----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:24:49]------------------------- Compiled with OpenMP support (max 128 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.428988450000001 5.428988450000001 5.428988450000001 b 5.428988450000001 -5.428988450000001 5.428988450000001 c 5.428988450000001 5.428988450000001 -5.428988450000001 Atomic positions (fractional): *1 O 0.52477353571984 0.80023247178696 0.00000000000000 15.999 2 O 0.00000000000000 0.52477353571984 0.80023247178696 15.999 3 O 0.19976752821304 0.72454106393288 0.19976752821304 15.999 4 O 0.80023247178696 0.00000000000000 0.52477353571984 15.999 5 O 0.27545893606712 0.47522646428016 0.47522646428016 15.999 6 O 0.19976752821304 0.19976752821304 0.72454106393288 15.999 7 O 0.47522646428016 0.47522646428016 0.27545893606712 15.999 8 O 0.72454106393288 0.19976752821304 0.19976752821304 15.999 9 O 0.00000000000000 0.80023247178696 0.52477353571984 15.999 10 O 0.47522646428016 0.27545893606712 0.47522646428016 15.999 11 O 0.52477353571984 0.00000000000000 0.80023247178696 15.999 12 O 0.80023247178696 0.52477353571984 0.00000000000000 15.999 *13 O 0.49177671311545 0.28970966154982 0.00000000000000 15.999 14 O 0.00000000000000 0.49177671311545 0.28970966154982 15.999 15 O 0.71029033845018 0.20206705156563 0.71029033845018 15.999 16 O 0.28970966154982 0.00000000000000 0.49177671311545 15.999 17 O 0.28970966154982 0.49177671311545 0.00000000000000 15.999 18 O 0.49177671311545 0.00000000000000 0.28970966154982 15.999 19 O 0.50822328688455 0.79793294843437 0.50822328688455 15.999 20 O 0.00000000000000 0.28970966154982 0.49177671311545 15.999 21 O 0.20206705156563 0.71029033845018 0.71029033845018 15.999 22 O 0.50822328688455 0.50822328688455 0.79793294843437 15.999 23 O 0.71029033845018 0.71029033845018 0.20206705156563 15.999 24 O 0.79793294843437 0.50822328688455 0.50822328688455 15.999 *25 Sb 0.00000000000000 0.00000000000000 0.48609807836698 121.760 26 Sb 0.51390192163302 0.51390192163302 0.51390192163302 121.760 27 Sb 0.48609807836698 0.00000000000000 0.00000000000000 121.760 28 Sb 0.00000000000000 0.48609807836698 0.00000000000000 121.760 *29 Sb 0.27805427555478 0.00000000000000 0.27805427555478 121.760 30 Sb 0.72194572444522 0.00000000000000 0.72194572444522 121.760 31 Sb 0.27805427555478 0.27805427555478 0.00000000000000 121.760 32 Sb 0.72194572444522 0.72194572444522 0.00000000000000 121.760 33 Sb 0.00000000000000 0.72194572444522 0.72194572444522 121.760 34 Sb 0.00000000000000 0.27805427555478 0.27805427555478 121.760 *35 Sm 0.25000000000000 0.75000000000000 0.50000000000000 150.360 36 Sm 0.50000000000000 0.75000000000000 0.25000000000000 150.360 37 Sm 0.50000000000000 0.25000000000000 0.75000000000000 150.360 38 Sm 0.25000000000000 0.50000000000000 0.75000000000000 150.360 39 Sm 0.75000000000000 0.50000000000000 0.25000000000000 150.360 40 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.857976900000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.857976900000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.857976900000002 Atomic positions (fractional): *1 O 0.13772946803356 0.86227053196644 0.66250300375340 15.999 > 1 2 O 0.66250300375340 0.13772946803356 0.86227053196644 15.999 > 2 3 O 0.86227053196644 0.33749699624660 0.86227053196644 15.999 > 3 4 O 0.36227053196644 0.16250300375340 0.63772946803356 15.999 > 4 5 O 0.33749699624660 0.13772946803356 0.13772946803356 15.999 > 5 6 O 0.36227053196644 0.36227053196644 0.83749699624660 15.999 > 6 7 O 0.13772946803356 0.13772946803356 0.33749699624660 15.999 > 7 8 O 0.33749699624660 0.86227053196644 0.86227053196644 15.999 > 8 9 O 0.16250300375340 0.36227053196644 0.63772946803356 15.999 > 9 10 O 0.13772946803356 0.33749699624660 0.13772946803356 15.999 > 10 11 O 0.13772946803356 0.66250300375340 0.86227053196644 15.999 > 11 12 O 0.86227053196644 0.13772946803356 0.66250300375340 15.999 > 12 *13 O 0.89896647421718 0.10103352578282 0.39074318733263 15.999 > 13 14 O 0.89074318733263 0.39896647421719 0.60103352578282 15.999 > 14 15 O 0.10103352578282 0.60925681266737 0.10103352578282 15.999 > 15 16 O 0.10103352578282 0.39074318733263 0.89896647421718 15.999 > 16 17 O 0.10103352578282 0.89896647421718 0.39074318733263 15.999 > 17 18 O 0.39896647421718 0.89074318733263 0.60103352578282 15.999 > 18 19 O 0.89896647421718 0.60925681266737 0.89896647421718 15.999 > 19 20 O 0.39074318733263 0.10103352578282 0.89896647421718 15.999 > 20 21 O 0.60925681266737 0.10103352578282 0.10103352578282 15.999 > 21 22 O 0.39896647421718 0.39896647421719 0.10925681266737 15.999 > 22 23 O 0.10103352578282 0.10103352578282 0.60925681266737 15.999 > 23 24 O 0.60925681266737 0.89896647421718 0.89896647421718 15.999 > 24 25 O 0.63772946803356 0.36227053196644 0.16250300375340 15.999 > 1 26 O 0.16250300375340 0.63772946803356 0.36227053196644 15.999 > 2 27 O 0.36227053196644 0.83749699624660 0.36227053196644 15.999 > 3 28 O 0.86227053196644 0.66250300375340 0.13772946803356 15.999 > 4 29 O 0.83749699624660 0.63772946803356 0.63772946803356 15.999 > 5 30 O 0.86227053196644 0.86227053196644 0.33749699624660 15.999 > 6 31 O 0.63772946803356 0.63772946803356 0.83749699624660 15.999 > 7 32 O 0.83749699624660 0.36227053196644 0.36227053196644 15.999 > 8 33 O 0.66250300375340 0.86227053196644 0.13772946803356 15.999 > 9 34 O 0.63772946803356 0.83749699624660 0.63772946803356 15.999 > 10 35 O 0.63772946803356 0.16250300375340 0.36227053196644 15.999 > 11 36 O 0.36227053196644 0.63772946803356 0.16250300375340 15.999 > 12 37 O 0.39896647421719 0.60103352578282 0.89074318733263 15.999 > 13 38 O 0.39074318733263 0.89896647421719 0.10103352578282 15.999 > 14 39 O 0.60103352578282 0.10925681266737 0.60103352578282 15.999 > 15 40 O 0.60103352578282 0.89074318733263 0.39896647421719 15.999 > 16 41 O 0.60103352578282 0.39896647421719 0.89074318733263 15.999 > 17 42 O 0.89896647421718 0.39074318733263 0.10103352578282 15.999 > 18 43 O 0.39896647421719 0.10925681266737 0.39896647421719 15.999 > 19 44 O 0.89074318733263 0.60103352578282 0.39896647421719 15.999 > 20 45 O 0.10925681266737 0.60103352578282 0.60103352578282 15.999 > 21 46 O 0.89896647421718 0.89896647421719 0.60925681266737 15.999 > 22 47 O 0.60103352578282 0.60103352578282 0.10925681266737 15.999 > 23 48 O 0.10925681266737 0.39896647421719 0.39896647421719 15.999 > 24 *49 Sb 0.24304903918349 0.24304903918349 0.75695096081651 121.760 > 25 50 Sb 0.25695096081651 0.25695096081651 0.25695096081651 121.760 > 26 51 Sb 0.25695096081651 0.74304903918349 0.74304903918349 121.760 > 27 52 Sb 0.74304903918349 0.25695096081651 0.74304903918349 121.760 > 28 *53 Sb 0.00000000000000 0.27805427555478 0.00000000000000 121.760 > 29 54 Sb 0.00000000000000 0.72194572444522 0.00000000000000 121.760 > 30 55 Sb 0.00000000000000 0.00000000000000 0.27805427555478 121.760 > 31 56 Sb 0.00000000000000 0.00000000000000 0.72194572444522 121.760 > 32 57 Sb 0.72194572444522 0.00000000000000 0.00000000000000 121.760 > 33 58 Sb 0.27805427555478 0.00000000000000 0.00000000000000 121.760 > 34 59 Sb 0.74304903918349 0.74304903918349 0.25695096081651 121.760 > 25 60 Sb 0.75695096081651 0.75695096081651 0.75695096081651 121.760 > 26 61 Sb 0.75695096081651 0.24304903918349 0.24304903918349 121.760 > 27 62 Sb 0.24304903918349 0.75695096081651 0.24304903918349 121.760 > 28 63 Sb 0.50000000000000 0.77805427555478 0.50000000000000 121.760 > 29 64 Sb 0.50000000000000 0.22194572444522 0.50000000000000 121.760 > 30 65 Sb 0.50000000000000 0.50000000000000 0.77805427555478 121.760 > 31 66 Sb 0.50000000000000 0.50000000000000 0.22194572444522 121.760 > 32 67 Sb 0.22194572444522 0.50000000000000 0.50000000000000 121.760 > 33 68 Sb 0.77805427555478 0.50000000000000 0.50000000000000 121.760 > 34 *69 Sm 0.00000000000000 0.50000000000000 0.75000000000000 150.360 > 35 70 Sm 0.25000000000000 0.00000000000000 0.50000000000000 150.360 > 36 71 Sm 0.25000000000000 0.50000000000000 0.00000000000000 150.360 > 37 72 Sm 0.50000000000000 0.25000000000000 0.00000000000000 150.360 > 38 73 Sm 0.00000000000000 0.25000000000000 0.50000000000000 150.360 > 39 74 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 40 75 Sm 0.50000000000000 0.00000000000000 0.25000000000000 150.360 > 35 76 Sm 0.75000000000000 0.50000000000000 0.00000000000000 150.360 > 36 77 Sm 0.75000000000000 0.00000000000000 0.50000000000000 150.360 > 37 78 Sm 0.00000000000000 0.75000000000000 0.50000000000000 150.360 > 38 79 Sm 0.50000000000000 0.75000000000000 0.00000000000000 150.360 > 39 80 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.857976900000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.857976900000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.857976900000002 Atomic positions (fractional): *1 O 0.13772946803356 0.86227053196644 0.66250300375340 15.999 > 1 2 O 0.66250300375340 0.13772946803356 0.86227053196644 15.999 > 2 3 O 0.86227053196644 0.33749699624660 0.86227053196644 15.999 > 3 4 O 0.36227053196644 0.16250300375340 0.63772946803356 15.999 > 4 5 O 0.33749699624660 0.13772946803356 0.13772946803356 15.999 > 5 6 O 0.36227053196644 0.36227053196644 0.83749699624660 15.999 > 6 7 O 0.13772946803356 0.13772946803356 0.33749699624660 15.999 > 7 8 O 0.33749699624660 0.86227053196644 0.86227053196644 15.999 > 8 9 O 0.16250300375340 0.36227053196644 0.63772946803356 15.999 > 9 10 O 0.13772946803356 0.33749699624660 0.13772946803356 15.999 > 10 11 O 0.13772946803356 0.66250300375340 0.86227053196644 15.999 > 11 12 O 0.86227053196644 0.13772946803356 0.66250300375340 15.999 > 12 *13 O 0.89896647421718 0.10103352578282 0.39074318733263 15.999 > 13 14 O 0.89074318733263 0.39896647421719 0.60103352578282 15.999 > 14 15 O 0.10103352578282 0.60925681266737 0.10103352578282 15.999 > 15 16 O 0.10103352578282 0.39074318733263 0.89896647421718 15.999 > 16 17 O 0.10103352578282 0.89896647421718 0.39074318733263 15.999 > 17 18 O 0.39896647421718 0.89074318733263 0.60103352578282 15.999 > 18 19 O 0.89896647421718 0.60925681266737 0.89896647421718 15.999 > 19 20 O 0.39074318733263 0.10103352578282 0.89896647421718 15.999 > 20 21 O 0.60925681266737 0.10103352578282 0.10103352578282 15.999 > 21 22 O 0.39896647421718 0.39896647421719 0.10925681266737 15.999 > 22 23 O 0.10103352578282 0.10103352578282 0.60925681266737 15.999 > 23 24 O 0.60925681266737 0.89896647421718 0.89896647421718 15.999 > 24 25 O 0.63772946803356 0.36227053196644 0.16250300375340 15.999 > 1 26 O 0.16250300375340 0.63772946803356 0.36227053196644 15.999 > 2 27 O 0.36227053196644 0.83749699624660 0.36227053196644 15.999 > 3 28 O 0.86227053196644 0.66250300375340 0.13772946803356 15.999 > 4 29 O 0.83749699624660 0.63772946803356 0.63772946803356 15.999 > 5 30 O 0.86227053196644 0.86227053196644 0.33749699624660 15.999 > 6 31 O 0.63772946803356 0.63772946803356 0.83749699624660 15.999 > 7 32 O 0.83749699624660 0.36227053196644 0.36227053196644 15.999 > 8 33 O 0.66250300375340 0.86227053196644 0.13772946803356 15.999 > 9 34 O 0.63772946803356 0.83749699624660 0.63772946803356 15.999 > 10 35 O 0.63772946803356 0.16250300375340 0.36227053196644 15.999 > 11 36 O 0.36227053196644 0.63772946803356 0.16250300375340 15.999 > 12 37 O 0.39896647421719 0.60103352578282 0.89074318733263 15.999 > 13 38 O 0.39074318733263 0.89896647421719 0.10103352578282 15.999 > 14 39 O 0.60103352578282 0.10925681266737 0.60103352578282 15.999 > 15 40 O 0.60103352578282 0.89074318733263 0.39896647421719 15.999 > 16 41 O 0.60103352578282 0.39896647421719 0.89074318733263 15.999 > 17 42 O 0.89896647421718 0.39074318733263 0.10103352578282 15.999 > 18 43 O 0.39896647421719 0.10925681266737 0.39896647421719 15.999 > 19 44 O 0.89074318733263 0.60103352578282 0.39896647421719 15.999 > 20 45 O 0.10925681266737 0.60103352578282 0.60103352578282 15.999 > 21 46 O 0.89896647421718 0.89896647421719 0.60925681266737 15.999 > 22 47 O 0.60103352578282 0.60103352578282 0.10925681266737 15.999 > 23 48 O 0.10925681266737 0.39896647421719 0.39896647421719 15.999 > 24 *49 Sb 0.24304903918349 0.24304903918349 0.75695096081651 121.760 > 25 50 Sb 0.25695096081651 0.25695096081651 0.25695096081651 121.760 > 26 51 Sb 0.25695096081651 0.74304903918349 0.74304903918349 121.760 > 27 52 Sb 0.74304903918349 0.25695096081651 0.74304903918349 121.760 > 28 *53 Sb 0.00000000000000 0.27805427555478 0.00000000000000 121.760 > 29 54 Sb 0.00000000000000 0.72194572444522 0.00000000000000 121.760 > 30 55 Sb 0.00000000000000 0.00000000000000 0.27805427555478 121.760 > 31 56 Sb 0.00000000000000 0.00000000000000 0.72194572444522 121.760 > 32 57 Sb 0.72194572444522 0.00000000000000 0.00000000000000 121.760 > 33 58 Sb 0.27805427555478 0.00000000000000 0.00000000000000 121.760 > 34 59 Sb 0.74304903918349 0.74304903918349 0.25695096081651 121.760 > 25 60 Sb 0.75695096081651 0.75695096081651 0.75695096081651 121.760 > 26 61 Sb 0.75695096081651 0.24304903918349 0.24304903918349 121.760 > 27 62 Sb 0.24304903918349 0.75695096081651 0.24304903918349 121.760 > 28 63 Sb 0.50000000000000 0.77805427555478 0.50000000000000 121.760 > 29 64 Sb 0.50000000000000 0.22194572444522 0.50000000000000 121.760 > 30 65 Sb 0.50000000000000 0.50000000000000 0.77805427555478 121.760 > 31 66 Sb 0.50000000000000 0.50000000000000 0.22194572444522 121.760 > 32 67 Sb 0.22194572444522 0.50000000000000 0.50000000000000 121.760 > 33 68 Sb 0.77805427555478 0.50000000000000 0.50000000000000 121.760 > 34 *69 Sm 0.00000000000000 0.50000000000000 0.75000000000000 150.360 > 35 70 Sm 0.25000000000000 0.00000000000000 0.50000000000000 150.360 > 36 71 Sm 0.25000000000000 0.50000000000000 0.00000000000000 150.360 > 37 72 Sm 0.50000000000000 0.25000000000000 0.00000000000000 150.360 > 38 73 Sm 0.00000000000000 0.25000000000000 0.50000000000000 150.360 > 39 74 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 40 75 Sm 0.50000000000000 0.00000000000000 0.25000000000000 150.360 > 35 76 Sm 0.75000000000000 0.50000000000000 0.00000000000000 150.360 > 36 77 Sm 0.75000000000000 0.00000000000000 0.50000000000000 150.360 > 37 78 Sm 0.00000000000000 0.75000000000000 0.50000000000000 150.360 > 38 79 Sm 0.50000000000000 0.75000000000000 0.00000000000000 150.360 > 39 80 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1346549 0.0000000 0.0000000 0.0000000 5.1346549 0.0000000 0.0000000 0.0000000 5.1346549 -------------------------- Born effective charges -------------------------- 1 O -2.8273967 1.2050305 0.0892356 1.2050305 -2.8273967 -0.0892356 -0.5208672 0.5208672 -1.8438419 2 O -1.8438419 -0.5208672 0.5208672 0.0892356 -2.8273967 1.2050305 -0.0892356 1.2050305 -2.8273967 3 O -2.8273967 0.0892356 -1.2050305 -0.5208672 -1.8438419 -0.5208672 -1.2050305 0.0892356 -2.8273967 4 O -2.8273967 -0.0892356 1.2050305 0.5208672 -1.8438419 -0.5208672 1.2050305 0.0892356 -2.8273967 5 O -1.8438419 0.5208672 0.5208672 -0.0892356 -2.8273967 -1.2050305 -0.0892356 -1.2050305 -2.8273967 6 O -2.8273967 -1.2050305 0.0892356 -1.2050305 -2.8273967 0.0892356 -0.5208672 -0.5208672 -1.8438419 7 O -2.8273967 -1.2050305 -0.0892356 -1.2050305 -2.8273967 -0.0892356 0.5208672 0.5208672 -1.8438419 8 O -1.8438419 -0.5208672 -0.5208672 0.0892356 -2.8273967 -1.2050305 0.0892356 -1.2050305 -2.8273967 9 O -1.8438419 0.5208672 -0.5208672 -0.0892356 -2.8273967 1.2050305 0.0892356 1.2050305 -2.8273967 10 O -2.8273967 -0.0892356 -1.2050305 0.5208672 -1.8438419 0.5208672 -1.2050305 -0.0892356 -2.8273967 11 O -2.8273967 0.0892356 1.2050305 -0.5208672 -1.8438419 0.5208672 1.2050305 -0.0892356 -2.8273967 12 O -2.8273967 1.2050305 -0.0892356 1.2050305 -2.8273967 0.0892356 0.5208672 -0.5208672 -1.8438419 13 O -2.6449495 0.0886887 0.4551641 0.0886887 -2.6449495 -0.4551641 0.3626940 -0.3626940 -2.3935684 14 O -2.3935684 0.3626940 -0.3626940 0.4551641 -2.6449495 0.0886887 -0.4551641 0.0886887 -2.6449495 15 O -2.6449495 0.4551641 -0.0886887 0.3626940 -2.3935684 0.3626940 -0.0886887 0.4551641 -2.6449495 16 O -2.6449495 -0.4551641 0.0886887 -0.3626940 -2.3935684 0.3626940 0.0886887 0.4551641 -2.6449495 17 O -2.6449495 0.0886887 -0.4551641 0.0886887 -2.6449495 0.4551641 -0.3626940 0.3626940 -2.3935684 18 O -2.6449495 0.4551641 0.0886887 0.3626940 -2.3935684 -0.3626940 0.0886887 -0.4551641 -2.6449495 19 O -2.6449495 -0.4551641 -0.0886887 -0.3626940 -2.3935684 -0.3626940 -0.0886887 -0.4551641 -2.6449495 20 O -2.3935684 -0.3626940 0.3626940 -0.4551641 -2.6449495 0.0886887 0.4551641 0.0886887 -2.6449495 21 O -2.3935684 0.3626940 0.3626940 0.4551641 -2.6449495 -0.0886887 0.4551641 -0.0886887 -2.6449495 22 O -2.6449495 -0.0886887 -0.4551641 -0.0886887 -2.6449495 -0.4551641 -0.3626940 -0.3626940 -2.3935684 23 O -2.6449495 -0.0886887 0.4551641 -0.0886887 -2.6449495 0.4551641 0.3626940 0.3626940 -2.3935684 24 O -2.3935684 -0.3626940 -0.3626940 -0.4551641 -2.6449495 -0.0886887 -0.4551641 -0.0886887 -2.6449495 25 Sb 3.8420502 -0.6889036 0.6889036 -0.6889036 3.8420502 0.6889036 0.6889036 0.6889036 3.8420502 26 Sb 3.8420502 -0.6889036 -0.6889036 -0.6889036 3.8420502 -0.6889036 -0.6889036 -0.6889036 3.8420502 27 Sb 3.8420502 0.6889036 0.6889036 0.6889036 3.8420502 -0.6889036 0.6889036 -0.6889036 3.8420502 28 Sb 3.8420502 0.6889036 -0.6889036 0.6889036 3.8420502 0.6889036 -0.6889036 0.6889036 3.8420502 29 Sb 4.1210577 0.0000000 0.5883031 0.0000000 2.3071901 -0.0000000 0.5883031 -0.0000000 4.1210577 30 Sb 4.1210577 0.0000000 -0.5883031 0.0000000 2.3071901 -0.0000000 -0.5883031 -0.0000000 4.1210577 31 Sb 4.1210577 0.5883031 0.0000000 0.5883031 4.1210577 -0.0000000 0.0000000 -0.0000000 2.3071901 32 Sb 4.1210577 -0.5883031 0.0000000 -0.5883031 4.1210577 -0.0000000 0.0000000 -0.0000000 2.3071901 33 Sb 2.3071901 0.0000000 0.0000000 0.0000000 4.1210577 -0.5883031 0.0000000 -0.5883031 4.1210577 34 Sb 2.3071901 0.0000000 0.0000000 0.0000000 4.1210577 0.5883031 0.0000000 0.5883031 4.1210577 35 Sm 3.7176689 0.0344086 0.0000000 -0.0344086 3.7176689 -0.0000000 0.0000000 -0.0000000 4.6954617 36 Sm 4.6954617 0.0000000 0.0000000 0.0000000 3.7176689 -0.0344086 0.0000000 0.0344086 3.7176689 37 Sm 4.6954617 0.0000000 0.0000000 0.0000000 3.7176689 0.0344086 0.0000000 -0.0344086 3.7176689 38 Sm 3.7176689 0.0000000 0.0344086 0.0000000 4.6954617 -0.0000000 -0.0344086 -0.0000000 3.7176689 39 Sm 3.7176689 0.0000000 -0.0344086 0.0000000 4.6954617 -0.0000000 0.0344086 -0.0000000 3.7176689 40 Sm 3.7176689 -0.0344086 0.0000000 0.0344086 3.7176689 -0.0000000 0.0000000 -0.0000000 4.6954617 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 17544/17544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 668 Number of blocks in projector: 668 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: 414 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 254 Use standard eigh solver. Tree of FC basis block matrices: - (668, 650), data: False |-- (254, 245), data: True |-- (414, 405), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.417 Solver_block: 200 / 240 - Time: 0.425 Solver_block: 240 / 240 - Time: 0.199 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.049 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 17544/17544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 668 Number of blocks in projector: 668 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: 414 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 254 Use standard eigh solver. Tree of FC basis block matrices: - (668, 650), data: False |-- (254, 245), data: True |-- (414, 405), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 2026-01-07 19:24:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:24:58]------------------------- Compiled with OpenMP support (max 128 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.428988450000001 5.428988450000001 5.428988450000001 b 5.428988450000001 -5.428988450000001 5.428988450000001 c 5.428988450000001 5.428988450000001 -5.428988450000001 Atomic positions (fractional): 1 O 0.52477353571984 0.80023247178696 0.00000000000000 15.999 2 O 0.00000000000000 0.52477353571984 0.80023247178696 15.999 3 O 0.19976752821304 0.72454106393288 0.19976752821304 15.999 4 O 0.80023247178696 0.00000000000000 0.52477353571984 15.999 5 O 0.27545893606712 0.47522646428016 0.47522646428016 15.999 6 O 0.19976752821304 0.19976752821304 0.72454106393288 15.999 7 O 0.47522646428016 0.47522646428016 0.27545893606712 15.999 8 O 0.72454106393288 0.19976752821304 0.19976752821304 15.999 9 O 0.00000000000000 0.80023247178696 0.52477353571984 15.999 10 O 0.47522646428016 0.27545893606712 0.47522646428016 15.999 11 O 0.52477353571984 0.00000000000000 0.80023247178696 15.999 12 O 0.80023247178696 0.52477353571984 0.00000000000000 15.999 13 O 0.49177671311545 0.28970966154982 0.00000000000000 15.999 14 O 0.00000000000000 0.49177671311545 0.28970966154982 15.999 15 O 0.71029033845018 0.20206705156563 0.71029033845018 15.999 16 O 0.28970966154982 0.00000000000000 0.49177671311545 15.999 17 O 0.28970966154982 0.49177671311545 0.00000000000000 15.999 18 O 0.49177671311545 0.00000000000000 0.28970966154982 15.999 19 O 0.50822328688455 0.79793294843437 0.50822328688455 15.999 20 O 0.00000000000000 0.28970966154982 0.49177671311545 15.999 21 O 0.20206705156563 0.71029033845018 0.71029033845018 15.999 22 O 0.50822328688455 0.50822328688455 0.79793294843437 15.999 23 O 0.71029033845018 0.71029033845018 0.20206705156563 15.999 24 O 0.79793294843437 0.50822328688455 0.50822328688455 15.999 25 Sb 0.00000000000000 0.00000000000000 0.48609807836698 121.760 26 Sb 0.51390192163302 0.51390192163302 0.51390192163302 121.760 27 Sb 0.48609807836698 0.00000000000000 0.00000000000000 121.760 28 Sb 0.00000000000000 0.48609807836698 0.00000000000000 121.760 29 Sb 0.27805427555478 0.00000000000000 0.27805427555478 121.760 30 Sb 0.72194572444522 0.00000000000000 0.72194572444522 121.760 31 Sb 0.27805427555478 0.27805427555478 0.00000000000000 121.760 32 Sb 0.72194572444522 0.72194572444522 0.00000000000000 121.760 33 Sb 0.00000000000000 0.72194572444522 0.72194572444522 121.760 34 Sb 0.00000000000000 0.27805427555478 0.27805427555478 121.760 35 Sm 0.25000000000000 0.75000000000000 0.50000000000000 150.360 36 Sm 0.50000000000000 0.75000000000000 0.25000000000000 150.360 37 Sm 0.50000000000000 0.25000000000000 0.75000000000000 150.360 38 Sm 0.25000000000000 0.50000000000000 0.75000000000000 150.360 39 Sm 0.75000000000000 0.50000000000000 0.25000000000000 150.360 40 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.857976900000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.857976900000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.857976900000002 Atomic positions (fractional): 1 O 0.13772946803356 0.86227053196644 0.66250300375340 15.999 > 1 2 O 0.66250300375340 0.13772946803356 0.86227053196644 15.999 > 2 3 O 0.86227053196644 0.33749699624660 0.86227053196644 15.999 > 3 4 O 0.36227053196644 0.16250300375340 0.63772946803356 15.999 > 4 5 O 0.33749699624660 0.13772946803356 0.13772946803356 15.999 > 5 6 O 0.36227053196644 0.36227053196644 0.83749699624660 15.999 > 6 7 O 0.13772946803356 0.13772946803356 0.33749699624660 15.999 > 7 8 O 0.33749699624660 0.86227053196644 0.86227053196644 15.999 > 8 9 O 0.16250300375340 0.36227053196644 0.63772946803356 15.999 > 9 10 O 0.13772946803356 0.33749699624660 0.13772946803356 15.999 > 10 11 O 0.13772946803356 0.66250300375340 0.86227053196644 15.999 > 11 12 O 0.86227053196644 0.13772946803356 0.66250300375340 15.999 > 12 13 O 0.89896647421718 0.10103352578282 0.39074318733263 15.999 > 13 14 O 0.89074318733263 0.39896647421719 0.60103352578282 15.999 > 14 15 O 0.10103352578282 0.60925681266737 0.10103352578282 15.999 > 15 16 O 0.10103352578282 0.39074318733263 0.89896647421718 15.999 > 16 17 O 0.10103352578282 0.89896647421718 0.39074318733263 15.999 > 17 18 O 0.39896647421718 0.89074318733263 0.60103352578282 15.999 > 18 19 O 0.89896647421718 0.60925681266737 0.89896647421718 15.999 > 19 20 O 0.39074318733263 0.10103352578282 0.89896647421718 15.999 > 20 21 O 0.60925681266737 0.10103352578282 0.10103352578282 15.999 > 21 22 O 0.39896647421718 0.39896647421719 0.10925681266737 15.999 > 22 23 O 0.10103352578282 0.10103352578282 0.60925681266737 15.999 > 23 24 O 0.60925681266737 0.89896647421718 0.89896647421718 15.999 > 24 25 O 0.63772946803356 0.36227053196644 0.16250300375340 15.999 > 1 26 O 0.16250300375340 0.63772946803356 0.36227053196644 15.999 > 2 27 O 0.36227053196644 0.83749699624660 0.36227053196644 15.999 > 3 28 O 0.86227053196644 0.66250300375340 0.13772946803356 15.999 > 4 29 O 0.83749699624660 0.63772946803356 0.63772946803356 15.999 > 5 30 O 0.86227053196644 0.86227053196644 0.33749699624660 15.999 > 6 31 O 0.63772946803356 0.63772946803356 0.83749699624660 15.999 > 7 32 O 0.83749699624660 0.36227053196644 0.36227053196644 15.999 > 8 33 O 0.66250300375340 0.86227053196644 0.13772946803356 15.999 > 9 34 O 0.63772946803356 0.83749699624660 0.63772946803356 15.999 > 10 35 O 0.63772946803356 0.16250300375340 0.36227053196644 15.999 > 11 36 O 0.36227053196644 0.63772946803356 0.16250300375340 15.999 > 12 37 O 0.39896647421719 0.60103352578282 0.89074318733263 15.999 > 13 38 O 0.39074318733263 0.89896647421719 0.10103352578282 15.999 > 14 39 O 0.60103352578282 0.10925681266737 0.60103352578282 15.999 > 15 40 O 0.60103352578282 0.89074318733263 0.39896647421719 15.999 > 16 41 O 0.60103352578282 0.39896647421719 0.89074318733263 15.999 > 17 42 O 0.89896647421718 0.39074318733263 0.10103352578282 15.999 > 18 43 O 0.39896647421719 0.10925681266737 0.39896647421719 15.999 > 19 44 O 0.89074318733263 0.60103352578282 0.39896647421719 15.999 > 20 45 O 0.10925681266737 0.60103352578282 0.60103352578282 15.999 > 21 46 O 0.89896647421718 0.89896647421719 0.60925681266737 15.999 > 22 47 O 0.60103352578282 0.60103352578282 0.10925681266737 15.999 > 23 48 O 0.10925681266737 0.39896647421719 0.39896647421719 15.999 > 24 49 Sb 0.24304903918349 0.24304903918349 0.75695096081651 121.760 > 49 50 Sb 0.25695096081651 0.25695096081651 0.25695096081651 121.760 > 50 51 Sb 0.25695096081651 0.74304903918349 0.74304903918349 121.760 > 51 52 Sb 0.74304903918349 0.25695096081651 0.74304903918349 121.760 > 52 53 Sb 0.00000000000000 0.27805427555478 0.00000000000000 121.760 > 53 54 Sb 0.00000000000000 0.72194572444522 0.00000000000000 121.760 > 54 55 Sb 0.00000000000000 0.00000000000000 0.27805427555478 121.760 > 55 56 Sb 0.00000000000000 0.00000000000000 0.72194572444522 121.760 > 56 57 Sb 0.72194572444522 0.00000000000000 0.00000000000000 121.760 > 57 58 Sb 0.27805427555478 0.00000000000000 0.00000000000000 121.760 > 58 59 Sb 0.74304903918349 0.74304903918349 0.25695096081651 121.760 > 49 60 Sb 0.75695096081651 0.75695096081651 0.75695096081651 121.760 > 50 61 Sb 0.75695096081651 0.24304903918349 0.24304903918349 121.760 > 51 62 Sb 0.24304903918349 0.75695096081651 0.24304903918349 121.760 > 52 63 Sb 0.50000000000000 0.77805427555478 0.50000000000000 121.760 > 53 64 Sb 0.50000000000000 0.22194572444522 0.50000000000000 121.760 > 54 65 Sb 0.50000000000000 0.50000000000000 0.77805427555478 121.760 > 55 66 Sb 0.50000000000000 0.50000000000000 0.22194572444522 121.760 > 56 67 Sb 0.22194572444522 0.50000000000000 0.50000000000000 121.760 > 57 68 Sb 0.77805427555478 0.50000000000000 0.50000000000000 121.760 > 58 69 Sm 0.00000000000000 0.50000000000000 0.75000000000000 150.360 > 69 70 Sm 0.25000000000000 0.00000000000000 0.50000000000000 150.360 > 70 71 Sm 0.25000000000000 0.50000000000000 0.00000000000000 150.360 > 71 72 Sm 0.50000000000000 0.25000000000000 0.00000000000000 150.360 > 72 73 Sm 0.00000000000000 0.25000000000000 0.50000000000000 150.360 > 73 74 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 74 75 Sm 0.50000000000000 0.00000000000000 0.25000000000000 150.360 > 69 76 Sm 0.75000000000000 0.50000000000000 0.00000000000000 150.360 > 70 77 Sm 0.75000000000000 0.00000000000000 0.50000000000000 150.360 > 71 78 Sm 0.00000000000000 0.75000000000000 0.50000000000000 150.360 > 72 79 Sm 0.50000000000000 0.75000000000000 0.00000000000000 150.360 > 73 80 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 74 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1346549 0.0000000 0.0000000 0.0000000 5.1346549 0.0000000 0.0000000 0.0000000 5.1346549 -------------------------- Born effective charges -------------------------- 1 O -2.8273967 1.2050305 0.0892356 1.2050305 -2.8273967 -0.0892356 -0.5208672 0.5208672 -1.8438419 2 O -1.8438419 -0.5208672 0.5208672 0.0892356 -2.8273967 1.2050305 -0.0892356 1.2050305 -2.8273967 3 O -2.8273967 0.0892356 -1.2050305 -0.5208672 -1.8438419 -0.5208672 -1.2050305 0.0892356 -2.8273967 4 O -2.8273967 -0.0892356 1.2050305 0.5208672 -1.8438419 -0.5208672 1.2050305 0.0892356 -2.8273967 5 O -1.8438419 0.5208672 0.5208672 -0.0892356 -2.8273967 -1.2050305 -0.0892356 -1.2050305 -2.8273967 6 O -2.8273967 -1.2050305 0.0892356 -1.2050305 -2.8273967 0.0892356 -0.5208672 -0.5208672 -1.8438419 7 O -2.8273967 -1.2050305 -0.0892356 -1.2050305 -2.8273967 -0.0892356 0.5208672 0.5208672 -1.8438419 8 O -1.8438419 -0.5208672 -0.5208672 0.0892356 -2.8273967 -1.2050305 0.0892356 -1.2050305 -2.8273967 9 O -1.8438419 0.5208672 -0.5208672 -0.0892356 -2.8273967 1.2050305 0.0892356 1.2050305 -2.8273967 10 O -2.8273967 -0.0892356 -1.2050305 0.5208672 -1.8438419 0.5208672 -1.2050305 -0.0892356 -2.8273967 11 O -2.8273967 0.0892356 1.2050305 -0.5208672 -1.8438419 0.5208672 1.2050305 -0.0892356 -2.8273967 12 O -2.8273967 1.2050305 -0.0892356 1.2050305 -2.8273967 0.0892356 0.5208672 -0.5208672 -1.8438419 13 O -2.6449495 0.0886887 0.4551641 0.0886887 -2.6449495 -0.4551641 0.3626940 -0.3626940 -2.3935684 14 O -2.3935684 0.3626940 -0.3626940 0.4551641 -2.6449495 0.0886887 -0.4551641 0.0886887 -2.6449495 15 O -2.6449495 0.4551641 -0.0886887 0.3626940 -2.3935684 0.3626940 -0.0886887 0.4551641 -2.6449495 16 O -2.6449495 -0.4551641 0.0886887 -0.3626940 -2.3935684 0.3626940 0.0886887 0.4551641 -2.6449495 17 O -2.6449495 0.0886887 -0.4551641 0.0886887 -2.6449495 0.4551641 -0.3626940 0.3626940 -2.3935684 18 O -2.6449495 0.4551641 0.0886887 0.3626940 -2.3935684 -0.3626940 0.0886887 -0.4551641 -2.6449495 19 O -2.6449495 -0.4551641 -0.0886887 -0.3626940 -2.3935684 -0.3626940 -0.0886887 -0.4551641 -2.6449495 20 O -2.3935684 -0.3626940 0.3626940 -0.4551641 -2.6449495 0.0886887 0.4551641 0.0886887 -2.6449495 21 O -2.3935684 0.3626940 0.3626940 0.4551641 -2.6449495 -0.0886887 0.4551641 -0.0886887 -2.6449495 22 O -2.6449495 -0.0886887 -0.4551641 -0.0886887 -2.6449495 -0.4551641 -0.3626940 -0.3626940 -2.3935684 23 O -2.6449495 -0.0886887 0.4551641 -0.0886887 -2.6449495 0.4551641 0.3626940 0.3626940 -2.3935684 24 O -2.3935684 -0.3626940 -0.3626940 -0.4551641 -2.6449495 -0.0886887 -0.4551641 -0.0886887 -2.6449495 25 Sb 3.8420502 -0.6889036 0.6889036 -0.6889036 3.8420502 0.6889036 0.6889036 0.6889036 3.8420502 26 Sb 3.8420502 -0.6889036 -0.6889036 -0.6889036 3.8420502 -0.6889036 -0.6889036 -0.6889036 3.8420502 27 Sb 3.8420502 0.6889036 0.6889036 0.6889036 3.8420502 -0.6889036 0.6889036 -0.6889036 3.8420502 28 Sb 3.8420502 0.6889036 -0.6889036 0.6889036 3.8420502 0.6889036 -0.6889036 0.6889036 3.8420502 29 Sb 4.1210577 0.0000000 0.5883031 0.0000000 2.3071901 -0.0000000 0.5883031 -0.0000000 4.1210577 30 Sb 4.1210577 0.0000000 -0.5883031 0.0000000 2.3071901 -0.0000000 -0.5883031 -0.0000000 4.1210577 31 Sb 4.1210577 0.5883031 0.0000000 0.5883031 4.1210577 -0.0000000 0.0000000 -0.0000000 2.3071901 32 Sb 4.1210577 -0.5883031 0.0000000 -0.5883031 4.1210577 -0.0000000 0.0000000 -0.0000000 2.3071901 33 Sb 2.3071901 0.0000000 0.0000000 0.0000000 4.1210577 -0.5883031 0.0000000 -0.5883031 4.1210577 34 Sb 2.3071901 0.0000000 0.0000000 0.0000000 4.1210577 0.5883031 0.0000000 0.5883031 4.1210577 35 Sm 3.7176689 0.0344086 0.0000000 -0.0344086 3.7176689 -0.0000000 0.0000000 -0.0000000 4.6954617 36 Sm 4.6954617 0.0000000 0.0000000 0.0000000 3.7176689 -0.0344086 0.0000000 0.0344086 3.7176689 37 Sm 4.6954617 0.0000000 0.0000000 0.0000000 3.7176689 0.0344086 0.0000000 -0.0344086 3.7176689 38 Sm 3.7176689 0.0000000 0.0344086 0.0000000 4.6954617 -0.0000000 -0.0344086 -0.0000000 3.7176689 39 Sm 3.7176689 0.0000000 -0.0344086 0.0000000 4.6954617 -0.0000000 0.0344086 -0.0000000 3.7176689 40 Sm 3.7176689 -0.0344086 0.0000000 0.0344086 3.7176689 -0.0000000 0.0000000 -0.0000000 4.6954617 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 53, 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] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 2026-01-07 19:25:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:25:09]------------------------- Compiled with OpenMP support (max 128 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.428988450000001 5.428988450000001 5.428988450000001 b 5.428988450000001 -5.428988450000001 5.428988450000001 c 5.428988450000001 5.428988450000001 -5.428988450000001 Atomic positions (fractional): 1 O 0.52477353571984 0.80023247178696 0.00000000000000 15.999 2 O 0.00000000000000 0.52477353571984 0.80023247178696 15.999 3 O 0.19976752821304 0.72454106393288 0.19976752821304 15.999 4 O 0.80023247178696 0.00000000000000 0.52477353571984 15.999 5 O 0.27545893606712 0.47522646428016 0.47522646428016 15.999 6 O 0.19976752821304 0.19976752821304 0.72454106393288 15.999 7 O 0.47522646428016 0.47522646428016 0.27545893606712 15.999 8 O 0.72454106393288 0.19976752821304 0.19976752821304 15.999 9 O 0.00000000000000 0.80023247178696 0.52477353571984 15.999 10 O 0.47522646428016 0.27545893606712 0.47522646428016 15.999 11 O 0.52477353571984 0.00000000000000 0.80023247178696 15.999 12 O 0.80023247178696 0.52477353571984 0.00000000000000 15.999 13 O 0.49177671311545 0.28970966154982 0.00000000000000 15.999 14 O 0.00000000000000 0.49177671311545 0.28970966154982 15.999 15 O 0.71029033845018 0.20206705156563 0.71029033845018 15.999 16 O 0.28970966154982 0.00000000000000 0.49177671311545 15.999 17 O 0.28970966154982 0.49177671311545 0.00000000000000 15.999 18 O 0.49177671311545 0.00000000000000 0.28970966154982 15.999 19 O 0.50822328688455 0.79793294843437 0.50822328688455 15.999 20 O 0.00000000000000 0.28970966154982 0.49177671311545 15.999 21 O 0.20206705156563 0.71029033845018 0.71029033845018 15.999 22 O 0.50822328688455 0.50822328688455 0.79793294843437 15.999 23 O 0.71029033845018 0.71029033845018 0.20206705156563 15.999 24 O 0.79793294843437 0.50822328688455 0.50822328688455 15.999 25 Sb 0.00000000000000 0.00000000000000 0.48609807836698 121.760 26 Sb 0.51390192163302 0.51390192163302 0.51390192163302 121.760 27 Sb 0.48609807836698 0.00000000000000 0.00000000000000 121.760 28 Sb 0.00000000000000 0.48609807836698 0.00000000000000 121.760 29 Sb 0.27805427555478 0.00000000000000 0.27805427555478 121.760 30 Sb 0.72194572444522 0.00000000000000 0.72194572444522 121.760 31 Sb 0.27805427555478 0.27805427555478 0.00000000000000 121.760 32 Sb 0.72194572444522 0.72194572444522 0.00000000000000 121.760 33 Sb 0.00000000000000 0.72194572444522 0.72194572444522 121.760 34 Sb 0.00000000000000 0.27805427555478 0.27805427555478 121.760 35 Sm 0.25000000000000 0.75000000000000 0.50000000000000 150.360 36 Sm 0.50000000000000 0.75000000000000 0.25000000000000 150.360 37 Sm 0.50000000000000 0.25000000000000 0.75000000000000 150.360 38 Sm 0.25000000000000 0.50000000000000 0.75000000000000 150.360 39 Sm 0.75000000000000 0.50000000000000 0.25000000000000 150.360 40 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.857976900000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.857976900000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.857976900000002 Atomic positions (fractional): 1 O 0.13772946803356 0.86227053196644 0.66250300375340 15.999 > 1 2 O 0.66250300375340 0.13772946803356 0.86227053196644 15.999 > 2 3 O 0.86227053196644 0.33749699624660 0.86227053196644 15.999 > 3 4 O 0.36227053196644 0.16250300375340 0.63772946803356 15.999 > 4 5 O 0.33749699624660 0.13772946803356 0.13772946803356 15.999 > 5 6 O 0.36227053196644 0.36227053196644 0.83749699624660 15.999 > 6 7 O 0.13772946803356 0.13772946803356 0.33749699624660 15.999 > 7 8 O 0.33749699624660 0.86227053196644 0.86227053196644 15.999 > 8 9 O 0.16250300375340 0.36227053196644 0.63772946803356 15.999 > 9 10 O 0.13772946803356 0.33749699624660 0.13772946803356 15.999 > 10 11 O 0.13772946803356 0.66250300375340 0.86227053196644 15.999 > 11 12 O 0.86227053196644 0.13772946803356 0.66250300375340 15.999 > 12 13 O 0.89896647421718 0.10103352578282 0.39074318733263 15.999 > 13 14 O 0.89074318733263 0.39896647421719 0.60103352578282 15.999 > 14 15 O 0.10103352578282 0.60925681266737 0.10103352578282 15.999 > 15 16 O 0.10103352578282 0.39074318733263 0.89896647421718 15.999 > 16 17 O 0.10103352578282 0.89896647421718 0.39074318733263 15.999 > 17 18 O 0.39896647421718 0.89074318733263 0.60103352578282 15.999 > 18 19 O 0.89896647421718 0.60925681266737 0.89896647421718 15.999 > 19 20 O 0.39074318733263 0.10103352578282 0.89896647421718 15.999 > 20 21 O 0.60925681266737 0.10103352578282 0.10103352578282 15.999 > 21 22 O 0.39896647421718 0.39896647421719 0.10925681266737 15.999 > 22 23 O 0.10103352578282 0.10103352578282 0.60925681266737 15.999 > 23 24 O 0.60925681266737 0.89896647421718 0.89896647421718 15.999 > 24 25 O 0.63772946803356 0.36227053196644 0.16250300375340 15.999 > 1 26 O 0.16250300375340 0.63772946803356 0.36227053196644 15.999 > 2 27 O 0.36227053196644 0.83749699624660 0.36227053196644 15.999 > 3 28 O 0.86227053196644 0.66250300375340 0.13772946803356 15.999 > 4 29 O 0.83749699624660 0.63772946803356 0.63772946803356 15.999 > 5 30 O 0.86227053196644 0.86227053196644 0.33749699624660 15.999 > 6 31 O 0.63772946803356 0.63772946803356 0.83749699624660 15.999 > 7 32 O 0.83749699624660 0.36227053196644 0.36227053196644 15.999 > 8 33 O 0.66250300375340 0.86227053196644 0.13772946803356 15.999 > 9 34 O 0.63772946803356 0.83749699624660 0.63772946803356 15.999 > 10 35 O 0.63772946803356 0.16250300375340 0.36227053196644 15.999 > 11 36 O 0.36227053196644 0.63772946803356 0.16250300375340 15.999 > 12 37 O 0.39896647421719 0.60103352578282 0.89074318733263 15.999 > 13 38 O 0.39074318733263 0.89896647421719 0.10103352578282 15.999 > 14 39 O 0.60103352578282 0.10925681266737 0.60103352578282 15.999 > 15 40 O 0.60103352578282 0.89074318733263 0.39896647421719 15.999 > 16 41 O 0.60103352578282 0.39896647421719 0.89074318733263 15.999 > 17 42 O 0.89896647421718 0.39074318733263 0.10103352578282 15.999 > 18 43 O 0.39896647421719 0.10925681266737 0.39896647421719 15.999 > 19 44 O 0.89074318733263 0.60103352578282 0.39896647421719 15.999 > 20 45 O 0.10925681266737 0.60103352578282 0.60103352578282 15.999 > 21 46 O 0.89896647421718 0.89896647421719 0.60925681266737 15.999 > 22 47 O 0.60103352578282 0.60103352578282 0.10925681266737 15.999 > 23 48 O 0.10925681266737 0.39896647421719 0.39896647421719 15.999 > 24 49 Sb 0.24304903918349 0.24304903918349 0.75695096081651 121.760 > 49 50 Sb 0.25695096081651 0.25695096081651 0.25695096081651 121.760 > 50 51 Sb 0.25695096081651 0.74304903918349 0.74304903918349 121.760 > 51 52 Sb 0.74304903918349 0.25695096081651 0.74304903918349 121.760 > 52 53 Sb 0.00000000000000 0.27805427555478 0.00000000000000 121.760 > 53 54 Sb 0.00000000000000 0.72194572444522 0.00000000000000 121.760 > 54 55 Sb 0.00000000000000 0.00000000000000 0.27805427555478 121.760 > 55 56 Sb 0.00000000000000 0.00000000000000 0.72194572444522 121.760 > 56 57 Sb 0.72194572444522 0.00000000000000 0.00000000000000 121.760 > 57 58 Sb 0.27805427555478 0.00000000000000 0.00000000000000 121.760 > 58 59 Sb 0.74304903918349 0.74304903918349 0.25695096081651 121.760 > 49 60 Sb 0.75695096081651 0.75695096081651 0.75695096081651 121.760 > 50 61 Sb 0.75695096081651 0.24304903918349 0.24304903918349 121.760 > 51 62 Sb 0.24304903918349 0.75695096081651 0.24304903918349 121.760 > 52 63 Sb 0.50000000000000 0.77805427555478 0.50000000000000 121.760 > 53 64 Sb 0.50000000000000 0.22194572444522 0.50000000000000 121.760 > 54 65 Sb 0.50000000000000 0.50000000000000 0.77805427555478 121.760 > 55 66 Sb 0.50000000000000 0.50000000000000 0.22194572444522 121.760 > 56 67 Sb 0.22194572444522 0.50000000000000 0.50000000000000 121.760 > 57 68 Sb 0.77805427555478 0.50000000000000 0.50000000000000 121.760 > 58 69 Sm 0.00000000000000 0.50000000000000 0.75000000000000 150.360 > 69 70 Sm 0.25000000000000 0.00000000000000 0.50000000000000 150.360 > 70 71 Sm 0.25000000000000 0.50000000000000 0.00000000000000 150.360 > 71 72 Sm 0.50000000000000 0.25000000000000 0.00000000000000 150.360 > 72 73 Sm 0.00000000000000 0.25000000000000 0.50000000000000 150.360 > 73 74 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 74 75 Sm 0.50000000000000 0.00000000000000 0.25000000000000 150.360 > 69 76 Sm 0.75000000000000 0.50000000000000 0.00000000000000 150.360 > 70 77 Sm 0.75000000000000 0.00000000000000 0.50000000000000 150.360 > 71 78 Sm 0.00000000000000 0.75000000000000 0.50000000000000 150.360 > 72 79 Sm 0.50000000000000 0.75000000000000 0.00000000000000 150.360 > 73 80 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 74 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1346549 0.0000000 0.0000000 0.0000000 5.1346549 0.0000000 0.0000000 0.0000000 5.1346549 -------------------------- Born effective charges -------------------------- 1 O -2.8273967 1.2050305 0.0892356 1.2050305 -2.8273967 -0.0892356 -0.5208672 0.5208672 -1.8438419 2 O -1.8438419 -0.5208672 0.5208672 0.0892356 -2.8273967 1.2050305 -0.0892356 1.2050305 -2.8273967 3 O -2.8273967 0.0892356 -1.2050305 -0.5208672 -1.8438419 -0.5208672 -1.2050305 0.0892356 -2.8273967 4 O -2.8273967 -0.0892356 1.2050305 0.5208672 -1.8438419 -0.5208672 1.2050305 0.0892356 -2.8273967 5 O -1.8438419 0.5208672 0.5208672 -0.0892356 -2.8273967 -1.2050305 -0.0892356 -1.2050305 -2.8273967 6 O -2.8273967 -1.2050305 0.0892356 -1.2050305 -2.8273967 0.0892356 -0.5208672 -0.5208672 -1.8438419 7 O -2.8273967 -1.2050305 -0.0892356 -1.2050305 -2.8273967 -0.0892356 0.5208672 0.5208672 -1.8438419 8 O -1.8438419 -0.5208672 -0.5208672 0.0892356 -2.8273967 -1.2050305 0.0892356 -1.2050305 -2.8273967 9 O -1.8438419 0.5208672 -0.5208672 -0.0892356 -2.8273967 1.2050305 0.0892356 1.2050305 -2.8273967 10 O -2.8273967 -0.0892356 -1.2050305 0.5208672 -1.8438419 0.5208672 -1.2050305 -0.0892356 -2.8273967 11 O -2.8273967 0.0892356 1.2050305 -0.5208672 -1.8438419 0.5208672 1.2050305 -0.0892356 -2.8273967 12 O -2.8273967 1.2050305 -0.0892356 1.2050305 -2.8273967 0.0892356 0.5208672 -0.5208672 -1.8438419 13 O -2.6449495 0.0886887 0.4551641 0.0886887 -2.6449495 -0.4551641 0.3626940 -0.3626940 -2.3935684 14 O -2.3935684 0.3626940 -0.3626940 0.4551641 -2.6449495 0.0886887 -0.4551641 0.0886887 -2.6449495 15 O -2.6449495 0.4551641 -0.0886887 0.3626940 -2.3935684 0.3626940 -0.0886887 0.4551641 -2.6449495 16 O -2.6449495 -0.4551641 0.0886887 -0.3626940 -2.3935684 0.3626940 0.0886887 0.4551641 -2.6449495 17 O -2.6449495 0.0886887 -0.4551641 0.0886887 -2.6449495 0.4551641 -0.3626940 0.3626940 -2.3935684 18 O -2.6449495 0.4551641 0.0886887 0.3626940 -2.3935684 -0.3626940 0.0886887 -0.4551641 -2.6449495 19 O -2.6449495 -0.4551641 -0.0886887 -0.3626940 -2.3935684 -0.3626940 -0.0886887 -0.4551641 -2.6449495 20 O -2.3935684 -0.3626940 0.3626940 -0.4551641 -2.6449495 0.0886887 0.4551641 0.0886887 -2.6449495 21 O -2.3935684 0.3626940 0.3626940 0.4551641 -2.6449495 -0.0886887 0.4551641 -0.0886887 -2.6449495 22 O -2.6449495 -0.0886887 -0.4551641 -0.0886887 -2.6449495 -0.4551641 -0.3626940 -0.3626940 -2.3935684 23 O -2.6449495 -0.0886887 0.4551641 -0.0886887 -2.6449495 0.4551641 0.3626940 0.3626940 -2.3935684 24 O -2.3935684 -0.3626940 -0.3626940 -0.4551641 -2.6449495 -0.0886887 -0.4551641 -0.0886887 -2.6449495 25 Sb 3.8420502 -0.6889036 0.6889036 -0.6889036 3.8420502 0.6889036 0.6889036 0.6889036 3.8420502 26 Sb 3.8420502 -0.6889036 -0.6889036 -0.6889036 3.8420502 -0.6889036 -0.6889036 -0.6889036 3.8420502 27 Sb 3.8420502 0.6889036 0.6889036 0.6889036 3.8420502 -0.6889036 0.6889036 -0.6889036 3.8420502 28 Sb 3.8420502 0.6889036 -0.6889036 0.6889036 3.8420502 0.6889036 -0.6889036 0.6889036 3.8420502 29 Sb 4.1210577 0.0000000 0.5883031 0.0000000 2.3071901 -0.0000000 0.5883031 -0.0000000 4.1210577 30 Sb 4.1210577 0.0000000 -0.5883031 0.0000000 2.3071901 -0.0000000 -0.5883031 -0.0000000 4.1210577 31 Sb 4.1210577 0.5883031 0.0000000 0.5883031 4.1210577 -0.0000000 0.0000000 -0.0000000 2.3071901 32 Sb 4.1210577 -0.5883031 0.0000000 -0.5883031 4.1210577 -0.0000000 0.0000000 -0.0000000 2.3071901 33 Sb 2.3071901 0.0000000 0.0000000 0.0000000 4.1210577 -0.5883031 0.0000000 -0.5883031 4.1210577 34 Sb 2.3071901 0.0000000 0.0000000 0.0000000 4.1210577 0.5883031 0.0000000 0.5883031 4.1210577 35 Sm 3.7176689 0.0344086 0.0000000 -0.0344086 3.7176689 -0.0000000 0.0000000 -0.0000000 4.6954617 36 Sm 4.6954617 0.0000000 0.0000000 0.0000000 3.7176689 -0.0344086 0.0000000 0.0344086 3.7176689 37 Sm 4.6954617 0.0000000 0.0000000 0.0000000 3.7176689 0.0344086 0.0000000 -0.0344086 3.7176689 38 Sm 3.7176689 0.0000000 0.0344086 0.0000000 4.6954617 -0.0000000 -0.0344086 -0.0000000 3.7176689 39 Sm 3.7176689 0.0000000 -0.0344086 0.0000000 4.6954617 -0.0000000 0.0344086 -0.0000000 3.7176689 40 Sm 3.7176689 -0.0344086 0.0000000 0.0344086 3.7176689 -0.0000000 0.0000000 -0.0000000 4.6954617 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 7 7 7 ] 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: 0.48, Number of G-points: 321, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 20 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 1.952 ( -0.000 -0.000 0.000) 0.000 1.952 ( 0.000 0.000 -0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 2.278 ( -0.000 -0.000 0.000) 0.000 2.278 ( -0.000 -0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.567 ( -0.000 -0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.713 ( -0.000 -0.000 0.000) 0.000 2.713 ( -0.000 0.000 -0.000) 0.000 2.713 ( -0.000 0.000 0.000) 0.000 2.950 ( -0.000 -0.000 0.000) 0.000 2.950 ( -0.000 0.000 0.000) 0.000 2.950 ( -0.000 0.000 0.000) 0.000 2.957 ( -0.000 0.000 0.000) 0.000 3.257 ( -0.000 0.000 0.000) 0.000 3.257 ( -0.000 0.000 0.000) 0.000 3.430 ( 0.000 -0.000 0.000) 0.000 3.430 ( -0.000 0.000 0.000) 0.000 3.430 ( -0.000 0.000 0.000) 0.000 3.650 ( -0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 -0.000 0.000) 0.000 4.186 ( 0.000 0.000 -0.000) 0.000 4.186 ( -0.000 0.000 0.000) 0.000 4.269 ( -0.000 -0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 -0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.335 ( -0.000 -0.000 0.000) 0.000 4.452 ( 0.000 -0.000 0.000) 0.000 4.452 ( -0.000 0.000 -0.000) 0.000 4.452 ( 0.000 0.000 0.000) 0.000 4.819 ( 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 5.921 ( -0.000 -0.000 0.000) 0.000 5.921 ( 0.000 -0.000 0.000) 0.000 5.921 ( -0.000 0.000 0.000) 0.000 6.262 ( -0.000 0.000 -0.000) 0.000 6.262 ( -0.000 0.000 0.000) 0.000 6.366 ( 0.000 -0.000 0.000) 0.000 6.366 ( -0.000 0.000 0.000) 0.000 6.366 ( -0.000 0.000 0.000) 0.000 7.074 ( 0.000 -0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.156 ( 0.000 -0.000 0.000) 0.000 7.156 ( -0.000 0.000 0.000) 0.000 7.156 ( -0.000 0.000 0.000) 0.000 7.263 ( -0.000 -0.000 0.000) 0.000 7.378 ( -0.000 -0.000 0.000) 0.000 7.378 ( -0.000 -0.000 0.000) 0.000 7.443 ( 0.000 -0.000 0.000) 0.000 7.443 ( 0.000 0.000 0.000) 0.000 7.443 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 -0.000 0.000) 0.000 7.681 ( -0.000 0.000 0.000) 0.000 7.681 ( -0.000 0.000 0.000) 0.000 8.341 ( -0.000 -0.000 0.000) 0.000 8.341 ( 0.000 0.000 0.000) 0.000 8.665 ( 0.000 -0.000 0.000) 0.000 8.665 ( -0.000 0.000 -0.000) 0.000 8.665 ( 0.000 0.000 0.000) 0.000 8.961 ( 0.000 0.000 0.000) 0.000 8.961 ( -0.000 0.000 0.000) 0.000 8.961 ( 0.000 -0.000 0.000) 0.000 9.169 ( -0.000 0.000 0.000) 0.000 9.232 ( -0.000 -0.000 0.000) 0.000 9.232 ( -0.000 -0.000 0.000) 0.000 9.232 ( -0.000 0.000 0.000) 0.000 9.867 ( -0.000 -0.000 0.000) 0.000 9.867 ( -0.000 0.000 0.000) 0.000 10.945 ( -0.000 -0.000 0.000) 0.000 10.945 ( -0.000 0.000 0.000) 0.000 10.945 ( 0.000 0.000 0.000) 0.000 10.979 ( -0.000 -0.000 0.000) 0.000 12.896 ( -0.000 -0.000 0.000) 0.000 12.896 ( 0.000 0.000 0.000) 0.000 12.896 ( -0.000 0.000 0.000) 0.000 12.963 ( -0.000 -0.000 0.000) 0.000 12.963 ( 0.000 0.000 0.000) 0.000 12.963 ( 0.000 0.000 0.000) 0.000 14.001 ( 0.000 -0.000 0.000) 0.000 14.079 ( 0.000 -0.000 0.000) 0.000 14.079 ( 0.000 0.000 0.000) 0.000 14.079 ( 0.000 0.000 0.000) 0.000 15.353 ( -0.000 0.000 0.000) 0.000 15.353 ( 0.000 0.000 0.000) 0.000 16.006 ( 0.000 -0.000 0.000) 0.000 16.006 ( 0.000 0.000 0.000) 0.000 16.006 ( 0.000 0.000 0.000) 0.000 16.637 ( -0.000 -0.000 0.000) 0.000 16.637 ( 0.000 0.000 0.000) 0.000 16.637 ( -0.000 0.000 0.000) 0.000 16.842 ( -0.000 0.000 0.000) 0.000 16.842 ( 0.000 0.000 0.000) 0.000 17.174 ( -0.000 -0.000 0.000) 0.000 17.174 ( 0.000 0.000 0.000) 0.000 17.174 ( -0.000 0.000 0.000) 0.000 17.794 ( -0.000 0.000 -0.000) 0.000 18.364 ( 0.000 -0.000 0.000) 0.000 18.364 ( -0.000 0.000 0.000) 0.000 18.364 ( 0.000 0.000 0.000) 0.000 18.941 ( -0.000 -0.000 0.000) 0.000 18.941 ( -0.000 0.000 0.000) 0.000 18.941 ( 0.000 0.000 0.000) 0.000 19.449 ( -0.000 0.000 0.000) 0.000 19.449 ( -0.000 -0.000 0.000) 0.000 19.905 ( 0.000 -0.000 0.000) 0.000 19.905 ( -0.000 0.000 0.000) 0.000 19.905 ( 0.000 0.000 0.000) 0.000 20.036 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 0.000 16.377 16.377) 23.161 0.570 ( 0.000 20.773 20.773) 29.378 0.762 ( 0.000 28.219 28.219) 39.908 1.935 ( -0.000 -1.551 -1.551) 2.193 1.939 ( -0.000 -1.124 -1.124) 1.590 1.963 ( 0.000 0.926 0.926) 1.310 2.263 ( -0.000 -1.013 -1.013) 1.433 2.263 ( -0.000 -0.867 -0.867) 1.226 2.370 ( -0.000 -0.643 -0.643) 0.910 2.541 ( -0.000 -3.428 -3.428) 4.848 2.562 ( -0.000 -0.914 -0.914) 1.292 2.587 ( 0.000 0.313 0.313) 0.443 2.662 ( -0.000 -1.113 -1.113) 1.574 2.677 ( -0.000 -3.496 -3.496) 4.944 2.723 ( 0.000 0.981 0.981) 1.387 2.868 ( -0.000 -4.845 -4.845) 6.852 2.941 ( -0.000 -0.967 -0.967) 1.367 2.951 ( -0.000 -0.385 -0.385) 0.545 3.005 ( 0.000 2.897 2.897) 4.098 3.277 ( 0.000 1.330 1.330) 1.881 3.319 ( 0.000 4.162 4.162) 5.885 3.398 ( -0.000 -2.313 -2.313) 3.271 3.419 ( -0.000 -0.517 -0.517) 0.732 3.440 ( -0.000 -0.653 -0.653) 0.923 3.633 ( -0.000 -0.049 -0.049) 0.069 3.682 ( 0.000 1.517 1.517) 2.145 4.122 ( -0.000 -8.254 -8.254) 11.673 4.163 ( -0.000 -1.480 -1.480) 2.093 4.193 ( 0.000 0.244 0.244) 0.345 4.203 ( -0.000 -2.482 -2.482) 3.510 4.259 ( -0.000 -4.508 -4.508) 6.375 4.269 ( 0.000 0.513 0.513) 0.726 4.294 ( 0.000 2.316 2.316) 3.276 4.301 ( 0.000 0.874 0.874) 1.237 4.321 ( 0.000 2.191 2.191) 3.098 4.378 ( 0.000 3.315 3.315) 4.688 4.456 ( 0.000 1.386 1.386) 1.960 4.486 ( -0.000 -0.410 -0.410) 0.580 4.803 ( -0.000 -0.069 -0.069) 0.098 4.930 ( 0.000 6.275 6.275) 8.874 5.038 ( 0.000 3.338 3.338) 4.721 5.082 ( 0.000 6.738 6.738) 9.529 5.383 ( 0.000 4.581 4.581) 6.478 5.738 ( -0.000 -11.093 -11.093) 15.688 5.826 ( -0.000 -7.143 -7.143) 10.101 5.869 ( -0.000 -3.576 -3.576) 5.057 6.168 ( -0.000 -3.439 -3.439) 4.864 6.275 ( -0.000 -0.535 -0.535) 0.756 6.376 ( 0.000 0.392 0.392) 0.555 6.432 ( 0.000 4.581 4.581) 6.478 6.483 ( 0.000 4.885 4.885) 6.909 6.906 ( -0.000 -8.851 -8.851) 12.517 6.927 ( -0.000 -7.723 -7.723) 10.922 6.972 ( -0.000 -9.638 -9.638) 13.630 7.146 ( -0.000 -3.173 -3.173) 4.488 7.159 ( -0.000 -7.993 -7.993) 11.304 7.241 ( 0.000 2.958 2.958) 4.183 7.288 ( 0.000 0.506 0.506) 0.716 7.306 ( -0.000 -1.545 -1.545) 2.185 7.423 ( -0.000 -0.379 -0.379) 0.535 7.516 ( 0.000 3.111 3.111) 4.399 7.593 ( 0.000 3.633 3.633) 5.137 7.734 ( 0.000 2.446 2.446) 3.460 7.821 ( 0.000 6.679 6.679) 9.445 7.848 ( 0.000 11.166 11.166) 15.791 7.865 ( 0.000 7.038 7.038) 9.953 8.372 ( 0.000 1.740 1.740) 2.460 8.400 ( 0.000 3.731 3.731) 5.276 8.591 ( -0.000 -5.917 -5.917) 8.368 8.695 ( 0.000 2.032 2.032) 2.874 8.756 ( -0.000 -7.416 -7.416) 10.488 8.909 ( -0.000 -3.742 -3.742) 5.292 8.934 ( -0.000 -2.877 -2.877) 4.069 8.981 ( 0.000 1.674 1.674) 2.367 9.164 ( -0.000 -2.393 -2.393) 3.384 9.188 ( -0.000 -1.711 -1.711) 2.419 9.255 ( 0.000 1.930 1.930) 2.730 9.600 ( 0.000 3.870 3.870) 5.473 9.890 ( 0.000 1.364 1.364) 1.929 9.900 ( 0.000 2.399 2.399) 3.392 10.758 ( -0.000 -9.707 -9.707) 13.728 10.929 ( -0.000 -1.167 -1.167) 1.650 10.952 ( 0.000 0.377 0.377) 0.533 11.355 ( 0.000 10.136 10.136) 14.334 12.707 ( -0.000 -7.029 -7.029) 9.941 12.712 ( -0.000 -6.705 -6.705) 9.482 12.909 ( -0.000 -3.656 -3.656) 5.171 13.202 ( 0.000 10.708 10.708) 15.144 13.209 ( 0.000 11.241 11.241) 15.897 14.007 ( 0.000 0.203 0.203) 0.287 14.081 ( 0.000 0.012 0.012) 0.017 14.083 ( 0.000 0.343 0.343) 0.485 14.155 ( 0.000 5.669 5.669) 8.017 14.593 ( -0.000 -4.253 -4.253) 6.015 15.324 ( -0.000 -2.310 -2.310) 3.267 15.368 ( 0.000 1.032 1.032) 1.460 15.892 ( -0.000 -7.524 -7.524) 10.641 16.007 ( -0.000 -0.283 -0.283) 0.401 16.327 ( -0.000 -0.995 -0.995) 1.407 16.614 ( -0.000 -1.888 -1.888) 2.670 16.622 ( -0.000 -0.720 -0.720) 1.018 16.648 ( 0.000 0.971 0.971) 1.373 16.802 ( -0.000 -1.726 -1.726) 2.441 16.947 ( 0.000 6.896 6.896) 9.752 17.195 ( 0.000 1.490 1.490) 2.108 17.346 ( 0.000 10.938 10.938) 15.468 17.815 ( 0.000 1.543 1.543) 2.182 18.297 ( -0.000 -2.793 -2.793) 3.949 18.351 ( -0.000 -0.940 -0.940) 1.330 18.352 ( -0.000 -0.788 -0.788) 1.115 18.848 ( -0.000 -1.938 -1.938) 2.741 18.895 ( -0.000 -3.478 -3.478) 4.919 18.922 ( -0.000 -0.629 -0.629) 0.890 18.932 ( -0.000 -0.759 -0.759) 1.074 19.471 ( 0.000 1.470 1.470) 2.079 19.487 ( 0.000 2.695 2.695) 3.811 19.887 ( -0.000 -1.285 -1.285) 1.817 19.895 ( -0.000 -0.781 -0.781) 1.104 19.974 ( -0.000 -3.965 -3.965) 5.608 20.396 ( 0.000 2.566 2.566) 3.630 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 0.000 14.807 14.807) 20.940 1.069 ( 0.000 16.600 16.600) 23.476 1.462 ( 0.000 24.396 24.396) 34.501 1.866 ( -0.000 -3.474 -3.474) 4.913 1.892 ( -0.000 -2.362 -2.362) 3.340 2.005 ( 0.000 2.222 2.222) 3.143 2.218 ( -0.000 -2.566 -2.566) 3.629 2.246 ( -0.000 -0.429 -0.429) 0.607 2.315 ( -0.000 -3.430 -3.430) 4.851 2.381 ( -0.000 -6.622 -6.622) 9.366 2.534 ( -0.000 -1.169 -1.169) 1.653 2.539 ( -0.000 -3.655 -3.655) 5.169 2.590 ( -0.000 -2.182 -2.182) 3.086 2.670 ( -0.000 -2.150 -2.150) 3.040 2.742 ( -0.000 -1.624 -1.624) 2.297 2.796 ( 0.000 2.608 2.608) 3.688 2.897 ( -0.000 -1.303 -1.303) 1.843 2.935 ( -0.000 -0.727 -0.727) 1.029 3.092 ( 0.000 3.142 3.142) 4.443 3.320 ( 0.000 1.670 1.670) 2.362 3.329 ( -0.000 -2.097 -2.097) 2.965 3.389 ( -0.000 -2.460 -2.460) 3.480 3.431 ( 0.000 2.103 2.103) 2.974 3.443 ( 0.000 3.229 3.229) 4.566 3.684 ( 0.000 3.203 3.203) 4.529 3.688 ( -0.000 -1.102 -1.102) 1.558 3.903 ( -0.000 -7.146 -7.146) 10.107 4.101 ( -0.000 -4.205 -4.205) 5.946 4.119 ( -0.000 -3.238 -3.238) 4.580 4.129 ( -0.000 -4.038 -4.038) 5.710 4.148 ( -0.000 -3.014 -3.014) 4.263 4.291 ( 0.000 0.724 0.724) 1.024 4.317 ( 0.000 1.062 1.062) 1.502 4.368 ( 0.000 1.709 1.709) 2.417 4.373 ( 0.000 0.249 0.249) 0.352 4.470 ( 0.000 1.680 1.680) 2.376 4.510 ( 0.000 5.980 5.980) 8.457 4.572 ( 0.000 6.747 6.747) 9.541 4.798 ( -0.000 -0.016 -0.016) 0.022 5.074 ( 0.000 3.211 3.211) 4.542 5.145 ( 0.000 4.092 4.092) 5.787 5.265 ( 0.000 5.721 5.721) 8.091 5.428 ( -0.000 -11.441 -11.441) 16.180 5.521 ( 0.000 5.265 5.265) 7.447 5.619 ( -0.000 -7.602 -7.602) 10.751 5.778 ( -0.000 -2.145 -2.145) 3.034 6.104 ( -0.000 -1.410 -1.410) 1.993 6.235 ( -0.000 -2.390 -2.390) 3.380 6.381 ( 0.000 0.057 0.057) 0.081 6.544 ( 0.000 3.157 3.157) 4.465 6.551 ( -0.000 -1.658 -1.658) 2.345 6.707 ( -0.000 -7.508 -7.508) 10.618 6.710 ( -0.000 -3.190 -3.190) 4.511 6.784 ( -0.000 -4.097 -4.097) 5.794 6.983 ( -0.000 -5.590 -5.590) 7.905 7.029 ( -0.000 -5.174 -5.174) 7.317 7.276 ( -0.000 -0.149 -0.149) 0.210 7.279 ( -0.000 -1.449 -1.449) 2.049 7.303 ( 0.000 0.796 0.796) 1.126 7.413 ( -0.000 -0.225 -0.225) 0.319 7.579 ( 0.000 3.096 3.096) 4.379 7.684 ( 0.000 3.471 3.471) 4.909 7.784 ( 0.000 1.500 1.500) 2.121 7.961 ( 0.000 2.940 2.940) 4.158 8.117 ( 0.000 7.742 7.742) 10.949 8.121 ( 0.000 10.110 10.110) 14.298 8.369 ( -0.000 -8.066 -8.066) 11.407 8.405 ( 0.000 0.676 0.676) 0.956 8.517 ( 0.000 2.791 2.791) 3.947 8.594 ( -0.000 -3.969 -3.969) 5.613 8.714 ( -0.000 -2.803 -2.803) 3.963 8.795 ( -0.000 -3.930 -3.930) 5.558 8.829 ( -0.000 -1.983 -1.983) 2.804 9.047 ( 0.000 2.853 2.853) 4.034 9.091 ( -0.000 -2.957 -2.957) 4.182 9.207 ( 0.000 2.899 2.899) 4.100 9.284 ( 0.000 0.433 0.433) 0.613 9.696 ( 0.000 2.722 2.722) 3.850 9.920 ( 0.000 0.801 0.801) 1.133 9.979 ( 0.000 3.245 3.245) 4.588 10.533 ( -0.000 -7.022 -7.022) 9.931 10.896 ( -0.000 -1.087 -1.087) 1.537 10.959 ( 0.000 0.097 0.097) 0.137 11.591 ( 0.000 7.407 7.407) 10.475 12.557 ( -0.000 -4.357 -4.357) 6.162 12.569 ( -0.000 -4.203 -4.203) 5.944 12.804 ( -0.000 -3.715 -3.715) 5.253 13.483 ( 0.000 10.228 10.228) 14.464 13.509 ( 0.000 11.109 11.109) 15.710 14.010 ( 0.000 0.038 0.038) 0.054 14.068 ( -0.000 -1.235 -1.235) 1.746 14.098 ( 0.000 0.812 0.812) 1.148 14.351 ( 0.000 8.549 8.549) 12.090 14.443 ( -0.000 -6.796 -6.796) 9.611 15.222 ( -0.000 -5.548 -5.548) 7.846 15.399 ( 0.000 1.144 1.144) 1.618 15.684 ( -0.000 -7.102 -7.102) 10.044 15.976 ( -0.000 -1.919 -1.919) 2.713 16.329 ( 0.000 1.114 1.114) 1.576 16.544 ( -0.000 -3.039 -3.039) 4.298 16.605 ( -0.000 -0.557 -0.557) 0.788 16.685 ( 0.000 1.660 1.660) 2.347 16.772 ( -0.000 -0.747 -0.747) 1.056 17.144 ( 0.000 6.531 6.531) 9.236 17.253 ( 0.000 3.493 3.493) 4.940 17.667 ( 0.000 12.468 12.468) 17.632 17.864 ( 0.000 1.798 1.798) 2.543 18.208 ( -0.000 -3.357 -3.357) 4.748 18.318 ( -0.000 -1.597 -1.597) 2.258 18.333 ( -0.000 -0.481 -0.481) 0.680 18.764 ( -0.000 -6.232 -6.232) 8.813 18.766 ( -0.000 -3.533 -3.533) 4.996 18.901 ( -0.000 -1.458 -1.458) 2.061 18.925 ( 0.000 0.550 0.550) 0.778 19.515 ( 0.000 1.719 1.719) 2.431 19.578 ( 0.000 3.895 3.895) 5.508 19.835 ( -0.000 -4.297 -4.297) 6.077 19.841 ( -0.000 -2.104 -2.104) 2.975 19.891 ( -0.000 -1.332 -1.332) 1.884 20.463 ( 0.000 2.224 2.224) 3.146 ======================= Grid point 3 (4/20) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 0.000 7.970 7.970) 11.271 1.407 ( 0.000 7.957 7.957) 11.253 1.776 ( -0.000 -2.749 -2.749) 3.888 1.820 ( -0.000 -2.623 -2.623) 3.709 1.988 ( 0.000 12.929 12.929) 18.284 2.068 ( 0.000 2.101 2.101) 2.971 2.147 ( -0.000 -2.008 -2.008) 2.839 2.208 ( -0.000 -2.719 -2.719) 3.846 2.248 ( 0.000 0.375 0.375) 0.530 2.275 ( -0.000 -0.811 -0.811) 1.147 2.418 ( -0.000 -5.232 -5.232) 7.399 2.507 ( -0.000 -0.653 -0.653) 0.923 2.553 ( -0.000 -3.481 -3.481) 4.922 2.568 ( 0.000 0.081 0.081) 0.115 2.749 ( -0.000 -3.609 -3.609) 5.104 2.776 ( 0.000 1.383 1.383) 1.956 2.918 ( -0.000 -0.463 -0.463) 0.655 2.948 ( 0.000 2.542 2.542) 3.595 3.149 ( 0.000 1.068 1.068) 1.511 3.278 ( -0.000 -3.325 -3.325) 4.703 3.304 ( -0.000 -0.834 -0.834) 1.179 3.359 ( 0.000 1.307 1.307) 1.848 3.497 ( 0.000 0.596 0.596) 0.843 3.517 ( 0.000 2.109 2.109) 2.983 3.678 ( -0.000 -2.870 -2.870) 4.059 3.703 ( 0.000 5.080 5.080) 7.184 3.857 ( 0.000 2.248 2.248) 3.179 3.922 ( -0.000 -9.413 -9.413) 13.312 4.006 ( -0.000 -2.586 -2.586) 3.657 4.056 ( -0.000 -1.441 -1.441) 2.038 4.129 ( 0.000 0.022 0.022) 0.031 4.306 ( 0.000 0.370 0.370) 0.523 4.341 ( 0.000 0.426 0.426) 0.602 4.353 ( -0.000 -0.485 -0.485) 0.686 4.407 ( 0.000 0.941 0.941) 1.331 4.560 ( 0.000 3.750 3.750) 5.303 4.617 ( 0.000 0.900 0.900) 1.273 4.760 ( 0.000 6.215 6.215) 8.790 4.817 ( 0.000 1.216 1.216) 1.720 5.086 ( -0.000 -0.817 -0.817) 1.156 5.140 ( -0.000 -6.297 -6.297) 8.905 5.257 ( 0.000 0.772 0.772) 1.092 5.344 ( -0.000 -0.319 -0.319) 0.451 5.474 ( -0.000 -1.768 -1.768) 2.500 5.628 ( 0.000 2.042 2.042) 2.888 5.766 ( 0.000 0.402 0.402) 0.569 6.098 ( 0.000 0.610 0.610) 0.863 6.171 ( -0.000 -1.770 -1.770) 2.503 6.386 ( 0.000 0.270 0.270) 0.381 6.439 ( -0.000 -3.475 -3.475) 4.914 6.552 ( -0.000 -2.033 -2.033) 2.875 6.606 ( -0.000 -0.306 -0.306) 0.433 6.750 ( 0.000 3.768 3.768) 5.328 6.763 ( 0.000 2.066 2.066) 2.921 6.853 ( -0.000 -4.341 -4.341) 6.138 6.886 ( -0.000 -5.382 -5.382) 7.611 7.221 ( -0.000 -1.848 -1.848) 2.614 7.264 ( -0.000 -0.414 -0.414) 0.585 7.318 ( 0.000 0.285 0.285) 0.402 7.424 ( 0.000 0.511 0.511) 0.722 7.718 ( 0.000 7.169 7.169) 10.138 7.760 ( 0.000 1.854 1.854) 2.622 7.817 ( 0.000 0.817 0.817) 1.155 7.933 ( -0.000 -4.611 -4.611) 6.521 8.156 ( -0.000 -5.933 -5.933) 8.391 8.246 ( 0.000 3.139 3.139) 4.440 8.314 ( 0.000 2.904 2.904) 4.107 8.376 ( -0.000 -3.262 -3.262) 4.614 8.550 ( 0.000 3.649 3.649) 5.160 8.634 ( -0.000 -0.558 -0.558) 0.789 8.634 ( 0.000 1.096 1.096) 1.549 8.716 ( -0.000 -1.798 -1.798) 2.543 8.833 ( 0.000 0.522 0.522) 0.738 9.014 ( -0.000 -2.324 -2.324) 3.287 9.102 ( 0.000 1.122 1.122) 1.587 9.289 ( 0.000 2.229 2.229) 3.152 9.290 ( 0.000 0.124 0.124) 0.176 9.730 ( 0.000 0.189 0.189) 0.267 9.931 ( 0.000 0.101 0.101) 0.143 10.048 ( 0.000 1.612 1.612) 2.280 10.406 ( -0.000 -2.475 -2.475) 3.500 10.877 ( -0.000 -0.387 -0.387) 0.547 10.958 ( -0.000 -0.084 -0.084) 0.118 11.728 ( 0.000 2.778 2.778) 3.929 12.479 ( -0.000 -1.521 -1.521) 2.150 12.492 ( -0.000 -1.558 -1.558) 2.203 12.734 ( -0.000 -1.378 -1.378) 1.949 13.704 ( 0.000 5.472 5.472) 7.739 13.764 ( 0.000 7.341 7.341) 10.382 13.996 ( -0.000 -2.422 -2.422) 3.425 14.019 ( -0.000 -0.858 -0.858) 1.214 14.134 ( 0.000 2.287 2.287) 3.234 14.261 ( -0.000 -6.279 -6.279) 8.879 14.562 ( 0.000 6.082 6.082) 8.602 15.060 ( -0.000 -5.284 -5.284) 7.473 15.422 ( 0.000 0.482 0.482) 0.682 15.554 ( -0.000 -2.538 -2.538) 3.589 15.930 ( -0.000 -1.110 -1.110) 1.570 16.361 ( 0.000 0.843 0.843) 1.193 16.479 ( -0.000 -1.435 -1.435) 2.030 16.595 ( -0.000 -0.238 -0.238) 0.336 16.726 ( 0.000 1.356 1.356) 1.918 16.754 ( -0.000 -0.762 -0.762) 1.077 17.227 ( 0.000 0.948 0.948) 1.341 17.387 ( 0.000 4.345 4.345) 6.145 17.882 ( -0.000 -0.481 -0.481) 0.680 17.944 ( 0.000 7.014 7.014) 9.920 18.159 ( -0.000 -0.056 -0.056) 0.079 18.268 ( -0.000 -1.825 -1.825) 2.582 18.331 ( 0.000 0.358 0.358) 0.506 18.597 ( -0.000 -5.157 -5.157) 7.293 18.695 ( -0.000 -1.464 -1.464) 2.071 18.868 ( -0.000 -0.785 -0.785) 1.110 18.938 ( 0.000 0.316 0.316) 0.447 19.556 ( 0.000 1.188 1.188) 1.680 19.673 ( 0.000 2.955 2.955) 4.179 19.732 ( -0.000 -2.668 -2.668) 3.773 19.782 ( -0.000 -2.167 -2.167) 3.064 19.870 ( -0.000 -0.372 -0.372) 0.526 20.504 ( 0.000 0.829 0.829) 1.173 ======================= Grid point 8 (5/20) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 13.754 13.754 16.018) 25.197 0.870 ( 14.535 14.535 15.665) 25.845 1.289 ( 9.286 9.286 33.802) 36.264 1.897 ( -2.079 -2.079 -2.933) 4.153 1.907 ( -2.031 -2.031 -1.402) 3.196 1.979 ( 0.364 0.364 1.730) 1.805 2.226 ( -0.310 -0.310 -3.674) 3.700 2.249 ( 0.176 0.176 -1.355) 1.378 2.360 ( -0.451 -0.451 -2.153) 2.246 2.460 ( -3.598 -3.598 -6.400) 8.177 2.487 ( -3.871 -3.871 -5.018) 7.426 2.535 ( -4.144 -4.144 -0.165) 5.863 2.646 ( 3.058 3.058 -4.242) 6.058 2.720 ( -0.592 -0.592 -3.778) 3.869 2.729 ( 1.762 1.762 2.391) 3.453 2.758 ( -0.428 -0.428 -0.779) 0.987 2.909 ( -1.606 -1.606 -2.508) 3.384 2.956 ( -1.757 -1.757 0.705) 2.583 3.061 ( 3.018 3.018 3.652) 5.617 3.315 ( 2.026 2.026 0.625) 2.932 3.336 ( -1.217 -1.217 -2.220) 2.809 3.390 ( 1.473 1.473 -2.474) 3.234 3.410 ( 2.052 2.052 3.263) 4.367 3.454 ( -1.730 -1.730 2.709) 3.651 3.623 ( 3.759 3.759 -1.995) 5.679 3.740 ( -2.530 -2.530 6.900) 7.772 3.998 ( -5.513 -5.513 -10.059) 12.727 4.052 ( -2.811 -2.811 -7.325) 8.334 4.115 ( -4.720 -4.720 -1.071) 6.761 4.150 ( -4.662 -4.662 -3.934) 7.677 4.201 ( 1.262 1.262 -2.438) 3.022 4.274 ( 0.075 0.075 -0.784) 0.791 4.326 ( 2.337 2.337 1.733) 3.732 4.342 ( 2.809 2.809 3.000) 4.978 4.422 ( 4.449 4.449 4.163) 7.544 4.426 ( 2.717 2.717 1.523) 4.133 4.485 ( -0.132 -0.132 4.817) 4.820 4.563 ( -1.110 -1.110 5.571) 5.788 4.724 ( -5.588 -5.588 1.885) 8.125 5.051 ( 9.497 9.497 -1.700) 13.537 5.169 ( 3.295 3.295 6.556) 8.044 5.182 ( 3.082 3.082 6.445) 7.781 5.471 ( 2.968 2.968 -2.821) 5.057 5.560 ( -3.979 -3.979 -3.186) 6.467 5.632 ( -9.624 -9.624 -6.609) 15.130 5.823 ( -0.238 -0.238 -3.826) 3.841 6.101 ( 6.381 6.381 -10.585) 13.909 6.315 ( -3.398 -3.398 -0.184) 4.809 6.322 ( -3.691 -3.691 5.507) 7.588 6.535 ( 2.223 2.223 3.369) 4.608 6.537 ( 1.768 1.768 0.932) 2.669 6.708 ( -0.424 -0.424 -17.370) 17.381 6.794 ( -2.551 -2.551 -6.513) 7.445 6.818 ( -2.706 -2.706 -8.566) 9.381 7.034 ( 1.496 1.496 -11.130) 11.329 7.120 ( -5.754 -5.754 -0.774) 8.173 7.199 ( -3.794 -3.794 1.318) 5.525 7.262 ( -4.904 -4.904 3.191) 7.634 7.305 ( -3.194 -3.194 4.111) 6.108 7.367 ( -4.638 -4.638 -0.086) 6.559 7.634 ( 6.039 6.039 -0.587) 8.560 7.689 ( 5.589 5.589 4.904) 9.302 7.809 ( 1.875 1.875 1.915) 3.271 7.907 ( 3.695 3.695 4.955) 7.201 8.017 ( 7.643 7.643 6.720) 12.728 8.040 ( 6.045 6.045 9.426) 12.725 8.388 ( -3.125 -3.125 0.032) 4.419 8.414 ( -4.381 -4.381 3.799) 7.268 8.539 ( -4.138 -4.138 -7.846) 9.788 8.605 ( 4.114 4.114 -5.290) 7.864 8.714 ( 0.047 0.047 0.312) 0.319 8.808 ( 1.225 1.225 -7.239) 7.444 8.919 ( -4.166 -4.166 1.829) 6.169 8.994 ( 0.226 0.226 1.816) 1.844 9.146 ( 0.886 0.886 -2.448) 2.750 9.225 ( 0.736 0.736 0.821) 1.325 9.239 ( -0.893 -0.893 1.895) 2.278 9.641 ( 2.126 2.126 -0.930) 3.147 9.938 ( -1.194 -1.194 5.631) 5.879 9.939 ( -0.064 -0.064 4.538) 4.539 10.618 ( -3.205 -3.205 -6.849) 8.213 10.894 ( 0.122 0.122 -4.259) 4.263 10.943 ( 0.541 0.541 -0.595) 0.969 11.541 ( 4.781 4.781 10.321) 12.338 12.590 ( -2.713 -2.713 -6.547) 7.588 12.603 ( -2.441 -2.441 -5.321) 6.343 12.821 ( -2.552 -2.552 -5.939) 6.950 13.416 ( 6.076 6.076 12.939) 15.532 13.428 ( 6.318 6.318 13.729) 16.380 14.009 ( -0.215 -0.215 0.329) 0.448 14.081 ( -0.210 -0.210 -0.229) 0.375 14.088 ( 0.088 0.088 0.443) 0.460 14.291 ( 5.428 5.428 8.661) 11.574 14.491 ( -4.095 -4.095 -6.658) 8.824 15.255 ( 0.445 0.445 -8.926) 8.949 15.393 ( -3.081 -3.081 5.496) 7.013 15.785 ( -5.412 -5.412 -6.937) 10.330 15.904 ( -7.142 -7.142 0.431) 10.109 16.358 ( 11.517 11.517 -9.426) 18.819 16.591 ( -0.614 -0.614 -1.861) 2.053 16.598 ( -0.634 -0.634 -0.838) 1.227 16.669 ( 0.808 0.808 1.722) 2.066 16.860 ( -3.623 -3.623 4.328) 6.707 16.901 ( -8.604 -8.604 11.292) 16.600 17.406 ( 11.148 11.148 4.484) 16.391 17.516 ( 9.093 9.093 10.501) 16.602 17.846 ( 0.644 0.644 2.521) 2.680 18.236 ( -0.673 -0.673 -5.248) 5.334 18.323 ( -0.718 -0.718 -2.470) 2.671 18.334 ( -0.268 -0.268 -1.185) 1.244 18.798 ( -1.098 -1.098 -9.059) 9.191 18.822 ( -1.751 -1.751 -2.051) 3.215 18.891 ( -2.874 -2.874 -0.385) 4.083 18.914 ( -2.542 -2.542 1.421) 3.866 19.505 ( 2.400 2.400 1.022) 3.544 19.549 ( 1.200 1.200 5.063) 5.339 19.858 ( -1.476 -1.476 -3.065) 3.709 19.871 ( -1.126 -1.126 -1.217) 2.005 19.893 ( -2.199 -2.199 -4.168) 5.201 20.448 ( 0.899 0.899 3.611) 3.828 ======================= Grid point 9 (6/20) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 14.178 8.632 13.981) 21.702 1.287 ( 4.430 14.681 12.828) 19.993 1.757 ( -0.469 6.977 8.534) 11.033 1.814 ( -3.020 -2.848 -3.384) 5.356 1.889 ( 1.415 -0.318 9.598) 9.707 2.019 ( -2.179 1.872 1.401) 3.196 2.154 ( -0.838 -0.612 -6.036) 6.125 2.223 ( -0.512 -0.904 -2.857) 3.040 2.292 ( 3.085 -0.521 -3.283) 4.535 2.319 ( 0.009 -4.819 -4.297) 6.457 2.410 ( -5.208 -0.731 -2.125) 5.672 2.488 ( -4.322 -2.900 0.086) 5.205 2.582 ( -2.281 -4.290 -4.968) 6.949 2.622 ( 2.909 -0.379 -1.616) 3.349 2.783 ( 3.941 1.438 0.814) 4.274 2.802 ( -1.135 -2.357 0.012) 2.617 2.885 ( 0.741 4.889 -1.274) 5.106 2.925 ( -1.157 -1.786 -0.150) 2.133 3.162 ( 4.731 3.638 3.438) 6.888 3.302 ( 0.796 0.530 -1.769) 2.011 3.334 ( 0.467 1.150 -0.616) 1.386 3.377 ( 3.671 -1.993 -1.142) 4.330 3.456 ( -0.374 4.875 -1.882) 5.239 3.476 ( 0.226 0.570 2.103) 2.191 3.666 ( 1.811 0.032 -0.206) 1.823 3.757 ( -2.630 -4.522 0.976) 5.322 3.820 ( -2.764 -3.420 1.180) 4.553 3.953 ( -7.307 -2.449 -4.062) 8.711 4.006 ( -5.577 -7.641 -3.618) 10.128 4.056 ( -7.680 -1.897 -1.993) 8.158 4.174 ( 5.368 -1.719 -0.594) 5.667 4.284 ( -1.064 2.548 -0.739) 2.859 4.354 ( 1.111 -1.923 1.442) 2.648 4.362 ( 4.342 -0.411 -0.602) 4.402 4.480 ( 5.130 0.349 3.387) 6.157 4.537 ( 1.355 1.960 4.168) 4.801 4.568 ( -1.058 3.308 4.356) 5.571 4.666 ( -1.314 4.212 7.941) 9.084 4.724 ( -8.354 0.851 1.851) 8.599 5.100 ( 4.237 2.827 -5.133) 7.231 5.212 ( 2.810 -1.100 -3.918) 4.945 5.249 ( 0.241 1.191 -7.799) 7.893 5.333 ( -1.213 -0.960 1.052) 1.871 5.473 ( -5.826 -4.654 -0.861) 7.506 5.671 ( 6.172 3.863 6.591) 9.821 5.793 ( 4.687 -0.258 -0.425) 4.714 6.077 ( 5.127 7.694 -6.794) 11.474 6.233 ( 2.381 -4.216 -2.334) 5.375 6.360 ( -3.994 -0.235 2.584) 4.763 6.480 ( 0.103 -2.231 -8.107) 8.409 6.541 ( 0.370 2.096 -7.424) 7.723 6.580 ( -2.578 1.192 -1.222) 3.092 6.717 ( 2.248 0.922 -2.124) 3.227 6.749 ( 0.763 2.369 -1.811) 3.079 6.913 ( 3.394 -0.929 -7.295) 8.099 7.001 ( -2.031 -10.817 1.654) 11.129 7.201 ( -7.635 0.359 0.650) 7.671 7.240 ( -4.584 -3.055 0.368) 5.521 7.281 ( -4.149 -4.244 0.003) 5.936 7.347 ( -9.486 -1.982 4.643) 10.746 7.713 ( 7.846 5.476 1.436) 9.676 7.765 ( 3.357 0.443 1.438) 3.679 7.827 ( 2.038 0.498 -0.066) 2.099 7.981 ( 3.954 0.630 -1.490) 4.272 8.162 ( 3.680 7.673 -1.835) 8.705 8.203 ( -1.087 6.559 -2.793) 7.211 8.309 ( 2.573 -4.020 0.536) 4.803 8.399 ( -4.306 -1.808 4.044) 6.178 8.460 ( -6.924 -3.251 3.300) 8.331 8.608 ( 4.918 4.070 -2.694) 6.929 8.711 ( 2.845 -1.781 -0.123) 3.359 8.782 ( 3.177 4.576 -3.190) 6.420 8.875 ( 6.534 -4.390 1.735) 8.061 9.051 ( -2.748 3.409 1.302) 4.568 9.092 ( 1.851 -5.538 -0.658) 5.876 9.252 ( 0.827 2.690 1.721) 3.299 9.282 ( -1.430 0.485 2.328) 2.774 9.628 ( -4.535 4.451 -7.116) 9.540 9.972 ( -1.223 -5.247 6.799) 8.675 10.018 ( -3.312 -0.453 5.908) 6.789 10.511 ( 5.579 -3.722 -2.246) 7.073 10.846 ( -2.465 2.319 -4.864) 5.926 10.947 ( 0.161 0.568 -0.142) 0.607 11.709 ( 2.772 3.178 6.307) 7.586 12.488 ( -1.455 -1.287 -4.423) 4.830 12.523 ( 0.402 -2.205 -2.052) 3.039 12.719 ( -3.450 -1.116 -4.869) 6.071 13.659 ( 4.085 5.463 11.076) 13.007 13.693 ( 3.762 6.785 12.144) 14.411 14.009 ( -0.302 -0.379 0.250) 0.545 14.051 ( 0.190 -2.740 -1.920) 3.351 14.104 ( -1.035 1.103 0.996) 1.811 14.327 ( -3.159 -6.158 -7.216) 9.998 14.499 ( 5.179 8.008 8.214) 12.586 15.104 ( 0.318 -1.161 -12.435) 12.493 15.423 ( -4.886 -5.230 6.981) 9.998 15.621 ( -0.112 -6.998 -2.727) 7.511 15.849 ( -12.011 -2.223 -0.737) 12.237 16.368 ( 9.184 8.249 -8.243) 14.843 16.540 ( 2.607 -3.332 -0.291) 4.241 16.599 ( 0.672 1.169 -0.685) 1.513 16.712 ( 0.171 1.309 2.197) 2.563 16.813 ( 0.698 -8.241 5.113) 9.723 17.018 ( -16.599 1.439 6.879) 18.025 17.556 ( 20.149 3.403 5.791) 21.239 17.808 ( 1.361 12.522 6.082) 13.987 17.895 ( 0.526 1.285 3.764) 4.012 18.163 ( 0.448 -0.018 -3.696) 3.723 18.271 ( -1.621 -0.148 -4.765) 5.036 18.322 ( 0.839 0.662 -0.889) 1.390 18.640 ( -0.872 -2.288 -10.534) 10.815 18.750 ( -0.230 -5.541 0.104) 5.547 18.859 ( -4.405 -1.853 -0.213) 4.784 18.907 ( -4.676 -2.234 2.314) 5.675 19.551 ( 2.645 2.495 0.817) 3.727 19.638 ( 0.332 2.162 4.348) 4.867 19.766 ( -0.281 -1.965 -5.134) 5.505 19.817 ( 0.066 -3.074 -1.575) 3.455 19.857 ( -2.323 -0.006 -1.194) 2.612 20.499 ( 0.104 0.157 2.767) 2.773 ======================= Grid point 10 (7/20) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 13.568 -2.314 2.314) 13.958 1.499 ( 3.103 -2.491 2.491) 4.694 1.739 ( -1.997 1.839 -1.839) 3.279 1.775 ( -2.497 -0.590 0.590) 2.633 2.015 ( -7.103 5.329 -5.329) 10.356 2.044 ( -2.638 -0.141 0.141) 2.646 2.112 ( 1.031 0.592 -0.592) 1.327 2.168 ( -1.184 1.199 -1.199) 2.068 2.257 ( -0.812 2.040 -2.040) 2.997 2.351 ( -2.871 -2.480 2.480) 4.533 2.354 ( 9.759 0.710 -0.710) 9.811 2.478 ( -2.227 -1.224 1.224) 2.821 2.508 ( -4.521 -1.525 1.525) 5.008 2.615 ( 0.368 -3.229 3.229) 4.581 2.726 ( 0.266 -0.137 0.137) 0.329 2.831 ( 6.500 0.922 -0.922) 6.630 2.877 ( -3.947 -0.285 0.285) 3.967 2.949 ( 0.833 3.633 -3.633) 5.205 3.213 ( 7.257 -0.338 0.338) 7.273 3.284 ( 2.856 0.319 -0.319) 2.891 3.318 ( 3.855 0.625 -0.625) 3.955 3.371 ( 0.936 0.531 -0.531) 1.200 3.472 ( -0.884 1.265 -1.265) 1.996 3.513 ( -2.177 0.222 -0.222) 2.199 3.610 ( -0.938 4.533 -4.533) 6.479 3.791 ( -4.473 0.500 -0.500) 4.529 3.823 ( -2.194 -5.390 5.390) 7.932 3.886 ( -2.444 -3.408 3.408) 5.404 3.901 ( -7.621 -3.156 3.156) 8.832 4.035 ( -8.424 0.819 -0.819) 8.504 4.157 ( 5.431 -1.631 1.631) 5.901 4.304 ( -0.534 0.499 -0.499) 0.885 4.330 ( 2.170 0.092 -0.092) 2.174 4.366 ( 0.655 -1.537 1.537) 2.270 4.509 ( 6.731 -2.014 2.014) 7.308 4.587 ( -1.396 -1.269 1.269) 2.274 4.614 ( -2.197 -0.313 0.313) 2.241 4.757 ( -5.343 0.758 -0.758) 5.450 4.793 ( -2.571 -0.263 0.263) 2.598 5.047 ( 0.530 3.812 -3.812) 5.416 5.102 ( 0.523 0.287 -0.287) 0.662 5.217 ( 0.122 6.450 -6.450) 9.123 5.351 ( 0.174 -2.881 2.881) 4.077 5.458 ( -1.391 -0.149 0.149) 1.407 5.765 ( 14.693 0.015 -0.015) 14.693 5.772 ( -0.675 -1.304 1.304) 1.964 6.099 ( 4.347 6.240 -6.240) 9.837 6.179 ( 4.123 1.331 -1.331) 4.532 6.384 ( -1.995 -2.205 2.205) 3.703 6.399 ( 1.115 3.391 -3.391) 4.923 6.489 ( -1.728 4.657 -4.657) 6.809 6.587 ( -2.248 -0.335 0.335) 2.297 6.728 ( 1.252 5.646 -5.646) 8.082 6.764 ( -0.105 3.395 -3.395) 4.803 6.849 ( 5.327 -0.248 0.248) 5.339 6.924 ( -2.023 -9.283 9.283) 13.283 7.191 ( -4.881 -0.887 0.887) 5.040 7.233 ( -4.871 -3.406 3.406) 6.851 7.250 ( -6.768 1.880 -1.880) 7.271 7.372 ( -10.365 -3.372 3.372) 11.410 7.766 ( 0.292 2.171 -2.171) 3.084 7.792 ( 1.559 0.069 -0.069) 1.562 7.828 ( 2.141 1.353 -1.353) 2.871 7.949 ( 8.897 1.527 -1.527) 9.155 8.140 ( 4.143 1.577 -1.577) 4.706 8.204 ( -0.893 4.462 -4.462) 6.374 8.366 ( -2.419 -3.566 3.566) 5.593 8.373 ( 2.960 -0.839 0.839) 3.189 8.510 ( -5.933 1.546 -1.546) 6.322 8.623 ( 4.881 0.526 -0.526) 4.937 8.685 ( 5.602 0.054 -0.054) 5.603 8.805 ( 0.887 4.423 -4.423) 6.317 8.859 ( 10.298 -3.278 3.278) 11.293 9.037 ( 0.417 -4.045 4.045) 5.735 9.084 ( -1.907 1.245 -1.245) 2.595 9.282 ( -1.245 0.239 -0.239) 1.290 9.311 ( 0.087 -1.675 1.675) 2.370 9.602 ( -7.994 7.582 -7.582) 13.374 9.980 ( -1.820 -6.911 6.911) 9.942 10.059 ( -3.740 -3.564 3.564) 6.276 10.470 ( 8.971 -1.332 1.332) 9.166 10.830 ( -3.516 4.110 -4.110) 6.794 10.950 ( 0.414 0.045 -0.045) 0.419 11.774 ( 2.216 -1.175 1.175) 2.771 12.449 ( -1.356 1.607 -1.607) 2.647 12.494 ( 1.586 -0.809 0.809) 1.955 12.678 ( -4.195 2.124 -2.124) 5.159 13.789 ( 3.812 -2.696 2.696) 5.392 13.867 ( 3.666 -2.793 2.793) 5.389 13.972 ( -0.221 -0.173 0.173) 0.329 14.013 ( -0.559 -0.182 0.182) 0.615 14.152 ( -1.733 0.192 -0.192) 1.754 14.186 ( -2.630 0.018 -0.018) 2.631 14.643 ( 5.963 0.345 -0.345) 5.983 14.976 ( -0.705 5.888 -5.888) 8.356 15.435 ( -5.507 -6.763 6.763) 11.037 15.556 ( 0.206 -2.653 2.653) 3.758 15.827 ( -11.886 -0.030 0.030) 11.886 16.366 ( 7.199 7.719 -7.719) 13.076 16.515 ( 3.342 -2.002 2.002) 4.380 16.603 ( 1.641 0.792 -0.792) 1.986 16.743 ( 0.342 0.090 -0.090) 0.365 16.787 ( 0.037 -6.310 6.310) 8.924 17.077 ( -15.962 -2.241 2.241) 16.274 17.630 ( 20.049 -1.789 1.789) 20.208 17.873 ( 1.882 2.177 -2.177) 3.609 18.008 ( 0.784 -0.880 0.880) 1.471 18.152 ( 0.037 1.495 -1.495) 2.115 18.215 ( -3.351 4.242 -4.242) 6.872 18.327 ( 2.709 1.424 -1.424) 3.375 18.526 ( -1.427 3.463 -3.463) 5.101 18.711 ( -0.445 -3.695 3.695) 5.244 18.843 ( -4.130 -1.010 1.010) 4.370 18.909 ( -5.665 -2.151 2.151) 6.430 19.580 ( 2.641 0.525 -0.525) 2.743 19.681 ( -0.449 1.702 -1.702) 2.448 19.727 ( 1.033 -0.888 0.888) 1.627 19.768 ( 0.191 -0.450 0.450) 0.665 19.849 ( -2.173 0.570 -0.570) 2.318 20.519 ( -0.112 -1.296 1.296) 1.836 ======================= Grid point 17 (8/20) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 6.992 6.992 9.279) 13.560 1.522 ( 9.820 9.820 12.627) 18.770 1.704 ( -3.568 -3.568 -5.513) 7.473 1.757 ( -0.527 -0.527 -0.927) 1.189 1.893 ( -4.435 -4.435 -12.764) 14.221 2.020 ( -0.471 -0.471 3.430) 3.494 2.117 ( 1.380 1.380 1.042) 2.212 2.164 ( -1.791 -1.791 -2.227) 3.373 2.216 ( -0.250 -0.250 -6.179) 6.189 2.358 ( 1.765 1.765 5.275) 5.836 2.445 ( 3.651 3.651 2.748) 5.849 2.446 ( -3.989 -3.989 1.871) 5.944 2.487 ( -5.022 -5.022 -0.907) 7.161 2.648 ( 1.369 1.369 1.704) 2.579 2.738 ( -3.062 -3.062 -2.823) 5.169 2.842 ( -0.108 -0.108 2.019) 2.025 2.900 ( 2.290 2.290 -3.483) 4.756 2.900 ( 5.190 5.190 -3.725) 8.231 3.277 ( 4.646 4.646 2.073) 6.889 3.315 ( 3.309 3.309 -1.568) 4.936 3.328 ( 1.764 1.764 -2.143) 3.288 3.395 ( 1.732 1.732 -2.807) 3.725 3.444 ( 0.985 0.985 1.083) 1.765 3.489 ( -1.509 -1.509 1.111) 2.406 3.615 ( -1.647 -1.647 -5.119) 5.624 3.679 ( -2.806 -2.806 -1.946) 4.421 3.862 ( -4.540 -4.540 7.595) 9.945 3.878 ( -3.929 -3.929 3.656) 6.651 3.914 ( -5.186 -5.186 0.652) 7.363 3.942 ( -7.018 -7.018 0.892) 9.965 4.234 ( 1.991 1.991 0.916) 2.961 4.271 ( 0.719 0.719 -0.155) 1.028 4.340 ( -1.585 -1.585 -0.431) 2.283 4.440 ( -0.422 -0.422 4.836) 4.872 4.522 ( -0.696 -0.696 0.926) 1.351 4.562 ( -2.637 -2.637 -0.719) 3.798 4.630 ( 3.516 3.516 3.313) 5.975 4.700 ( -0.510 -0.510 1.658) 1.808 4.769 ( 2.060 2.060 5.501) 6.225 5.029 ( 0.432 0.432 -7.362) 7.387 5.137 ( -0.667 -0.667 -6.674) 6.741 5.137 ( 0.995 0.995 -5.906) 6.071 5.384 ( 2.228 2.228 2.840) 4.242 5.442 ( -1.312 -1.312 -0.027) 1.856 5.775 ( -0.484 -0.484 3.335) 3.405 5.909 ( 9.164 9.164 0.954) 12.995 6.049 ( 6.120 6.120 -9.394) 12.773 6.216 ( 5.043 5.043 -6.701) 9.786 6.368 ( 0.181 0.181 2.325) 2.339 6.398 ( 1.283 1.283 -4.531) 4.880 6.439 ( -0.851 -0.851 -5.758) 5.882 6.568 ( -2.108 -2.108 3.281) 4.433 6.711 ( 3.294 3.294 -4.177) 6.257 6.719 ( 2.516 2.516 -5.665) 6.690 6.906 ( 4.263 4.263 -2.411) 6.493 6.997 ( -6.480 -6.480 6.020) 10.965 7.135 ( -4.935 -4.935 2.699) 7.484 7.167 ( -6.245 -6.245 0.798) 8.868 7.251 ( -4.974 -4.974 4.766) 8.496 7.295 ( -6.401 -6.401 3.670) 9.767 7.752 ( 1.400 1.400 -4.216) 4.658 7.802 ( 2.899 2.899 1.151) 4.259 7.831 ( 0.962 0.962 -1.413) 1.962 8.009 ( 5.502 5.502 -5.627) 9.603 8.168 ( 2.196 2.196 -1.742) 3.561 8.169 ( 2.817 2.817 -3.975) 5.628 8.351 ( -0.447 -0.447 4.321) 4.367 8.434 ( -2.643 -2.643 1.418) 3.998 8.434 ( 0.553 0.553 1.153) 1.393 8.666 ( 5.514 5.514 0.018) 7.797 8.744 ( 3.254 3.254 -1.810) 4.946 8.766 ( 4.889 4.889 -6.762) 9.671 8.955 ( -0.427 -0.427 2.020) 2.109 9.063 ( 0.420 0.420 3.213) 3.267 9.090 ( -2.426 -2.426 1.026) 3.581 9.276 ( 2.105 2.105 1.869) 3.515 9.325 ( -0.846 -0.846 4.037) 4.211 9.449 ( -2.467 -2.467 -10.580) 11.140 10.031 ( -5.372 -5.372 7.454) 10.643 10.045 ( -4.825 -4.825 6.494) 9.420 10.585 ( 4.828 4.828 1.553) 7.002 10.733 ( 0.132 0.132 -8.118) 8.120 10.958 ( 0.227 0.227 0.641) 0.717 11.799 ( 1.280 1.280 2.547) 3.125 12.425 ( -0.033 -0.033 -2.870) 2.870 12.529 ( 0.651 0.651 1.606) 1.851 12.614 ( -2.228 -2.228 -4.221) 5.267 13.848 ( 3.358 3.358 8.470) 9.711 13.888 ( 3.104 3.104 8.656) 9.705 14.004 ( -2.572 -2.572 -3.712) 5.197 14.009 ( -0.418 -0.418 0.334) 0.679 14.105 ( -0.359 -0.359 1.718) 1.792 14.186 ( -4.433 -4.433 -5.463) 8.315 14.687 ( 8.170 8.170 6.033) 13.034 14.922 ( -0.064 -0.064 -14.118) 14.119 15.445 ( -8.462 -8.462 9.490) 15.274 15.608 ( -2.338 -2.338 3.208) 4.607 15.705 ( -6.794 -6.794 -0.843) 9.646 16.361 ( 7.447 7.447 -8.220) 13.359 16.569 ( 1.814 1.814 -0.257) 2.578 16.599 ( 1.481 1.481 -1.885) 2.818 16.745 ( 0.846 0.846 1.172) 1.674 16.877 ( -5.076 -5.076 6.837) 9.913 16.938 ( -7.736 -7.736 5.927) 12.443 17.862 ( 10.765 10.765 6.135) 16.414 17.864 ( 4.048 4.048 -0.889) 5.794 17.962 ( 2.494 2.494 2.808) 4.508 18.134 ( 0.837 0.837 -1.572) 1.967 18.143 ( -1.859 -1.859 -11.267) 11.569 18.351 ( 3.127 3.127 1.728) 4.748 18.486 ( -0.937 -0.937 -9.629) 9.720 18.753 ( -2.970 -2.970 3.570) 5.513 18.800 ( -4.634 -4.634 1.279) 6.677 18.883 ( -4.723 -4.723 3.741) 7.656 19.599 ( 3.040 3.040 0.513) 4.329 19.660 ( 0.035 0.035 -2.818) 2.818 19.740 ( 1.153 1.153 1.932) 2.528 19.798 ( -1.284 -1.284 -1.681) 2.475 19.809 ( -1.329 -1.329 -0.638) 1.985 20.528 ( -0.851 -0.851 2.095) 2.416 ======================= Grid point 64 (9/20) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 12.624 12.624 12.624) 21.866 1.208 ( 12.624 12.624 12.624) 21.866 1.640 ( 14.808 14.808 14.808) 25.649 1.836 ( -2.658 -2.658 -2.658) 4.603 1.836 ( -2.658 -2.658 -2.658) 4.603 1.989 ( 0.510 0.510 0.510) 0.884 2.210 ( -2.330 -2.330 -2.330) 4.035 2.210 ( -2.330 -2.330 -2.330) 4.035 2.366 ( 0.878 0.878 0.878) 1.521 2.368 ( -3.751 -3.751 -3.751) 6.497 2.368 ( -3.751 -3.751 -3.751) 6.497 2.434 ( -3.165 -3.165 -3.165) 5.482 2.583 ( -6.345 -6.345 -6.345) 10.990 2.681 ( 0.007 0.007 0.007) 0.011 2.798 ( 1.288 1.288 1.288) 2.231 2.798 ( 1.288 1.288 1.288) 2.231 2.916 ( 0.829 0.829 0.829) 1.436 2.916 ( 0.829 0.829 0.829) 1.436 3.161 ( 4.592 4.592 4.592) 7.954 3.326 ( 0.264 0.264 0.264) 0.457 3.326 ( 0.264 0.264 0.264) 0.457 3.421 ( -0.448 -0.448 -0.448) 0.777 3.463 ( 1.641 1.641 1.641) 2.842 3.463 ( 1.641 1.641 1.641) 2.842 3.703 ( 1.129 1.129 1.129) 1.956 3.703 ( 1.129 1.129 1.129) 1.956 3.829 ( -6.851 -6.851 -6.851) 11.866 3.960 ( -4.868 -4.868 -4.868) 8.432 3.968 ( -5.913 -5.913 -5.913) 10.241 3.968 ( -5.913 -5.913 -5.913) 10.241 4.263 ( 0.537 0.537 0.537) 0.931 4.263 ( 0.537 0.537 0.537) 0.931 4.372 ( 0.202 0.202 0.202) 0.349 4.372 ( 0.202 0.202 0.202) 0.349 4.495 ( 1.145 1.145 1.145) 1.983 4.552 ( 4.711 4.711 4.711) 8.160 4.568 ( 3.816 3.816 3.816) 6.610 4.568 ( 3.816 3.816 3.816) 6.610 4.590 ( -2.579 -2.579 -2.579) 4.467 5.192 ( -0.550 -0.550 -0.550) 0.952 5.260 ( 2.275 2.275 2.275) 3.940 5.260 ( 2.275 2.275 2.275) 3.940 5.385 ( -5.433 -5.433 -5.433) 9.410 5.385 ( -5.433 -5.433 -5.433) 9.410 5.662 ( 5.732 5.732 5.732) 9.928 5.851 ( 3.412 3.412 3.412) 5.910 6.243 ( 1.003 1.003 1.003) 1.737 6.243 ( 1.003 1.003 1.003) 1.737 6.258 ( -0.529 -0.529 -0.529) 0.917 6.530 ( -1.996 -1.996 -1.996) 3.456 6.530 ( -1.996 -1.996 -1.996) 3.456 6.675 ( -5.645 -5.645 -5.645) 9.778 6.748 ( 0.442 0.442 0.442) 0.766 6.748 ( 0.442 0.442 0.442) 0.766 7.004 ( -3.947 -3.947 -3.947) 6.837 7.004 ( -3.947 -3.947 -3.947) 6.837 7.143 ( -1.246 -1.246 -1.246) 2.159 7.143 ( -1.246 -1.246 -1.246) 2.159 7.231 ( -2.792 -2.792 -2.792) 4.835 7.250 ( -4.042 -4.042 -4.042) 7.001 7.778 ( 2.404 2.404 2.404) 4.164 7.778 ( 2.404 2.404 2.404) 4.164 7.857 ( 0.611 0.611 0.611) 1.058 8.026 ( 5.453 5.453 5.453) 9.444 8.213 ( 4.509 4.509 4.509) 7.811 8.213 ( 4.509 4.509 4.509) 7.811 8.304 ( -0.833 -0.833 -0.833) 1.442 8.304 ( -0.833 -0.833 -0.833) 1.442 8.381 ( -5.903 -5.903 -5.903) 10.224 8.702 ( 1.187 1.187 1.187) 2.056 8.702 ( 1.187 1.187 1.187) 2.056 8.894 ( 2.758 2.758 2.758) 4.777 8.894 ( 2.758 2.758 2.758) 4.777 8.989 ( -0.285 -0.285 -0.285) 0.494 9.137 ( -2.422 -2.422 -2.422) 4.196 9.247 ( 1.179 1.179 1.179) 2.042 9.247 ( 1.179 1.179 1.179) 2.042 9.627 ( -3.178 -3.178 -3.178) 5.504 9.933 ( 0.266 0.266 0.266) 0.461 9.933 ( 0.266 0.266 0.266) 0.461 10.584 ( 0.380 0.380 0.380) 0.658 10.901 ( -1.168 -1.168 -1.168) 2.023 10.901 ( -1.168 -1.168 -1.168) 2.023 11.687 ( 5.391 5.391 5.391) 9.338 12.526 ( -2.391 -2.391 -2.391) 4.142 12.526 ( -2.391 -2.391 -2.391) 4.142 12.722 ( -4.339 -4.339 -4.339) 7.515 13.624 ( 8.452 8.452 8.452) 14.639 13.624 ( 8.452 8.452 8.452) 14.639 14.005 ( -0.097 -0.097 -0.097) 0.168 14.078 ( -0.520 -0.520 -0.520) 0.901 14.078 ( -0.520 -0.520 -0.520) 0.901 14.356 ( -5.942 -5.942 -5.942) 10.291 14.478 ( 8.352 8.352 8.352) 14.466 15.266 ( -3.130 -3.130 -3.130) 5.421 15.266 ( -3.130 -3.130 -3.130) 5.421 15.699 ( -4.619 -4.619 -4.619) 8.001 15.699 ( -4.619 -4.619 -4.619) 8.001 16.566 ( -0.655 -0.655 -0.655) 1.134 16.566 ( -0.655 -0.655 -0.655) 1.134 16.594 ( 3.772 3.772 3.772) 6.534 16.690 ( 1.093 1.093 1.093) 1.892 16.792 ( -0.585 -0.585 -0.585) 1.013 16.792 ( -0.585 -0.585 -0.585) 1.013 17.721 ( 9.273 9.273 9.273) 16.061 17.721 ( 9.273 9.273 9.273) 16.061 17.867 ( 1.334 1.334 1.334) 2.311 18.204 ( -1.807 -1.807 -1.807) 3.129 18.306 ( -1.042 -1.042 -1.042) 1.805 18.306 ( -1.042 -1.042 -1.042) 1.805 18.722 ( -5.203 -5.203 -5.203) 9.011 18.785 ( -2.244 -2.244 -2.244) 3.887 18.815 ( -2.607 -2.607 -2.607) 4.515 18.815 ( -2.607 -2.607 -2.607) 4.515 19.587 ( 2.486 2.486 2.486) 4.306 19.587 ( 2.486 2.486 2.486) 4.306 19.815 ( -2.759 -2.759 -2.759) 4.778 19.831 ( -1.506 -1.506 -1.506) 2.608 19.831 ( -1.506 -1.506 -1.506) 2.608 20.481 ( 1.348 1.348 1.348) 2.334 ======================= Grid point 65 (10/20) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 14.830 8.764 8.764) 19.327 1.497 ( 6.321 6.421 6.421) 11.064 1.722 ( -0.678 -4.956 -4.956) 7.042 1.807 ( 1.021 0.537 0.537) 1.273 1.949 ( -1.932 6.595 6.595) 9.525 1.989 ( -4.207 -1.127 -1.127) 4.499 2.100 ( -3.827 -4.144 -4.144) 7.000 2.143 ( -5.750 -2.213 -2.213) 6.547 2.283 ( 1.299 -2.030 -2.030) 3.151 2.304 ( -1.717 -1.307 -1.307) 2.523 2.392 ( -6.379 0.527 0.527) 6.423 2.450 ( -6.007 -3.610 -3.610) 7.883 2.455 ( 8.259 5.281 5.281) 11.135 2.661 ( 4.018 -1.702 -1.702) 4.684 2.757 ( 0.727 -2.361 -2.361) 3.417 2.816 ( -3.148 0.339 0.339) 3.184 2.940 ( 7.205 0.372 0.372) 7.224 2.986 ( 2.602 2.586 2.586) 4.488 3.280 ( 5.965 3.372 3.372) 7.637 3.333 ( 3.306 0.013 0.013) 3.306 3.370 ( 1.033 2.507 2.507) 3.693 3.398 ( 3.958 -0.978 -0.978) 4.192 3.469 ( -2.781 -0.105 -0.105) 2.785 3.473 ( -1.759 -1.412 -1.412) 2.661 3.652 ( -0.535 -4.056 -4.056) 5.762 3.727 ( 0.788 1.345 1.345) 2.059 3.751 ( -5.900 0.940 0.940) 6.048 3.823 ( -5.440 -5.143 -5.143) 9.083 3.834 ( -5.457 -2.606 -2.606) 6.585 3.894 ( -11.387 -1.053 -1.053) 11.484 4.238 ( 5.055 -0.797 -0.797) 5.179 4.293 ( -0.988 0.642 0.642) 1.342 4.342 ( 0.796 -1.059 -1.059) 1.695 4.373 ( 0.755 -0.212 -0.212) 0.812 4.521 ( -7.109 1.112 1.112) 7.281 4.553 ( -2.438 -0.508 -0.508) 2.542 4.610 ( 9.568 1.215 1.215) 9.721 4.709 ( 1.526 4.039 4.039) 5.913 4.727 ( -0.609 5.530 5.530) 7.844 5.115 ( 0.619 -3.427 -3.427) 4.886 5.133 ( -1.541 -6.085 -6.085) 8.743 5.214 ( -7.758 -2.082 -2.082) 8.298 5.365 ( 5.353 1.316 1.316) 5.667 5.425 ( -1.231 2.028 2.028) 3.121 5.749 ( 0.423 1.380 1.380) 1.997 5.975 ( 15.964 3.686 3.686) 16.794 6.230 ( 6.828 0.664 0.664) 6.892 6.253 ( 5.315 0.338 0.338) 5.337 6.323 ( -1.609 1.500 1.500) 2.663 6.439 ( -0.961 -2.957 -2.957) 4.291 6.515 ( -5.143 0.010 0.010) 5.143 6.539 ( -3.087 -3.178 -3.178) 5.453 6.768 ( 2.200 1.949 1.949) 3.527 6.787 ( 0.410 0.740 0.740) 1.124 6.874 ( 0.734 -4.612 -4.612) 6.563 6.930 ( 3.120 -1.475 -1.475) 3.752 7.093 ( -7.652 -1.087 -1.087) 7.805 7.147 ( -4.580 -1.210 -1.210) 4.889 7.174 ( -8.626 -1.220 -1.220) 8.797 7.184 ( -9.987 -0.137 -0.137) 9.989 7.799 ( 1.545 -0.136 -0.136) 1.557 7.807 ( 1.919 0.331 0.331) 1.975 7.854 ( 0.589 -0.276 -0.276) 0.707 8.089 ( 9.571 0.160 0.160) 9.574 8.217 ( 0.859 -1.613 -1.613) 2.438 8.223 ( -1.793 -0.767 -0.767) 2.095 8.288 ( -3.137 0.685 0.685) 3.283 8.388 ( 3.387 3.210 3.210) 5.664 8.427 ( -1.769 3.540 3.540) 5.309 8.710 ( 7.225 0.721 0.721) 7.296 8.772 ( 4.542 2.910 2.910) 6.129 8.883 ( 5.523 -3.147 -3.147) 7.093 8.955 ( 7.408 2.697 2.697) 8.332 9.039 ( -4.102 2.101 2.101) 5.065 9.057 ( 1.993 -3.158 -3.158) 4.891 9.269 ( 0.099 0.365 0.365) 0.526 9.280 ( -0.891 1.116 1.116) 1.813 9.527 ( -10.911 -2.985 -2.985) 11.699 9.919 ( -0.549 -0.444 -0.444) 0.834 9.966 ( -4.816 0.983 0.983) 5.013 10.605 ( 9.955 0.611 0.611) 9.992 10.841 ( -1.177 -1.304 -1.304) 2.188 10.913 ( -3.592 0.331 0.331) 3.623 11.792 ( 3.341 2.214 2.214) 4.579 12.467 ( 0.089 -1.295 -1.295) 1.833 12.496 ( -0.174 -0.523 -0.523) 0.760 12.629 ( -5.996 -2.112 -2.112) 6.698 13.810 ( 7.061 5.047 5.047) 10.040 13.848 ( 4.830 7.377 7.377) 11.497 14.002 ( -0.005 -0.385 -0.385) 0.544 14.016 ( 0.706 -3.467 -3.467) 4.954 14.093 ( -3.258 1.468 1.468) 3.864 14.195 ( -4.637 -5.691 -5.691) 9.289 14.700 ( 9.458 7.299 7.299) 14.000 15.071 ( 1.358 -6.890 -6.890) 9.838 15.271 ( -10.833 0.092 0.092) 10.834 15.557 ( 0.211 -2.926 -2.926) 4.144 15.667 ( -11.279 -0.611 -0.611) 11.312 16.527 ( 3.524 -1.002 -1.002) 3.798 16.550 ( 6.194 -0.371 -0.371) 6.216 16.640 ( 2.711 0.248 0.248) 2.733 16.727 ( 0.071 1.459 1.459) 2.064 16.760 ( 0.290 -1.106 -1.106) 1.591 16.858 ( -11.654 2.288 2.288) 12.095 17.850 ( 16.822 3.015 3.015) 17.354 17.922 ( 3.753 1.725 1.725) 4.476 17.978 ( 2.373 6.108 6.108) 8.959 18.155 ( -1.377 -0.976 -0.976) 1.950 18.249 ( 0.001 -2.263 -2.263) 3.200 18.323 ( -1.076 1.823 1.823) 2.793 18.557 ( -3.881 -5.907 -5.907) 9.211 18.700 ( 0.485 -2.116 -2.116) 3.031 18.780 ( -5.083 -0.669 -0.669) 5.170 18.792 ( -7.553 -0.186 -0.186) 7.558 19.621 ( 3.879 0.948 0.948) 4.104 19.671 ( -0.145 2.489 2.489) 3.523 19.747 ( 0.854 -1.785 -1.785) 2.664 19.780 ( -0.288 -1.767 -1.767) 2.515 19.815 ( -3.525 -0.268 -0.268) 3.545 20.508 ( 0.233 0.585 0.585) 0.859 ======================= Grid point 69 (11/20) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 22.772 0.000 0.000) 22.772 0.605 ( 22.772 0.000 0.000) 22.772 1.175 ( 40.540 0.000 0.000) 40.540 1.933 ( -1.158 -0.000 -0.000) 1.158 1.933 ( -1.158 -0.000 -0.000) 1.158 1.967 ( 0.779 0.000 0.000) 0.779 2.232 ( -3.670 -0.000 -0.000) 3.670 2.232 ( -3.670 -0.000 -0.000) 3.670 2.378 ( 0.242 0.000 0.000) 0.242 2.552 ( -9.804 -0.000 -0.000) 9.804 2.560 ( -1.914 -0.000 -0.000) 1.914 2.560 ( -1.914 -0.000 -0.000) 1.914 2.582 ( -0.277 -0.000 -0.000) 0.277 2.703 ( 0.451 0.000 0.000) 0.451 2.703 ( 0.451 0.000 0.000) 0.451 2.766 ( -11.139 -0.000 -0.000) 11.139 2.976 ( 1.367 0.000 0.000) 1.367 2.976 ( 1.367 0.000 0.000) 1.367 2.998 ( 1.636 0.000 0.000) 1.636 3.280 ( 0.906 0.000 0.000) 0.906 3.369 ( -3.774 -0.000 -0.000) 3.774 3.369 ( -3.774 -0.000 -0.000) 3.774 3.372 ( 3.925 0.000 0.000) 3.925 3.491 ( 3.165 0.000 0.000) 3.165 3.556 ( -1.367 -0.000 -0.000) 1.367 3.786 ( 7.875 0.000 0.000) 7.875 4.083 ( -7.071 -0.000 -0.000) 7.071 4.083 ( -7.071 -0.000 -0.000) 7.071 4.190 ( -1.453 -0.000 -0.000) 1.453 4.198 ( -11.988 -0.000 -0.000) 11.988 4.206 ( 0.072 0.000 0.000) 0.072 4.206 ( 0.072 0.000 0.000) 0.072 4.316 ( 3.196 0.000 0.000) 3.196 4.316 ( 3.196 0.000 0.000) 3.196 4.318 ( 4.257 0.000 0.000) 4.257 4.406 ( 4.826 0.000 0.000) 4.826 4.583 ( 4.994 0.000 0.000) 4.994 4.583 ( 4.994 0.000 0.000) 4.994 4.749 ( -1.675 -0.000 -0.000) 1.675 4.885 ( 2.002 0.000 0.000) 2.002 5.121 ( 7.169 0.000 0.000) 7.169 5.121 ( 7.169 0.000 0.000) 7.169 5.420 ( 2.800 0.000 0.000) 2.800 5.646 ( -9.249 -0.000 -0.000) 9.249 5.826 ( -5.543 -0.000 -0.000) 5.543 5.826 ( -5.543 -0.000 -0.000) 5.543 5.952 ( -14.940 -0.000 -0.000) 14.940 6.399 ( 1.880 0.000 0.000) 1.880 6.399 ( 1.880 0.000 0.000) 1.880 6.470 ( -0.888 -0.000 -0.000) 0.888 6.472 ( 8.266 0.000 0.000) 8.266 6.724 ( -21.005 -0.000 -0.000) 21.005 6.843 ( -11.087 -0.000 -0.000) 11.087 6.843 ( -11.087 -0.000 -0.000) 11.087 6.994 ( -14.299 -0.000 -0.000) 14.299 7.253 ( 1.744 0.000 0.000) 1.744 7.253 ( 1.744 0.000 0.000) 1.744 7.286 ( 0.115 0.000 0.000) 0.115 7.436 ( 1.317 0.000 0.000) 1.317 7.436 ( 1.317 0.000 0.000) 1.317 7.524 ( 9.856 0.000 0.000) 9.856 7.586 ( 0.697 0.000 0.000) 0.697 7.806 ( 6.169 0.000 0.000) 6.169 7.806 ( 6.169 0.000 0.000) 6.169 7.914 ( 5.366 0.000 0.000) 5.366 7.933 ( 10.581 0.000 0.000) 10.581 8.432 ( 4.051 0.000 0.000) 4.051 8.513 ( 12.259 0.000 0.000) 12.259 8.543 ( -8.198 -0.000 -0.000) 8.198 8.543 ( -8.198 -0.000 -0.000) 8.198 8.706 ( -7.380 -0.000 -0.000) 7.380 8.803 ( -9.725 -0.000 -0.000) 9.725 8.988 ( 1.340 0.000 0.000) 1.340 8.988 ( 1.340 0.000 0.000) 1.340 9.213 ( -0.651 -0.000 -0.000) 0.651 9.213 ( -0.651 -0.000 -0.000) 0.651 9.221 ( 0.413 0.000 0.000) 0.413 9.583 ( -1.703 -0.000 -0.000) 1.703 9.939 ( 5.930 0.000 0.000) 5.930 9.962 ( 8.351 0.000 0.000) 8.351 10.700 ( -8.121 -0.000 -0.000) 8.121 10.893 ( -3.895 -0.000 -0.000) 3.895 10.893 ( -3.895 -0.000 -0.000) 3.895 11.475 ( 14.137 0.000 0.000) 14.137 12.636 ( -8.511 -0.000 -0.000) 8.511 12.636 ( -8.511 -0.000 -0.000) 8.511 12.848 ( -7.615 -0.000 -0.000) 7.615 13.334 ( 16.766 0.000 0.000) 16.766 13.334 ( 16.766 0.000 0.000) 16.766 14.013 ( 0.641 0.000 0.000) 0.641 14.085 ( 0.429 0.000 0.000) 0.429 14.085 ( 0.429 0.000 0.000) 0.429 14.215 ( 8.812 0.000 0.000) 8.812 14.551 ( -6.845 -0.000 -0.000) 6.845 15.248 ( -8.420 -0.000 -0.000) 8.420 15.433 ( 6.240 0.000 0.000) 6.240 16.010 ( -0.359 -0.000 -0.000) 0.359 16.010 ( -0.359 -0.000 -0.000) 0.359 16.036 ( -13.514 -0.000 -0.000) 13.514 16.606 ( -1.790 -0.000 -0.000) 1.790 16.606 ( -1.790 -0.000 -0.000) 1.790 16.649 ( 0.904 0.000 0.000) 0.904 16.939 ( 6.992 0.000 0.000) 6.992 17.211 ( 18.191 0.000 0.000) 18.191 17.220 ( 3.508 0.000 0.000) 3.508 17.220 ( 3.508 0.000 0.000) 3.508 17.833 ( 2.656 0.000 0.000) 2.656 18.241 ( -6.305 -0.000 -0.000) 6.305 18.334 ( -2.493 -0.000 -0.000) 2.493 18.334 ( -2.493 -0.000 -0.000) 2.493 18.809 ( -9.355 -0.000 -0.000) 9.355 18.864 ( 0.452 0.000 0.000) 0.452 18.932 ( -0.279 -0.000 -0.000) 0.279 18.932 ( -0.279 -0.000 -0.000) 0.279 19.472 ( 1.232 0.000 0.000) 1.232 19.533 ( 5.235 0.000 0.000) 5.235 19.886 ( -1.392 -0.000 -0.000) 1.392 19.886 ( -1.392 -0.000 -0.000) 1.392 19.922 ( -7.114 -0.000 -0.000) 7.114 20.438 ( 4.964 0.000 0.000) 4.964 ======================= Grid point 72 (12/20) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -1.422 -1.422 -2.932) 3.555 1.616 ( 1.481 1.481 2.873) 3.555 1.781 ( 4.582 4.582 -4.582) 7.937 1.826 ( 2.863 2.863 -6.200) 7.405 1.826 ( 5.088 5.088 -1.751) 7.405 1.995 ( -1.472 -1.472 1.472) 2.550 2.054 ( -6.133 -6.133 4.561) 9.799 2.054 ( -5.085 -5.085 6.657) 9.799 2.253 ( 2.897 2.897 -2.897) 5.018 2.338 ( -3.427 -3.427 -0.379) 4.861 2.338 ( -0.890 -0.890 4.696) 4.861 2.368 ( -2.921 -2.921 2.921) 5.059 2.582 ( 3.081 3.081 -3.081) 5.336 2.709 ( -0.024 -0.024 -4.949) 4.949 2.709 ( 3.291 3.291 1.682) 4.949 2.793 ( -2.123 -2.123 2.123) 3.677 3.012 ( 2.600 2.600 -4.008) 5.439 3.012 ( 3.539 3.539 -2.131) 5.439 3.374 ( 1.178 1.178 -2.630) 3.113 3.374 ( 2.146 2.146 -0.694) 3.113 3.392 ( 2.087 2.087 -2.087) 3.615 3.423 ( -1.528 -1.528 -1.296) 2.520 3.423 ( 0.354 0.354 2.470) 2.520 3.438 ( -1.858 -1.858 1.858) 3.219 3.641 ( 0.266 0.266 -5.153) 5.167 3.641 ( 3.524 3.524 1.364) 5.167 3.769 ( -5.029 -5.029 5.029) 8.710 3.777 ( -3.171 -3.171 3.171) 5.492 3.779 ( -4.258 -4.258 1.322) 6.165 3.779 ( -2.300 -2.300 5.236) 6.165 4.277 ( -0.081 -0.081 -1.537) 1.542 4.277 ( 0.998 0.998 0.620) 1.542 4.336 ( 1.721 1.721 -1.721) 2.980 4.427 ( -4.300 -4.300 -1.416) 6.244 4.427 ( -0.489 -0.489 6.205) 6.244 4.531 ( -0.567 -0.567 0.567) 0.981 4.722 ( 0.914 0.914 -4.613) 4.791 4.722 ( 3.380 3.380 0.319) 4.791 4.787 ( -1.000 -1.000 1.000) 1.733 5.052 ( 1.860 1.860 -1.860) 3.221 5.117 ( -2.220 -2.220 -0.258) 3.150 5.117 ( -0.568 -0.568 3.046) 3.150 5.424 ( -0.231 -0.231 -1.417) 1.455 5.424 ( 0.868 0.868 0.780) 1.455 5.760 ( -0.327 -0.327 0.327) 0.566 6.193 ( 4.239 4.239 -13.822) 15.066 6.193 ( 10.627 10.627 -1.045) 15.066 6.338 ( 2.749 2.749 -2.749) 4.761 6.377 ( -0.963 -0.963 0.121) 1.367 6.377 ( -0.402 -0.402 1.244) 1.367 6.453 ( -5.926 -5.926 5.926) 10.263 6.471 ( 0.905 0.905 -0.905) 1.568 6.784 ( 1.794 1.794 -1.946) 3.198 6.784 ( 1.895 1.895 -1.744) 3.198 6.895 ( -0.183 -0.183 0.183) 0.318 7.008 ( -4.797 -4.797 1.301) 6.908 7.008 ( -2.466 -2.466 5.962) 6.908 7.009 ( 2.550 2.550 -2.550) 4.417 7.122 ( -5.463 -5.463 4.242) 8.813 7.122 ( -4.649 -4.649 5.870) 8.813 7.802 ( 1.903 1.903 -1.903) 3.296 7.838 ( -0.496 -0.496 -1.351) 1.522 7.838 ( 0.736 0.736 1.111) 1.522 8.148 ( 4.380 4.380 -4.380) 7.586 8.211 ( 0.537 0.537 -1.202) 1.421 8.211 ( 0.980 0.980 -0.315) 1.421 8.277 ( -3.373 -3.373 3.373) 5.843 8.437 ( -0.167 -0.167 -0.569) 0.616 8.437 ( 0.324 0.324 0.413) 0.616 8.793 ( 3.892 3.892 -3.892) 6.741 8.863 ( 1.163 1.163 -4.784) 5.059 8.863 ( 3.577 3.577 0.044) 5.059 8.991 ( 3.429 3.429 -3.429) 5.938 9.056 ( -0.594 -0.594 0.153) 0.854 9.056 ( -0.300 -0.300 0.741) 0.854 9.282 ( -1.406 -1.406 1.406) 2.435 9.337 ( -4.959 -4.959 -4.979) 8.601 9.337 ( 1.666 1.666 8.271) 8.601 9.928 ( -3.062 -3.062 1.497) 4.582 9.928 ( -2.019 -2.019 3.584) 4.582 10.747 ( 0.634 0.634 -9.221) 9.265 10.747 ( 6.359 6.359 2.228) 9.265 10.902 ( -4.067 -4.067 4.067) 7.045 11.832 ( 0.855 0.855 -0.855) 1.482 12.451 ( 2.030 2.030 -2.030) 3.516 12.533 ( -3.376 -3.376 -1.447) 4.989 12.533 ( -0.161 -0.161 4.984) 4.989 13.945 ( -0.347 -0.347 -4.744) 4.770 13.945 ( 3.047 3.047 2.044) 4.770 13.976 ( 2.057 2.057 -2.057) 3.562 14.001 ( -0.146 -0.146 0.146) 0.253 14.083 ( -3.132 -3.132 0.187) 4.433 14.083 ( -1.169 -1.169 4.114) 4.433 14.922 ( 0.109 0.109 -13.648) 13.649 14.922 ( 9.135 9.135 4.404) 13.649 15.201 ( -9.481 -9.481 9.481) 16.422 15.561 ( -3.299 -3.299 0.003) 4.665 15.561 ( -1.101 -1.101 4.398) 4.665 16.528 ( 5.420 5.420 -5.420) 9.388 16.628 ( -0.453 -0.453 -3.319) 3.380 16.628 ( 2.062 2.062 1.711) 3.380 16.755 ( -0.257 -0.257 0.257) 0.444 16.772 ( -4.125 -4.125 1.509) 6.026 16.772 ( -2.381 -2.381 4.997) 6.026 17.977 ( 4.073 4.073 -4.073) 7.054 18.028 ( 0.599 0.599 -2.447) 2.590 18.028 ( 1.831 1.831 0.017) 2.590 18.118 ( -1.941 -1.941 1.941) 3.362 18.201 ( 7.469 7.469 -7.469) 12.937 18.408 ( -5.273 -5.273 -4.135) 8.526 18.408 ( 0.999 0.999 8.409) 8.526 18.705 ( -1.887 -1.887 -0.538) 2.723 18.705 ( -0.271 -0.271 2.696) 2.723 18.756 ( -3.981 -3.981 3.981) 6.896 19.671 ( 0.562 0.562 -2.799) 2.909 19.671 ( 2.053 2.053 0.184) 2.909 19.761 ( -1.314 -1.314 -1.131) 2.176 19.761 ( 0.316 0.316 2.129) 2.176 19.773 ( -0.991 -0.991 0.991) 1.717 20.515 ( -0.230 -0.230 0.230) 0.398 ======================= Grid point 77 (13/20) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 20.202 -6.384 0.000) 21.187 1.028 ( 18.377 -16.793 0.000) 24.894 1.671 ( 26.798 -3.773 0.000) 27.062 1.885 ( -1.269 3.585 0.000) 3.803 1.905 ( -0.410 1.884 0.000) 1.928 1.999 ( 1.310 -2.610 -0.000) 2.921 2.171 ( -5.851 0.248 -0.000) 5.857 2.189 ( -4.779 -2.097 -0.000) 5.219 2.314 ( -6.815 2.976 -0.000) 7.437 2.407 ( -5.653 7.476 -0.000) 9.373 2.497 ( -3.096 0.057 -0.000) 3.096 2.510 ( -4.548 1.699 -0.000) 4.855 2.584 ( -1.158 -2.737 -0.000) 2.972 2.640 ( -3.628 2.679 -0.000) 4.510 2.722 ( 0.298 -1.481 -0.000) 1.511 2.762 ( 0.300 -6.243 -0.000) 6.250 2.930 ( -0.291 6.001 0.000) 6.008 2.971 ( 1.075 2.526 0.000) 2.745 3.071 ( 1.716 -4.691 -0.000) 4.994 3.295 ( -2.447 -0.272 -0.000) 2.462 3.320 ( -1.830 -0.666 -0.000) 1.948 3.327 ( -2.286 -2.363 -0.000) 3.287 3.389 ( -4.728 -4.779 -0.000) 6.722 3.510 ( 3.327 3.512 0.000) 4.838 3.643 ( 8.496 -1.190 0.000) 8.578 3.860 ( 7.136 3.223 0.000) 7.830 3.895 ( -7.944 9.218 -0.000) 12.169 4.038 ( -4.100 -2.322 -0.000) 4.711 4.088 ( -6.615 -0.184 -0.000) 6.617 4.123 ( -0.855 4.277 0.000) 4.361 4.185 ( -0.283 2.016 0.000) 2.035 4.255 ( -0.264 -2.657 -0.000) 2.670 4.326 ( 4.289 1.713 0.000) 4.619 4.352 ( 2.785 1.235 0.000) 3.047 4.438 ( 4.344 -3.236 0.000) 5.417 4.502 ( 5.724 -4.461 0.000) 7.257 4.554 ( 4.004 5.717 0.000) 6.980 4.652 ( 6.617 -1.189 0.000) 6.723 4.792 ( -0.931 -1.475 -0.000) 1.744 4.941 ( -2.287 -8.941 -0.000) 9.229 5.182 ( 0.228 0.136 0.000) 0.266 5.218 ( -1.773 -4.128 -0.000) 4.493 5.356 ( -8.907 0.650 -0.000) 8.931 5.615 ( 1.525 6.446 0.000) 6.624 5.641 ( -0.079 5.284 0.000) 5.284 5.771 ( -0.455 0.406 -0.000) 0.610 5.914 ( -7.959 -10.901 -0.000) 13.497 6.289 ( -9.395 5.531 -0.000) 10.902 6.411 ( 1.209 1.101 0.000) 1.635 6.452 ( -9.566 -3.875 -0.000) 10.321 6.531 ( -4.456 1.370 -0.000) 4.662 6.571 ( 2.168 -2.089 0.000) 3.011 6.691 ( -8.821 0.408 -0.000) 8.830 6.718 ( -7.646 -2.398 -0.000) 8.013 6.863 ( -10.127 -3.536 -0.000) 10.726 7.169 ( 2.434 10.867 0.000) 11.136 7.266 ( 1.066 0.440 0.000) 1.153 7.299 ( 0.621 1.665 0.000) 1.777 7.392 ( 1.162 7.328 0.000) 7.420 7.447 ( 2.332 0.378 0.000) 2.362 7.581 ( 1.072 -1.780 0.000) 2.078 7.701 ( 5.688 -4.022 0.000) 6.967 7.833 ( 2.683 3.386 0.000) 4.320 7.922 ( -0.591 -5.128 -0.000) 5.162 8.016 ( 1.874 -7.198 -0.000) 7.438 8.096 ( 2.934 -8.342 -0.000) 8.843 8.376 ( -4.467 6.773 -0.000) 8.113 8.433 ( -3.188 -1.382 -0.000) 3.474 8.500 ( -5.125 -4.938 -0.000) 7.117 8.562 ( -1.370 3.474 0.000) 3.734 8.711 ( -3.302 -1.542 -0.000) 3.644 8.752 ( 10.486 0.574 0.000) 10.501 8.926 ( -2.349 9.365 0.000) 9.655 9.021 ( -0.153 -3.675 -0.000) 3.679 9.145 ( 0.282 4.220 0.000) 4.230 9.211 ( 3.165 -0.325 0.000) 3.181 9.279 ( 0.983 -3.031 -0.000) 3.186 9.564 ( -7.808 -6.112 -0.000) 9.916 10.032 ( 9.026 1.702 0.000) 9.185 10.068 ( 10.078 3.228 0.000) 10.582 10.567 ( -2.901 7.717 0.000) 8.244 10.846 ( -4.778 -1.853 -0.000) 5.125 10.883 ( -4.330 -5.517 -0.000) 7.013 11.657 ( 10.362 -1.775 0.000) 10.513 12.529 ( -5.350 1.596 -0.000) 5.583 12.534 ( -5.512 1.011 -0.000) 5.604 12.741 ( -7.963 -0.361 -0.000) 7.971 13.579 ( 15.974 -2.842 0.000) 16.224 13.590 ( 16.008 -4.377 0.000) 16.596 14.018 ( 0.621 0.500 0.000) 0.797 14.080 ( -0.085 1.735 0.000) 1.737 14.097 ( 0.748 -0.788 0.000) 1.086 14.371 ( 8.602 -5.450 0.000) 10.183 14.423 ( -7.576 4.352 -0.000) 8.737 15.108 ( -12.785 0.033 -0.000) 12.785 15.514 ( 9.270 3.546 0.000) 9.925 15.752 ( -3.952 11.896 0.000) 12.536 15.980 ( -2.300 1.788 -0.000) 2.913 16.135 ( -6.942 -12.817 -0.000) 14.576 16.565 ( -1.352 2.698 0.000) 3.018 16.589 ( -1.006 -0.368 -0.000) 1.071 16.682 ( 1.281 -2.433 -0.000) 2.750 16.951 ( 8.036 12.002 0.000) 14.444 17.231 ( 9.483 1.801 0.000) 9.653 17.286 ( 6.386 -1.705 0.000) 6.610 17.600 ( 9.841 -16.535 0.000) 19.242 17.878 ( 2.793 -1.006 0.000) 2.969 18.156 ( -6.212 -0.391 -0.000) 6.224 18.290 ( -4.077 0.025 -0.000) 4.077 18.294 ( -4.034 -0.738 -0.000) 4.101 18.661 ( -12.180 0.580 -0.000) 12.193 18.833 ( 1.355 5.598 0.000) 5.760 18.919 ( 0.499 2.050 0.000) 2.110 18.945 ( 1.518 -0.444 0.000) 1.581 19.501 ( 0.849 -2.056 -0.000) 2.224 19.611 ( 5.195 -1.188 0.000) 5.330 19.802 ( -6.982 2.357 -0.000) 7.369 19.850 ( -1.911 1.979 -0.000) 2.750 19.870 ( -2.157 -0.515 -0.000) 2.218 20.502 ( 4.723 0.448 0.000) 4.744 ======================= Grid point 85 (14/20) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 12.680 -2.411 0.000) 12.907 1.435 ( 13.483 -9.807 0.000) 16.672 1.748 ( -4.013 3.849 -0.000) 5.561 1.847 ( -0.145 2.958 0.000) 2.962 1.999 ( 2.362 -3.549 0.000) 4.263 2.056 ( 0.976 -2.792 -0.000) 2.957 2.070 ( -7.130 -0.557 -0.000) 7.152 2.155 ( -5.664 -1.486 -0.000) 5.856 2.234 ( -6.462 -0.800 -0.000) 6.511 2.254 ( -0.159 -2.326 -0.000) 2.332 2.413 ( -4.090 3.149 -0.000) 5.162 2.508 ( 4.487 1.717 0.000) 4.804 2.567 ( -1.985 2.736 -0.000) 3.380 2.648 ( 7.558 -0.594 0.000) 7.581 2.748 ( -0.480 -1.886 -0.000) 1.946 2.811 ( -0.719 5.236 0.000) 5.285 2.843 ( -4.339 -4.027 -0.000) 5.920 2.957 ( 1.276 1.590 0.000) 2.039 3.138 ( 0.583 -2.350 -0.000) 2.421 3.264 ( -2.649 -1.211 -0.000) 2.912 3.280 ( -3.869 -0.961 -0.000) 3.987 3.350 ( -2.318 -1.928 -0.000) 3.015 3.444 ( 1.883 -7.716 -0.000) 7.943 3.501 ( 2.081 2.487 0.000) 3.242 3.613 ( -8.263 5.501 -0.000) 9.927 3.825 ( 7.632 0.489 0.000) 7.647 3.916 ( 6.789 3.012 0.000) 7.427 3.985 ( -0.105 7.520 0.000) 7.521 4.004 ( -2.499 1.598 -0.000) 2.966 4.072 ( 2.709 5.237 0.000) 5.896 4.174 ( -0.614 -0.888 -0.000) 1.079 4.275 ( 2.334 -0.012 0.000) 2.334 4.321 ( 0.365 3.388 0.000) 3.408 4.393 ( 4.111 1.245 0.000) 4.296 4.486 ( 2.576 0.834 0.000) 2.708 4.595 ( 4.108 -0.766 0.000) 4.179 4.625 ( 3.156 -1.758 0.000) 3.612 4.754 ( 1.393 -2.586 -0.000) 2.937 4.809 ( 2.390 -3.594 0.000) 4.316 4.990 ( -5.828 -5.494 -0.000) 8.009 5.108 ( -8.850 1.371 -0.000) 8.955 5.127 ( -9.059 -2.893 -0.000) 9.510 5.340 ( -1.260 -4.743 -0.000) 4.908 5.485 ( -3.853 2.510 -0.000) 4.598 5.690 ( 6.409 3.842 0.000) 7.472 5.796 ( 3.732 1.223 0.000) 3.927 5.975 ( -3.829 -8.265 -0.000) 9.109 6.121 ( -11.092 -3.303 -0.000) 11.573 6.358 ( -5.230 -0.326 -0.000) 5.240 6.419 ( 1.334 0.774 0.000) 1.543 6.470 ( -4.528 -0.662 -0.000) 4.576 6.587 ( -1.738 -1.732 -0.000) 2.454 6.633 ( -6.739 -5.664 -0.000) 8.803 6.713 ( -3.571 -4.976 -0.000) 6.125 6.804 ( -3.702 -1.488 -0.000) 3.990 7.080 ( 6.712 10.864 0.000) 12.770 7.255 ( -0.342 3.613 0.000) 3.630 7.280 ( 1.479 0.121 0.000) 1.484 7.321 ( 1.892 4.788 0.000) 5.148 7.484 ( 2.809 0.432 0.000) 2.842 7.677 ( 2.858 -8.039 -0.000) 8.532 7.752 ( -1.795 -0.838 -0.000) 1.981 7.809 ( -3.975 0.813 -0.000) 4.057 7.887 ( -5.257 -0.853 -0.000) 5.326 8.093 ( -3.976 -3.351 -0.000) 5.200 8.142 ( -3.914 -4.081 -0.000) 5.654 8.344 ( 4.622 -0.532 0.000) 4.653 8.453 ( -2.683 2.676 -0.000) 3.789 8.487 ( -0.326 -2.635 -0.000) 2.655 8.543 ( 1.581 -5.246 -0.000) 5.479 8.706 ( -2.746 0.036 -0.000) 2.746 8.760 ( -5.580 2.683 -0.000) 6.192 8.848 ( 10.436 6.856 0.000) 12.487 9.063 ( -0.865 -3.107 -0.000) 3.225 9.105 ( 2.857 5.080 0.000) 5.828 9.285 ( 3.246 -1.610 0.000) 3.623 9.320 ( 2.457 0.518 0.000) 2.511 9.535 ( -11.019 -8.969 -0.000) 14.208 10.098 ( 9.325 7.483 0.000) 11.956 10.138 ( 8.011 4.368 0.000) 9.125 10.459 ( 1.292 5.929 0.000) 6.068 10.820 ( -4.429 -3.411 -0.000) 5.590 10.899 ( -3.857 -4.597 -0.000) 6.001 11.772 ( 5.245 0.548 0.000) 5.273 12.464 ( -2.316 0.304 -0.000) 2.335 12.472 ( -2.574 -0.044 -0.000) 2.574 12.669 ( -5.884 -3.000 -0.000) 6.605 13.785 ( 10.654 0.474 0.000) 10.664 13.834 ( 12.497 -2.787 0.000) 12.804 14.013 ( -0.568 2.854 0.000) 2.910 14.027 ( -1.094 2.715 0.000) 2.927 14.133 ( 2.253 -2.287 0.000) 3.211 14.260 ( -5.822 5.726 -0.000) 8.166 14.553 ( 5.029 -6.234 0.000) 8.009 14.934 ( -12.698 -1.570 -0.000) 12.795 15.569 ( 9.430 7.732 0.000) 12.194 15.615 ( 1.780 6.347 0.000) 6.591 15.928 ( -2.030 0.622 -0.000) 2.123 16.182 ( -8.603 -10.178 -0.000) 13.327 16.519 ( 0.185 2.293 0.000) 2.300 16.588 ( -0.156 -0.309 -0.000) 0.346 16.726 ( 0.316 -1.853 -0.000) 1.880 16.905 ( 9.000 11.109 0.000) 14.297 17.286 ( 4.937 3.247 0.000) 5.909 17.429 ( 7.205 -1.590 0.000) 7.378 17.824 ( -1.309 -4.501 -0.000) 4.687 17.967 ( 6.492 -5.436 0.000) 8.467 18.119 ( -2.534 -2.950 -0.000) 3.889 18.232 ( -4.580 -0.668 -0.000) 4.628 18.247 ( -6.825 -2.839 -0.000) 7.392 18.502 ( -10.536 -1.597 -0.000) 10.656 18.786 ( 4.254 6.283 0.000) 7.587 18.899 ( 1.736 2.810 0.000) 3.303 18.967 ( 1.997 0.971 0.000) 2.221 19.542 ( 0.474 -2.323 -0.000) 2.371 19.672 ( -1.717 -0.283 -0.000) 1.740 19.715 ( 0.185 -0.841 -0.000) 0.862 19.792 ( -1.855 2.621 -0.000) 3.211 19.853 ( -1.608 -0.919 -0.000) 1.852 20.543 ( 3.436 1.813 0.000) 3.885 ======================= Grid point 86 (15/20) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 17.307 -7.303 7.303) 20.155 1.297 ( 16.015 -7.598 7.598) 19.286 1.816 ( -2.973 4.462 -4.462) 6.976 1.819 ( 2.070 3.491 -3.491) 5.354 2.003 ( -3.544 1.712 -1.712) 4.292 2.004 ( 5.781 -1.870 1.870) 6.357 2.067 ( -6.074 -0.358 0.358) 6.095 2.150 ( -5.486 -2.563 2.563) 6.575 2.235 ( -11.790 1.283 -1.283) 11.929 2.244 ( -1.004 -2.504 2.504) 3.680 2.457 ( -0.298 1.193 -1.193) 1.713 2.498 ( -4.077 -0.501 0.501) 4.138 2.598 ( 0.179 3.899 -3.899) 5.517 2.623 ( 8.345 -0.434 0.434) 8.368 2.755 ( -0.921 -3.530 3.530) 5.076 2.766 ( -2.693 -4.002 4.002) 6.268 2.881 ( 0.178 6.032 -6.032) 8.532 2.953 ( -0.103 3.034 -3.034) 4.292 3.140 ( 2.058 -5.309 5.309) 7.785 3.254 ( -4.154 -1.126 1.126) 4.449 3.282 ( -3.379 -1.632 1.632) 4.092 3.331 ( -5.143 -2.928 2.928) 6.604 3.367 ( 0.202 -4.101 4.101) 5.804 3.533 ( 1.688 1.802 -1.802) 3.057 3.725 ( -6.446 6.399 -6.399) 11.111 3.759 ( 7.979 2.794 -2.794) 8.904 3.960 ( 6.293 1.965 -1.965) 6.880 3.965 ( 1.874 2.404 -2.404) 3.882 4.045 ( 1.295 3.871 -3.871) 5.626 4.103 ( 0.698 4.318 -4.318) 6.146 4.211 ( 1.864 1.254 -1.254) 2.573 4.230 ( 0.299 -2.219 2.219) 3.153 4.377 ( 1.888 1.185 -1.185) 2.525 4.436 ( 6.190 -1.256 1.256) 6.440 4.527 ( 2.469 1.406 -1.406) 3.170 4.529 ( 3.350 -3.910 3.910) 6.465 4.610 ( 2.518 0.440 -0.440) 2.594 4.714 ( 5.616 -1.509 1.509) 6.008 4.757 ( -0.747 2.329 -2.329) 3.377 4.958 ( -5.298 -6.308 6.308) 10.375 5.105 ( -10.686 0.363 -0.363) 10.698 5.139 ( -9.181 -0.430 0.430) 9.201 5.297 ( -2.928 -3.815 3.815) 6.139 5.501 ( -5.987 3.039 -3.039) 7.370 5.750 ( 8.476 -0.315 0.315) 8.488 5.817 ( 4.033 -0.091 0.091) 4.035 5.893 ( -2.436 -5.389 5.389) 8.001 6.098 ( -17.325 -3.546 3.546) 18.036 6.386 ( 0.198 1.669 -1.669) 2.368 6.393 ( -3.289 1.271 -1.271) 3.748 6.468 ( -4.524 0.857 -0.857) 4.683 6.564 ( -3.019 -1.505 1.505) 3.694 6.621 ( -7.015 -3.451 3.451) 8.546 6.651 ( -5.037 -3.485 3.485) 7.047 6.800 ( -3.144 -2.871 2.871) 5.135 7.174 ( 4.453 6.189 -6.189) 9.820 7.246 ( 2.069 3.308 -3.308) 5.116 7.296 ( 0.640 2.866 -2.866) 4.103 7.376 ( 1.115 4.464 -4.464) 6.411 7.423 ( 2.535 3.116 -3.116) 5.083 7.650 ( 1.050 -6.781 6.781) 9.647 7.747 ( -3.815 0.436 -0.436) 3.865 7.811 ( -1.866 0.494 -0.494) 1.992 7.901 ( -6.908 -3.254 3.254) 8.300 8.064 ( -2.028 -4.703 4.703) 6.953 8.101 ( -2.663 -2.718 2.718) 4.677 8.356 ( 2.675 1.441 -1.441) 3.363 8.407 ( 0.985 -1.425 1.425) 2.243 8.501 ( -0.303 -6.019 6.019) 8.518 8.534 ( -1.691 1.640 -1.640) 2.871 8.684 ( -2.281 -1.194 1.194) 2.838 8.773 ( -2.580 6.573 -6.573) 9.647 8.990 ( 10.642 1.789 -1.789) 10.939 9.010 ( -1.252 -3.056 3.056) 4.500 9.147 ( -0.433 0.762 -0.762) 1.162 9.254 ( 2.634 0.239 -0.239) 2.655 9.312 ( 3.510 -1.795 1.795) 4.332 9.459 ( -9.057 -1.100 1.100) 9.190 10.149 ( 10.515 2.817 -2.817) 11.244 10.171 ( 9.611 4.557 -4.557) 11.572 10.543 ( 0.619 1.891 -1.891) 2.746 10.744 ( -6.569 0.749 -0.749) 6.653 10.883 ( -3.642 -5.227 5.227) 8.241 11.778 ( 6.710 -0.317 0.317) 6.725 12.447 ( -3.819 1.411 -1.411) 4.309 12.498 ( -2.444 -1.464 1.464) 3.204 12.636 ( -7.442 -0.426 0.426) 7.466 13.791 ( 13.981 -0.976 0.976) 14.049 13.814 ( 14.056 -2.247 2.247) 14.411 14.022 ( 0.570 0.562 -0.562) 0.978 14.071 ( -0.315 2.168 -2.168) 3.083 14.106 ( 1.172 -0.194 0.194) 1.204 14.302 ( -6.417 3.868 -3.868) 8.432 14.507 ( 6.390 -5.195 5.195) 9.737 14.925 ( -14.322 0.132 -0.132) 14.323 15.624 ( 11.580 4.828 -4.828) 13.443 15.689 ( -0.355 4.169 -4.169) 5.907 15.871 ( -3.544 4.995 -4.995) 7.903 16.134 ( -8.072 -9.439 9.439) 15.600 16.553 ( -0.280 0.733 -0.733) 1.074 16.580 ( -0.218 -0.038 0.038) 0.224 16.709 ( 0.612 -1.854 1.854) 2.693 17.033 ( 8.980 6.686 -6.686) 13.040 17.169 ( 8.375 9.524 -9.524) 15.861 17.565 ( 6.916 -11.053 11.053) 17.093 17.745 ( 5.252 -5.524 5.524) 9.414 17.919 ( 2.848 -0.847 0.847) 3.090 18.095 ( -3.618 -1.558 1.558) 4.236 18.196 ( -7.554 1.698 -1.698) 7.926 18.263 ( -4.173 -3.009 3.009) 5.960 18.490 ( -13.200 -0.246 0.246) 13.205 18.843 ( 3.770 3.554 -3.554) 6.283 18.910 ( 1.968 3.245 -3.245) 4.994 18.964 ( 2.431 1.071 -1.071) 2.864 19.526 ( 0.544 -2.214 2.214) 3.177 19.668 ( 0.147 0.272 -0.272) 0.412 19.713 ( -2.669 -0.413 0.413) 2.732 19.824 ( -2.244 0.694 -0.694) 2.450 19.832 ( -1.969 0.352 -0.352) 2.031 20.557 ( 4.221 1.114 -1.114) 4.505 ======================= Grid point 92 (16/20) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 5.743 5.743 11.541) 14.112 1.602 ( 3.883 3.883 2.319) 5.962 1.677 ( -2.388 -2.388 -2.100) 3.977 1.810 ( 2.247 2.247 -5.829) 6.639 1.866 ( -4.017 -4.017 -8.648) 10.347 2.030 ( -1.374 -1.374 0.240) 1.958 2.084 ( -1.621 -1.621 3.430) 4.126 2.100 ( -3.661 -3.661 2.128) 5.598 2.150 ( -4.545 -4.545 -0.007) 6.428 2.325 ( -1.334 -1.334 7.010) 7.259 2.396 ( 0.141 0.141 2.890) 2.897 2.492 ( -3.924 -3.924 -3.014) 6.316 2.562 ( 3.673 3.673 -3.046) 6.022 2.715 ( 2.068 2.068 0.821) 3.038 2.777 ( -3.083 -3.083 -0.109) 4.362 2.792 ( 0.187 0.187 0.956) 0.992 2.803 ( 2.465 2.465 -1.277) 3.713 2.930 ( 1.948 1.948 -4.503) 5.279 3.209 ( -0.790 -0.790 7.813) 7.892 3.226 ( -3.818 -3.818 1.670) 5.651 3.263 ( -2.623 -2.623 2.599) 4.529 3.325 ( -3.106 -3.106 2.882) 5.253 3.414 ( -7.181 -7.181 -1.285) 10.237 3.517 ( 0.504 0.504 -0.767) 1.048 3.610 ( 8.857 8.857 2.619) 12.797 3.801 ( 1.775 1.775 -12.383) 12.635 3.977 ( 4.839 4.839 -2.238) 7.200 3.999 ( 4.007 4.007 -2.506) 6.196 4.013 ( 5.741 5.741 -3.115) 8.696 4.061 ( 2.841 2.841 -6.980) 8.054 4.204 ( 2.681 2.681 4.899) 6.195 4.290 ( -0.246 -0.246 -2.070) 2.099 4.359 ( 0.956 0.956 -0.435) 1.420 4.468 ( 6.085 6.085 3.955) 9.471 4.538 ( 0.602 0.602 3.005) 3.123 4.622 ( 0.085 0.085 -6.203) 6.204 4.623 ( 0.142 0.142 1.353) 1.368 4.722 ( -2.150 -2.150 -2.481) 3.925 4.801 ( 0.481 0.481 -0.868) 1.103 4.934 ( -4.274 -4.274 1.871) 6.327 5.030 ( -4.732 -4.732 1.744) 6.915 5.037 ( -6.720 -6.720 2.982) 9.960 5.338 ( -3.370 -3.370 5.274) 7.108 5.420 ( -4.356 -4.356 -0.321) 6.169 5.816 ( 3.970 3.970 5.849) 8.107 5.840 ( 3.572 3.572 -1.421) 5.248 5.932 ( -3.957 -3.957 -0.546) 5.623 5.999 ( -11.100 -11.100 5.590) 16.663 6.341 ( 0.032 0.032 1.597) 1.598 6.404 ( -2.090 -2.090 -2.096) 3.623 6.410 ( -0.203 -0.203 -2.117) 2.136 6.574 ( -5.787 -5.787 4.833) 9.505 6.577 ( -2.677 -2.677 3.253) 4.992 6.644 ( -5.014 -5.014 -0.463) 7.106 6.808 ( -1.614 -1.614 3.280) 3.996 7.154 ( 7.321 7.321 -3.455) 10.914 7.239 ( 2.583 2.583 -3.372) 4.972 7.269 ( 2.135 2.135 -4.875) 5.734 7.350 ( 4.495 4.495 -0.961) 6.430 7.433 ( 1.099 1.099 -7.916) 8.067 7.679 ( -4.079 -4.079 -0.113) 5.770 7.765 ( -3.718 -3.718 7.081) 8.819 7.768 ( -1.843 -1.843 4.323) 5.049 7.851 ( -5.249 -5.249 1.841) 7.648 8.074 ( -2.867 -2.867 3.179) 5.152 8.099 ( -4.306 -4.306 1.641) 6.307 8.409 ( 1.675 1.675 0.950) 2.553 8.421 ( 0.949 0.949 -0.621) 1.479 8.488 ( 1.675 1.675 -1.074) 2.600 8.603 ( -0.734 -0.734 4.399) 4.520 8.645 ( -1.998 -1.998 -1.657) 3.276 8.685 ( -3.793 -3.793 -0.630) 5.401 9.012 ( 2.852 2.852 8.694) 9.584 9.075 ( 4.692 4.692 -2.344) 7.038 9.124 ( 0.202 0.202 -1.298) 1.329 9.288 ( 1.234 1.234 -2.249) 2.847 9.370 ( -7.145 -7.145 -3.706) 10.762 9.374 ( 2.307 2.307 0.884) 3.380 10.196 ( 8.323 8.323 -3.344) 12.237 10.212 ( 7.121 7.121 -4.491) 11.027 10.531 ( 2.944 2.944 5.257) 6.706 10.694 ( -5.183 -5.183 -6.244) 9.629 10.896 ( -4.156 -4.156 5.183) 7.837 11.826 ( 2.452 2.452 -0.076) 3.468 12.410 ( -1.093 -1.093 -1.707) 2.303 12.497 ( -0.685 -0.685 4.357) 4.464 12.583 ( -4.626 -4.626 -1.609) 6.737 13.910 ( 5.653 5.653 1.807) 8.197 13.986 ( 1.029 1.029 -1.523) 2.107 13.992 ( 6.017 6.017 0.881) 8.554 14.022 ( 0.476 0.476 -0.641) 0.930 14.148 ( 0.283 0.283 -1.738) 1.783 14.188 ( 0.233 0.233 -3.504) 3.519 14.628 ( -0.686 -0.686 6.548) 6.619 14.784 ( -7.495 -7.495 -1.665) 10.729 15.653 ( 5.337 5.337 1.165) 7.637 15.676 ( 8.803 8.803 -4.809) 13.346 15.809 ( -1.819 -1.819 -9.827) 10.158 16.142 ( -8.797 -8.797 8.535) 15.087 16.542 ( 1.090 1.090 1.667) 2.270 16.581 ( -0.538 -0.538 -0.962) 1.226 16.729 ( -1.123 -1.123 1.354) 2.087 17.032 ( 11.124 11.124 -1.470) 15.801 17.181 ( 5.283 5.283 -15.492) 17.199 17.695 ( 2.055 2.055 18.694) 18.919 17.807 ( -2.198 -2.198 1.375) 3.399 18.017 ( -0.397 -0.397 -1.001) 1.148 18.062 ( -5.724 -5.724 -7.119) 10.780 18.096 ( -2.243 -2.243 1.289) 3.424 18.264 ( -3.195 -3.195 7.748) 8.970 18.379 ( -7.152 -7.152 -0.532) 10.129 18.844 ( 5.468 5.468 -1.354) 7.851 18.898 ( 2.832 2.832 -4.767) 6.226 18.975 ( 2.370 2.370 -2.330) 4.083 19.560 ( -0.880 -0.880 2.751) 3.019 19.618 ( -2.922 -2.922 -0.826) 4.214 19.750 ( 0.770 0.770 1.539) 1.885 19.779 ( 0.100 0.100 0.402) 0.426 19.820 ( -1.481 -1.481 -1.511) 2.582 20.578 ( 2.806 2.806 -1.267) 4.165 ======================= Grid point 137 (17/20) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 20.135 0.000 0.000) 20.135 1.181 ( 20.135 0.000 0.000) 20.135 1.905 ( -0.505 -0.000 -0.000) 0.505 1.905 ( -0.505 -0.000 -0.000) 0.505 1.938 ( 12.711 0.000 0.000) 12.711 1.965 ( -2.311 -0.000 -0.000) 2.311 2.099 ( -5.629 -0.000 -0.000) 5.629 2.099 ( -5.629 -0.000 -0.000) 5.629 2.230 ( -6.319 -0.000 -0.000) 6.319 2.269 ( -17.720 -0.000 -0.000) 17.720 2.469 ( -4.659 -0.000 -0.000) 4.659 2.469 ( -4.659 -0.000 -0.000) 4.659 2.627 ( 14.127 0.000 0.000) 14.127 2.672 ( 0.226 0.000 0.000) 0.226 2.700 ( -1.829 -0.000 -0.000) 1.829 2.700 ( -1.829 -0.000 -0.000) 1.829 3.003 ( 0.778 0.000 0.000) 0.778 3.003 ( 0.778 0.000 0.000) 0.778 3.028 ( 0.699 0.000 0.000) 0.699 3.259 ( -6.513 -0.000 -0.000) 6.513 3.265 ( -4.090 -0.000 -0.000) 4.090 3.265 ( -4.090 -0.000 -0.000) 4.090 3.289 ( -0.673 -0.000 -0.000) 0.673 3.559 ( 0.062 0.000 0.000) 0.062 3.801 ( 13.472 0.000 0.000) 13.472 3.866 ( -4.989 -0.000 -0.000) 4.989 3.991 ( 0.792 0.000 0.000) 0.792 3.991 ( 0.792 0.000 0.000) 0.792 4.024 ( 7.107 0.000 0.000) 7.107 4.191 ( 2.090 0.000 0.000) 2.090 4.222 ( 1.516 0.000 0.000) 1.516 4.222 ( 1.516 0.000 0.000) 1.516 4.413 ( 3.088 0.000 0.000) 3.088 4.413 ( 3.088 0.000 0.000) 3.088 4.460 ( 6.881 0.000 0.000) 6.881 4.535 ( 3.263 0.000 0.000) 3.263 4.686 ( -3.801 -0.000 -0.000) 3.801 4.696 ( 3.998 0.000 0.000) 3.998 4.696 ( 3.998 0.000 0.000) 3.998 4.860 ( -4.074 -0.000 -0.000) 4.074 5.130 ( -8.389 -0.000 -0.000) 8.389 5.130 ( -8.389 -0.000 -0.000) 8.389 5.233 ( -8.380 -0.000 -0.000) 8.380 5.559 ( -14.781 -0.000 -0.000) 14.781 5.773 ( 9.682 0.000 0.000) 9.682 5.805 ( 5.499 0.000 0.000) 5.499 5.805 ( 5.499 0.000 0.000) 5.499 6.049 ( -21.491 -0.000 -0.000) 21.491 6.429 ( 0.118 0.000 0.000) 0.118 6.429 ( 0.118 0.000 0.000) 0.118 6.479 ( -5.062 -0.000 -0.000) 5.062 6.550 ( -3.988 -0.000 -0.000) 3.988 6.559 ( -9.876 -0.000 -0.000) 9.876 6.559 ( -9.876 -0.000 -0.000) 9.876 6.768 ( -0.117 -0.000 -0.000) 0.117 7.291 ( 1.828 0.000 0.000) 1.828 7.291 ( 1.828 0.000 0.000) 1.828 7.302 ( 1.542 0.000 0.000) 1.542 7.464 ( 0.055 0.000 0.000) 0.055 7.464 ( 0.055 0.000 0.000) 0.055 7.536 ( -3.314 -0.000 -0.000) 3.314 7.745 ( 2.406 0.000 0.000) 2.406 7.848 ( -5.909 -0.000 -0.000) 5.909 7.848 ( -5.909 -0.000 -0.000) 5.909 7.985 ( 0.927 0.000 0.000) 0.927 8.050 ( -2.306 -0.000 -0.000) 2.306 8.390 ( 0.865 0.000 0.000) 0.865 8.390 ( 0.865 0.000 0.000) 0.865 8.404 ( -1.209 -0.000 -0.000) 1.209 8.536 ( -1.923 -0.000 -0.000) 1.923 8.676 ( -0.229 -0.000 -0.000) 0.229 8.958 ( -4.031 -0.000 -0.000) 4.031 8.958 ( -4.031 -0.000 -0.000) 4.031 8.997 ( 17.408 0.000 0.000) 17.408 9.128 ( -8.498 -0.000 -0.000) 8.498 9.262 ( 4.286 0.000 0.000) 4.286 9.262 ( 4.286 0.000 0.000) 4.286 9.442 ( -4.181 -0.000 -0.000) 4.181 10.186 ( 11.950 0.000 0.000) 11.950 10.238 ( 10.542 0.000 0.000) 10.542 10.623 ( 0.382 0.000 0.000) 0.382 10.757 ( -5.893 -0.000 -0.000) 5.893 10.757 ( -5.893 -0.000 -0.000) 5.893 11.775 ( 8.229 0.000 0.000) 8.229 12.474 ( -4.042 -0.000 -0.000) 4.042 12.474 ( -4.042 -0.000 -0.000) 4.042 12.621 ( -8.807 -0.000 -0.000) 8.807 13.782 ( 16.055 0.000 0.000) 16.055 13.782 ( 16.055 0.000 0.000) 16.055 14.032 ( 0.684 0.000 0.000) 0.684 14.102 ( 1.119 0.000 0.000) 1.119 14.102 ( 1.119 0.000 0.000) 1.119 14.359 ( -6.381 -0.000 -0.000) 6.381 14.434 ( 6.453 0.000 0.000) 6.453 14.927 ( -14.301 -0.000 -0.000) 14.301 15.689 ( 12.821 0.000 0.000) 12.821 15.805 ( -4.462 -0.000 -0.000) 4.462 15.939 ( -5.399 -0.000 -0.000) 5.399 15.939 ( -5.399 -0.000 -0.000) 5.399 16.582 ( 0.369 0.000 0.000) 0.369 16.582 ( 0.369 0.000 0.000) 0.369 16.668 ( 0.033 0.000 0.000) 0.033 17.182 ( 10.950 0.000 0.000) 10.950 17.354 ( 6.407 0.000 0.000) 6.407 17.354 ( 6.407 0.000 0.000) 6.407 17.619 ( 11.423 0.000 0.000) 11.423 17.908 ( 2.604 0.000 0.000) 2.604 18.073 ( -5.047 -0.000 -0.000) 5.047 18.220 ( -6.173 -0.000 -0.000) 6.173 18.220 ( -6.173 -0.000 -0.000) 6.173 18.485 ( -14.612 -0.000 -0.000) 14.612 18.913 ( 3.360 0.000 0.000) 3.360 18.955 ( 2.275 0.000 0.000) 2.275 18.955 ( 2.275 0.000 0.000) 2.275 19.495 ( 0.402 0.000 0.000) 0.402 19.666 ( 3.651 0.000 0.000) 3.651 19.717 ( -7.266 -0.000 -0.000) 7.266 19.834 ( -2.485 -0.000 -0.000) 2.485 19.834 ( -2.485 -0.000 -0.000) 2.485 20.574 ( 4.950 0.000 0.000) 4.950 ======================= Grid point 144 (18/20) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 13.238 1.174 0.000) 13.290 1.492 ( 14.962 -9.916 0.000) 17.949 1.788 ( -7.113 9.493 -0.000) 11.862 1.889 ( 1.193 1.870 0.000) 2.218 1.931 ( -6.109 0.999 -0.000) 6.190 2.002 ( -2.339 -1.545 -0.000) 2.804 2.021 ( -1.741 -0.953 -0.000) 1.985 2.053 ( -4.737 -1.585 -0.000) 4.995 2.110 ( -6.027 -1.611 -0.000) 6.238 2.232 ( 2.304 -3.970 0.000) 4.590 2.383 ( -5.874 1.359 -0.000) 6.029 2.440 ( -6.279 -5.751 -0.000) 8.515 2.635 ( 0.666 3.235 0.000) 3.303 2.679 ( -2.491 -1.454 -0.000) 2.884 2.702 ( -3.339 -3.740 -0.000) 5.014 2.808 ( 11.577 0.884 0.000) 11.610 2.932 ( 1.120 7.650 0.000) 7.731 3.001 ( 1.416 1.747 0.000) 2.249 3.101 ( 0.742 -4.376 -0.000) 4.438 3.183 ( -4.646 -0.967 -0.000) 4.746 3.215 ( -3.770 -1.192 -0.000) 3.954 3.251 ( -4.416 -4.585 -0.000) 6.365 3.307 ( -5.927 -7.417 -0.000) 9.495 3.536 ( -0.882 0.960 -0.000) 1.303 3.766 ( 7.972 14.056 0.000) 16.160 3.946 ( 9.094 1.685 0.000) 9.248 4.015 ( 5.916 1.658 0.000) 6.144 4.054 ( 4.593 0.038 0.000) 4.594 4.110 ( 5.034 5.395 0.000) 7.379 4.162 ( 0.998 4.200 0.000) 4.317 4.209 ( 3.064 4.334 0.000) 5.307 4.279 ( 3.249 -3.228 0.000) 4.580 4.406 ( 0.081 4.484 0.000) 4.485 4.482 ( 1.083 -2.355 -0.000) 2.592 4.533 ( 7.462 5.233 0.000) 9.114 4.568 ( -0.647 -5.482 -0.000) 5.520 4.652 ( -0.108 -2.852 -0.000) 2.854 4.728 ( -0.852 1.623 0.000) 1.833 4.785 ( 2.953 -4.916 0.000) 5.734 4.850 ( -2.758 -5.194 -0.000) 5.881 4.969 ( -11.039 1.486 -0.000) 11.138 4.991 ( -10.763 -0.062 -0.000) 10.763 5.205 ( -4.645 -8.138 -0.000) 9.371 5.376 ( -12.721 -1.965 -0.000) 12.872 5.834 ( -14.091 -5.850 -0.000) 15.258 5.854 ( 5.927 3.638 0.000) 6.954 5.888 ( 6.000 1.761 0.000) 6.253 5.906 ( 3.984 -1.793 0.000) 4.369 6.357 ( -2.255 3.498 -0.000) 4.161 6.413 ( -2.426 0.835 -0.000) 2.566 6.430 ( -0.929 -0.446 -0.000) 1.031 6.463 ( -7.247 -3.630 -0.000) 8.105 6.494 ( -6.252 -4.958 -0.000) 7.979 6.552 ( -5.415 -6.935 -0.000) 8.798 6.792 ( 2.282 0.411 0.000) 2.318 7.266 ( 4.210 5.868 0.000) 7.222 7.300 ( 1.227 2.633 0.000) 2.906 7.322 ( 1.453 1.190 0.000) 1.878 7.406 ( 1.122 4.052 0.000) 4.204 7.483 ( 0.306 -2.688 -0.000) 2.705 7.579 ( -1.480 -8.351 -0.000) 8.481 7.675 ( -8.607 0.940 -0.000) 8.659 7.725 ( -9.674 0.724 -0.000) 9.701 7.786 ( -6.698 -5.200 -0.000) 8.479 8.016 ( -0.742 -2.890 -0.000) 2.984 8.038 ( -2.932 -2.542 -0.000) 3.880 8.421 ( 3.011 -0.436 0.000) 3.043 8.429 ( 5.378 1.899 0.000) 5.703 8.497 ( 5.225 -3.147 0.000) 6.099 8.530 ( 1.918 -0.701 0.000) 2.042 8.663 ( -1.693 -0.008 -0.000) 1.693 8.777 ( -6.499 9.870 -0.000) 11.817 8.909 ( -4.320 -2.083 -0.000) 4.796 9.081 ( -8.160 -8.347 -0.000) 11.673 9.182 ( 12.541 5.775 0.000) 13.807 9.323 ( 3.333 -1.079 0.000) 3.503 9.327 ( 3.134 -0.618 0.000) 3.194 9.401 ( -0.634 2.141 0.000) 2.233 10.312 ( 10.054 4.910 0.000) 11.189 10.325 ( 8.656 5.327 0.000) 10.164 10.561 ( 1.173 5.825 0.000) 5.942 10.704 ( -5.192 -3.187 -0.000) 6.092 10.757 ( -5.110 -6.873 -0.000) 8.564 11.854 ( 4.498 1.281 0.000) 4.677 12.433 ( -2.114 -0.273 -0.000) 2.131 12.435 ( -2.126 -0.518 -0.000) 2.188 12.535 ( -6.829 -3.353 -0.000) 7.608 13.950 ( 9.470 2.057 0.000) 9.690 13.970 ( 9.633 -1.163 0.000) 9.703 14.034 ( 0.501 0.667 0.000) 0.834 14.093 ( 2.971 5.729 0.000) 6.454 14.143 ( 4.004 -1.582 0.000) 4.305 14.262 ( -3.691 4.131 -0.000) 5.539 14.537 ( 3.595 -4.602 0.000) 5.840 14.748 ( -12.310 -0.818 -0.000) 12.337 15.705 ( 0.235 5.638 0.000) 5.643 15.822 ( 12.261 6.131 0.000) 13.709 15.870 ( -5.321 -1.708 -0.000) 5.589 15.939 ( -7.986 -8.912 -0.000) 11.966 16.563 ( 1.190 3.052 0.000) 3.276 16.592 ( 0.878 0.207 0.000) 0.902 16.688 ( -1.289 -2.914 -0.000) 3.186 17.206 ( 11.312 12.909 0.000) 17.164 17.414 ( 6.372 3.799 0.000) 7.418 17.500 ( 6.843 -3.253 0.000) 7.577 17.765 ( 1.181 -3.596 -0.000) 3.785 17.966 ( 4.318 -4.671 0.000) 6.361 18.047 ( -1.705 -2.723 -0.000) 3.213 18.128 ( -8.283 0.541 -0.000) 8.300 18.142 ( -6.315 -1.536 -0.000) 6.499 18.309 ( -12.926 -3.615 -0.000) 13.422 18.924 ( 4.815 4.722 0.000) 6.744 18.972 ( 3.064 2.600 0.000) 4.019 19.000 ( 2.318 -0.145 0.000) 2.322 19.515 ( 0.242 -2.264 -0.000) 2.277 19.609 ( -6.278 -0.013 -0.000) 6.278 19.729 ( 2.866 -1.112 0.000) 3.074 19.791 ( -2.260 1.326 -0.000) 2.620 19.810 ( -2.283 -1.329 -0.000) 2.641 20.621 ( 3.821 1.925 0.000) 4.279 ======================= Grid point 152 (19/20) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 0.173 0.173 -0.173) 0.299 1.615 ( -2.397 -2.397 -6.001) 6.892 1.615 ( 3.201 3.201 5.196) 6.892 1.886 ( 2.920 2.920 -4.114) 5.830 1.886 ( 3.716 3.716 -2.522) 5.830 1.980 ( -1.968 -1.968 1.968) 3.410 2.021 ( -2.018 -2.018 0.898) 2.992 2.021 ( -1.271 -1.271 2.392) 2.992 2.076 ( -1.283 -1.283 1.283) 2.223 2.281 ( -2.266 -2.266 2.266) 3.925 2.354 ( -4.815 -4.815 2.152) 7.142 2.354 ( -3.039 -3.039 5.703) 7.142 2.625 ( 1.279 1.279 -1.279) 2.216 2.675 ( -2.459 -2.459 1.694) 3.868 2.675 ( -1.949 -1.949 2.714) 3.868 2.909 ( 2.871 2.871 -6.788) 7.909 2.909 ( 5.482 5.482 -1.565) 7.909 2.992 ( 2.340 2.340 -2.340) 4.053 3.147 ( -1.715 -1.715 1.715) 2.970 3.176 ( -4.634 -4.634 0.077) 6.554 3.176 ( -1.596 -1.596 6.153) 6.554 3.225 ( -5.380 -5.380 3.255) 8.275 3.225 ( -3.963 -3.963 6.088) 8.275 3.534 ( 0.757 0.757 -0.757) 1.311 3.901 ( 5.745 5.745 -14.252) 16.405 3.901 ( 11.416 11.416 -2.909) 16.405 4.084 ( 3.051 3.051 -3.051) 5.284 4.131 ( 2.339 2.339 -3.657) 4.931 4.131 ( 3.218 3.218 -1.899) 4.931 4.132 ( 4.982 4.982 -4.982) 8.629 4.298 ( 0.588 0.588 -3.897) 3.985 4.298 ( 2.794 2.794 0.515) 3.985 4.342 ( -0.973 -0.973 0.973) 1.686 4.531 ( -1.215 -1.215 1.215) 2.104 4.575 ( -5.443 -5.443 0.074) 7.698 4.575 ( -1.864 -1.864 7.232) 7.698 4.674 ( 0.779 0.779 -9.934) 9.995 4.674 ( 6.883 6.883 2.273) 9.995 4.821 ( 0.390 0.390 -0.390) 0.676 4.836 ( -2.885 -2.885 2.885) 4.998 4.891 ( -4.715 -4.715 3.287) 7.434 4.891 ( -3.763 -3.763 5.191) 7.434 5.230 ( -8.602 -8.602 1.694) 12.282 5.230 ( -3.997 -3.997 10.904) 12.282 5.725 ( -8.376 -8.376 8.376) 14.507 5.924 ( 2.174 2.174 -3.880) 4.950 5.924 ( 3.311 3.311 -1.605) 4.950 5.933 ( 2.927 2.927 -2.927) 5.070 6.329 ( -0.522 -0.522 0.522) 0.904 6.399 ( -0.518 -0.518 -1.473) 1.645 6.399 ( 0.809 0.809 1.182) 1.645 6.441 ( -4.996 -4.996 3.298) 7.797 6.441 ( -3.864 -3.864 5.562) 7.797 6.528 ( -4.214 -4.214 4.214) 7.299 6.813 ( 1.197 1.197 -1.197) 2.073 7.296 ( 3.556 3.556 -3.556) 6.160 7.313 ( 1.399 1.399 -3.093) 3.672 7.313 ( 2.528 2.528 -0.835) 3.672 7.440 ( -0.208 -0.208 -3.156) 3.169 7.440 ( 2.034 2.034 1.329) 3.169 7.585 ( -2.232 -2.232 2.232) 3.866 7.610 ( -7.068 -7.068 7.068) 12.241 7.691 ( -6.309 -6.309 2.620) 9.299 7.691 ( -3.850 -3.850 7.538) 9.299 8.019 ( -1.444 -1.444 0.880) 2.224 8.019 ( -1.068 -1.068 1.632) 2.224 8.455 ( 1.893 1.893 -3.438) 4.357 8.455 ( 2.923 2.923 -1.378) 4.357 8.595 ( -0.956 -0.956 -0.751) 1.547 8.595 ( 0.182 0.182 1.526) 1.547 8.619 ( -0.274 -0.274 0.274) 0.475 8.636 ( 5.441 5.441 -5.441) 9.424 8.963 ( -8.823 -8.823 1.458) 12.562 8.963 ( -3.913 -3.913 11.277) 12.562 9.278 ( 6.339 6.339 -6.339) 10.979 9.338 ( 1.768 1.768 -2.380) 3.451 9.338 ( 2.176 2.176 -1.564) 3.451 9.416 ( 0.959 0.959 -0.959) 1.660 10.385 ( 5.311 5.311 -5.702) 9.429 10.385 ( 5.571 5.571 -5.180) 9.429 10.600 ( -1.343 -1.343 -3.530) 4.008 10.600 ( 1.906 1.906 2.967) 4.008 10.753 ( -6.053 -6.053 6.053) 10.485 11.885 ( 1.739 1.739 -1.739) 3.012 12.397 ( 0.154 0.154 -0.154) 0.266 12.464 ( -3.798 -3.798 0.479) 5.392 12.464 ( -1.585 -1.585 4.904) 5.392 14.020 ( 1.202 1.202 -2.137) 2.731 14.020 ( 1.825 1.825 -0.890) 2.731 14.035 ( 0.499 0.499 -0.499) 0.865 14.143 ( 4.758 4.758 -4.758) 8.242 14.200 ( 0.707 0.707 -5.177) 5.273 14.200 ( 3.687 3.687 0.783) 5.273 14.612 ( -5.121 -5.121 -1.755) 7.452 14.612 ( -0.537 -0.537 7.413) 7.452 15.747 ( -1.854 -1.854 -4.375) 5.100 15.747 ( 2.299 2.299 3.930) 5.100 15.912 ( 7.526 7.526 -7.526) 13.035 15.920 ( -7.734 -7.734 7.734) 13.397 16.583 ( 0.699 0.699 -2.097) 2.319 16.583 ( 1.631 1.631 -0.233) 2.319 16.683 ( -2.277 -2.277 2.277) 3.944 17.335 ( 6.223 6.223 -13.501) 16.116 17.335 ( 11.075 11.075 -3.797) 16.116 17.661 ( -4.806 -4.806 4.806) 8.324 17.770 ( -0.693 -0.693 0.693) 1.200 17.998 ( -0.686 -0.686 -2.010) 2.232 17.998 ( 1.111 1.111 1.585) 2.232 18.045 ( -1.706 -1.706 1.706) 2.955 18.171 ( -7.960 -7.960 1.518) 11.360 18.171 ( -3.666 -3.666 10.108) 11.360 18.972 ( 2.509 2.509 -4.508) 5.736 18.972 ( 3.841 3.841 -1.842) 5.736 19.023 ( 1.101 1.101 -1.101) 1.907 19.539 ( -2.719 -2.719 -0.415) 3.868 19.539 ( -0.629 -0.629 3.764) 3.868 19.766 ( -0.929 -0.929 -1.133) 1.735 19.766 ( 0.445 0.445 1.617) 1.735 19.785 ( -0.906 -0.906 0.906) 1.570 20.647 ( 2.113 2.113 -2.113) 3.660 ======================= Grid point 208 (20/20) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 7.530 0.000 0.000) 7.530 1.573 ( 7.530 0.000 0.000) 7.530 1.699 ( -11.265 -0.000 -0.000) 11.265 1.925 ( 1.182 0.000 0.000) 1.182 1.925 ( 1.182 0.000 0.000) 1.182 1.953 ( -2.829 -0.000 -0.000) 2.829 2.026 ( 1.791 0.000 0.000) 1.791 2.026 ( 1.791 0.000 0.000) 1.791 2.057 ( -1.047 -0.000 -0.000) 1.047 2.225 ( 1.637 0.000 0.000) 1.637 2.296 ( -7.296 -0.000 -0.000) 7.296 2.296 ( -7.296 -0.000 -0.000) 7.296 2.644 ( -1.331 -0.000 -0.000) 1.331 2.644 ( -1.331 -0.000 -0.000) 1.331 2.646 ( -1.431 -0.000 -0.000) 1.431 2.949 ( 7.946 0.000 0.000) 7.946 3.030 ( 1.168 0.000 0.000) 1.168 3.030 ( 1.168 0.000 0.000) 1.168 3.048 ( 0.787 0.000 0.000) 0.787 3.139 ( -2.394 -0.000 -0.000) 2.394 3.151 ( -3.836 -0.000 -0.000) 3.836 3.151 ( -3.836 -0.000 -0.000) 3.836 3.155 ( -8.610 -0.000 -0.000) 8.610 3.547 ( 1.100 0.000 0.000) 1.100 4.045 ( 15.731 0.000 0.000) 15.731 4.100 ( 7.405 0.000 0.000) 7.405 4.102 ( 5.866 0.000 0.000) 5.866 4.102 ( 5.866 0.000 0.000) 5.866 4.246 ( 8.642 0.000 0.000) 8.642 4.253 ( 1.384 0.000 0.000) 1.384 4.258 ( -0.044 -0.000 -0.000) 0.044 4.258 ( -0.044 -0.000 -0.000) 0.044 4.439 ( -10.010 -0.000 -0.000) 10.010 4.446 ( -0.354 -0.000 -0.000) 0.354 4.446 ( -0.354 -0.000 -0.000) 0.354 4.540 ( -8.908 -0.000 -0.000) 8.908 4.717 ( 12.023 0.000 0.000) 12.023 4.782 ( 1.453 0.000 0.000) 1.453 4.782 ( 1.453 0.000 0.000) 1.453 4.783 ( -0.430 -0.000 -0.000) 0.430 4.869 ( -6.764 -0.000 -0.000) 6.764 4.869 ( -6.764 -0.000 -0.000) 6.764 5.066 ( -3.685 -0.000 -0.000) 3.685 5.170 ( -14.171 -0.000 -0.000) 14.171 5.607 ( -9.965 -0.000 -0.000) 9.965 5.969 ( 4.329 0.000 0.000) 4.329 5.969 ( 4.329 0.000 0.000) 4.329 5.971 ( 4.144 0.000 0.000) 4.144 6.344 ( -3.686 -0.000 -0.000) 3.686 6.351 ( -4.604 -0.000 -0.000) 4.604 6.351 ( -4.604 -0.000 -0.000) 4.604 6.430 ( -0.116 -0.000 -0.000) 0.116 6.430 ( -0.116 -0.000 -0.000) 0.116 6.443 ( -2.076 -0.000 -0.000) 2.076 6.834 ( 2.391 0.000 0.000) 2.391 7.342 ( 2.095 0.000 0.000) 2.095 7.342 ( 2.095 0.000 0.000) 2.095 7.352 ( 1.471 0.000 0.000) 1.471 7.458 ( -0.388 -0.000 -0.000) 0.388 7.458 ( -0.388 -0.000 -0.000) 0.388 7.462 ( -1.635 -0.000 -0.000) 1.635 7.590 ( -7.007 -0.000 -0.000) 7.007 7.600 ( -8.186 -0.000 -0.000) 8.186 7.600 ( -8.186 -0.000 -0.000) 8.186 8.000 ( 0.316 0.000 0.000) 0.316 8.009 ( -0.871 -0.000 -0.000) 0.871 8.500 ( 5.689 0.000 0.000) 5.689 8.538 ( 1.440 0.000 0.000) 1.440 8.552 ( 7.743 0.000 0.000) 7.743 8.552 ( 7.743 0.000 0.000) 7.743 8.648 ( -2.583 -0.000 -0.000) 2.583 8.814 ( -6.019 -0.000 -0.000) 6.019 8.814 ( -6.019 -0.000 -0.000) 6.019 8.826 ( -9.030 -0.000 -0.000) 9.030 9.359 ( 5.099 0.000 0.000) 5.099 9.367 ( 2.550 0.000 0.000) 2.550 9.367 ( 2.550 0.000 0.000) 2.550 9.437 ( 3.681 0.000 0.000) 3.681 10.464 ( 6.799 0.000 0.000) 6.799 10.464 ( 6.023 0.000 0.000) 6.023 10.619 ( -1.426 -0.000 -0.000) 1.426 10.625 ( -3.176 -0.000 -0.000) 3.176 10.625 ( -3.176 -0.000 -0.000) 3.176 11.908 ( 2.234 0.000 0.000) 2.234 12.409 ( -1.102 -0.000 -0.000) 1.102 12.409 ( -1.102 -0.000 -0.000) 1.102 12.432 ( -4.418 -0.000 -0.000) 4.418 14.035 ( 2.116 0.000 0.000) 2.116 14.035 ( 2.116 0.000 0.000) 2.116 14.045 ( 0.252 0.000 0.000) 0.252 14.214 ( 6.476 0.000 0.000) 6.476 14.214 ( 6.476 0.000 0.000) 6.476 14.264 ( -0.819 -0.000 -0.000) 0.819 14.537 ( 1.690 0.000 0.000) 1.690 14.605 ( -8.099 -0.000 -0.000) 8.099 15.748 ( -0.679 -0.000 -0.000) 0.679 15.778 ( -4.839 -0.000 -0.000) 4.839 15.778 ( -4.839 -0.000 -0.000) 4.839 16.021 ( 9.471 0.000 0.000) 9.471 16.608 ( 0.896 0.000 0.000) 0.896 16.608 ( 0.896 0.000 0.000) 0.896 16.632 ( -2.249 -0.000 -0.000) 2.249 17.481 ( 10.201 0.000 0.000) 10.201 17.524 ( 5.174 0.000 0.000) 5.174 17.524 ( 5.174 0.000 0.000) 5.174 17.760 ( 0.511 0.000 0.000) 0.511 17.978 ( 2.670 0.000 0.000) 2.670 18.014 ( -0.466 -0.000 -0.000) 0.466 18.046 ( -5.422 -0.000 -0.000) 5.422 18.046 ( -5.422 -0.000 -0.000) 5.422 18.098 ( -12.460 -0.000 -0.000) 12.460 19.018 ( 3.406 0.000 0.000) 3.406 19.027 ( 2.185 0.000 0.000) 2.185 19.027 ( 2.185 0.000 0.000) 2.185 19.498 ( -0.024 -0.000 -0.000) 0.024 19.531 ( -4.682 -0.000 -0.000) 4.682 19.751 ( 1.558 0.000 0.000) 1.558 19.773 ( -1.615 -0.000 -0.000) 1.615 19.773 ( -1.615 -0.000 -0.000) 1.615 20.676 ( 2.316 0.000 0.000) 2.316 =================== 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 3/41160 10.0 915.332 915.332 915.332 0.000 0.000 0.000 3/41160 20.0 158.091 158.091 158.091 0.000 0.000 0.000 3/41160 30.0 56.239 56.239 56.239 0.000 0.000 0.000 3/41160 40.0 29.123 29.123 29.123 0.000 0.000 0.000 3/41160 50.0 18.505 18.505 18.505 0.000 0.000 0.000 3/41160 60.0 13.215 13.215 13.215 0.000 0.000 0.000 3/41160 70.0 10.151 10.151 10.151 0.000 0.000 0.000 3/41160 80.0 8.189 8.189 8.189 0.000 0.000 0.000 3/41160 90.0 6.843 6.843 6.843 0.000 0.000 0.000 3/41160 100.0 5.869 5.869 5.869 0.000 0.000 0.000 3/41160 110.0 5.136 5.136 5.136 0.000 0.000 0.000 3/41160 120.0 4.566 4.566 4.566 0.000 0.000 0.000 3/41160 130.0 4.111 4.111 4.111 0.000 0.000 0.000 3/41160 140.0 3.740 3.740 3.740 0.000 0.000 0.000 3/41160 150.0 3.432 3.432 3.432 0.000 0.000 0.000 3/41160 160.0 3.172 3.172 3.172 0.000 0.000 0.000 3/41160 170.0 2.950 2.950 2.950 0.000 0.000 0.000 3/41160 180.0 2.758 2.758 2.758 0.000 0.000 0.000 3/41160 190.0 2.590 2.590 2.590 0.000 0.000 0.000 3/41160 200.0 2.443 2.443 2.443 0.000 0.000 0.000 3/41160 210.0 2.311 2.311 2.311 0.000 0.000 0.000 3/41160 220.0 2.194 2.194 2.194 0.000 0.000 0.000 3/41160 230.0 2.089 2.089 2.089 0.000 0.000 0.000 3/41160 240.0 1.993 1.993 1.993 0.000 0.000 0.000 3/41160 250.0 1.906 1.906 1.906 0.000 0.000 0.000 3/41160 260.0 1.827 1.827 1.827 0.000 0.000 0.000 3/41160 270.0 1.754 1.754 1.754 0.000 0.000 0.000 3/41160 280.0 1.687 1.687 1.687 0.000 0.000 0.000 3/41160 290.0 1.625 1.625 1.625 0.000 0.000 0.000 3/41160 300.0 1.568 1.568 1.568 0.000 0.000 0.000 3/41160 310.0 1.514 1.514 1.514 0.000 0.000 0.000 3/41160 320.0 1.465 1.465 1.465 0.000 0.000 0.000 3/41160 330.0 1.418 1.418 1.418 0.000 0.000 0.000 3/41160 340.0 1.374 1.374 1.374 0.000 0.000 0.000 3/41160 350.0 1.334 1.334 1.334 0.000 0.000 0.000 3/41160 360.0 1.295 1.295 1.295 0.000 0.000 0.000 3/41160 370.0 1.259 1.259 1.259 0.000 0.000 0.000 3/41160 380.0 1.224 1.224 1.224 0.000 0.000 0.000 3/41160 390.0 1.192 1.192 1.192 0.000 0.000 0.000 3/41160 400.0 1.161 1.161 1.161 0.000 0.000 0.000 3/41160 410.0 1.132 1.132 1.132 0.000 0.000 0.000 3/41160 420.0 1.104 1.104 1.104 0.000 0.000 0.000 3/41160 430.0 1.078 1.078 1.078 0.000 0.000 0.000 3/41160 440.0 1.053 1.053 1.053 0.000 0.000 0.000 3/41160 450.0 1.029 1.029 1.029 0.000 0.000 0.000 3/41160 460.0 1.006 1.006 1.006 0.000 0.000 0.000 3/41160 470.0 0.984 0.984 0.984 0.000 0.000 0.000 3/41160 480.0 0.963 0.963 0.963 0.000 0.000 0.000 3/41160 490.0 0.943 0.943 0.943 0.000 0.000 0.000 3/41160 500.0 0.924 0.924 0.924 0.000 0.000 0.000 3/41160 510.0 0.905 0.905 0.905 0.000 0.000 0.000 3/41160 520.0 0.888 0.888 0.888 0.000 0.000 0.000 3/41160 530.0 0.871 0.871 0.871 0.000 0.000 0.000 3/41160 540.0 0.854 0.854 0.854 0.000 0.000 0.000 3/41160 550.0 0.839 0.839 0.839 0.000 0.000 0.000 3/41160 560.0 0.823 0.823 0.823 0.000 0.000 0.000 3/41160 570.0 0.809 0.809 0.809 0.000 0.000 0.000 3/41160 580.0 0.795 0.795 0.795 0.000 0.000 0.000 3/41160 590.0 0.781 0.781 0.781 0.000 0.000 0.000 3/41160 600.0 0.768 0.768 0.768 0.000 0.000 0.000 3/41160 610.0 0.755 0.755 0.755 0.000 0.000 0.000 3/41160 620.0 0.743 0.743 0.743 0.000 0.000 0.000 3/41160 630.0 0.731 0.731 0.731 0.000 0.000 0.000 3/41160 640.0 0.719 0.719 0.719 0.000 0.000 0.000 3/41160 650.0 0.708 0.708 0.708 0.000 0.000 0.000 3/41160 660.0 0.697 0.697 0.697 0.000 0.000 0.000 3/41160 670.0 0.687 0.687 0.687 0.000 0.000 0.000 3/41160 680.0 0.676 0.676 0.676 0.000 0.000 0.000 3/41160 690.0 0.667 0.667 0.667 0.000 0.000 0.000 3/41160 700.0 0.657 0.657 0.657 0.000 0.000 0.000 3/41160 710.0 0.648 0.648 0.648 0.000 0.000 0.000 3/41160 720.0 0.639 0.639 0.639 0.000 0.000 0.000 3/41160 730.0 0.630 0.630 0.630 0.000 0.000 0.000 3/41160 740.0 0.621 0.621 0.621 0.000 0.000 0.000 3/41160 750.0 0.613 0.613 0.613 0.000 0.000 0.000 3/41160 760.0 0.605 0.605 0.605 0.000 0.000 0.000 3/41160 770.0 0.597 0.597 0.597 0.000 0.000 0.000 3/41160 780.0 0.589 0.589 0.589 0.000 0.000 0.000 3/41160 790.0 0.582 0.582 0.582 0.000 0.000 0.000 3/41160 800.0 0.574 0.574 0.574 0.000 0.000 0.000 3/41160 810.0 0.567 0.567 0.567 0.000 0.000 0.000 3/41160 820.0 0.560 0.560 0.560 0.000 0.000 0.000 3/41160 830.0 0.553 0.553 0.553 0.000 0.000 0.000 3/41160 840.0 0.547 0.547 0.547 0.000 0.000 0.000 3/41160 850.0 0.540 0.540 0.540 0.000 0.000 0.000 3/41160 860.0 0.534 0.534 0.534 0.000 0.000 0.000 3/41160 870.0 0.528 0.528 0.528 0.000 0.000 0.000 3/41160 880.0 0.522 0.522 0.522 0.000 0.000 0.000 3/41160 890.0 0.516 0.516 0.516 0.000 0.000 0.000 3/41160 900.0 0.510 0.510 0.510 0.000 0.000 0.000 3/41160 910.0 0.504 0.504 0.504 0.000 0.000 0.000 3/41160 920.0 0.499 0.499 0.499 0.000 0.000 0.000 3/41160 930.0 0.494 0.494 0.494 0.000 0.000 0.000 3/41160 940.0 0.488 0.488 0.488 0.000 0.000 0.000 3/41160 950.0 0.483 0.483 0.483 0.000 0.000 0.000 3/41160 960.0 0.478 0.478 0.478 0.000 0.000 0.000 3/41160 970.0 0.473 0.473 0.473 0.000 0.000 0.000 3/41160 980.0 0.468 0.468 0.468 0.000 0.000 0.000 3/41160 990.0 0.464 0.464 0.464 0.000 0.000 0.000 3/41160 1000.0 0.459 0.459 0.459 0.000 0.000 0.000 3/41160 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:30:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|