 0.562 0.000 0.000 0.000 3/13824 680.0 0.554 0.554 0.554 0.000 0.000 0.000 3/13824 690.0 0.545 0.545 0.545 0.000 0.000 0.000 3/13824 700.0 0.538 0.538 0.538 0.000 0.000 0.000 3/13824 710.0 0.530 0.530 0.530 0.000 0.000 0.000 3/13824 720.0 0.522 0.522 0.522 0.000 0.000 0.000 3/13824 730.0 0.515 0.515 0.515 0.000 0.000 0.000 3/13824 740.0 0.508 0.508 0.508 0.000 0.000 0.000 3/13824 750.0 0.501 0.501 0.501 0.000 0.000 0.000 3/13824 760.0 0.495 0.495 0.495 0.000 0.000 0.000 3/13824 770.0 0.488 0.488 0.488 0.000 0.000 0.000 3/13824 780.0 0.482 0.482 0.482 0.000 0.000 0.000 3/13824 790.0 0.476 0.476 0.476 0.000 0.000 0.000 3/13824 800.0 0.470 0.470 0.470 0.000 0.000 0.000 3/13824 810.0 0.464 0.464 0.464 0.000 0.000 0.000 3/13824 820.0 0.458 0.458 0.458 0.000 0.000 0.000 3/13824 830.0 0.452 0.452 0.452 0.000 0.000 0.000 3/13824 840.0 0.447 0.447 0.447 0.000 0.000 0.000 3/13824 850.0 0.442 0.442 0.442 0.000 0.000 0.000 3/13824 860.0 0.436 0.436 0.436 0.000 0.000 0.000 3/13824 870.0 0.431 0.431 0.431 0.000 0.000 0.000 3/13824 880.0 0.426 0.426 0.426 0.000 0.000 0.000 3/13824 890.0 0.422 0.422 0.422 0.000 0.000 0.000 3/13824 900.0 0.417 0.417 0.417 0.000 0.000 0.000 3/13824 910.0 0.412 0.412 0.412 0.000 0.000 0.000 3/13824 920.0 0.408 0.408 0.408 0.000 0.000 0.000 3/13824 930.0 0.403 0.403 0.403 0.000 0.000 0.000 3/13824 940.0 0.399 0.399 0.399 0.000 0.000 0.000 3/13824 950.0 0.395 0.395 0.395 0.000 0.000 0.000 3/13824 960.0 0.391 0.391 0.391 0.000 0.000 0.000 3/13824 970.0 0.387 0.387 0.387 0.000 0.000 0.000 3/13824 980.0 0.383 0.383 0.383 0.000 0.000 0.000 3/13824 990.0 0.379 0.379 0.379 0.000 0.000 0.000 3/13824 1000.0 0.375 0.375 0.375 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:29:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|