----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:06:18]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.331267199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.104351230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.787858429999998 Atomic positions (fractional): *1 Sr 0.24286107956503 0.75000000000000 0.66413611538131 87.620 2 Sr 0.25713892043497 0.25000000000000 0.16413611538131 87.620 3 Sr 0.74286107956503 0.75000000000000 0.83586388461869 87.620 4 Sr 0.75713892043497 0.25000000000000 0.33586388461869 87.620 *5 Dy 0.57006534758930 0.75000000000000 0.60855755912930 162.500 6 Dy 0.92993465241070 0.25000000000000 0.10855755912930 162.500 7 Dy 0.07006534758930 0.75000000000000 0.89144244087070 162.500 8 Dy 0.42993465241070 0.25000000000000 0.39144244087070 162.500 *9 Dy 0.57919557817026 0.75000000000000 0.09909900655617 162.500 10 Dy 0.92080442182974 0.25000000000000 0.59909900655617 162.500 11 Dy 0.07919557817026 0.75000000000000 0.40090099344383 162.500 12 Dy 0.42080442182974 0.25000000000000 0.90090099344383 162.500 *13 Se 0.58621171964372 0.75000000000000 0.41918199732401 78.960 14 Se 0.91378828035628 0.25000000000000 0.91918199732401 78.960 15 Se 0.08621171964372 0.75000000000000 0.08081800267599 78.960 16 Se 0.41378828035628 0.25000000000000 0.58081800267599 78.960 *17 Se 0.97880835050184 0.75000000000000 0.71619717412537 78.960 18 Se 0.52119164949816 0.25000000000000 0.21619717412537 78.960 19 Se 0.47880835050184 0.75000000000000 0.78380282587463 78.960 20 Se 0.02119164949816 0.25000000000000 0.28380282587463 78.960 *21 Se 0.86542714027398 0.75000000000000 0.47276864215294 78.960 22 Se 0.63457285972602 0.25000000000000 0.97276864215294 78.960 23 Se 0.36542714027397 0.75000000000000 0.02723135784706 78.960 24 Se 0.13457285972603 0.25000000000000 0.52723135784706 78.960 *25 Se 0.79102696087320 0.75000000000000 0.17553512741645 78.960 26 Se 0.70897303912680 0.25000000000000 0.67553512741645 78.960 27 Se 0.29102696087320 0.75000000000000 0.32446487258355 78.960 28 Se 0.20897303912680 0.25000000000000 0.82446487258355 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.331267199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.104351230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.787858429999998 Atomic positions (fractional): *1 Sr 0.24286107956503 0.75000000000000 0.66413611538131 87.620 > 1 2 Sr 0.25713892043497 0.25000000000000 0.16413611538131 87.620 > 2 3 Sr 0.74286107956503 0.75000000000000 0.83586388461869 87.620 > 3 4 Sr 0.75713892043497 0.25000000000000 0.33586388461869 87.620 > 4 *5 Dy 0.57006534758930 0.75000000000000 0.60855755912930 162.500 > 5 6 Dy 0.92993465241070 0.25000000000000 0.10855755912930 162.500 > 6 7 Dy 0.07006534758930 0.75000000000000 0.89144244087070 162.500 > 7 8 Dy 0.42993465241070 0.25000000000000 0.39144244087070 162.500 > 8 *9 Dy 0.57919557817026 0.75000000000000 0.09909900655617 162.500 > 9 10 Dy 0.92080442182974 0.25000000000000 0.59909900655617 162.500 > 10 11 Dy 0.07919557817026 0.75000000000000 0.40090099344383 162.500 > 11 12 Dy 0.42080442182974 0.25000000000000 0.90090099344383 162.500 > 12 *13 Se 0.58621171964372 0.75000000000000 0.41918199732401 78.960 > 13 14 Se 0.91378828035628 0.25000000000000 0.91918199732401 78.960 > 14 15 Se 0.08621171964372 0.75000000000000 0.08081800267599 78.960 > 15 16 Se 0.41378828035628 0.25000000000000 0.58081800267599 78.960 > 16 *17 Se 0.97880835050184 0.75000000000000 0.71619717412537 78.960 > 17 18 Se 0.52119164949816 0.25000000000000 0.21619717412537 78.960 > 18 19 Se 0.47880835050184 0.75000000000000 0.78380282587463 78.960 > 19 20 Se 0.02119164949816 0.25000000000000 0.28380282587463 78.960 > 20 *21 Se 0.86542714027398 0.75000000000000 0.47276864215294 78.960 > 21 22 Se 0.63457285972602 0.25000000000000 0.97276864215294 78.960 > 22 23 Se 0.36542714027397 0.75000000000000 0.02723135784706 78.960 > 23 24 Se 0.13457285972603 0.25000000000000 0.52723135784706 78.960 > 24 *25 Se 0.79102696087320 0.75000000000000 0.17553512741645 78.960 > 25 26 Se 0.70897303912680 0.25000000000000 0.67553512741645 78.960 > 26 27 Se 0.29102696087320 0.75000000000000 0.32446487258355 78.960 > 27 28 Se 0.20897303912680 0.25000000000000 0.82446487258355 78.960 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.331267199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.417404919999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.787858429999998 Atomic positions (fractional): *1 Sr 0.24286107956503 0.18750000000000 0.66413611538131 87.620 > 1 2 Sr 0.24286107956503 0.43750000000000 0.66413611538131 87.620 > 1 3 Sr 0.24286107956503 0.68750000000000 0.66413611538131 87.620 > 1 4 Sr 0.24286107956503 0.93750000000000 0.66413611538131 87.620 > 1 5 Sr 0.25713892043497 0.06250000000000 0.16413611538131 87.620 > 2 6 Sr 0.25713892043497 0.31250000000000 0.16413611538131 87.620 > 2 7 Sr 0.25713892043497 0.56250000000000 0.16413611538131 87.620 > 2 8 Sr 0.25713892043497 0.81250000000000 0.16413611538131 87.620 > 2 9 Sr 0.74286107956503 0.18750000000000 0.83586388461869 87.620 > 3 10 Sr 0.74286107956503 0.43750000000000 0.83586388461869 87.620 > 3 11 Sr 0.74286107956503 0.68750000000000 0.83586388461869 87.620 > 3 12 Sr 0.74286107956503 0.93750000000000 0.83586388461869 87.620 > 3 13 Sr 0.75713892043497 0.06250000000000 0.33586388461869 87.620 > 4 14 Sr 0.75713892043497 0.31250000000000 0.33586388461869 87.620 > 4 15 Sr 0.75713892043497 0.56250000000000 0.33586388461869 87.620 > 4 16 Sr 0.75713892043497 0.81250000000000 0.33586388461869 87.620 > 4 *17 Dy 0.57006534758930 0.18750000000000 0.60855755912930 162.500 > 5 18 Dy 0.57006534758930 0.43750000000000 0.60855755912930 162.500 > 5 19 Dy 0.57006534758930 0.68750000000000 0.60855755912930 162.500 > 5 20 Dy 0.57006534758930 0.93750000000000 0.60855755912930 162.500 > 5 21 Dy 0.92993465241070 0.06250000000000 0.10855755912930 162.500 > 6 22 Dy 0.92993465241070 0.31250000000000 0.10855755912930 162.500 > 6 23 Dy 0.92993465241070 0.56250000000000 0.10855755912930 162.500 > 6 24 Dy 0.92993465241070 0.81250000000000 0.10855755912930 162.500 > 6 25 Dy 0.07006534758930 0.18750000000000 0.89144244087070 162.500 > 7 26 Dy 0.07006534758930 0.43750000000000 0.89144244087070 162.500 > 7 27 Dy 0.07006534758930 0.68750000000000 0.89144244087070 162.500 > 7 28 Dy 0.07006534758930 0.93750000000000 0.89144244087070 162.500 > 7 29 Dy 0.42993465241070 0.06250000000000 0.39144244087070 162.500 > 8 30 Dy 0.42993465241070 0.31250000000000 0.39144244087070 162.500 > 8 31 Dy 0.42993465241070 0.56250000000000 0.39144244087070 162.500 > 8 32 Dy 0.42993465241070 0.81250000000000 0.39144244087070 162.500 > 8 *33 Dy 0.57919557817026 0.18750000000000 0.09909900655617 162.500 > 9 34 Dy 0.57919557817026 0.43750000000000 0.09909900655617 162.500 > 9 35 Dy 0.57919557817026 0.68750000000000 0.09909900655617 162.500 > 9 36 Dy 0.57919557817026 0.93750000000000 0.09909900655617 162.500 > 9 37 Dy 0.92080442182974 0.06250000000000 0.59909900655617 162.500 > 10 38 Dy 0.92080442182974 0.31250000000000 0.59909900655617 162.500 > 10 39 Dy 0.92080442182974 0.56250000000000 0.59909900655617 162.500 > 10 40 Dy 0.92080442182974 0.81250000000000 0.59909900655617 162.500 > 10 41 Dy 0.07919557817026 0.18750000000000 0.40090099344383 162.500 > 11 42 Dy 0.07919557817026 0.43750000000000 0.40090099344383 162.500 > 11 43 Dy 0.07919557817026 0.68750000000000 0.40090099344383 162.500 > 11 44 Dy 0.07919557817026 0.93750000000000 0.40090099344383 162.500 > 11 45 Dy 0.42080442182974 0.06250000000000 0.90090099344383 162.500 > 12 46 Dy 0.42080442182974 0.31250000000000 0.90090099344383 162.500 > 12 47 Dy 0.42080442182974 0.56250000000000 0.90090099344383 162.500 > 12 48 Dy 0.42080442182974 0.81250000000000 0.90090099344383 162.500 > 12 *49 Se 0.58621171964372 0.18750000000000 0.41918199732401 78.960 > 13 50 Se 0.58621171964372 0.43750000000000 0.41918199732401 78.960 > 13 51 Se 0.58621171964372 0.68750000000000 0.41918199732401 78.960 > 13 52 Se 0.58621171964372 0.93750000000000 0.41918199732401 78.960 > 13 53 Se 0.91378828035628 0.06250000000000 0.91918199732401 78.960 > 14 54 Se 0.91378828035628 0.31250000000000 0.91918199732401 78.960 > 14 55 Se 0.91378828035628 0.56250000000000 0.91918199732401 78.960 > 14 56 Se 0.91378828035628 0.81250000000000 0.91918199732401 78.960 > 14 57 Se 0.08621171964372 0.18750000000000 0.08081800267599 78.960 > 15 58 Se 0.08621171964372 0.43750000000000 0.08081800267599 78.960 > 15 59 Se 0.08621171964372 0.68750000000000 0.08081800267599 78.960 > 15 60 Se 0.08621171964372 0.93750000000000 0.08081800267599 78.960 > 15 61 Se 0.41378828035628 0.06250000000000 0.58081800267599 78.960 > 16 62 Se 0.41378828035628 0.31250000000000 0.58081800267599 78.960 > 16 63 Se 0.41378828035628 0.56250000000000 0.58081800267599 78.960 > 16 64 Se 0.41378828035628 0.81250000000000 0.58081800267599 78.960 > 16 *65 Se 0.97880835050184 0.18750000000000 0.71619717412537 78.960 > 17 66 Se 0.97880835050184 0.43750000000000 0.71619717412537 78.960 > 17 67 Se 0.97880835050184 0.68750000000000 0.71619717412537 78.960 > 17 68 Se 0.97880835050184 0.93750000000000 0.71619717412537 78.960 > 17 69 Se 0.52119164949816 0.06250000000000 0.21619717412537 78.960 > 18 70 Se 0.52119164949816 0.31250000000000 0.21619717412537 78.960 > 18 71 Se 0.52119164949816 0.56250000000000 0.21619717412537 78.960 > 18 72 Se 0.52119164949816 0.81250000000000 0.21619717412537 78.960 > 18 73 Se 0.47880835050184 0.18750000000000 0.78380282587463 78.960 > 19 74 Se 0.47880835050184 0.43750000000000 0.78380282587463 78.960 > 19 75 Se 0.47880835050184 0.68750000000000 0.78380282587463 78.960 > 19 76 Se 0.47880835050184 0.93750000000000 0.78380282587463 78.960 > 19 77 Se 0.02119164949816 0.06250000000000 0.28380282587463 78.960 > 20 78 Se 0.02119164949816 0.31250000000000 0.28380282587463 78.960 > 20 79 Se 0.02119164949816 0.56250000000000 0.28380282587463 78.960 > 20 80 Se 0.02119164949816 0.81250000000000 0.28380282587463 78.960 > 20 *81 Se 0.86542714027398 0.18750000000000 0.47276864215294 78.960 > 21 82 Se 0.86542714027398 0.43750000000000 0.47276864215294 78.960 > 21 83 Se 0.86542714027398 0.68750000000000 0.47276864215294 78.960 > 21 84 Se 0.86542714027398 0.93750000000000 0.47276864215294 78.960 > 21 85 Se 0.63457285972602 0.06250000000000 0.97276864215294 78.960 > 22 86 Se 0.63457285972602 0.31250000000000 0.97276864215294 78.960 > 22 87 Se 0.63457285972602 0.56250000000000 0.97276864215294 78.960 > 22 88 Se 0.63457285972602 0.81250000000000 0.97276864215294 78.960 > 22 89 Se 0.36542714027397 0.18750000000000 0.02723135784706 78.960 > 23 90 Se 0.36542714027397 0.43750000000000 0.02723135784706 78.960 > 23 91 Se 0.36542714027397 0.68750000000000 0.02723135784706 78.960 > 23 92 Se 0.36542714027397 0.93750000000000 0.02723135784706 78.960 > 23 93 Se 0.13457285972603 0.06250000000000 0.52723135784706 78.960 > 24 94 Se 0.13457285972603 0.31250000000000 0.52723135784706 78.960 > 24 95 Se 0.13457285972603 0.56250000000000 0.52723135784706 78.960 > 24 96 Se 0.13457285972603 0.81250000000000 0.52723135784706 78.960 > 24 *97 Se 0.79102696087320 0.18750000000000 0.17553512741645 78.960 > 25 98 Se 0.79102696087320 0.43750000000000 0.17553512741645 78.960 > 25 99 Se 0.79102696087320 0.68750000000000 0.17553512741645 78.960 > 25 100 Se 0.79102696087320 0.93750000000000 0.17553512741645 78.960 > 25 101 Se 0.70897303912680 0.06250000000000 0.67553512741645 78.960 > 26 102 Se 0.70897303912680 0.31250000000000 0.67553512741645 78.960 > 26 103 Se 0.70897303912680 0.56250000000000 0.67553512741645 78.960 > 26 104 Se 0.70897303912680 0.81250000000000 0.67553512741645 78.960 > 26 105 Se 0.29102696087320 0.18750000000000 0.32446487258355 78.960 > 27 106 Se 0.29102696087320 0.43750000000000 0.32446487258355 78.960 > 27 107 Se 0.29102696087320 0.68750000000000 0.32446487258355 78.960 > 27 108 Se 0.29102696087320 0.93750000000000 0.32446487258355 78.960 > 27 109 Se 0.20897303912680 0.06250000000000 0.82446487258355 78.960 > 28 110 Se 0.20897303912680 0.31250000000000 0.82446487258355 78.960 > 28 111 Se 0.20897303912680 0.56250000000000 0.82446487258355 78.960 > 28 112 Se 0.20897303912680 0.81250000000000 0.82446487258355 78.960 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2183720 0.0000000 0.0000000 0.0000000 8.0750695 0.0000000 0.0000000 0.0000000 7.6025942 -------------------------- Born effective charges -------------------------- 1 Sr 2.8848689 0.0000000 0.0007738 0.0000000 2.4701101 0.0000000 0.1547116 0.0000000 2.6802967 2 Sr 2.8848689 0.0000000 -0.0007738 0.0000000 2.4701101 0.0000000 -0.1547116 0.0000000 2.6802967 3 Sr 2.8848689 0.0000000 -0.0007738 0.0000000 2.4701101 0.0000000 -0.1547116 0.0000000 2.6802967 4 Sr 2.8848689 0.0000000 0.0007738 0.0000000 2.4701101 0.0000000 0.1547116 0.0000000 2.6802967 5 Dy 3.3925557 0.0000000 0.2474651 0.0000000 4.4851953 0.0000000 0.0918128 0.0000000 4.4326928 6 Dy 3.3925557 0.0000000 -0.2474651 0.0000000 4.4851953 0.0000000 -0.0918128 0.0000000 4.4326928 7 Dy 3.3925557 0.0000000 -0.2474651 0.0000000 4.4851953 0.0000000 -0.0918128 0.0000000 4.4326928 8 Dy 3.3925557 0.0000000 0.2474651 0.0000000 4.4851953 0.0000000 0.0918128 0.0000000 4.4326928 9 Dy 3.4368768 0.0000000 0.4304360 0.0000000 4.7728571 0.0000000 0.2560137 0.0000000 3.7886963 10 Dy 3.4368768 0.0000000 -0.4304360 0.0000000 4.7728571 0.0000000 -0.2560137 0.0000000 3.7886963 11 Dy 3.4368768 0.0000000 -0.4304360 0.0000000 4.7728571 0.0000000 -0.2560137 0.0000000 3.7886963 12 Dy 3.4368768 0.0000000 0.4304360 0.0000000 4.7728571 0.0000000 0.2560137 0.0000000 3.7886963 13 Se -2.3839741 0.0000000 0.0708470 0.0000000 -2.9509788 0.0000000 -0.1653889 0.0000000 -2.4508645 14 Se -2.3839741 0.0000000 -0.0708470 0.0000000 -2.9509788 0.0000000 0.1653889 0.0000000 -2.4508645 15 Se -2.3839741 0.0000000 -0.0708470 0.0000000 -2.9509788 0.0000000 0.1653889 0.0000000 -2.4508645 16 Se -2.3839741 0.0000000 0.0708470 0.0000000 -2.9509788 0.0000000 -0.1653889 0.0000000 -2.4508645 17 Se -2.0382771 0.0000000 -0.5210038 0.0000000 -2.7180610 0.0000000 -0.6680092 0.0000000 -3.4881363 18 Se -2.0382771 0.0000000 0.5210038 0.0000000 -2.7180610 0.0000000 0.6680092 0.0000000 -3.4881363 19 Se -2.0382771 0.0000000 0.5210038 0.0000000 -2.7180610 0.0000000 0.6680092 0.0000000 -3.4881363 20 Se -2.0382771 0.0000000 -0.5210038 0.0000000 -2.7180610 0.0000000 -0.6680092 0.0000000 -3.4881363 21 Se -2.2962679 0.0000000 -0.1229876 0.0000000 -3.0423946 0.0000000 -0.0021212 0.0000000 -2.7950080 22 Se -2.2962679 0.0000000 0.1229876 0.0000000 -3.0423946 0.0000000 0.0021212 0.0000000 -2.7950080 23 Se -2.2962679 0.0000000 0.1229876 0.0000000 -3.0423946 0.0000000 0.0021212 0.0000000 -2.7950080 24 Se -2.2962679 0.0000000 -0.1229876 0.0000000 -3.0423946 0.0000000 -0.0021212 0.0000000 -2.7950080 25 Se -2.9957824 0.0000000 0.1048505 0.0000000 -3.0167281 0.0000000 0.1282909 0.0000000 -2.1676771 26 Se -2.9957824 0.0000000 -0.1048505 0.0000000 -3.0167281 0.0000000 -0.1282909 0.0000000 -2.1676771 27 Se -2.9957824 0.0000000 -0.1048505 0.0000000 -3.0167281 0.0000000 -0.1282909 0.0000000 -2.1676771 28 Se -2.9957824 0.0000000 0.1048505 0.0000000 -3.0167281 0.0000000 0.1282909 0.0000000 -2.1676771 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.102 Solver_block: 200 / 480 - Time: 3.071 Solver_block: 300 / 480 - Time: 3.078 Solver_block: 400 / 480 - Time: 3.067 Solver_block: 480 / 480 - Time: 2.484 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.853 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:06:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:06:54]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.331267199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.104351230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.787858429999998 Atomic positions (fractional): 1 Sr 0.24286107956503 0.75000000000000 0.66413611538131 87.620 2 Sr 0.25713892043497 0.25000000000000 0.16413611538131 87.620 3 Sr 0.74286107956503 0.75000000000000 0.83586388461869 87.620 4 Sr 0.75713892043497 0.25000000000000 0.33586388461869 87.620 5 Dy 0.57006534758930 0.75000000000000 0.60855755912930 162.500 6 Dy 0.92993465241070 0.25000000000000 0.10855755912930 162.500 7 Dy 0.07006534758930 0.75000000000000 0.89144244087070 162.500 8 Dy 0.42993465241070 0.25000000000000 0.39144244087070 162.500 9 Dy 0.57919557817026 0.75000000000000 0.09909900655617 162.500 10 Dy 0.92080442182974 0.25000000000000 0.59909900655617 162.500 11 Dy 0.07919557817026 0.75000000000000 0.40090099344383 162.500 12 Dy 0.42080442182974 0.25000000000000 0.90090099344383 162.500 13 Se 0.58621171964372 0.75000000000000 0.41918199732401 78.960 14 Se 0.91378828035628 0.25000000000000 0.91918199732401 78.960 15 Se 0.08621171964372 0.75000000000000 0.08081800267599 78.960 16 Se 0.41378828035628 0.25000000000000 0.58081800267599 78.960 17 Se 0.97880835050184 0.75000000000000 0.71619717412537 78.960 18 Se 0.52119164949816 0.25000000000000 0.21619717412537 78.960 19 Se 0.47880835050184 0.75000000000000 0.78380282587463 78.960 20 Se 0.02119164949816 0.25000000000000 0.28380282587463 78.960 21 Se 0.86542714027398 0.75000000000000 0.47276864215294 78.960 22 Se 0.63457285972602 0.25000000000000 0.97276864215294 78.960 23 Se 0.36542714027397 0.75000000000000 0.02723135784706 78.960 24 Se 0.13457285972603 0.25000000000000 0.52723135784706 78.960 25 Se 0.79102696087320 0.75000000000000 0.17553512741645 78.960 26 Se 0.70897303912680 0.25000000000000 0.67553512741645 78.960 27 Se 0.29102696087320 0.75000000000000 0.32446487258355 78.960 28 Se 0.20897303912680 0.25000000000000 0.82446487258355 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.331267199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.417404919999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.787858429999998 Atomic positions (fractional): 1 Sr 0.24286107956503 0.18750000000000 0.66413611538131 87.620 > 1 2 Sr 0.24286107956503 0.43750000000000 0.66413611538131 87.620 > 1 3 Sr 0.24286107956503 0.68750000000000 0.66413611538131 87.620 > 1 4 Sr 0.24286107956503 0.93750000000000 0.66413611538131 87.620 > 1 5 Sr 0.25713892043497 0.06250000000000 0.16413611538131 87.620 > 5 6 Sr 0.25713892043497 0.31250000000000 0.16413611538131 87.620 > 5 7 Sr 0.25713892043497 0.56250000000000 0.16413611538131 87.620 > 5 8 Sr 0.25713892043497 0.81250000000000 0.16413611538131 87.620 > 5 9 Sr 0.74286107956503 0.18750000000000 0.83586388461869 87.620 > 9 10 Sr 0.74286107956503 0.43750000000000 0.83586388461869 87.620 > 9 11 Sr 0.74286107956503 0.68750000000000 0.83586388461869 87.620 > 9 12 Sr 0.74286107956503 0.93750000000000 0.83586388461869 87.620 > 9 13 Sr 0.75713892043497 0.06250000000000 0.33586388461869 87.620 > 13 14 Sr 0.75713892043497 0.31250000000000 0.33586388461869 87.620 > 13 15 Sr 0.75713892043497 0.56250000000000 0.33586388461869 87.620 > 13 16 Sr 0.75713892043497 0.81250000000000 0.33586388461869 87.620 > 13 17 Dy 0.57006534758930 0.18750000000000 0.60855755912930 162.500 > 17 18 Dy 0.57006534758930 0.43750000000000 0.60855755912930 162.500 > 17 19 Dy 0.57006534758930 0.68750000000000 0.60855755912930 162.500 > 17 20 Dy 0.57006534758930 0.93750000000000 0.60855755912930 162.500 > 17 21 Dy 0.92993465241070 0.06250000000000 0.10855755912930 162.500 > 21 22 Dy 0.92993465241070 0.31250000000000 0.10855755912930 162.500 > 21 23 Dy 0.92993465241070 0.56250000000000 0.10855755912930 162.500 > 21 24 Dy 0.92993465241070 0.81250000000000 0.10855755912930 162.500 > 21 25 Dy 0.07006534758930 0.18750000000000 0.89144244087070 162.500 > 25 26 Dy 0.07006534758930 0.43750000000000 0.89144244087070 162.500 > 25 27 Dy 0.07006534758930 0.68750000000000 0.89144244087070 162.500 > 25 28 Dy 0.07006534758930 0.93750000000000 0.89144244087070 162.500 > 25 29 Dy 0.42993465241070 0.06250000000000 0.39144244087070 162.500 > 29 30 Dy 0.42993465241070 0.31250000000000 0.39144244087070 162.500 > 29 31 Dy 0.42993465241070 0.56250000000000 0.39144244087070 162.500 > 29 32 Dy 0.42993465241070 0.81250000000000 0.39144244087070 162.500 > 29 33 Dy 0.57919557817026 0.18750000000000 0.09909900655617 162.500 > 33 34 Dy 0.57919557817026 0.43750000000000 0.09909900655617 162.500 > 33 35 Dy 0.57919557817026 0.68750000000000 0.09909900655617 162.500 > 33 36 Dy 0.57919557817026 0.93750000000000 0.09909900655617 162.500 > 33 37 Dy 0.92080442182974 0.06250000000000 0.59909900655617 162.500 > 37 38 Dy 0.92080442182974 0.31250000000000 0.59909900655617 162.500 > 37 39 Dy 0.92080442182974 0.56250000000000 0.59909900655617 162.500 > 37 40 Dy 0.92080442182974 0.81250000000000 0.59909900655617 162.500 > 37 41 Dy 0.07919557817026 0.18750000000000 0.40090099344383 162.500 > 41 42 Dy 0.07919557817026 0.43750000000000 0.40090099344383 162.500 > 41 43 Dy 0.07919557817026 0.68750000000000 0.40090099344383 162.500 > 41 44 Dy 0.07919557817026 0.93750000000000 0.40090099344383 162.500 > 41 45 Dy 0.42080442182974 0.06250000000000 0.90090099344383 162.500 > 45 46 Dy 0.42080442182974 0.31250000000000 0.90090099344383 162.500 > 45 47 Dy 0.42080442182974 0.56250000000000 0.90090099344383 162.500 > 45 48 Dy 0.42080442182974 0.81250000000000 0.90090099344383 162.500 > 45 49 Se 0.58621171964372 0.18750000000000 0.41918199732401 78.960 > 49 50 Se 0.58621171964372 0.43750000000000 0.41918199732401 78.960 > 49 51 Se 0.58621171964372 0.68750000000000 0.41918199732401 78.960 > 49 52 Se 0.58621171964372 0.93750000000000 0.41918199732401 78.960 > 49 53 Se 0.91378828035628 0.06250000000000 0.91918199732401 78.960 > 53 54 Se 0.91378828035628 0.31250000000000 0.91918199732401 78.960 > 53 55 Se 0.91378828035628 0.56250000000000 0.91918199732401 78.960 > 53 56 Se 0.91378828035628 0.81250000000000 0.91918199732401 78.960 > 53 57 Se 0.08621171964372 0.18750000000000 0.08081800267599 78.960 > 57 58 Se 0.08621171964372 0.43750000000000 0.08081800267599 78.960 > 57 59 Se 0.08621171964372 0.68750000000000 0.08081800267599 78.960 > 57 60 Se 0.08621171964372 0.93750000000000 0.08081800267599 78.960 > 57 61 Se 0.41378828035628 0.06250000000000 0.58081800267599 78.960 > 61 62 Se 0.41378828035628 0.31250000000000 0.58081800267599 78.960 > 61 63 Se 0.41378828035628 0.56250000000000 0.58081800267599 78.960 > 61 64 Se 0.41378828035628 0.81250000000000 0.58081800267599 78.960 > 61 65 Se 0.97880835050184 0.18750000000000 0.71619717412537 78.960 > 65 66 Se 0.97880835050184 0.43750000000000 0.71619717412537 78.960 > 65 67 Se 0.97880835050184 0.68750000000000 0.71619717412537 78.960 > 65 68 Se 0.97880835050184 0.93750000000000 0.71619717412537 78.960 > 65 69 Se 0.52119164949816 0.06250000000000 0.21619717412537 78.960 > 69 70 Se 0.52119164949816 0.31250000000000 0.21619717412537 78.960 > 69 71 Se 0.52119164949816 0.56250000000000 0.21619717412537 78.960 > 69 72 Se 0.52119164949816 0.81250000000000 0.21619717412537 78.960 > 69 73 Se 0.47880835050184 0.18750000000000 0.78380282587463 78.960 > 73 74 Se 0.47880835050184 0.43750000000000 0.78380282587463 78.960 > 73 75 Se 0.47880835050184 0.68750000000000 0.78380282587463 78.960 > 73 76 Se 0.47880835050184 0.93750000000000 0.78380282587463 78.960 > 73 77 Se 0.02119164949816 0.06250000000000 0.28380282587463 78.960 > 77 78 Se 0.02119164949816 0.31250000000000 0.28380282587463 78.960 > 77 79 Se 0.02119164949816 0.56250000000000 0.28380282587463 78.960 > 77 80 Se 0.02119164949816 0.81250000000000 0.28380282587463 78.960 > 77 81 Se 0.86542714027398 0.18750000000000 0.47276864215294 78.960 > 81 82 Se 0.86542714027398 0.43750000000000 0.47276864215294 78.960 > 81 83 Se 0.86542714027398 0.68750000000000 0.47276864215294 78.960 > 81 84 Se 0.86542714027398 0.93750000000000 0.47276864215294 78.960 > 81 85 Se 0.63457285972602 0.06250000000000 0.97276864215294 78.960 > 85 86 Se 0.63457285972602 0.31250000000000 0.97276864215294 78.960 > 85 87 Se 0.63457285972602 0.56250000000000 0.97276864215294 78.960 > 85 88 Se 0.63457285972602 0.81250000000000 0.97276864215294 78.960 > 85 89 Se 0.36542714027397 0.18750000000000 0.02723135784706 78.960 > 89 90 Se 0.36542714027397 0.43750000000000 0.02723135784706 78.960 > 89 91 Se 0.36542714027397 0.68750000000000 0.02723135784706 78.960 > 89 92 Se 0.36542714027397 0.93750000000000 0.02723135784706 78.960 > 89 93 Se 0.13457285972603 0.06250000000000 0.52723135784706 78.960 > 93 94 Se 0.13457285972603 0.31250000000000 0.52723135784706 78.960 > 93 95 Se 0.13457285972603 0.56250000000000 0.52723135784706 78.960 > 93 96 Se 0.13457285972603 0.81250000000000 0.52723135784706 78.960 > 93 97 Se 0.79102696087320 0.18750000000000 0.17553512741645 78.960 > 97 98 Se 0.79102696087320 0.43750000000000 0.17553512741645 78.960 > 97 99 Se 0.79102696087320 0.68750000000000 0.17553512741645 78.960 > 97 100 Se 0.79102696087320 0.93750000000000 0.17553512741645 78.960 > 97 101 Se 0.70897303912680 0.06250000000000 0.67553512741645 78.960 > 101 102 Se 0.70897303912680 0.31250000000000 0.67553512741645 78.960 > 101 103 Se 0.70897303912680 0.56250000000000 0.67553512741645 78.960 > 101 104 Se 0.70897303912680 0.81250000000000 0.67553512741645 78.960 > 101 105 Se 0.29102696087320 0.18750000000000 0.32446487258355 78.960 > 105 106 Se 0.29102696087320 0.43750000000000 0.32446487258355 78.960 > 105 107 Se 0.29102696087320 0.68750000000000 0.32446487258355 78.960 > 105 108 Se 0.29102696087320 0.93750000000000 0.32446487258355 78.960 > 105 109 Se 0.20897303912680 0.06250000000000 0.82446487258355 78.960 > 109 110 Se 0.20897303912680 0.31250000000000 0.82446487258355 78.960 > 109 111 Se 0.20897303912680 0.56250000000000 0.82446487258355 78.960 > 109 112 Se 0.20897303912680 0.81250000000000 0.82446487258355 78.960 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2183720 0.0000000 0.0000000 0.0000000 8.0750695 0.0000000 0.0000000 0.0000000 7.6025942 -------------------------- Born effective charges -------------------------- 1 Sr 2.8848689 0.0000000 0.0007738 0.0000000 2.4701101 0.0000000 0.1547116 0.0000000 2.6802967 2 Sr 2.8848689 0.0000000 -0.0007738 0.0000000 2.4701101 0.0000000 -0.1547116 0.0000000 2.6802967 3 Sr 2.8848689 0.0000000 -0.0007738 0.0000000 2.4701101 0.0000000 -0.1547116 0.0000000 2.6802967 4 Sr 2.8848689 0.0000000 0.0007738 0.0000000 2.4701101 0.0000000 0.1547116 0.0000000 2.6802967 5 Dy 3.3925557 0.0000000 0.2474651 0.0000000 4.4851953 0.0000000 0.0918128 0.0000000 4.4326928 6 Dy 3.3925557 0.0000000 -0.2474651 0.0000000 4.4851953 0.0000000 -0.0918128 0.0000000 4.4326928 7 Dy 3.3925557 0.0000000 -0.2474651 0.0000000 4.4851953 0.0000000 -0.0918128 0.0000000 4.4326928 8 Dy 3.3925557 0.0000000 0.2474651 0.0000000 4.4851953 0.0000000 0.0918128 0.0000000 4.4326928 9 Dy 3.4368768 0.0000000 0.4304360 0.0000000 4.7728571 0.0000000 0.2560137 0.0000000 3.7886963 10 Dy 3.4368768 0.0000000 -0.4304360 0.0000000 4.7728571 0.0000000 -0.2560137 0.0000000 3.7886963 11 Dy 3.4368768 0.0000000 -0.4304360 0.0000000 4.7728571 0.0000000 -0.2560137 0.0000000 3.7886963 12 Dy 3.4368768 0.0000000 0.4304360 0.0000000 4.7728571 0.0000000 0.2560137 0.0000000 3.7886963 13 Se -2.3839741 0.0000000 0.0708470 0.0000000 -2.9509788 0.0000000 -0.1653889 0.0000000 -2.4508645 14 Se -2.3839741 0.0000000 -0.0708470 0.0000000 -2.9509788 0.0000000 0.1653889 0.0000000 -2.4508645 15 Se -2.3839741 0.0000000 -0.0708470 0.0000000 -2.9509788 0.0000000 0.1653889 0.0000000 -2.4508645 16 Se -2.3839741 0.0000000 0.0708470 0.0000000 -2.9509788 0.0000000 -0.1653889 0.0000000 -2.4508645 17 Se -2.0382771 0.0000000 -0.5210038 0.0000000 -2.7180610 0.0000000 -0.6680092 0.0000000 -3.4881363 18 Se -2.0382771 0.0000000 0.5210038 0.0000000 -2.7180610 0.0000000 0.6680092 0.0000000 -3.4881363 19 Se -2.0382771 0.0000000 0.5210038 0.0000000 -2.7180610 0.0000000 0.6680092 0.0000000 -3.4881363 20 Se -2.0382771 0.0000000 -0.5210038 0.0000000 -2.7180610 0.0000000 -0.6680092 0.0000000 -3.4881363 21 Se -2.2962679 0.0000000 -0.1229876 0.0000000 -3.0423946 0.0000000 -0.0021212 0.0000000 -2.7950080 22 Se -2.2962679 0.0000000 0.1229876 0.0000000 -3.0423946 0.0000000 0.0021212 0.0000000 -2.7950080 23 Se -2.2962679 0.0000000 0.1229876 0.0000000 -3.0423946 0.0000000 0.0021212 0.0000000 -2.7950080 24 Se -2.2962679 0.0000000 -0.1229876 0.0000000 -3.0423946 0.0000000 -0.0021212 0.0000000 -2.7950080 25 Se -2.9957824 0.0000000 0.1048505 0.0000000 -3.0167281 0.0000000 0.1282909 0.0000000 -2.1676771 26 Se -2.9957824 0.0000000 -0.1048505 0.0000000 -3.0167281 0.0000000 -0.1282909 0.0000000 -2.1676771 27 Se -2.9957824 0.0000000 -0.1048505 0.0000000 -3.0167281 0.0000000 -0.1282909 0.0000000 -2.1676771 28 Se -2.9957824 0.0000000 0.1048505 0.0000000 -3.0167281 0.0000000 0.1282909 0.0000000 -2.1676771 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 2026-01-09 04:07:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:07:19]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.331267199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.104351230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.787858429999998 Atomic positions (fractional): 1 Sr 0.24286107956503 0.75000000000000 0.66413611538131 87.620 2 Sr 0.25713892043497 0.25000000000000 0.16413611538131 87.620 3 Sr 0.74286107956503 0.75000000000000 0.83586388461869 87.620 4 Sr 0.75713892043497 0.25000000000000 0.33586388461869 87.620 5 Dy 0.57006534758930 0.75000000000000 0.60855755912930 162.500 6 Dy 0.92993465241070 0.25000000000000 0.10855755912930 162.500 7 Dy 0.07006534758930 0.75000000000000 0.89144244087070 162.500 8 Dy 0.42993465241070 0.25000000000000 0.39144244087070 162.500 9 Dy 0.57919557817026 0.75000000000000 0.09909900655617 162.500 10 Dy 0.92080442182974 0.25000000000000 0.59909900655617 162.500 11 Dy 0.07919557817026 0.75000000000000 0.40090099344383 162.500 12 Dy 0.42080442182974 0.25000000000000 0.90090099344383 162.500 13 Se 0.58621171964372 0.75000000000000 0.41918199732401 78.960 14 Se 0.91378828035628 0.25000000000000 0.91918199732401 78.960 15 Se 0.08621171964372 0.75000000000000 0.08081800267599 78.960 16 Se 0.41378828035628 0.25000000000000 0.58081800267599 78.960 17 Se 0.97880835050184 0.75000000000000 0.71619717412537 78.960 18 Se 0.52119164949816 0.25000000000000 0.21619717412537 78.960 19 Se 0.47880835050184 0.75000000000000 0.78380282587463 78.960 20 Se 0.02119164949816 0.25000000000000 0.28380282587463 78.960 21 Se 0.86542714027398 0.75000000000000 0.47276864215294 78.960 22 Se 0.63457285972602 0.25000000000000 0.97276864215294 78.960 23 Se 0.36542714027397 0.75000000000000 0.02723135784706 78.960 24 Se 0.13457285972603 0.25000000000000 0.52723135784706 78.960 25 Se 0.79102696087320 0.75000000000000 0.17553512741645 78.960 26 Se 0.70897303912680 0.25000000000000 0.67553512741645 78.960 27 Se 0.29102696087320 0.75000000000000 0.32446487258355 78.960 28 Se 0.20897303912680 0.25000000000000 0.82446487258355 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.331267199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.417404919999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.787858429999998 Atomic positions (fractional): 1 Sr 0.24286107956503 0.18750000000000 0.66413611538131 87.620 > 1 2 Sr 0.24286107956503 0.43750000000000 0.66413611538131 87.620 > 1 3 Sr 0.24286107956503 0.68750000000000 0.66413611538131 87.620 > 1 4 Sr 0.24286107956503 0.93750000000000 0.66413611538131 87.620 > 1 5 Sr 0.25713892043497 0.06250000000000 0.16413611538131 87.620 > 5 6 Sr 0.25713892043497 0.31250000000000 0.16413611538131 87.620 > 5 7 Sr 0.25713892043497 0.56250000000000 0.16413611538131 87.620 > 5 8 Sr 0.25713892043497 0.81250000000000 0.16413611538131 87.620 > 5 9 Sr 0.74286107956503 0.18750000000000 0.83586388461869 87.620 > 9 10 Sr 0.74286107956503 0.43750000000000 0.83586388461869 87.620 > 9 11 Sr 0.74286107956503 0.68750000000000 0.83586388461869 87.620 > 9 12 Sr 0.74286107956503 0.93750000000000 0.83586388461869 87.620 > 9 13 Sr 0.75713892043497 0.06250000000000 0.33586388461869 87.620 > 13 14 Sr 0.75713892043497 0.31250000000000 0.33586388461869 87.620 > 13 15 Sr 0.75713892043497 0.56250000000000 0.33586388461869 87.620 > 13 16 Sr 0.75713892043497 0.81250000000000 0.33586388461869 87.620 > 13 17 Dy 0.57006534758930 0.18750000000000 0.60855755912930 162.500 > 17 18 Dy 0.57006534758930 0.43750000000000 0.60855755912930 162.500 > 17 19 Dy 0.57006534758930 0.68750000000000 0.60855755912930 162.500 > 17 20 Dy 0.57006534758930 0.93750000000000 0.60855755912930 162.500 > 17 21 Dy 0.92993465241070 0.06250000000000 0.10855755912930 162.500 > 21 22 Dy 0.92993465241070 0.31250000000000 0.10855755912930 162.500 > 21 23 Dy 0.92993465241070 0.56250000000000 0.10855755912930 162.500 > 21 24 Dy 0.92993465241070 0.81250000000000 0.10855755912930 162.500 > 21 25 Dy 0.07006534758930 0.18750000000000 0.89144244087070 162.500 > 25 26 Dy 0.07006534758930 0.43750000000000 0.89144244087070 162.500 > 25 27 Dy 0.07006534758930 0.68750000000000 0.89144244087070 162.500 > 25 28 Dy 0.07006534758930 0.93750000000000 0.89144244087070 162.500 > 25 29 Dy 0.42993465241070 0.06250000000000 0.39144244087070 162.500 > 29 30 Dy 0.42993465241070 0.31250000000000 0.39144244087070 162.500 > 29 31 Dy 0.42993465241070 0.56250000000000 0.39144244087070 162.500 > 29 32 Dy 0.42993465241070 0.81250000000000 0.39144244087070 162.500 > 29 33 Dy 0.57919557817026 0.18750000000000 0.09909900655617 162.500 > 33 34 Dy 0.57919557817026 0.43750000000000 0.09909900655617 162.500 > 33 35 Dy 0.57919557817026 0.68750000000000 0.09909900655617 162.500 > 33 36 Dy 0.57919557817026 0.93750000000000 0.09909900655617 162.500 > 33 37 Dy 0.92080442182974 0.06250000000000 0.59909900655617 162.500 > 37 38 Dy 0.92080442182974 0.31250000000000 0.59909900655617 162.500 > 37 39 Dy 0.92080442182974 0.56250000000000 0.59909900655617 162.500 > 37 40 Dy 0.92080442182974 0.81250000000000 0.59909900655617 162.500 > 37 41 Dy 0.07919557817026 0.18750000000000 0.40090099344383 162.500 > 41 42 Dy 0.07919557817026 0.43750000000000 0.40090099344383 162.500 > 41 43 Dy 0.07919557817026 0.68750000000000 0.40090099344383 162.500 > 41 44 Dy 0.07919557817026 0.93750000000000 0.40090099344383 162.500 > 41 45 Dy 0.42080442182974 0.06250000000000 0.90090099344383 162.500 > 45 46 Dy 0.42080442182974 0.31250000000000 0.90090099344383 162.500 > 45 47 Dy 0.42080442182974 0.56250000000000 0.90090099344383 162.500 > 45 48 Dy 0.42080442182974 0.81250000000000 0.90090099344383 162.500 > 45 49 Se 0.58621171964372 0.18750000000000 0.41918199732401 78.960 > 49 50 Se 0.58621171964372 0.43750000000000 0.41918199732401 78.960 > 49 51 Se 0.58621171964372 0.68750000000000 0.41918199732401 78.960 > 49 52 Se 0.58621171964372 0.93750000000000 0.41918199732401 78.960 > 49 53 Se 0.91378828035628 0.06250000000000 0.91918199732401 78.960 > 53 54 Se 0.91378828035628 0.31250000000000 0.91918199732401 78.960 > 53 55 Se 0.91378828035628 0.56250000000000 0.91918199732401 78.960 > 53 56 Se 0.91378828035628 0.81250000000000 0.91918199732401 78.960 > 53 57 Se 0.08621171964372 0.18750000000000 0.08081800267599 78.960 > 57 58 Se 0.08621171964372 0.43750000000000 0.08081800267599 78.960 > 57 59 Se 0.08621171964372 0.68750000000000 0.08081800267599 78.960 > 57 60 Se 0.08621171964372 0.93750000000000 0.08081800267599 78.960 > 57 61 Se 0.41378828035628 0.06250000000000 0.58081800267599 78.960 > 61 62 Se 0.41378828035628 0.31250000000000 0.58081800267599 78.960 > 61 63 Se 0.41378828035628 0.56250000000000 0.58081800267599 78.960 > 61 64 Se 0.41378828035628 0.81250000000000 0.58081800267599 78.960 > 61 65 Se 0.97880835050184 0.18750000000000 0.71619717412537 78.960 > 65 66 Se 0.97880835050184 0.43750000000000 0.71619717412537 78.960 > 65 67 Se 0.97880835050184 0.68750000000000 0.71619717412537 78.960 > 65 68 Se 0.97880835050184 0.93750000000000 0.71619717412537 78.960 > 65 69 Se 0.52119164949816 0.06250000000000 0.21619717412537 78.960 > 69 70 Se 0.52119164949816 0.31250000000000 0.21619717412537 78.960 > 69 71 Se 0.52119164949816 0.56250000000000 0.21619717412537 78.960 > 69 72 Se 0.52119164949816 0.81250000000000 0.21619717412537 78.960 > 69 73 Se 0.47880835050184 0.18750000000000 0.78380282587463 78.960 > 73 74 Se 0.47880835050184 0.43750000000000 0.78380282587463 78.960 > 73 75 Se 0.47880835050184 0.68750000000000 0.78380282587463 78.960 > 73 76 Se 0.47880835050184 0.93750000000000 0.78380282587463 78.960 > 73 77 Se 0.02119164949816 0.06250000000000 0.28380282587463 78.960 > 77 78 Se 0.02119164949816 0.31250000000000 0.28380282587463 78.960 > 77 79 Se 0.02119164949816 0.56250000000000 0.28380282587463 78.960 > 77 80 Se 0.02119164949816 0.81250000000000 0.28380282587463 78.960 > 77 81 Se 0.86542714027398 0.18750000000000 0.47276864215294 78.960 > 81 82 Se 0.86542714027398 0.43750000000000 0.47276864215294 78.960 > 81 83 Se 0.86542714027398 0.68750000000000 0.47276864215294 78.960 > 81 84 Se 0.86542714027398 0.93750000000000 0.47276864215294 78.960 > 81 85 Se 0.63457285972602 0.06250000000000 0.97276864215294 78.960 > 85 86 Se 0.63457285972602 0.31250000000000 0.97276864215294 78.960 > 85 87 Se 0.63457285972602 0.56250000000000 0.97276864215294 78.960 > 85 88 Se 0.63457285972602 0.81250000000000 0.97276864215294 78.960 > 85 89 Se 0.36542714027397 0.18750000000000 0.02723135784706 78.960 > 89 90 Se 0.36542714027397 0.43750000000000 0.02723135784706 78.960 > 89 91 Se 0.36542714027397 0.68750000000000 0.02723135784706 78.960 > 89 92 Se 0.36542714027397 0.93750000000000 0.02723135784706 78.960 > 89 93 Se 0.13457285972603 0.06250000000000 0.52723135784706 78.960 > 93 94 Se 0.13457285972603 0.31250000000000 0.52723135784706 78.960 > 93 95 Se 0.13457285972603 0.56250000000000 0.52723135784706 78.960 > 93 96 Se 0.13457285972603 0.81250000000000 0.52723135784706 78.960 > 93 97 Se 0.79102696087320 0.18750000000000 0.17553512741645 78.960 > 97 98 Se 0.79102696087320 0.43750000000000 0.17553512741645 78.960 > 97 99 Se 0.79102696087320 0.68750000000000 0.17553512741645 78.960 > 97 100 Se 0.79102696087320 0.93750000000000 0.17553512741645 78.960 > 97 101 Se 0.70897303912680 0.06250000000000 0.67553512741645 78.960 > 101 102 Se 0.70897303912680 0.31250000000000 0.67553512741645 78.960 > 101 103 Se 0.70897303912680 0.56250000000000 0.67553512741645 78.960 > 101 104 Se 0.70897303912680 0.81250000000000 0.67553512741645 78.960 > 101 105 Se 0.29102696087320 0.18750000000000 0.32446487258355 78.960 > 105 106 Se 0.29102696087320 0.43750000000000 0.32446487258355 78.960 > 105 107 Se 0.29102696087320 0.68750000000000 0.32446487258355 78.960 > 105 108 Se 0.29102696087320 0.93750000000000 0.32446487258355 78.960 > 105 109 Se 0.20897303912680 0.06250000000000 0.82446487258355 78.960 > 109 110 Se 0.20897303912680 0.31250000000000 0.82446487258355 78.960 > 109 111 Se 0.20897303912680 0.56250000000000 0.82446487258355 78.960 > 109 112 Se 0.20897303912680 0.81250000000000 0.82446487258355 78.960 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.2183720 0.0000000 0.0000000 0.0000000 8.0750695 0.0000000 0.0000000 0.0000000 7.6025942 -------------------------- Born effective charges -------------------------- 1 Sr 2.8848689 0.0000000 0.0007738 0.0000000 2.4701101 0.0000000 0.1547116 0.0000000 2.6802967 2 Sr 2.8848689 0.0000000 -0.0007738 0.0000000 2.4701101 0.0000000 -0.1547116 0.0000000 2.6802967 3 Sr 2.8848689 0.0000000 -0.0007738 0.0000000 2.4701101 0.0000000 -0.1547116 0.0000000 2.6802967 4 Sr 2.8848689 0.0000000 0.0007738 0.0000000 2.4701101 0.0000000 0.1547116 0.0000000 2.6802967 5 Dy 3.3925557 0.0000000 0.2474651 0.0000000 4.4851953 0.0000000 0.0918128 0.0000000 4.4326928 6 Dy 3.3925557 0.0000000 -0.2474651 0.0000000 4.4851953 0.0000000 -0.0918128 0.0000000 4.4326928 7 Dy 3.3925557 0.0000000 -0.2474651 0.0000000 4.4851953 0.0000000 -0.0918128 0.0000000 4.4326928 8 Dy 3.3925557 0.0000000 0.2474651 0.0000000 4.4851953 0.0000000 0.0918128 0.0000000 4.4326928 9 Dy 3.4368768 0.0000000 0.4304360 0.0000000 4.7728571 0.0000000 0.2560137 0.0000000 3.7886963 10 Dy 3.4368768 0.0000000 -0.4304360 0.0000000 4.7728571 0.0000000 -0.2560137 0.0000000 3.7886963 11 Dy 3.4368768 0.0000000 -0.4304360 0.0000000 4.7728571 0.0000000 -0.2560137 0.0000000 3.7886963 12 Dy 3.4368768 0.0000000 0.4304360 0.0000000 4.7728571 0.0000000 0.2560137 0.0000000 3.7886963 13 Se -2.3839741 0.0000000 0.0708470 0.0000000 -2.9509788 0.0000000 -0.1653889 0.0000000 -2.4508645 14 Se -2.3839741 0.0000000 -0.0708470 0.0000000 -2.9509788 0.0000000 0.1653889 0.0000000 -2.4508645 15 Se -2.3839741 0.0000000 -0.0708470 0.0000000 -2.9509788 0.0000000 0.1653889 0.0000000 -2.4508645 16 Se -2.3839741 0.0000000 0.0708470 0.0000000 -2.9509788 0.0000000 -0.1653889 0.0000000 -2.4508645 17 Se -2.0382771 0.0000000 -0.5210038 0.0000000 -2.7180610 0.0000000 -0.6680092 0.0000000 -3.4881363 18 Se -2.0382771 0.0000000 0.5210038 0.0000000 -2.7180610 0.0000000 0.6680092 0.0000000 -3.4881363 19 Se -2.0382771 0.0000000 0.5210038 0.0000000 -2.7180610 0.0000000 0.6680092 0.0000000 -3.4881363 20 Se -2.0382771 0.0000000 -0.5210038 0.0000000 -2.7180610 0.0000000 -0.6680092 0.0000000 -3.4881363 21 Se -2.2962679 0.0000000 -0.1229876 0.0000000 -3.0423946 0.0000000 -0.0021212 0.0000000 -2.7950080 22 Se -2.2962679 0.0000000 0.1229876 0.0000000 -3.0423946 0.0000000 0.0021212 0.0000000 -2.7950080 23 Se -2.2962679 0.0000000 0.1229876 0.0000000 -3.0423946 0.0000000 0.0021212 0.0000000 -2.7950080 24 Se -2.2962679 0.0000000 -0.1229876 0.0000000 -3.0423946 0.0000000 -0.0021212 0.0000000 -2.7950080 25 Se -2.9957824 0.0000000 0.1048505 0.0000000 -3.0167281 0.0000000 0.1282909 0.0000000 -2.1676771 26 Se -2.9957824 0.0000000 -0.1048505 0.0000000 -3.0167281 0.0000000 -0.1282909 0.0000000 -2.1676771 27 Se -2.9957824 0.0000000 -0.1048505 0.0000000 -3.0167281 0.0000000 -0.1282909 0.0000000 -2.1676771 28 Se -2.9957824 0.0000000 0.1048505 0.0000000 -3.0167281 0.0000000 0.1282909 0.0000000 -2.1676771 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 12 3 ] 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: 0.46, Number of G-points: 293, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.855 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 1.139 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.352 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.218 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.726 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.849 ( 0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.243 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.383 ( 0.000 0.000 0.000) 0.000 4.387 ( 0.000 0.000 0.000) 0.000 4.421 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 4.580 ( 0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.829 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 5.007 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.289 ( 0.000 0.000 0.000) 0.000 5.320 ( 0.000 0.000 0.000) 0.000 5.391 ( 0.000 0.000 0.000) 0.000 5.409 ( 0.000 0.000 0.000) 0.000 5.654 ( 0.000 0.000 0.000) 0.000 5.799 ( 0.000 0.000 0.000) 0.000 5.991 ( 0.000 0.000 0.000) 0.000 6.133 ( 0.000 0.000 0.000) 0.000 6.212 ( 0.000 0.000 0.000) 0.000 6.466 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 16.176 0.000 0.000) 16.176 0.412 ( 19.644 0.000 0.000) 19.644 0.577 ( 27.165 0.000 0.000) 27.165 0.864 ( -7.891 0.000 0.000) 7.891 1.019 ( 13.625 0.000 0.000) 13.625 1.049 ( -9.258 0.000 0.000) 9.258 1.187 ( -2.726 0.000 0.000) 2.726 1.339 ( 0.057 0.000 0.000) 0.057 1.378 ( 2.478 0.000 0.000) 2.478 1.386 ( -6.161 0.000 0.000) 6.161 1.422 ( -3.276 0.000 0.000) 3.276 1.429 ( -0.717 0.000 0.000) 0.717 1.589 ( -3.749 0.000 0.000) 3.749 1.717 ( 1.574 0.000 0.000) 1.574 1.730 ( -7.025 0.000 0.000) 7.025 1.744 ( 0.184 0.000 0.000) 0.184 1.893 ( 3.100 0.000 0.000) 3.100 1.943 ( -0.121 0.000 0.000) 0.121 1.996 ( 1.778 0.000 0.000) 1.778 2.097 ( -9.349 0.000 0.000) 9.349 2.312 ( 8.639 0.000 0.000) 8.639 2.356 ( -0.057 0.000 0.000) 0.057 2.451 ( -2.142 0.000 0.000) 2.142 2.462 ( 1.865 0.000 0.000) 1.865 2.503 ( 2.461 0.000 0.000) 2.461 2.557 ( -1.816 0.000 0.000) 1.816 2.558 ( 1.097 0.000 0.000) 1.097 2.610 ( -3.857 0.000 0.000) 3.857 2.614 ( -1.955 0.000 0.000) 1.955 2.657 ( 2.493 0.000 0.000) 2.493 2.691 ( 1.932 0.000 0.000) 1.932 3.013 ( -11.895 0.000 0.000) 11.895 3.071 ( -7.516 0.000 0.000) 7.516 3.136 ( -6.021 0.000 0.000) 6.021 3.264 ( -0.950 0.000 0.000) 0.950 3.272 ( -3.099 0.000 0.000) 3.099 3.416 ( 4.587 0.000 0.000) 4.587 3.608 ( -3.551 0.000 0.000) 3.551 3.694 ( 3.203 0.000 0.000) 3.203 3.694 ( 10.296 0.000 0.000) 10.296 3.747 ( 2.043 0.000 0.000) 2.043 3.779 ( 1.609 0.000 0.000) 1.609 3.866 ( -5.026 0.000 0.000) 5.026 3.880 ( -2.396 0.000 0.000) 2.396 3.886 ( -3.607 0.000 0.000) 3.607 3.926 ( 0.429 0.000 0.000) 0.429 3.970 ( 1.216 0.000 0.000) 1.216 3.989 ( 1.016 0.000 0.000) 1.016 3.994 ( -0.460 0.000 0.000) 0.460 4.021 ( -0.418 0.000 0.000) 0.418 4.047 ( 6.806 0.000 0.000) 6.806 4.104 ( 3.446 0.000 0.000) 3.446 4.106 ( 5.484 0.000 0.000) 5.484 4.187 ( -0.180 0.000 0.000) 0.180 4.195 ( -0.377 0.000 0.000) 0.377 4.222 ( -1.825 0.000 0.000) 1.825 4.225 ( 4.143 0.000 0.000) 4.143 4.282 ( -0.977 0.000 0.000) 0.977 4.344 ( 2.335 0.000 0.000) 2.335 4.351 ( 0.721 0.000 0.000) 0.721 4.357 ( -0.555 0.000 0.000) 0.555 4.379 ( -0.415 0.000 0.000) 0.415 4.382 ( 0.074 0.000 0.000) 0.074 4.385 ( -0.278 0.000 0.000) 0.278 4.386 ( -0.098 0.000 0.000) 0.098 4.456 ( 1.308 0.000 0.000) 1.308 4.582 ( 2.581 0.000 0.000) 2.581 4.701 ( 3.427 0.000 0.000) 3.427 4.831 ( 0.213 0.000 0.000) 0.213 4.844 ( 4.859 0.000 0.000) 4.859 4.976 ( 1.761 0.000 0.000) 1.761 4.994 ( -1.219 0.000 0.000) 1.219 5.193 ( -7.002 0.000 0.000) 7.002 5.212 ( -4.985 0.000 0.000) 4.985 5.281 ( -5.762 0.000 0.000) 5.762 5.288 ( -2.628 0.000 0.000) 2.628 5.530 ( 6.393 0.000 0.000) 6.393 5.695 ( 3.156 0.000 0.000) 3.156 5.770 ( -4.207 0.000 0.000) 4.207 5.793 ( -1.569 0.000 0.000) 1.569 6.136 ( 0.308 0.000 0.000) 0.308 6.163 ( -0.878 0.000 0.000) 0.878 6.256 ( 3.602 0.000 0.000) 3.602 6.428 ( -3.447 0.000 0.000) 3.447 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -13.072 0.000 0.000) 13.072 0.643 ( 13.072 0.000 0.000) 13.072 0.781 ( -16.350 0.000 0.000) 16.350 0.781 ( 16.350 0.000 0.000) 16.350 1.058 ( -17.369 0.000 0.000) 17.369 1.058 ( 17.369 0.000 0.000) 17.369 1.233 ( -3.551 0.000 0.000) 3.551 1.233 ( 3.551 0.000 0.000) 3.551 1.366 ( -2.103 0.000 0.000) 2.103 1.366 ( 2.103 0.000 0.000) 2.103 1.477 ( -13.263 0.000 0.000) 13.263 1.477 ( 13.263 0.000 0.000) 13.263 1.492 ( -5.197 0.000 0.000) 5.197 1.492 ( 5.197 0.000 0.000) 5.197 1.741 ( -0.640 0.000 0.000) 0.640 1.741 ( 0.640 0.000 0.000) 0.640 1.927 ( -0.636 0.000 0.000) 0.636 1.927 ( 0.636 0.000 0.000) 0.636 2.022 ( -0.038 0.000 0.000) 0.038 2.022 ( 0.038 0.000 0.000) 0.038 2.391 ( -2.989 0.000 0.000) 2.989 2.391 ( 2.989 0.000 0.000) 2.989 2.493 ( -6.726 0.000 0.000) 6.726 2.493 ( 6.726 0.000 0.000) 6.726 2.510 ( -2.612 0.000 0.000) 2.612 2.510 ( 2.612 0.000 0.000) 2.612 2.562 ( -2.997 0.000 0.000) 2.997 2.562 ( 2.997 0.000 0.000) 2.997 2.625 ( -5.289 0.000 0.000) 5.289 2.625 ( 5.289 0.000 0.000) 5.289 2.812 ( -7.691 0.000 0.000) 7.691 2.812 ( 7.691 0.000 0.000) 7.691 2.988 ( -3.449 0.000 0.000) 3.449 2.988 ( 3.449 0.000 0.000) 3.449 3.264 ( -0.068 0.000 0.000) 0.068 3.264 ( 0.068 0.000 0.000) 0.068 3.518 ( -5.074 0.000 0.000) 5.074 3.518 ( 5.074 0.000 0.000) 5.074 3.771 ( -4.112 0.000 0.000) 4.112 3.771 ( 4.112 0.000 0.000) 4.112 3.798 ( -1.991 0.000 0.000) 1.991 3.798 ( 1.991 0.000 0.000) 1.991 3.836 ( -0.994 0.000 0.000) 0.994 3.836 ( 0.994 0.000 0.000) 0.994 3.860 ( -5.694 0.000 0.000) 5.694 3.860 ( 5.694 0.000 0.000) 5.694 3.986 ( -0.385 0.000 0.000) 0.385 3.986 ( 0.385 0.000 0.000) 0.385 4.009 ( -0.755 0.000 0.000) 0.755 4.009 ( 0.755 0.000 0.000) 0.755 4.171 ( -3.027 0.000 0.000) 3.027 4.171 ( 3.027 0.000 0.000) 3.027 4.187 ( -0.234 0.000 0.000) 0.234 4.187 ( 0.234 0.000 0.000) 0.234 4.197 ( -0.909 0.000 0.000) 0.909 4.197 ( 0.909 0.000 0.000) 0.909 4.251 ( -5.047 0.000 0.000) 5.047 4.251 ( 5.047 0.000 0.000) 5.047 4.315 ( -3.363 0.000 0.000) 3.363 4.315 ( 3.363 0.000 0.000) 3.363 4.367 ( -0.729 0.000 0.000) 0.729 4.367 ( 0.729 0.000 0.000) 0.729 4.384 ( -0.124 0.000 0.000) 0.124 4.384 ( 0.124 0.000 0.000) 0.124 4.434 ( -3.353 0.000 0.000) 3.353 4.434 ( 3.353 0.000 0.000) 3.353 4.725 ( -3.903 0.000 0.000) 3.903 4.725 ( 3.903 0.000 0.000) 3.903 4.860 ( -4.059 0.000 0.000) 4.059 4.860 ( 4.059 0.000 0.000) 4.059 4.989 ( -1.011 0.000 0.000) 1.011 4.989 ( 1.011 0.000 0.000) 1.011 5.119 ( -2.515 0.000 0.000) 2.515 5.119 ( 2.515 0.000 0.000) 2.515 5.230 ( -1.630 0.000 0.000) 1.630 5.230 ( 1.630 0.000 0.000) 1.630 5.657 ( -6.157 0.000 0.000) 6.157 5.657 ( 6.157 0.000 0.000) 6.157 5.755 ( -2.503 0.000 0.000) 2.503 5.755 ( 2.503 0.000 0.000) 2.503 6.146 ( -0.672 0.000 0.000) 0.672 6.146 ( 0.672 0.000 0.000) 0.672 6.342 ( -4.595 0.000 0.000) 4.595 6.342 ( 4.595 0.000 0.000) 4.595 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 0.000 20.613 0.000) 20.613 0.478 ( 0.000 23.270 0.000) 23.270 0.840 ( 0.000 39.705 0.000) 39.705 0.917 ( 0.000 6.130 0.000) 6.130 0.970 ( 0.000 6.651 0.000) 6.651 1.281 ( 0.000 3.685 0.000) 3.685 1.289 ( 0.000 12.455 0.000) 12.455 1.407 ( 0.000 3.205 0.000) 3.205 1.436 ( 0.000 5.421 0.000) 5.421 1.449 ( 0.000 5.159 0.000) 5.159 1.531 ( 0.000 7.324 0.000) 7.324 1.544 ( 0.000 8.908 0.000) 8.908 1.568 ( 0.000 -4.874 0.000) 4.874 1.728 ( 0.000 8.231 0.000) 8.231 1.864 ( 0.000 1.092 0.000) 1.092 1.868 ( 0.000 12.627 0.000) 12.627 1.950 ( 0.000 2.181 0.000) 2.181 2.006 ( 0.000 1.718 0.000) 1.718 2.037 ( 0.000 16.796 0.000) 16.796 2.095 ( 0.000 -9.132 0.000) 9.132 2.247 ( 0.000 3.746 0.000) 3.746 2.380 ( 0.000 -4.116 0.000) 4.116 2.402 ( 0.000 2.660 0.000) 2.660 2.438 ( 0.000 -1.382 0.000) 1.382 2.494 ( 0.000 1.579 0.000) 1.579 2.512 ( 0.000 -2.254 0.000) 2.254 2.629 ( 0.000 -2.817 0.000) 2.817 2.663 ( 0.000 8.914 0.000) 8.914 2.709 ( 0.000 15.508 0.000) 15.508 2.720 ( 0.000 6.558 0.000) 6.558 2.729 ( 0.000 3.311 0.000) 3.311 2.945 ( 0.000 1.385 0.000) 1.385 3.097 ( 0.000 -3.520 0.000) 3.520 3.199 ( 0.000 -1.392 0.000) 1.392 3.260 ( 0.000 -4.266 0.000) 4.266 3.263 ( 0.000 -4.960 0.000) 4.960 3.436 ( 0.000 0.954 0.000) 0.954 3.469 ( 0.000 -1.214 0.000) 1.214 3.573 ( 0.000 -6.338 0.000) 6.338 3.628 ( 0.000 -2.710 0.000) 2.710 3.824 ( 0.000 7.290 0.000) 7.290 3.825 ( 0.000 -1.949 0.000) 1.949 3.842 ( 0.000 6.328 0.000) 6.328 3.922 ( 0.000 -1.564 0.000) 1.564 3.929 ( 0.000 -3.494 0.000) 3.494 3.953 ( 0.000 -0.100 0.000) 0.100 3.970 ( 0.000 -2.195 0.000) 2.195 4.025 ( 0.000 5.986 0.000) 5.986 4.045 ( 0.000 7.618 0.000) 7.618 4.074 ( 0.000 4.989 0.000) 4.989 4.091 ( 0.000 -2.870 0.000) 2.870 4.113 ( 0.000 5.059 0.000) 5.059 4.121 ( 0.000 7.381 0.000) 7.381 4.127 ( 0.000 6.256 0.000) 6.256 4.222 ( 0.000 -0.041 0.000) 0.041 4.258 ( 0.000 4.367 0.000) 4.367 4.272 ( 0.000 5.999 0.000) 5.999 4.298 ( 0.000 -2.953 0.000) 2.953 4.322 ( 0.000 3.816 0.000) 3.816 4.344 ( 0.000 0.202 0.000) 0.202 4.403 ( 0.000 -0.032 0.000) 0.032 4.426 ( 0.000 3.836 0.000) 3.836 4.433 ( 0.000 4.939 0.000) 4.939 4.495 ( 0.000 6.647 0.000) 6.647 4.520 ( 0.000 0.727 0.000) 0.727 4.553 ( 0.000 7.397 0.000) 7.397 4.558 ( 0.000 -2.028 0.000) 2.028 4.779 ( 0.000 -0.624 0.000) 0.624 4.811 ( 0.000 -1.144 0.000) 1.144 4.820 ( 0.000 -0.804 0.000) 0.804 4.949 ( 0.000 -0.276 0.000) 0.276 4.977 ( 0.000 -2.795 0.000) 2.795 5.256 ( 0.000 -3.036 0.000) 3.036 5.264 ( 0.000 -2.020 0.000) 2.020 5.281 ( 0.000 -3.474 0.000) 3.474 5.354 ( 0.000 -3.093 0.000) 3.093 5.390 ( 0.000 -1.871 0.000) 1.871 5.585 ( 0.000 -6.193 0.000) 6.193 5.745 ( 0.000 -5.220 0.000) 5.220 5.956 ( 0.000 -2.950 0.000) 2.950 6.083 ( 0.000 -4.651 0.000) 4.651 6.128 ( 0.000 -5.619 0.000) 5.619 6.220 ( 0.000 -0.578 0.000) 0.578 6.387 ( 0.000 -7.235 0.000) 7.235 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 13.668 12.604 0.000) 18.592 0.580 ( 8.729 18.376 0.000) 20.344 0.932 ( -3.280 8.831 0.000) 9.420 0.963 ( 7.290 19.555 0.000) 20.870 1.109 ( 16.035 15.204 0.000) 22.097 1.181 ( -10.584 9.465 0.000) 14.199 1.237 ( -2.272 5.042 0.000) 5.531 1.388 ( -1.351 4.835 0.000) 5.020 1.431 ( -2.386 4.011 0.000) 4.667 1.452 ( -0.118 4.464 0.000) 4.466 1.510 ( -1.747 9.433 0.000) 9.593 1.529 ( 0.423 7.393 0.000) 7.406 1.617 ( 1.874 -0.938 0.000) 2.095 1.695 ( -2.792 9.197 0.000) 9.612 1.843 ( -1.992 8.955 0.000) 9.174 1.859 ( -2.040 2.225 0.000) 3.019 1.974 ( 2.089 3.212 0.000) 3.832 2.015 ( 1.235 3.387 0.000) 3.605 2.024 ( -0.737 12.250 0.000) 12.272 2.049 ( -3.170 -1.380 0.000) 3.458 2.319 ( 6.249 0.777 0.000) 6.297 2.383 ( 0.667 -3.611 0.000) 3.672 2.397 ( 0.174 3.783 0.000) 3.787 2.426 ( -0.574 -0.566 0.000) 0.806 2.478 ( -3.017 -2.954 0.000) 4.222 2.580 ( -0.768 -3.123 0.000) 3.216 2.612 ( 2.363 -3.061 0.000) 3.867 2.645 ( -2.626 9.883 0.000) 10.226 2.650 ( -2.919 2.322 0.000) 3.729 2.686 ( 0.571 9.591 0.000) 9.608 2.795 ( 5.066 9.137 0.000) 10.447 2.969 ( -1.261 -1.848 0.000) 2.237 2.996 ( -9.413 -2.244 0.000) 9.677 3.124 ( -4.807 0.916 0.000) 4.894 3.221 ( -1.408 -2.615 0.000) 2.970 3.260 ( -3.679 -0.877 0.000) 3.782 3.376 ( 3.106 -2.538 0.000) 4.011 3.544 ( -2.939 -5.142 0.000) 5.923 3.629 ( 7.999 -4.283 0.000) 9.073 3.646 ( 1.907 -2.233 0.000) 2.936 3.788 ( -3.804 0.559 0.000) 3.845 3.817 ( -4.244 -4.879 0.000) 6.467 3.855 ( 2.146 4.468 0.000) 4.957 3.902 ( 0.960 4.936 0.000) 5.029 3.932 ( 5.787 -1.405 0.000) 5.955 3.979 ( -3.054 5.779 0.000) 6.537 4.022 ( 0.640 3.913 0.000) 3.965 4.056 ( 5.164 -1.449 0.000) 5.363 4.056 ( 2.330 5.253 0.000) 5.746 4.072 ( 1.106 6.650 0.000) 6.741 4.118 ( 0.073 7.517 0.000) 7.517 4.120 ( 0.372 4.847 0.000) 4.861 4.145 ( 3.305 -1.845 0.000) 3.785 4.176 ( 2.387 2.150 0.000) 3.213 4.232 ( -0.271 2.894 0.000) 2.906 4.267 ( -0.330 5.717 0.000) 5.727 4.300 ( 2.126 2.284 0.000) 3.120 4.316 ( 1.088 -2.818 0.000) 3.021 4.319 ( 0.103 -0.041 0.000) 0.111 4.346 ( -3.191 -0.313 0.000) 3.206 4.383 ( 4.000 2.315 0.000) 4.622 4.433 ( -0.669 5.239 0.000) 5.281 4.435 ( -0.269 3.672 0.000) 3.682 4.485 ( -2.596 6.175 0.000) 6.699 4.504 ( -1.788 7.663 0.000) 7.869 4.533 ( -1.854 5.229 0.000) 5.548 4.570 ( 3.243 0.836 0.000) 3.349 4.735 ( -1.447 2.405 0.000) 2.807 4.829 ( 0.936 -0.173 0.000) 0.952 4.833 ( 4.448 -0.898 0.000) 4.538 4.972 ( 1.652 -0.108 0.000) 1.656 4.973 ( -1.277 -2.232 0.000) 2.572 5.171 ( -6.176 -1.858 0.000) 6.450 5.197 ( -4.500 -1.339 0.000) 4.695 5.245 ( -5.857 -3.208 0.000) 6.678 5.256 ( -2.449 -2.977 0.000) 3.854 5.507 ( 6.441 -2.435 0.000) 6.886 5.637 ( 4.201 -4.930 0.000) 6.477 5.717 ( -2.742 -5.607 0.000) 6.241 5.863 ( -7.230 3.423 0.000) 7.999 6.080 ( -0.277 -5.132 0.000) 5.140 6.090 ( -1.774 -5.672 0.000) 5.943 6.215 ( 2.140 -3.517 0.000) 4.117 6.355 ( -2.977 -6.774 0.000) 7.399 ======================= Grid point 7 (6/42) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -8.178 11.834 0.000) 14.385 0.771 ( 8.178 11.834 0.000) 14.385 0.895 ( -15.641 7.451 0.000) 17.325 0.895 ( 15.641 7.451 0.000) 17.325 1.159 ( -8.706 7.979 0.000) 11.809 1.159 ( 8.706 7.979 0.000) 11.809 1.323 ( -1.855 9.574 0.000) 9.752 1.323 ( 1.855 9.574 0.000) 9.752 1.431 ( -0.514 5.415 0.000) 5.439 1.431 ( 0.514 5.415 0.000) 5.439 1.559 ( -7.633 8.653 0.000) 11.539 1.559 ( 7.633 8.653 0.000) 11.539 1.594 ( -5.885 8.351 0.000) 10.216 1.594 ( 5.885 8.351 0.000) 10.216 1.807 ( -0.550 5.247 0.000) 5.276 1.807 ( 0.550 5.247 0.000) 5.276 2.009 ( -1.252 3.823 0.000) 4.023 2.009 ( 1.252 3.823 0.000) 4.023 2.034 ( -0.251 5.957 0.000) 5.963 2.034 ( 0.251 5.957 0.000) 5.963 2.405 ( -2.888 -4.739 0.000) 5.550 2.405 ( 2.888 -4.739 0.000) 5.550 2.413 ( -0.771 1.444 0.000) 1.637 2.413 ( 0.771 1.444 0.000) 1.637 2.480 ( -6.991 -1.196 0.000) 7.092 2.480 ( 6.991 -1.196 0.000) 7.092 2.611 ( -0.185 4.296 0.000) 4.300 2.611 ( 0.185 4.296 0.000) 4.300 2.691 ( -1.871 2.878 0.000) 3.433 2.691 ( 1.871 2.878 0.000) 3.433 2.883 ( -0.478 5.387 0.000) 5.408 2.883 ( 0.478 5.387 0.000) 5.408 2.959 ( -7.405 0.906 0.000) 7.460 2.959 ( 7.405 0.906 0.000) 7.460 3.229 ( -1.044 -1.826 0.000) 2.104 3.229 ( 1.044 -1.826 0.000) 2.104 3.463 ( -4.619 -4.033 0.000) 6.132 3.463 ( 4.619 -4.033 0.000) 6.132 3.705 ( -3.733 -2.230 0.000) 4.349 3.705 ( 3.733 -2.230 0.000) 4.349 3.749 ( -3.760 -5.995 0.000) 7.077 3.749 ( 3.760 -5.995 0.000) 7.077 3.911 ( -3.086 5.556 0.000) 6.356 3.911 ( 3.086 5.556 0.000) 6.356 3.941 ( -1.943 6.182 0.000) 6.480 3.941 ( 1.943 6.182 0.000) 6.480 4.066 ( -1.451 3.863 0.000) 4.126 4.066 ( 1.451 3.863 0.000) 4.126 4.114 ( -1.064 4.129 0.000) 4.264 4.114 ( 1.064 4.129 0.000) 4.264 4.131 ( -0.155 -1.000 0.000) 1.012 4.131 ( 0.155 -1.000 0.000) 1.012 4.201 ( -0.440 1.824 0.000) 1.876 4.201 ( 0.440 1.824 0.000) 1.876 4.243 ( -3.944 1.882 0.000) 4.370 4.243 ( 3.944 1.882 0.000) 4.370 4.275 ( -1.680 3.494 0.000) 3.877 4.275 ( 1.680 3.494 0.000) 3.877 4.345 ( -0.475 2.227 0.000) 2.277 4.345 ( 0.475 2.227 0.000) 2.277 4.412 ( -0.580 3.459 0.000) 3.507 4.412 ( 0.580 3.459 0.000) 3.507 4.437 ( -1.201 5.677 0.000) 5.802 4.437 ( 1.201 5.677 0.000) 5.802 4.502 ( -0.665 6.462 0.000) 6.496 4.502 ( 0.665 6.462 0.000) 6.496 4.701 ( -5.357 -1.857 0.000) 5.670 4.701 ( 5.357 -1.857 0.000) 5.670 4.863 ( -2.638 0.403 0.000) 2.668 4.863 ( 2.638 0.403 0.000) 2.668 4.970 ( -2.201 -1.761 0.000) 2.819 4.970 ( 2.201 -1.761 0.000) 2.819 5.115 ( -2.203 -0.189 0.000) 2.211 5.115 ( 2.203 -0.189 0.000) 2.211 5.200 ( -1.950 -2.817 0.000) 3.426 5.200 ( 1.950 -2.817 0.000) 3.426 5.631 ( -5.601 -4.035 0.000) 6.902 5.631 ( 5.601 -4.035 0.000) 6.902 5.733 ( -5.353 -0.621 0.000) 5.389 5.733 ( 5.353 -0.621 0.000) 5.389 6.076 ( -0.013 -6.131 0.000) 6.131 6.076 ( 0.013 -6.131 0.000) 6.131 6.281 ( -3.835 -5.590 0.000) 6.779 6.281 ( 3.835 -5.590 0.000) 6.779 ======================= Grid point 10 (7/42) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 0.000 19.516 0.000) 19.516 0.936 ( 0.000 21.552 0.000) 21.552 1.073 ( 0.000 9.132 0.000) 9.132 1.152 ( 0.000 10.324 0.000) 10.324 1.394 ( 0.000 7.274 0.000) 7.274 1.457 ( 0.000 2.718 0.000) 2.718 1.510 ( 0.000 -1.039 0.000) 1.039 1.537 ( 0.000 10.376 0.000) 10.376 1.541 ( 0.000 5.421 0.000) 5.421 1.576 ( 0.000 27.766 0.000) 27.766 1.613 ( 0.000 8.636 0.000) 8.636 1.717 ( 0.000 14.202 0.000) 14.202 1.732 ( 0.000 8.898 0.000) 8.898 1.868 ( 0.000 0.334 0.000) 0.334 1.926 ( 0.000 5.497 0.000) 5.497 2.001 ( 0.000 4.534 0.000) 4.534 2.003 ( 0.000 2.425 0.000) 2.425 2.059 ( 0.000 3.810 0.000) 3.810 2.179 ( 0.000 12.350 0.000) 12.350 2.297 ( 0.000 -3.816 0.000) 3.816 2.335 ( 0.000 4.138 0.000) 4.138 2.374 ( 0.000 10.015 0.000) 10.015 2.430 ( 0.000 -1.717 0.000) 1.717 2.441 ( 0.000 6.851 0.000) 6.851 2.504 ( 0.000 1.465 0.000) 1.465 2.554 ( 0.000 6.364 0.000) 6.364 2.617 ( 0.000 3.317 0.000) 3.317 2.811 ( 0.000 3.123 0.000) 3.123 2.849 ( 0.000 8.802 0.000) 8.802 2.866 ( 0.000 8.768 0.000) 8.768 3.037 ( 0.000 -1.042 0.000) 1.042 3.045 ( 0.000 15.956 0.000) 15.956 3.073 ( 0.000 11.234 0.000) 11.234 3.137 ( 0.000 -7.636 0.000) 7.636 3.144 ( 0.000 -4.990 0.000) 4.990 3.186 ( 0.000 0.858 0.000) 0.858 3.418 ( 0.000 -8.379 0.000) 8.379 3.472 ( 0.000 2.462 0.000) 2.462 3.489 ( 0.000 3.348 0.000) 3.348 3.554 ( 0.000 -4.483 0.000) 4.483 3.774 ( 0.000 -3.145 0.000) 3.145 3.832 ( 0.000 -5.917 0.000) 5.917 3.868 ( 0.000 -3.812 0.000) 3.812 3.873 ( 0.000 -3.501 0.000) 3.501 3.946 ( 0.000 -0.011 0.000) 0.011 3.964 ( 0.000 4.388 0.000) 4.388 3.992 ( 0.000 4.691 0.000) 4.691 4.014 ( 0.000 -2.602 0.000) 2.602 4.168 ( 0.000 3.789 0.000) 3.789 4.169 ( 0.000 6.172 0.000) 6.172 4.187 ( 0.000 4.866 0.000) 4.866 4.198 ( 0.000 -1.521 0.000) 1.521 4.226 ( 0.000 5.684 0.000) 5.684 4.250 ( 0.000 -0.802 0.000) 0.802 4.270 ( 0.000 6.407 0.000) 6.407 4.311 ( 0.000 8.708 0.000) 8.708 4.355 ( 0.000 1.746 0.000) 1.746 4.371 ( 0.000 1.140 0.000) 1.140 4.396 ( 0.000 5.593 0.000) 5.593 4.403 ( 0.000 0.330 0.000) 0.330 4.420 ( 0.000 8.923 0.000) 8.923 4.458 ( 0.000 -1.752 0.000) 1.752 4.485 ( 0.000 -1.290 0.000) 1.290 4.568 ( 0.000 4.146 0.000) 4.146 4.592 ( 0.000 5.747 0.000) 5.747 4.643 ( 0.000 6.362 0.000) 6.362 4.696 ( 0.000 5.425 0.000) 5.425 4.772 ( 0.000 0.745 0.000) 0.745 4.788 ( 0.000 -0.629 0.000) 0.629 4.803 ( 0.000 -0.450 0.000) 0.450 4.908 ( 0.000 -3.407 0.000) 3.407 4.945 ( 0.000 -0.339 0.000) 0.339 5.182 ( 0.000 -3.759 0.000) 3.759 5.191 ( 0.000 -5.203 0.000) 5.203 5.200 ( 0.000 -3.859 0.000) 3.859 5.308 ( 0.000 -7.392 0.000) 7.392 5.312 ( 0.000 -0.155 0.000) 0.155 5.479 ( 0.000 -1.552 0.000) 1.552 5.606 ( 0.000 -7.706 0.000) 7.706 5.891 ( 0.000 -3.146 0.000) 3.146 5.964 ( 0.000 -6.474 0.000) 6.474 5.981 ( 0.000 -8.660 0.000) 8.660 6.186 ( 0.000 -2.744 0.000) 2.744 6.202 ( 0.000 -10.182 0.000) 10.182 ======================= Grid point 11 (8/42) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 4.498 15.580 0.000) 16.216 0.979 ( 3.885 19.759 0.000) 20.137 1.139 ( -1.375 11.453 0.000) 11.535 1.183 ( 7.292 9.463 0.000) 11.947 1.317 ( -11.736 4.326 0.000) 12.508 1.378 ( -1.665 8.148 0.000) 8.316 1.478 ( -0.992 3.132 0.000) 3.286 1.553 ( 0.469 6.532 0.000) 6.549 1.569 ( 1.934 9.349 0.000) 9.547 1.613 ( 1.423 13.976 0.000) 14.049 1.659 ( 2.520 2.917 0.000) 3.855 1.668 ( -3.117 9.312 0.000) 9.820 1.773 ( 4.910 20.807 0.000) 21.379 1.879 ( 0.329 5.554 0.000) 5.564 1.945 ( 1.296 7.316 0.000) 7.430 1.979 ( -2.497 3.585 0.000) 4.369 2.009 ( 0.915 2.919 0.000) 3.059 2.053 ( -0.117 4.439 0.000) 4.441 2.184 ( 0.281 7.859 0.000) 7.864 2.244 ( -3.033 -0.841 0.000) 3.147 2.341 ( 1.239 2.326 0.000) 2.636 2.428 ( 1.902 12.442 0.000) 12.587 2.433 ( -0.080 -2.190 0.000) 2.191 2.451 ( 1.816 2.644 0.000) 3.208 2.498 ( -4.239 5.663 0.000) 7.073 2.532 ( 1.110 0.427 0.000) 1.189 2.645 ( 2.839 6.905 0.000) 7.466 2.709 ( -3.435 4.011 0.000) 5.280 2.835 ( -4.855 6.483 0.000) 8.099 2.902 ( -6.776 6.593 0.000) 9.454 2.950 ( 3.765 7.400 0.000) 8.303 2.977 ( -4.116 7.961 0.000) 8.962 3.082 ( 1.042 11.597 0.000) 11.644 3.147 ( 1.486 -4.770 0.000) 4.996 3.186 ( 1.689 -2.937 0.000) 3.388 3.227 ( -0.214 5.458 0.000) 5.462 3.394 ( -3.870 4.619 0.000) 6.026 3.420 ( -0.209 -6.649 0.000) 6.653 3.546 ( 4.227 -3.736 0.000) 5.641 3.579 ( 2.337 -4.728 0.000) 5.274 3.727 ( -5.920 -3.380 0.000) 6.817 3.765 ( -5.687 -2.212 0.000) 6.102 3.842 ( 5.371 -3.998 0.000) 6.696 3.929 ( 2.246 -5.087 0.000) 5.561 3.985 ( 2.894 2.607 0.000) 3.895 4.022 ( 2.881 4.057 0.000) 4.976 4.035 ( 4.209 -0.808 0.000) 4.285 4.073 ( 2.280 -2.349 0.000) 3.274 4.149 ( -1.909 4.995 0.000) 5.347 4.153 ( -1.914 4.072 0.000) 4.500 4.176 ( -0.778 1.956 0.000) 2.105 4.239 ( -2.489 2.537 0.000) 3.554 4.252 ( 0.681 5.462 0.000) 5.504 4.266 ( 4.678 0.876 0.000) 4.759 4.275 ( 1.666 0.811 0.000) 1.853 4.318 ( 0.776 6.500 0.000) 6.546 4.325 ( -1.227 2.578 0.000) 2.855 4.340 ( -2.155 1.169 0.000) 2.452 4.376 ( 2.241 5.047 0.000) 5.522 4.393 ( -0.565 5.030 0.000) 5.062 4.413 ( -0.604 -0.673 0.000) 0.904 4.496 ( 0.312 3.338 0.000) 3.352 4.503 ( 0.932 -1.553 0.000) 1.811 4.578 ( -0.951 6.191 0.000) 6.264 4.584 ( 2.117 4.126 0.000) 4.638 4.650 ( -0.056 6.485 0.000) 6.485 4.691 ( -0.226 5.750 0.000) 5.755 4.762 ( -1.027 0.264 0.000) 1.061 4.821 ( 1.760 -0.666 0.000) 1.882 4.827 ( 4.012 0.971 0.000) 4.128 4.915 ( -0.155 -2.719 0.000) 2.724 4.979 ( 1.941 0.499 0.000) 2.005 5.134 ( -3.218 -1.499 0.000) 3.551 5.134 ( -3.722 -4.801 0.000) 6.074 5.183 ( -1.968 -3.703 0.000) 4.193 5.210 ( -4.992 0.586 0.000) 5.026 5.397 ( 4.330 -7.968 0.000) 9.068 5.569 ( -3.383 -8.125 0.000) 8.801 5.570 ( 7.405 -0.745 0.000) 7.442 5.873 ( -2.712 -1.828 0.000) 3.271 5.954 ( -0.943 -6.647 0.000) 6.714 5.954 ( -2.539 -7.903 0.000) 8.300 6.140 ( -2.167 -3.517 0.000) 4.131 6.181 ( -1.834 -9.476 0.000) 9.652 ======================= Grid point 12 (9/42) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -11.674 9.261 0.000) 14.901 1.037 ( 11.674 9.261 0.000) 14.901 1.075 ( -2.957 14.377 0.000) 14.678 1.075 ( 2.957 14.377 0.000) 14.678 1.325 ( -5.717 8.674 0.000) 10.389 1.325 ( 5.717 8.674 0.000) 10.389 1.494 ( -4.201 6.701 0.000) 7.909 1.494 ( 4.201 6.701 0.000) 7.909 1.612 ( -1.762 9.516 0.000) 9.677 1.612 ( 1.762 9.516 0.000) 9.677 1.663 ( -1.902 3.189 0.000) 3.713 1.663 ( 1.902 3.189 0.000) 3.713 1.895 ( -2.563 16.068 0.000) 16.271 1.895 ( 2.563 16.068 0.000) 16.271 1.925 ( -0.124 6.843 0.000) 6.844 1.925 ( 0.124 6.843 0.000) 6.844 2.040 ( -1.549 2.703 0.000) 3.116 2.040 ( 1.549 2.703 0.000) 3.116 2.198 ( -1.464 2.056 0.000) 2.524 2.198 ( 1.464 2.056 0.000) 2.524 2.389 ( -3.510 1.779 0.000) 3.935 2.389 ( 3.510 1.779 0.000) 3.935 2.448 ( -0.822 5.512 0.000) 5.573 2.448 ( 0.822 5.512 0.000) 5.573 2.504 ( -2.803 3.994 0.000) 4.880 2.504 ( 2.803 3.994 0.000) 4.880 2.721 ( -4.166 4.474 0.000) 6.113 2.721 ( 4.166 4.474 0.000) 6.113 2.750 ( -7.144 5.808 0.000) 9.206 2.750 ( 7.144 5.808 0.000) 9.206 2.971 ( -0.989 8.436 0.000) 8.493 2.971 ( 0.989 8.436 0.000) 8.493 3.141 ( -4.692 12.484 0.000) 13.337 3.141 ( 4.692 12.484 0.000) 13.337 3.188 ( -1.960 -3.334 0.000) 3.868 3.188 ( 1.960 -3.334 0.000) 3.868 3.395 ( -2.024 -1.832 0.000) 2.730 3.395 ( 2.024 -1.832 0.000) 2.730 3.614 ( -1.454 -7.184 0.000) 7.330 3.614 ( 1.454 -7.184 0.000) 7.330 3.671 ( -2.388 -1.351 0.000) 2.744 3.671 ( 2.388 -1.351 0.000) 2.744 3.931 ( -2.413 -4.012 0.000) 4.682 3.931 ( 2.413 -4.012 0.000) 4.682 4.052 ( -2.530 3.991 0.000) 4.725 4.052 ( 2.530 3.991 0.000) 4.725 4.091 ( -0.802 -1.351 0.000) 1.571 4.091 ( 0.802 -1.351 0.000) 1.571 4.127 ( -1.102 2.267 0.000) 2.521 4.127 ( 1.102 2.267 0.000) 2.521 4.161 ( -1.803 -0.322 0.000) 1.832 4.161 ( 1.803 -0.322 0.000) 1.832 4.275 ( -0.881 4.322 0.000) 4.411 4.275 ( 0.881 4.322 0.000) 4.411 4.305 ( -1.285 4.423 0.000) 4.606 4.305 ( 1.285 4.423 0.000) 4.606 4.333 ( -0.350 0.833 0.000) 0.903 4.333 ( 0.350 0.833 0.000) 0.903 4.384 ( -0.157 3.148 0.000) 3.152 4.384 ( 0.157 3.148 0.000) 3.152 4.496 ( -1.374 -0.798 0.000) 1.589 4.496 ( 1.374 -0.798 0.000) 1.589 4.523 ( -5.012 5.277 0.000) 7.277 4.523 ( 5.012 5.277 0.000) 7.277 4.635 ( -1.699 5.744 0.000) 5.990 4.635 ( 1.699 5.744 0.000) 5.990 4.713 ( -3.013 3.585 0.000) 4.683 4.713 ( 3.013 3.585 0.000) 4.683 4.869 ( -2.662 -0.333 0.000) 2.683 4.869 ( 2.662 -0.333 0.000) 2.683 4.941 ( -5.138 -0.447 0.000) 5.157 4.941 ( 5.138 -0.447 0.000) 5.157 5.117 ( -0.414 -1.481 0.000) 1.538 5.117 ( 0.414 -1.481 0.000) 1.538 5.137 ( -0.440 -0.671 0.000) 0.802 5.137 ( 0.440 -0.671 0.000) 0.802 5.486 ( -4.410 -8.739 0.000) 9.789 5.486 ( 4.410 -8.739 0.000) 9.789 5.741 ( -8.808 0.114 0.000) 8.809 5.741 ( 8.808 0.114 0.000) 8.809 5.935 ( -0.556 -7.021 0.000) 7.043 5.935 ( 0.556 -7.021 0.000) 7.043 6.142 ( -1.647 -7.397 0.000) 7.579 6.142 ( 1.647 -7.397 0.000) 7.579 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 0.000 17.034 0.000) 17.034 1.267 ( 0.000 9.652 0.000) 9.652 1.337 ( 0.000 17.340 0.000) 17.340 1.349 ( 0.000 8.296 0.000) 8.296 1.511 ( 0.000 2.508 0.000) 2.508 1.514 ( 0.000 2.040 0.000) 2.040 1.567 ( 0.000 8.641 0.000) 8.641 1.670 ( 0.000 7.741 0.000) 7.741 1.711 ( 0.000 5.247 0.000) 5.247 1.767 ( 0.000 8.600 0.000) 8.600 1.824 ( 0.000 7.517 0.000) 7.517 1.833 ( 0.000 -0.619 0.000) 0.619 1.918 ( 0.000 9.385 0.000) 9.385 2.024 ( 0.000 0.995 0.000) 0.995 2.062 ( 0.000 6.478 0.000) 6.478 2.161 ( 0.000 5.835 0.000) 5.835 2.173 ( 0.000 9.260 0.000) 9.260 2.201 ( 0.000 17.622 0.000) 17.622 2.231 ( 0.000 -2.293 0.000) 2.293 2.248 ( 0.000 -2.018 0.000) 2.018 2.375 ( 0.000 -0.208 0.000) 0.208 2.405 ( 0.000 2.763 0.000) 2.763 2.418 ( 0.000 1.408 0.000) 1.408 2.514 ( 0.000 -0.578 0.000) 0.578 2.660 ( 0.000 4.913 0.000) 4.913 2.695 ( 0.000 1.815 0.000) 1.815 2.702 ( 0.000 1.495 0.000) 1.495 2.858 ( 0.000 -6.104 0.000) 6.104 2.955 ( 0.000 8.798 0.000) 8.798 2.985 ( 0.000 -4.951 0.000) 4.951 3.040 ( 0.000 -0.560 0.000) 0.560 3.093 ( 0.000 14.525 0.000) 14.525 3.150 ( 0.000 7.333 0.000) 7.333 3.264 ( 0.000 6.727 0.000) 6.727 3.283 ( 0.000 0.732 0.000) 0.732 3.359 ( 0.000 14.820 0.000) 14.820 3.414 ( 0.000 17.302 0.000) 17.302 3.446 ( 0.000 -6.346 0.000) 6.346 3.517 ( 0.000 1.242 0.000) 1.242 3.594 ( 0.000 6.596 0.000) 6.596 3.695 ( 0.000 -6.837 0.000) 6.837 3.699 ( 0.000 -4.029 0.000) 4.029 3.760 ( 0.000 -6.794 0.000) 6.794 3.776 ( 0.000 -5.927 0.000) 5.927 3.966 ( 0.000 2.168 0.000) 2.168 3.989 ( 0.000 0.593 0.000) 0.593 3.999 ( 0.000 -0.443 0.000) 0.443 4.040 ( 0.000 0.217 0.000) 0.217 4.183 ( 0.000 0.665 0.000) 0.665 4.235 ( 0.000 -1.268 0.000) 1.268 4.241 ( 0.000 1.835 0.000) 1.835 4.246 ( 0.000 4.284 0.000) 4.284 4.292 ( 0.000 3.167 0.000) 3.167 4.329 ( 0.000 3.682 0.000) 3.682 4.356 ( 0.000 -1.070 0.000) 1.070 4.360 ( 0.000 1.547 0.000) 1.547 4.387 ( 0.000 0.233 0.000) 0.233 4.398 ( 0.000 2.410 0.000) 2.410 4.425 ( 0.000 1.815 0.000) 1.815 4.454 ( 0.000 3.331 0.000) 3.331 4.488 ( 0.000 1.424 0.000) 1.424 4.494 ( 0.000 2.309 0.000) 2.309 4.559 ( 0.000 3.921 0.000) 3.921 4.620 ( 0.000 1.160 0.000) 1.160 4.669 ( 0.000 2.264 0.000) 2.264 4.683 ( 0.000 -0.974 0.000) 0.974 4.762 ( 0.000 0.967 0.000) 0.967 4.802 ( 0.000 1.374 0.000) 1.374 4.825 ( 0.000 2.556 0.000) 2.556 4.839 ( 0.000 2.599 0.000) 2.599 4.872 ( 0.000 1.425 0.000) 1.425 4.924 ( 0.000 -1.417 0.000) 1.417 5.087 ( 0.000 -4.073 0.000) 4.073 5.116 ( 0.000 -2.637 0.000) 2.637 5.142 ( 0.000 -6.968 0.000) 6.968 5.145 ( 0.000 -1.607 0.000) 1.607 5.329 ( 0.000 0.741 0.000) 0.741 5.457 ( 0.000 -6.759 0.000) 6.759 5.502 ( 0.000 1.704 0.000) 1.704 5.786 ( 0.000 -10.339 0.000) 10.339 5.833 ( 0.000 -2.540 0.000) 2.540 5.843 ( 0.000 -5.081 0.000) 5.081 6.002 ( 0.000 -8.993 0.000) 8.993 6.107 ( 0.000 -5.007 0.000) 5.007 ======================= Grid point 16 (11/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -0.762 13.941 0.000) 13.962 1.347 ( 0.488 14.874 0.000) 14.882 1.364 ( 1.584 10.213 0.000) 10.335 1.380 ( 6.254 9.290 0.000) 11.199 1.396 ( -8.846 4.878 0.000) 10.102 1.527 ( 2.309 4.493 0.000) 5.052 1.572 ( -1.204 7.677 0.000) 7.770 1.667 ( 0.164 5.985 0.000) 5.988 1.708 ( 0.022 2.722 0.000) 2.722 1.760 ( -5.804 6.524 0.000) 8.732 1.767 ( 2.242 9.851 0.000) 10.103 1.889 ( -2.288 10.418 0.000) 10.667 1.914 ( 4.229 0.530 0.000) 4.262 2.018 ( -0.701 1.338 0.000) 1.510 2.072 ( -1.095 4.445 0.000) 4.578 2.134 ( -3.884 3.065 0.000) 4.947 2.155 ( 1.267 5.725 0.000) 5.863 2.216 ( 0.831 3.226 0.000) 3.331 2.232 ( 0.083 3.281 0.000) 3.282 2.250 ( 0.998 13.626 0.000) 13.663 2.363 ( -0.068 1.493 0.000) 1.495 2.368 ( -0.464 -2.554 0.000) 2.596 2.492 ( 1.948 1.169 0.000) 2.272 2.494 ( -0.843 -1.201 0.000) 1.467 2.674 ( -1.709 3.683 0.000) 4.060 2.678 ( 0.812 7.003 0.000) 7.050 2.764 ( 5.478 3.961 0.000) 6.760 2.818 ( -1.642 -3.685 0.000) 4.034 2.910 ( -2.135 12.036 0.000) 12.224 3.030 ( 3.231 -3.445 0.000) 4.723 3.061 ( -2.006 5.618 0.000) 5.965 3.104 ( -1.745 2.125 0.000) 2.749 3.182 ( 5.555 14.239 0.000) 15.284 3.245 ( -1.281 9.037 0.000) 9.127 3.282 ( 0.773 -4.081 0.000) 4.154 3.371 ( 1.457 14.081 0.000) 14.156 3.409 ( -1.202 11.319 0.000) 11.382 3.469 ( 1.675 -4.874 0.000) 5.154 3.495 ( -1.593 -0.182 0.000) 1.604 3.537 ( -4.464 8.737 0.000) 9.811 3.675 ( -1.641 -2.403 0.000) 2.910 3.706 ( -3.507 -3.466 0.000) 4.931 3.747 ( 3.953 -4.758 0.000) 6.185 3.808 ( 2.270 -6.038 0.000) 6.450 3.952 ( 1.006 -2.310 0.000) 2.519 4.021 ( 0.947 -2.615 0.000) 2.781 4.050 ( 3.217 0.132 0.000) 3.219 4.070 ( 3.026 0.794 0.000) 3.128 4.156 ( -2.955 -2.371 0.000) 3.788 4.196 ( -4.117 -0.049 0.000) 4.117 4.198 ( -3.391 -0.704 0.000) 3.463 4.253 ( -4.622 0.766 0.000) 4.685 4.291 ( 4.431 1.880 0.000) 4.814 4.322 ( 0.384 2.020 0.000) 2.056 4.354 ( 1.252 3.812 0.000) 4.012 4.363 ( 0.369 2.268 0.000) 2.297 4.384 ( -0.218 2.473 0.000) 2.482 4.391 ( -0.969 2.957 0.000) 3.112 4.419 ( -1.051 -1.182 0.000) 1.581 4.446 ( -2.122 2.911 0.000) 3.602 4.486 ( 2.327 3.620 0.000) 4.304 4.511 ( 1.004 2.838 0.000) 3.010 4.555 ( -0.596 2.536 0.000) 2.605 4.652 ( 2.996 1.537 0.000) 3.367 4.662 ( 0.326 2.086 0.000) 2.112 4.735 ( -3.987 1.553 0.000) 4.279 4.764 ( 4.409 0.487 0.000) 4.436 4.772 ( 1.387 1.184 0.000) 1.823 4.817 ( 0.272 1.519 0.000) 1.543 4.852 ( 1.069 0.190 0.000) 1.085 4.904 ( 0.900 1.934 0.000) 2.133 4.978 ( 2.349 -0.583 0.000) 2.420 5.050 ( -2.496 -2.933 0.000) 3.852 5.096 ( -1.640 -2.370 0.000) 2.882 5.144 ( 0.361 -0.066 0.000) 0.367 5.167 ( 1.811 -5.804 0.000) 6.080 5.318 ( -0.683 1.219 0.000) 1.397 5.419 ( -3.516 -6.353 0.000) 7.261 5.561 ( 5.355 -1.448 0.000) 5.547 5.767 ( -2.166 -9.950 0.000) 10.183 5.826 ( -0.524 -2.636 0.000) 2.688 5.834 ( -0.739 -4.724 0.000) 4.781 5.998 ( -0.199 -8.045 0.000) 8.048 6.064 ( -3.473 -4.274 0.000) 5.507 ======================= Grid point 17 (12/42) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -6.748 8.843 0.000) 11.124 1.214 ( 6.748 8.843 0.000) 11.124 1.370 ( -0.621 12.866 0.000) 12.881 1.370 ( 0.621 12.866 0.000) 12.881 1.503 ( -5.117 8.149 0.000) 9.622 1.503 ( 5.117 8.149 0.000) 9.622 1.623 ( -6.572 5.744 0.000) 8.728 1.623 ( 6.572 5.744 0.000) 8.728 1.689 ( -1.616 3.251 0.000) 3.630 1.689 ( 1.616 3.251 0.000) 3.630 1.833 ( -3.275 10.380 0.000) 10.884 1.833 ( 3.275 10.380 0.000) 10.884 1.992 ( -2.743 2.517 0.000) 3.723 1.992 ( 2.743 2.517 0.000) 3.723 2.051 ( -1.813 -0.108 0.000) 1.816 2.051 ( 1.813 -0.108 0.000) 1.816 2.212 ( -1.839 3.374 0.000) 3.842 2.212 ( 1.839 3.374 0.000) 3.842 2.243 ( -1.313 10.201 0.000) 10.285 2.243 ( 1.313 10.201 0.000) 10.285 2.369 ( -0.063 -0.895 0.000) 0.898 2.369 ( 0.063 -0.895 0.000) 0.898 2.497 ( -0.664 -0.683 0.000) 0.953 2.497 ( 0.664 -0.683 0.000) 0.953 2.664 ( -0.936 5.523 0.000) 5.602 2.664 ( 0.936 5.523 0.000) 5.602 2.829 ( -0.910 5.672 0.000) 5.744 2.829 ( 0.910 5.672 0.000) 5.744 2.940 ( -6.292 10.607 0.000) 12.333 2.940 ( 6.292 10.607 0.000) 12.333 3.090 ( -2.027 -1.962 0.000) 2.821 3.090 ( 2.027 -1.962 0.000) 2.821 3.228 ( -0.340 10.303 0.000) 10.308 3.228 ( 0.340 10.303 0.000) 10.308 3.352 ( -4.330 2.171 0.000) 4.844 3.352 ( 4.330 2.171 0.000) 4.844 3.429 ( -4.163 10.863 0.000) 11.633 3.429 ( 4.163 10.863 0.000) 11.633 3.491 ( -0.503 -2.333 0.000) 2.387 3.491 ( 0.503 -2.333 0.000) 2.387 3.658 ( -0.785 0.429 0.000) 0.894 3.658 ( 0.785 0.429 0.000) 0.894 3.819 ( -2.021 -6.115 0.000) 6.440 3.819 ( 2.021 -6.115 0.000) 6.440 4.010 ( -3.059 -3.435 0.000) 4.600 4.010 ( 3.059 -3.435 0.000) 4.600 4.105 ( -1.004 -4.665 0.000) 4.772 4.105 ( 1.004 -4.665 0.000) 4.772 4.124 ( -2.200 -0.089 0.000) 2.202 4.124 ( 2.200 -0.089 0.000) 2.202 4.158 ( -3.952 1.132 0.000) 4.110 4.158 ( 3.952 1.132 0.000) 4.110 4.343 ( -0.738 1.817 0.000) 1.961 4.343 ( 0.738 1.817 0.000) 1.961 4.373 ( -0.166 3.508 0.000) 3.512 4.373 ( 0.166 3.508 0.000) 3.512 4.378 ( -0.629 1.386 0.000) 1.522 4.378 ( 0.629 1.386 0.000) 1.522 4.411 ( -1.178 2.182 0.000) 2.479 4.411 ( 1.178 2.182 0.000) 2.479 4.515 ( -0.532 2.781 0.000) 2.831 4.515 ( 0.532 2.781 0.000) 2.831 4.606 ( -4.905 2.501 0.000) 5.506 4.606 ( 4.905 2.501 0.000) 5.506 4.696 ( -0.893 0.751 0.000) 1.166 4.696 ( 0.893 0.751 0.000) 1.166 4.801 ( -0.560 3.951 0.000) 3.991 4.801 ( 0.560 3.951 0.000) 3.991 4.856 ( -3.175 -0.663 0.000) 3.244 4.856 ( 3.175 -0.663 0.000) 3.244 4.932 ( -4.555 -1.059 0.000) 4.676 4.932 ( 4.555 -1.059 0.000) 4.676 5.058 ( -1.903 -2.269 0.000) 2.961 5.058 ( 1.903 -2.269 0.000) 2.961 5.174 ( -1.669 1.104 0.000) 2.001 5.174 ( 1.669 1.104 0.000) 2.001 5.339 ( -3.330 -4.363 0.000) 5.489 5.339 ( 3.330 -4.363 0.000) 5.489 5.685 ( -5.822 -6.375 0.000) 8.634 5.685 ( 5.822 -6.375 0.000) 8.634 5.822 ( -0.235 -3.588 0.000) 3.595 5.822 ( 0.235 -3.588 0.000) 3.595 6.007 ( -1.540 -5.563 0.000) 5.772 6.007 ( 1.540 -5.563 0.000) 5.772 ======================= Grid point 20 (13/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 0.000 9.483 0.000) 9.483 1.485 ( 0.000 6.057 0.000) 6.057 1.514 ( 0.000 12.834 0.000) 12.834 1.547 ( 0.000 3.440 0.000) 3.440 1.558 ( 0.000 2.188 0.000) 2.188 1.645 ( 0.000 10.028 0.000) 10.028 1.732 ( 0.000 7.074 0.000) 7.074 1.763 ( 0.000 0.633 0.000) 0.633 1.859 ( 0.000 10.522 0.000) 10.522 1.869 ( 0.000 4.143 0.000) 4.143 1.940 ( 0.000 6.459 0.000) 6.459 1.954 ( 0.000 4.734 0.000) 4.734 2.021 ( 0.000 -1.406 0.000) 1.406 2.092 ( 0.000 6.241 0.000) 6.241 2.154 ( 0.000 2.575 0.000) 2.575 2.191 ( 0.000 -2.083 0.000) 2.083 2.236 ( 0.000 -2.063 0.000) 2.063 2.238 ( 0.000 4.027 0.000) 4.027 2.284 ( 0.000 3.973 0.000) 3.973 2.352 ( 0.000 7.565 0.000) 7.565 2.451 ( 0.000 1.703 0.000) 1.703 2.471 ( 0.000 4.571 0.000) 4.571 2.486 ( 0.000 -2.171 0.000) 2.171 2.495 ( 0.000 0.615 0.000) 0.615 2.619 ( 0.000 -5.113 0.000) 5.113 2.654 ( 0.000 -1.904 0.000) 1.904 2.662 ( 0.000 -3.436 0.000) 3.436 2.730 ( 0.000 -5.296 0.000) 5.296 2.927 ( 0.000 -6.426 0.000) 6.426 3.008 ( 0.000 2.734 0.000) 2.734 3.081 ( 0.000 0.974 0.000) 0.974 3.250 ( 0.000 2.271 0.000) 2.271 3.303 ( 0.000 -2.567 0.000) 2.567 3.361 ( 0.000 1.078 0.000) 1.078 3.403 ( 0.000 10.689 0.000) 10.689 3.443 ( 0.000 7.659 0.000) 7.659 3.497 ( 0.000 -2.702 0.000) 2.702 3.597 ( 0.000 -8.584 0.000) 8.584 3.605 ( 0.000 -2.259 0.000) 2.259 3.612 ( 0.000 1.324 0.000) 1.324 3.641 ( 0.000 -6.853 0.000) 6.853 3.741 ( 0.000 19.110 0.000) 19.110 3.746 ( 0.000 14.322 0.000) 14.322 3.755 ( 0.000 8.998 0.000) 8.998 3.990 ( 0.000 0.513 0.000) 0.513 4.034 ( 0.000 -0.236 0.000) 0.236 4.037 ( 0.000 4.478 0.000) 4.478 4.050 ( 0.000 5.159 0.000) 5.159 4.166 ( 0.000 -3.645 0.000) 3.645 4.241 ( 0.000 4.755 0.000) 4.755 4.251 ( 0.000 -4.404 0.000) 4.404 4.255 ( 0.000 -0.208 0.000) 0.208 4.333 ( 0.000 4.181 0.000) 4.181 4.369 ( 0.000 4.072 0.000) 4.072 4.408 ( 0.000 2.934 0.000) 2.934 4.410 ( 0.000 2.106 0.000) 2.106 4.440 ( 0.000 2.358 0.000) 2.358 4.450 ( 0.000 2.758 0.000) 2.758 4.460 ( 0.000 1.362 0.000) 1.362 4.471 ( 0.000 -0.343 0.000) 0.343 4.497 ( 0.000 -0.846 0.000) 0.846 4.523 ( 0.000 1.972 0.000) 1.972 4.589 ( 0.000 -0.288 0.000) 0.288 4.654 ( 0.000 2.132 0.000) 2.132 4.665 ( 0.000 -0.371 0.000) 0.371 4.716 ( 0.000 1.842 0.000) 1.842 4.742 ( 0.000 -1.911 0.000) 1.911 4.824 ( 0.000 1.357 0.000) 1.357 4.857 ( 0.000 0.728 0.000) 0.728 4.875 ( 0.000 1.789 0.000) 1.789 4.900 ( 0.000 -1.490 0.000) 1.490 4.917 ( 0.000 1.009 0.000) 1.009 5.043 ( 0.000 -0.361 0.000) 0.361 5.054 ( 0.000 -1.910 0.000) 1.910 5.073 ( 0.000 -1.885 0.000) 1.885 5.106 ( 0.000 -3.012 0.000) 3.012 5.307 ( 0.000 -3.235 0.000) 3.235 5.329 ( 0.000 -5.981 0.000) 5.981 5.487 ( 0.000 -3.805 0.000) 3.805 5.565 ( 0.000 -11.430 0.000) 11.430 5.768 ( 0.000 -2.320 0.000) 2.320 5.789 ( 0.000 -1.731 0.000) 1.731 5.855 ( 0.000 -5.190 0.000) 5.190 5.989 ( 0.000 -6.355 0.000) 6.355 ======================= Grid point 21 (14/42) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -2.823 10.026 0.000) 10.416 1.471 ( -5.582 4.314 0.000) 7.055 1.513 ( 2.452 5.914 0.000) 6.403 1.561 ( 0.485 3.679 0.000) 3.711 1.591 ( 4.273 10.557 0.000) 11.389 1.647 ( 0.360 7.780 0.000) 7.788 1.719 ( -1.156 6.115 0.000) 6.224 1.792 ( 1.338 5.028 0.000) 5.203 1.796 ( -5.510 5.643 0.000) 7.887 1.899 ( -3.644 7.011 0.000) 7.901 1.901 ( 3.900 2.012 0.000) 4.389 1.973 ( 2.379 5.746 0.000) 6.219 2.026 ( 0.340 -1.157 0.000) 1.206 2.086 ( -1.365 7.808 0.000) 7.926 2.113 ( -4.860 -1.146 0.000) 4.994 2.133 ( -3.199 3.583 0.000) 4.803 2.230 ( 1.498 3.745 0.000) 4.033 2.274 ( 0.937 2.132 0.000) 2.328 2.316 ( 2.754 0.456 0.000) 2.792 2.353 ( 0.032 5.272 0.000) 5.272 2.430 ( 0.456 5.274 0.000) 5.294 2.459 ( -1.749 0.278 0.000) 1.771 2.481 ( -1.136 3.237 0.000) 3.430 2.505 ( -0.962 0.964 0.000) 1.362 2.656 ( 1.962 -6.212 0.000) 6.514 2.663 ( 3.551 -6.245 0.000) 7.184 2.740 ( 4.099 -2.943 0.000) 5.046 2.741 ( 1.621 -2.586 0.000) 3.052 2.998 ( 6.234 -5.600 0.000) 8.379 3.029 ( 2.220 1.976 0.000) 2.972 3.098 ( 1.488 -1.472 0.000) 2.093 3.215 ( -3.440 2.022 0.000) 3.991 3.278 ( -4.251 1.201 0.000) 4.418 3.293 ( -5.842 1.261 0.000) 5.976 3.372 ( 1.867 5.680 0.000) 5.979 3.470 ( -1.779 -3.460 0.000) 3.890 3.534 ( 5.534 10.491 0.000) 11.861 3.614 ( 1.893 -3.292 0.000) 3.798 3.624 ( 1.823 0.932 0.000) 2.047 3.654 ( 3.319 -0.014 0.000) 3.319 3.674 ( 0.692 0.895 0.000) 1.131 3.717 ( -1.691 11.503 0.000) 11.627 3.735 ( -0.425 14.208 0.000) 14.214 3.772 ( 1.080 6.912 0.000) 6.996 3.944 ( -2.418 1.802 0.000) 3.015 3.986 ( -3.235 0.147 0.000) 3.239 4.062 ( 0.810 2.050 0.000) 2.204 4.088 ( 2.764 1.655 0.000) 3.221 4.110 ( -5.670 -1.939 0.000) 5.992 4.160 ( -5.735 -3.469 0.000) 6.703 4.190 ( -3.722 1.641 0.000) 4.067 4.234 ( -3.248 -0.786 0.000) 3.342 4.341 ( 1.914 2.755 0.000) 3.355 4.365 ( 0.155 2.927 0.000) 2.931 4.413 ( 0.146 2.091 0.000) 2.096 4.425 ( -0.109 2.526 0.000) 2.528 4.428 ( 0.813 2.025 0.000) 2.182 4.439 ( -0.076 2.104 0.000) 2.105 4.455 ( -0.142 3.082 0.000) 3.085 4.502 ( -0.913 2.598 0.000) 2.754 4.517 ( 2.276 0.639 0.000) 2.364 4.545 ( 2.219 0.944 0.000) 2.412 4.604 ( 0.040 1.748 0.000) 1.749 4.657 ( 2.297 -0.620 0.000) 2.379 4.693 ( -0.078 0.963 0.000) 0.967 4.751 ( -3.799 1.272 0.000) 4.006 4.762 ( 2.220 -0.520 0.000) 2.280 4.764 ( 4.282 -0.639 0.000) 4.329 4.853 ( -0.424 0.419 0.000) 0.596 4.863 ( 0.482 0.789 0.000) 0.924 4.927 ( -1.437 0.030 0.000) 1.438 4.956 ( 1.395 -1.373 0.000) 1.957 5.017 ( -1.479 -0.517 0.000) 1.567 5.058 ( -1.354 -1.612 0.000) 2.105 5.085 ( 3.101 -1.748 0.000) 3.560 5.127 ( 2.349 -2.404 0.000) 3.361 5.308 ( -1.746 -4.838 0.000) 5.144 5.322 ( 0.484 -1.903 0.000) 1.964 5.482 ( 0.133 -6.246 0.000) 6.248 5.552 ( -1.321 -11.015 0.000) 11.094 5.767 ( 0.022 -2.042 0.000) 2.042 5.782 ( -0.604 -1.677 0.000) 1.782 5.869 ( 1.320 -4.707 0.000) 4.888 5.964 ( -2.297 -5.473 0.000) 5.936 ======================= Grid point 22 (15/42) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -2.074 7.722 0.000) 7.996 1.385 ( 2.074 7.722 0.000) 7.996 1.561 ( -1.400 5.873 0.000) 6.037 1.561 ( 1.400 5.873 0.000) 6.037 1.657 ( -1.194 6.860 0.000) 6.963 1.657 ( 1.194 6.860 0.000) 6.963 1.698 ( -1.916 3.673 0.000) 4.142 1.698 ( 1.916 3.673 0.000) 4.142 1.832 ( -2.823 8.424 0.000) 8.884 1.832 ( 2.823 8.424 0.000) 8.884 1.999 ( -4.591 -2.128 0.000) 5.060 1.999 ( 4.591 -2.128 0.000) 5.060 2.023 ( -2.665 5.391 0.000) 6.013 2.023 ( 2.665 5.391 0.000) 6.013 2.075 ( -1.387 6.233 0.000) 6.386 2.075 ( 1.387 6.233 0.000) 6.386 2.270 ( -1.414 2.619 0.000) 2.976 2.270 ( 1.414 2.619 0.000) 2.976 2.352 ( -0.502 1.575 0.000) 1.653 2.352 ( 0.502 1.575 0.000) 1.653 2.444 ( -0.315 7.463 0.000) 7.469 2.444 ( 0.315 7.463 0.000) 7.469 2.469 ( -0.916 -1.587 0.000) 1.832 2.469 ( 0.916 -1.587 0.000) 1.832 2.689 ( -0.663 -4.160 0.000) 4.213 2.689 ( 0.663 -4.160 0.000) 4.213 2.785 ( -0.624 -4.832 0.000) 4.873 2.785 ( 0.624 -4.832 0.000) 4.873 3.096 ( -3.855 0.013 0.000) 3.855 3.096 ( 3.855 0.013 0.000) 3.855 3.137 ( -5.341 -7.876 0.000) 9.516 3.137 ( 5.341 -7.876 0.000) 9.516 3.196 ( -0.961 8.304 0.000) 8.359 3.196 ( 0.961 8.304 0.000) 8.359 3.428 ( -2.615 -0.186 0.000) 2.621 3.428 ( 2.615 -0.186 0.000) 2.621 3.629 ( -3.557 13.676 0.000) 14.131 3.629 ( 3.557 13.676 0.000) 14.131 3.655 ( -1.204 5.475 0.000) 5.606 3.655 ( 1.204 5.475 0.000) 5.606 3.703 ( -1.999 -0.488 0.000) 2.058 3.703 ( 1.999 -0.488 0.000) 2.058 3.748 ( -2.257 6.041 0.000) 6.449 3.748 ( 2.257 6.041 0.000) 6.449 3.961 ( -3.023 -0.627 0.000) 3.087 3.961 ( 3.023 -0.627 0.000) 3.087 4.006 ( -2.065 -3.296 0.000) 3.889 4.006 ( 2.065 -3.296 0.000) 3.889 4.133 ( -1.933 0.824 0.000) 2.101 4.133 ( 1.933 0.824 0.000) 2.101 4.157 ( -3.864 0.497 0.000) 3.896 4.157 ( 3.864 0.497 0.000) 3.896 4.370 ( -0.334 1.596 0.000) 1.630 4.370 ( 0.334 1.596 0.000) 1.630 4.415 ( -0.147 1.929 0.000) 1.934 4.415 ( 0.147 1.929 0.000) 1.934 4.439 ( -0.396 2.954 0.000) 2.981 4.439 ( 0.396 2.954 0.000) 2.981 4.473 ( -2.280 3.093 0.000) 3.842 4.473 ( 2.280 3.093 0.000) 3.842 4.562 ( -1.042 1.965 0.000) 2.224 4.562 ( 1.042 1.965 0.000) 2.224 4.630 ( -3.637 0.136 0.000) 3.640 4.630 ( 3.637 0.136 0.000) 3.640 4.705 ( -1.467 0.382 0.000) 1.516 4.705 ( 1.467 0.382 0.000) 1.516 4.838 ( -3.474 -0.493 0.000) 3.509 4.838 ( 3.474 -0.493 0.000) 3.509 4.847 ( -0.191 0.114 0.000) 0.222 4.847 ( 0.191 0.114 0.000) 0.222 4.908 ( -3.683 -0.805 0.000) 3.770 4.908 ( 3.683 -0.805 0.000) 3.770 5.027 ( -1.456 -1.200 0.000) 1.887 5.027 ( 1.456 -1.200 0.000) 1.887 5.151 ( -1.767 -2.399 0.000) 2.979 5.151 ( 1.767 -2.399 0.000) 2.979 5.299 ( -1.679 -1.548 0.000) 2.284 5.299 ( 1.679 -1.548 0.000) 2.284 5.512 ( -2.339 -9.739 0.000) 10.016 5.512 ( 2.339 -9.739 0.000) 10.016 5.771 ( -0.381 -1.740 0.000) 1.781 5.771 ( 0.381 -1.740 0.000) 1.781 5.910 ( -2.635 -4.359 0.000) 5.094 5.910 ( 2.635 -4.359 0.000) 5.094 ======================= Grid point 25 (16/42) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 0.000 2.035 0.000) 2.035 1.605 ( 0.000 6.235 0.000) 6.235 1.606 ( 0.000 2.303 0.000) 2.303 1.651 ( 0.000 8.952 0.000) 8.952 1.732 ( 0.000 8.522 0.000) 8.522 1.751 ( 0.000 0.991 0.000) 0.991 1.753 ( 0.000 -1.025 0.000) 1.025 1.865 ( 0.000 5.705 0.000) 5.705 1.934 ( 0.000 -6.255 0.000) 6.255 1.989 ( 0.000 7.042 0.000) 7.042 1.993 ( 0.000 -0.420 0.000) 0.420 1.995 ( 0.000 -1.576 0.000) 1.576 2.061 ( 0.000 -5.886 0.000) 5.886 2.078 ( 0.000 10.418 0.000) 10.418 2.187 ( 0.000 -0.136 0.000) 0.136 2.226 ( 0.000 1.534 0.000) 1.534 2.255 ( 0.000 4.638 0.000) 4.638 2.336 ( 0.000 0.573 0.000) 0.573 2.357 ( 0.000 4.964 0.000) 4.964 2.425 ( 0.000 -3.320 0.000) 3.320 2.431 ( 0.000 -2.835 0.000) 2.835 2.432 ( 0.000 0.254 0.000) 0.254 2.482 ( 0.000 2.678 0.000) 2.678 2.519 ( 0.000 -0.182 0.000) 0.182 2.604 ( 0.000 -2.157 0.000) 2.157 2.649 ( 0.000 -1.139 0.000) 1.139 2.675 ( 0.000 11.136 0.000) 11.136 2.687 ( 0.000 1.733 0.000) 1.733 2.826 ( 0.000 -2.427 0.000) 2.427 2.929 ( 0.000 -7.096 0.000) 7.096 3.014 ( 0.000 -7.112 0.000) 7.112 3.179 ( 0.000 -9.291 0.000) 9.291 3.362 ( 0.000 5.898 0.000) 5.898 3.371 ( 0.000 1.156 0.000) 1.156 3.428 ( 0.000 -3.577 0.000) 3.577 3.450 ( 0.000 -5.032 0.000) 5.032 3.474 ( 0.000 -0.203 0.000) 0.203 3.492 ( 0.000 -1.057 0.000) 1.057 3.510 ( 0.000 -5.440 0.000) 5.440 3.558 ( 0.000 -2.556 0.000) 2.556 3.818 ( 0.000 13.128 0.000) 13.128 3.919 ( 0.000 5.909 0.000) 5.909 3.961 ( 0.000 5.473 0.000) 5.473 4.042 ( 0.000 4.774 0.000) 4.774 4.047 ( 0.000 1.795 0.000) 1.795 4.059 ( 0.000 2.801 0.000) 2.801 4.101 ( 0.000 -0.835 0.000) 0.835 4.112 ( 0.000 6.309 0.000) 6.309 4.209 ( 0.000 8.724 0.000) 8.724 4.251 ( 0.000 5.535 0.000) 5.535 4.255 ( 0.000 0.733 0.000) 0.733 4.337 ( 0.000 3.880 0.000) 3.880 4.414 ( 0.000 3.077 0.000) 3.077 4.424 ( 0.000 -0.611 0.000) 0.611 4.438 ( 0.000 2.377 0.000) 2.377 4.449 ( 0.000 -0.572 0.000) 0.572 4.463 ( 0.000 2.095 0.000) 2.095 4.481 ( 0.000 0.735 0.000) 0.735 4.482 ( 0.000 1.297 0.000) 1.297 4.499 ( 0.000 1.322 0.000) 1.322 4.527 ( 0.000 4.319 0.000) 4.319 4.568 ( 0.000 2.245 0.000) 2.245 4.577 ( 0.000 0.028 0.000) 0.028 4.664 ( 0.000 -0.103 0.000) 0.103 4.689 ( 0.000 1.177 0.000) 1.177 4.716 ( 0.000 -0.287 0.000) 0.287 4.719 ( 0.000 -1.244 0.000) 1.244 4.843 ( 0.000 -3.376 0.000) 3.376 4.849 ( 0.000 -3.045 0.000) 3.045 4.878 ( 0.000 3.969 0.000) 3.969 4.886 ( 0.000 -0.981 0.000) 0.981 4.927 ( 0.000 0.740 0.000) 0.740 5.023 ( 0.000 -4.315 0.000) 4.315 5.035 ( 0.000 -1.557 0.000) 1.557 5.048 ( 0.000 0.867 0.000) 0.867 5.065 ( 0.000 2.124 0.000) 2.124 5.216 ( 0.000 -4.864 0.000) 4.864 5.216 ( 0.000 -4.375 0.000) 4.375 5.328 ( 0.000 -11.454 0.000) 11.454 5.361 ( 0.000 -7.630 0.000) 7.630 5.741 ( 0.000 -0.461 0.000) 0.461 5.767 ( 0.000 -0.260 0.000) 0.260 5.782 ( 0.000 -2.477 0.000) 2.477 5.866 ( 0.000 -5.299 0.000) 5.299 ======================= Grid point 26 (17/42) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -3.140 3.578 0.000) 4.761 1.571 ( -3.572 7.612 0.000) 8.409 1.611 ( 1.191 1.534 0.000) 1.942 1.636 ( 1.151 6.353 0.000) 6.457 1.728 ( -1.777 1.451 0.000) 2.294 1.761 ( -0.572 3.967 0.000) 4.008 1.802 ( 2.774 -0.913 0.000) 2.920 1.870 ( -5.436 2.227 0.000) 5.874 1.873 ( 0.758 5.616 0.000) 5.667 1.928 ( -0.882 -4.316 0.000) 4.405 1.981 ( 1.374 4.300 0.000) 4.514 2.046 ( 2.696 2.914 0.000) 3.970 2.060 ( -1.069 3.296 0.000) 3.465 2.103 ( 0.008 2.855 0.000) 2.855 2.207 ( 1.150 0.992 0.000) 1.518 2.222 ( -0.358 4.052 0.000) 4.067 2.309 ( 2.771 2.234 0.000) 3.559 2.319 ( -1.706 4.842 0.000) 5.134 2.345 ( 1.414 1.114 0.000) 1.800 2.427 ( 0.051 -1.748 0.000) 1.749 2.437 ( -0.978 2.687 0.000) 2.859 2.456 ( 3.030 -5.618 0.000) 6.383 2.477 ( -1.060 0.854 0.000) 1.361 2.525 ( 0.759 -4.187 0.000) 4.255 2.606 ( 0.122 1.927 0.000) 1.931 2.629 ( -1.634 7.769 0.000) 7.939 2.676 ( 2.650 -2.789 0.000) 3.847 2.743 ( 2.122 3.758 0.000) 4.316 2.882 ( 4.343 -4.489 0.000) 6.246 2.935 ( 0.900 -7.864 0.000) 7.915 2.969 ( -3.277 -9.296 0.000) 9.857 3.124 ( -4.775 -9.373 0.000) 10.520 3.345 ( -1.514 2.297 0.000) 2.751 3.360 ( -0.638 5.544 0.000) 5.581 3.426 ( 1.323 -0.299 0.000) 1.356 3.460 ( -0.661 1.718 0.000) 1.841 3.538 ( 6.387 -3.665 0.000) 7.364 3.553 ( 5.311 -1.631 0.000) 5.556 3.599 ( 6.604 -4.654 0.000) 8.079 3.602 ( 4.190 -2.872 0.000) 5.080 3.844 ( 1.954 11.422 0.000) 11.588 3.884 ( -4.208 4.240 0.000) 5.973 3.920 ( -2.477 3.763 0.000) 4.505 3.951 ( -5.980 5.164 0.000) 7.902 4.043 ( -1.462 3.234 0.000) 3.549 4.063 ( -5.844 3.668 0.000) 6.900 4.083 ( -1.746 0.084 0.000) 1.748 4.086 ( -1.069 0.521 0.000) 1.189 4.141 ( -2.358 5.389 0.000) 5.883 4.177 ( -2.091 7.891 0.000) 8.163 4.271 ( -4.863 4.704 0.000) 6.766 4.272 ( -1.625 3.523 0.000) 3.879 4.396 ( 1.405 2.419 0.000) 2.798 4.411 ( -0.731 1.471 0.000) 1.642 4.441 ( -0.066 0.841 0.000) 0.843 4.443 ( -0.274 0.451 0.000) 0.527 4.481 ( 1.388 2.344 0.000) 2.724 4.487 ( 1.074 2.159 0.000) 2.411 4.513 ( 1.612 2.257 0.000) 2.773 4.533 ( 1.136 1.217 0.000) 1.665 4.553 ( -0.783 2.092 0.000) 2.233 4.578 ( 2.729 3.042 0.000) 4.087 4.609 ( 3.700 -1.558 0.000) 4.015 4.651 ( -1.415 0.876 0.000) 1.664 4.698 ( -0.959 -0.669 0.000) 1.169 4.751 ( 2.943 -0.076 0.000) 2.944 4.757 ( 2.007 -0.984 0.000) 2.235 4.786 ( -2.546 1.824 0.000) 3.132 4.830 ( -0.079 -1.214 0.000) 1.217 4.861 ( -0.086 -1.527 0.000) 1.530 4.921 ( -3.393 -0.480 0.000) 3.427 4.926 ( 1.488 -1.901 0.000) 2.414 5.025 ( -0.754 -1.460 0.000) 1.643 5.031 ( -1.996 1.922 0.000) 2.771 5.045 ( 3.053 -4.771 0.000) 5.664 5.077 ( 1.631 0.458 0.000) 1.695 5.220 ( 0.467 -3.528 0.000) 3.559 5.247 ( 2.294 -4.501 0.000) 5.052 5.332 ( 0.049 -9.968 0.000) 9.968 5.333 ( -2.430 -7.595 0.000) 7.974 5.743 ( 0.239 -0.346 0.000) 0.421 5.762 ( -0.488 -0.154 0.000) 0.512 5.795 ( 1.243 -2.775 0.000) 3.040 5.856 ( -1.030 -4.783 0.000) 4.893 ======================= Grid point 27 (18/42) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -0.527 5.944 0.000) 5.967 1.523 ( 0.527 5.944 0.000) 5.967 1.656 ( -1.667 3.464 0.000) 3.844 1.656 ( 1.667 3.464 0.000) 3.844 1.697 ( -0.632 0.187 0.000) 0.659 1.697 ( 0.632 0.187 0.000) 0.659 1.836 ( -0.573 3.618 0.000) 3.663 1.836 ( 0.573 3.618 0.000) 3.663 1.900 ( -1.710 0.830 0.000) 1.901 1.900 ( 1.710 0.830 0.000) 1.901 2.026 ( -2.291 4.385 0.000) 4.948 2.026 ( 2.291 4.385 0.000) 4.948 2.088 ( -1.344 3.049 0.000) 3.333 2.088 ( 1.344 3.049 0.000) 3.333 2.214 ( -0.139 4.359 0.000) 4.361 2.214 ( 0.139 4.359 0.000) 4.361 2.317 ( -0.713 2.106 0.000) 2.224 2.317 ( 0.713 2.106 0.000) 2.224 2.398 ( -2.580 2.414 0.000) 3.534 2.398 ( 2.580 2.414 0.000) 3.534 2.444 ( -1.609 -0.361 0.000) 1.649 2.444 ( 1.609 -0.361 0.000) 1.649 2.518 ( -1.986 -6.325 0.000) 6.629 2.518 ( 1.986 -6.325 0.000) 6.629 2.611 ( -0.437 5.584 0.000) 5.601 2.611 ( 0.437 5.584 0.000) 5.601 2.738 ( -2.552 -0.892 0.000) 2.703 2.738 ( 2.552 -0.892 0.000) 2.703 2.925 ( -0.943 -8.818 0.000) 8.868 2.925 ( 0.943 -8.818 0.000) 8.868 3.013 ( -5.696 -8.400 0.000) 10.149 3.013 ( 5.696 -8.400 0.000) 10.149 3.339 ( -0.839 5.229 0.000) 5.296 3.339 ( 0.839 5.229 0.000) 5.296 3.448 ( -0.725 0.664 0.000) 0.983 3.448 ( 0.725 0.664 0.000) 0.983 3.655 ( -0.150 -1.791 0.000) 1.797 3.655 ( 0.150 -1.791 0.000) 1.797 3.679 ( -1.122 -1.435 0.000) 1.821 3.679 ( 1.122 -1.435 0.000) 1.821 3.804 ( -1.236 3.714 0.000) 3.914 3.804 ( 1.236 3.714 0.000) 3.914 3.901 ( -1.376 1.245 0.000) 1.855 3.901 ( 1.376 1.245 0.000) 1.855 3.973 ( -2.447 5.858 0.000) 6.348 3.973 ( 2.447 5.858 0.000) 6.348 4.062 ( -0.244 4.731 0.000) 4.738 4.062 ( 0.244 4.731 0.000) 4.738 4.148 ( -1.053 3.190 0.000) 3.359 4.148 ( 1.053 3.190 0.000) 3.359 4.234 ( -1.043 4.732 0.000) 4.846 4.234 ( 1.043 4.732 0.000) 4.846 4.410 ( -0.086 2.312 0.000) 2.313 4.410 ( 0.086 2.312 0.000) 2.313 4.440 ( -0.035 0.565 0.000) 0.567 4.440 ( 0.035 0.565 0.000) 0.567 4.502 ( -0.960 3.191 0.000) 3.332 4.502 ( 0.960 3.191 0.000) 3.332 4.525 ( -1.962 1.921 0.000) 2.746 4.525 ( 1.962 1.921 0.000) 2.746 4.610 ( -1.837 2.919 0.000) 3.449 4.610 ( 1.837 2.919 0.000) 3.449 4.627 ( -2.510 0.067 0.000) 2.511 4.627 ( 2.510 0.067 0.000) 2.511 4.698 ( -3.099 -1.352 0.000) 3.381 4.698 ( 3.099 -1.352 0.000) 3.381 4.805 ( -2.995 -3.604 0.000) 4.686 4.805 ( 2.995 -3.604 0.000) 4.686 4.850 ( -1.776 0.971 0.000) 2.024 4.850 ( 1.776 0.971 0.000) 2.024 4.898 ( -4.015 -0.271 0.000) 4.024 4.898 ( 4.015 -0.271 0.000) 4.024 5.009 ( -0.348 -0.191 0.000) 0.397 5.009 ( 0.348 -0.191 0.000) 0.397 5.098 ( -0.639 -2.810 0.000) 2.882 5.098 ( 0.639 -2.810 0.000) 2.882 5.246 ( -2.268 -3.162 0.000) 3.891 5.246 ( 2.268 -3.162 0.000) 3.891 5.318 ( -1.242 -8.432 0.000) 8.523 5.318 ( 1.242 -8.432 0.000) 8.523 5.751 ( -0.502 -0.142 0.000) 0.522 5.751 ( 0.502 -0.142 0.000) 0.522 5.827 ( -1.669 -3.668 0.000) 4.030 5.827 ( 1.669 -3.668 0.000) 4.030 ======================= Grid point 30 (19/42) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 0.000 -0.258 0.000) 0.258 1.629 ( 0.000 0.258 0.000) 0.258 1.734 ( 0.000 -4.808 0.000) 4.808 1.734 ( 0.000 4.808 0.000) 4.808 1.744 ( 0.000 -0.436 0.000) 0.436 1.744 ( 0.000 0.436 0.000) 0.436 1.844 ( 0.000 -1.061 0.000) 1.061 1.844 ( 0.000 1.061 0.000) 1.061 1.953 ( 0.000 -1.037 0.000) 1.037 1.953 ( 0.000 1.037 0.000) 1.037 1.954 ( 0.000 -3.170 0.000) 3.170 1.954 ( 0.000 3.170 0.000) 3.170 2.125 ( 0.000 -5.597 0.000) 5.597 2.125 ( 0.000 5.597 0.000) 5.597 2.234 ( 0.000 -3.055 0.000) 3.055 2.234 ( 0.000 3.055 0.000) 3.055 2.316 ( 0.000 -2.003 0.000) 2.003 2.316 ( 0.000 2.003 0.000) 2.003 2.397 ( 0.000 -0.290 0.000) 0.290 2.397 ( 0.000 0.290 0.000) 0.290 2.408 ( 0.000 -1.560 0.000) 1.560 2.408 ( 0.000 1.560 0.000) 1.560 2.533 ( 0.000 -0.323 0.000) 0.323 2.533 ( 0.000 0.323 0.000) 0.323 2.596 ( 0.000 -2.217 0.000) 2.217 2.596 ( 0.000 2.217 0.000) 2.217 2.802 ( 0.000 -7.169 0.000) 7.169 2.802 ( 0.000 7.169 0.000) 7.169 2.831 ( 0.000 -2.427 0.000) 2.427 2.831 ( 0.000 2.427 0.000) 2.427 2.954 ( 0.000 -10.371 0.000) 10.371 2.954 ( 0.000 10.371 0.000) 10.371 3.380 ( 0.000 -0.535 0.000) 0.535 3.380 ( 0.000 0.536 0.000) 0.536 3.429 ( 0.000 -2.472 0.000) 2.472 3.429 ( 0.000 2.472 0.000) 2.472 3.466 ( 0.000 -2.370 0.000) 2.370 3.466 ( 0.000 2.370 0.000) 2.370 3.483 ( 0.000 -3.176 0.000) 3.176 3.483 ( 0.000 3.176 0.000) 3.176 3.985 ( 0.000 -1.334 0.000) 1.334 3.985 ( 0.000 1.334 0.000) 1.334 4.007 ( 0.000 -5.369 0.000) 5.369 4.007 ( 0.000 5.369 0.000) 5.369 4.090 ( 0.000 -1.380 0.000) 1.380 4.090 ( 0.000 1.380 0.000) 1.380 4.144 ( 0.000 -3.028 0.000) 3.028 4.144 ( 0.000 3.028 0.000) 3.028 4.302 ( 0.000 -2.942 0.000) 2.942 4.302 ( 0.000 2.942 0.000) 2.942 4.382 ( 0.000 -6.250 0.000) 6.250 4.382 ( 0.000 6.250 0.000) 6.250 4.396 ( 0.000 -1.751 0.000) 1.751 4.396 ( 0.000 1.751 0.000) 1.751 4.459 ( 0.000 -0.562 0.000) 0.562 4.459 ( 0.000 0.562 0.000) 0.562 4.488 ( 0.000 -0.237 0.000) 0.237 4.488 ( 0.000 0.237 0.000) 0.237 4.502 ( 0.000 -0.383 0.000) 0.383 4.502 ( 0.000 0.383 0.000) 0.383 4.594 ( 0.000 -0.229 0.000) 0.229 4.594 ( 0.000 0.229 0.000) 0.229 4.632 ( 0.000 -3.934 0.000) 3.934 4.632 ( 0.000 3.934 0.000) 3.934 4.711 ( 0.000 -1.081 0.000) 1.081 4.711 ( 0.000 1.081 0.000) 1.081 4.736 ( 0.000 -4.739 0.000) 4.739 4.736 ( 0.000 4.739 0.000) 4.739 4.836 ( 0.000 -2.660 0.000) 2.660 4.836 ( 0.000 2.660 0.000) 2.660 4.952 ( 0.000 -1.188 0.000) 1.188 4.952 ( 0.000 1.188 0.000) 1.188 4.987 ( 0.000 -4.108 0.000) 4.108 4.987 ( 0.000 4.108 0.000) 4.108 5.076 ( 0.000 -1.476 0.000) 1.476 5.076 ( 0.000 1.476 0.000) 1.476 5.166 ( 0.000 -1.902 0.000) 1.902 5.166 ( 0.000 1.902 0.000) 1.902 5.219 ( 0.000 -5.241 0.000) 5.241 5.219 ( 0.000 5.241 0.000) 5.241 5.747 ( 0.000 -1.015 0.000) 1.015 5.747 ( 0.000 1.015 0.000) 1.015 5.787 ( 0.000 -2.365 0.000) 2.365 5.787 ( 0.000 2.365 0.000) 2.365 ======================= Grid point 32 (20/42) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -0.843 -1.722 0.000) 1.917 1.610 ( -0.843 1.722 0.000) 1.917 1.708 ( -3.599 -5.011 0.000) 6.170 1.708 ( -3.599 5.011 0.000) 6.170 1.760 ( 0.881 -2.161 0.000) 2.334 1.760 ( 0.881 2.161 0.000) 2.334 1.782 ( -2.163 -6.018 0.000) 6.395 1.782 ( -2.163 6.018 0.000) 6.395 1.974 ( 1.791 -3.558 0.000) 3.983 1.974 ( 1.791 3.558 0.000) 3.983 2.000 ( 2.101 -5.827 0.000) 6.194 2.000 ( 2.101 5.827 0.000) 6.194 2.152 ( 2.194 -5.479 0.000) 5.902 2.152 ( 2.194 5.479 0.000) 5.902 2.225 ( -1.061 -4.503 0.000) 4.626 2.225 ( -1.061 4.503 0.000) 4.626 2.338 ( 1.916 -1.270 0.000) 2.299 2.338 ( 1.916 1.270 0.000) 2.299 2.400 ( -0.782 -3.388 0.000) 3.477 2.400 ( -0.782 3.388 0.000) 3.477 2.407 ( 1.415 -0.541 0.000) 1.515 2.407 ( 1.415 0.541 0.000) 1.515 2.511 ( -2.089 -0.609 0.000) 2.176 2.511 ( -2.089 0.609 0.000) 2.176 2.637 ( 3.458 -2.002 0.000) 3.996 2.637 ( 3.458 2.002 0.000) 3.996 2.779 ( -2.285 -8.252 0.000) 8.563 2.779 ( -2.285 8.252 0.000) 8.563 2.837 ( 0.604 -0.882 0.000) 1.069 2.837 ( 0.604 0.882 0.000) 1.069 2.909 ( -3.203 -10.667 0.000) 11.138 2.909 ( -3.203 10.667 0.000) 11.138 3.395 ( 1.049 -2.789 0.000) 2.980 3.395 ( 1.049 2.789 0.000) 2.980 3.450 ( -1.160 -2.755 0.000) 2.989 3.450 ( -1.160 2.755 0.000) 2.989 3.521 ( 7.940 -2.317 0.000) 8.271 3.521 ( 7.940 2.317 0.000) 8.271 3.547 ( 5.525 -1.618 0.000) 5.757 3.547 ( 5.525 1.618 0.000) 5.757 3.935 ( -4.719 -1.217 0.000) 4.874 3.935 ( -4.719 1.217 0.000) 4.874 3.978 ( -4.011 -3.522 0.000) 5.338 3.978 ( -4.011 3.522 0.000) 5.338 4.083 ( -0.414 -1.133 0.000) 1.206 4.083 ( -0.414 1.133 0.000) 1.206 4.097 ( -3.007 -3.846 0.000) 4.882 4.097 ( -3.007 3.846 0.000) 4.882 4.266 ( -2.141 -5.181 0.000) 5.606 4.266 ( -2.141 5.181 0.000) 5.606 4.313 ( -4.087 -2.204 0.000) 4.644 4.313 ( -4.087 2.204 0.000) 4.644 4.436 ( 1.189 -1.877 0.000) 2.222 4.436 ( 1.189 1.877 0.000) 2.222 4.441 ( -0.359 -0.903 0.000) 0.971 4.441 ( -0.359 0.903 0.000) 0.971 4.509 ( 1.651 -0.172 0.000) 1.660 4.509 ( 1.651 0.172 0.000) 1.660 4.539 ( 3.579 -1.201 0.000) 3.775 4.539 ( 3.579 1.201 0.000) 3.775 4.580 ( -0.602 -0.560 0.000) 0.822 4.580 ( -0.602 0.560 0.000) 0.822 4.663 ( 0.877 -3.567 0.000) 3.673 4.663 ( 0.877 3.567 0.000) 3.673 4.696 ( -0.861 -3.448 0.000) 3.554 4.696 ( -0.861 3.448 0.000) 3.554 4.780 ( 2.010 -3.384 0.000) 3.936 4.780 ( 2.010 3.384 0.000) 3.936 4.865 ( 1.858 -3.639 0.000) 4.086 4.865 ( 1.858 3.639 0.000) 4.086 4.869 ( -4.177 -4.272 0.000) 5.975 4.869 ( -4.177 4.272 0.000) 5.975 5.001 ( 0.625 -1.002 0.000) 1.181 5.001 ( 0.625 1.002 0.000) 1.181 5.076 ( -0.661 -1.506 0.000) 1.644 5.076 ( -0.661 1.506 0.000) 1.644 5.196 ( 1.813 -2.360 0.000) 2.975 5.196 ( 1.813 2.360 0.000) 2.975 5.213 ( -0.207 -2.841 0.000) 2.848 5.213 ( -0.207 2.841 0.000) 2.848 5.753 ( 0.609 -1.320 0.000) 1.454 5.753 ( 0.609 1.320 0.000) 1.454 5.782 ( -0.476 -2.293 0.000) 2.342 5.782 ( -0.476 2.293 0.000) 2.342 ======================= Grid point 34 (21/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -2.834 -4.131 0.000) 5.010 1.627 ( 2.834 -4.131 0.000) 5.010 1.627 ( -2.834 4.131 0.000) 5.010 1.627 ( 2.834 4.131 0.000) 5.010 1.769 ( -0.151 -4.999 0.000) 5.001 1.769 ( 0.151 -4.999 0.000) 5.001 1.769 ( -0.151 4.999 0.000) 5.001 1.769 ( 0.151 4.999 0.000) 5.001 2.009 ( -1.086 -4.846 0.000) 4.966 2.009 ( 1.086 -4.846 0.000) 4.966 2.009 ( -1.086 4.846 0.000) 4.966 2.009 ( 1.086 4.846 0.000) 4.966 2.194 ( -1.834 -5.196 0.000) 5.510 2.194 ( 1.834 -5.196 0.000) 5.510 2.194 ( -1.834 5.196 0.000) 5.510 2.194 ( 1.834 5.196 0.000) 5.510 2.376 ( -1.561 -3.608 0.000) 3.931 2.376 ( 1.561 -3.608 0.000) 3.931 2.376 ( -1.561 3.608 0.000) 3.931 2.376 ( 1.561 3.608 0.000) 3.931 2.456 ( -3.005 -0.810 0.000) 3.112 2.456 ( -3.005 0.810 0.000) 3.112 2.456 ( 3.005 -0.810 0.000) 3.112 2.456 ( 3.005 0.810 0.000) 3.112 2.714 ( -3.822 -3.144 0.000) 4.949 2.714 ( 3.822 -3.144 0.000) 4.949 2.714 ( -3.822 3.144 0.000) 4.949 2.714 ( 3.822 3.144 0.000) 4.949 2.858 ( -1.666 -4.558 0.000) 4.853 2.858 ( 1.666 -4.558 0.000) 4.853 2.858 ( -1.666 4.558 0.000) 4.853 2.858 ( 1.666 4.558 0.000) 4.853 3.421 ( -1.508 -3.058 0.000) 3.410 3.421 ( 1.508 -3.058 0.000) 3.410 3.421 ( -1.508 3.058 0.000) 3.410 3.421 ( 1.508 3.058 0.000) 3.410 3.645 ( -0.177 -1.016 0.000) 1.031 3.645 ( 0.177 -1.016 0.000) 1.031 3.645 ( -0.177 1.016 0.000) 1.031 3.645 ( 0.177 1.016 0.000) 1.031 3.867 ( -2.236 -2.693 0.000) 3.500 3.867 ( 2.236 -2.693 0.000) 3.500 3.867 ( -2.236 2.693 0.000) 3.500 3.867 ( 2.236 2.693 0.000) 3.500 4.076 ( -0.178 -2.675 0.000) 2.681 4.076 ( 0.178 -2.675 0.000) 2.681 4.076 ( -0.178 2.675 0.000) 2.681 4.076 ( 0.178 2.675 0.000) 2.681 4.253 ( -1.196 -3.791 0.000) 3.975 4.253 ( 1.196 -3.791 0.000) 3.975 4.253 ( -1.196 3.791 0.000) 3.975 4.253 ( 1.196 3.791 0.000) 3.975 4.443 ( -0.197 -0.407 0.000) 0.452 4.443 ( 0.197 -0.407 0.000) 0.452 4.443 ( -0.197 0.407 0.000) 0.452 4.443 ( 0.197 0.407 0.000) 0.452 4.544 ( -1.571 -0.385 0.000) 1.618 4.544 ( -1.571 0.385 0.000) 1.618 4.544 ( 1.571 -0.385 0.000) 1.618 4.544 ( 1.571 0.385 0.000) 1.618 4.652 ( -3.500 -2.498 0.000) 4.300 4.652 ( 3.500 -2.498 0.000) 4.300 4.652 ( -3.500 2.498 0.000) 4.300 4.652 ( 3.500 2.498 0.000) 4.300 4.701 ( -3.329 -5.659 0.000) 6.566 4.701 ( 3.329 -5.659 0.000) 6.566 4.701 ( -3.329 5.659 0.000) 6.566 4.701 ( 3.329 5.659 0.000) 6.566 4.882 ( -0.739 -1.633 0.000) 1.792 4.882 ( 0.739 -1.633 0.000) 1.792 4.882 ( -0.739 1.633 0.000) 1.792 4.882 ( 0.739 1.633 0.000) 1.792 5.034 ( -2.762 -2.877 0.000) 3.988 5.034 ( 2.762 -2.877 0.000) 3.988 5.034 ( -2.762 2.877 0.000) 3.988 5.034 ( 2.762 2.877 0.000) 3.988 5.215 ( -0.032 -1.316 0.000) 1.316 5.215 ( 0.032 -1.316 0.000) 1.316 5.215 ( -0.032 1.316 0.000) 1.316 5.215 ( 0.032 1.316 0.000) 1.316 5.769 ( -0.806 -1.912 0.000) 2.075 5.769 ( 0.806 -1.912 0.000) 2.075 5.769 ( -0.806 1.912 0.000) 2.075 5.769 ( 0.806 1.912 0.000) 2.075 ======================= Grid point 65 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 0.000 0.000 16.743) 16.743 0.511 ( 0.000 0.000 21.677) 21.677 0.718 ( 0.000 0.000 -9.713) 9.713 0.875 ( 0.000 0.000 35.187) 35.187 0.952 ( 0.000 0.000 -16.594) 16.594 1.136 ( 0.000 0.000 15.744) 15.744 1.264 ( 0.000 0.000 3.509) 3.509 1.335 ( 0.000 0.000 6.670) 6.670 1.376 ( 0.000 0.000 -5.094) 5.094 1.448 ( 0.000 0.000 2.968) 2.968 1.479 ( 0.000 0.000 -0.732) 0.732 1.541 ( 0.000 0.000 6.046) 6.046 1.550 ( 0.000 0.000 -13.046) 13.046 1.620 ( 0.000 0.000 -1.292) 1.292 1.709 ( 0.000 0.000 0.924) 0.924 1.724 ( 0.000 0.000 -23.503) 23.503 1.731 ( 0.000 0.000 -0.836) 0.836 1.744 ( 0.000 0.000 -13.977) 13.977 2.010 ( 0.000 0.000 0.270) 0.270 2.107 ( 0.000 0.000 -0.967) 0.967 2.240 ( 0.000 0.000 3.771) 3.771 2.283 ( 0.000 0.000 -1.252) 1.252 2.449 ( 0.000 0.000 0.565) 0.565 2.466 ( 0.000 0.000 -0.767) 0.767 2.479 ( 0.000 0.000 3.010) 3.010 2.512 ( 0.000 0.000 0.180) 0.180 2.528 ( 0.000 0.000 2.121) 2.121 2.592 ( 0.000 0.000 1.228) 1.228 2.622 ( 0.000 0.000 -1.117) 1.117 2.705 ( 0.000 0.000 -12.162) 12.162 2.752 ( 0.000 0.000 8.426) 8.426 2.941 ( 0.000 0.000 -1.010) 1.010 3.163 ( 0.000 0.000 2.049) 2.049 3.228 ( 0.000 0.000 -3.692) 3.692 3.293 ( 0.000 0.000 4.930) 4.930 3.369 ( 0.000 0.000 -1.619) 1.619 3.461 ( 0.000 0.000 2.258) 2.258 3.499 ( 0.000 0.000 2.360) 2.360 3.674 ( 0.000 0.000 1.253) 1.253 3.704 ( 0.000 0.000 0.332) 0.332 3.733 ( 0.000 0.000 0.620) 0.620 3.751 ( 0.000 0.000 -0.804) 0.804 3.835 ( 0.000 0.000 1.612) 1.612 3.919 ( 0.000 0.000 0.371) 0.371 3.933 ( 0.000 0.000 -0.744) 0.744 3.942 ( 0.000 0.000 -5.728) 5.728 3.949 ( 0.000 0.000 0.580) 0.580 3.963 ( 0.000 0.000 -0.707) 0.707 4.006 ( 0.000 0.000 1.228) 1.228 4.038 ( 0.000 0.000 -1.268) 1.268 4.072 ( 0.000 0.000 3.001) 3.001 4.076 ( 0.000 0.000 2.861) 2.861 4.103 ( 0.000 0.000 2.961) 2.961 4.132 ( 0.000 0.000 -1.550) 1.550 4.140 ( 0.000 0.000 -2.709) 2.709 4.200 ( 0.000 0.000 -5.796) 5.796 4.227 ( 0.000 0.000 0.884) 0.884 4.239 ( 0.000 0.000 -0.269) 0.269 4.291 ( 0.000 0.000 3.547) 3.547 4.346 ( 0.000 0.000 0.466) 0.466 4.357 ( 0.000 0.000 -1.420) 1.420 4.364 ( 0.000 0.000 -0.946) 0.946 4.390 ( 0.000 0.000 0.405) 0.405 4.394 ( 0.000 0.000 0.081) 0.081 4.438 ( 0.000 0.000 0.676) 0.676 4.441 ( 0.000 0.000 -0.164) 0.164 4.643 ( 0.000 0.000 7.109) 7.109 4.748 ( 0.000 0.000 -2.379) 2.379 4.833 ( 0.000 0.000 1.217) 1.217 4.836 ( 0.000 0.000 2.337) 2.337 4.924 ( 0.000 0.000 -2.228) 2.228 4.935 ( 0.000 0.000 -4.442) 4.442 5.189 ( 0.000 0.000 -0.516) 0.516 5.236 ( 0.000 0.000 -4.072) 4.072 5.388 ( 0.000 0.000 1.371) 1.371 5.444 ( 0.000 0.000 -1.496) 1.496 5.491 ( 0.000 0.000 7.287) 7.287 5.563 ( 0.000 0.000 -2.307) 2.307 5.697 ( 0.000 0.000 1.426) 1.426 5.789 ( 0.000 0.000 -4.432) 4.432 6.051 ( 0.000 0.000 5.556) 5.556 6.168 ( 0.000 0.000 -3.871) 3.871 6.529 ( 0.000 0.000 4.733) 4.733 6.635 ( 0.000 0.000 -3.915) 3.915 ======================= Grid point 66 (23/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 14.644 0.000 11.789) 18.800 0.646 ( 11.454 0.000 16.185) 19.828 0.820 ( 9.277 0.000 -6.750) 11.473 0.998 ( 3.130 0.000 -11.846) 12.252 1.022 ( 12.315 0.000 25.278) 28.118 1.091 ( -5.964 0.000 15.330) 16.449 1.183 ( -6.386 0.000 2.172) 6.745 1.289 ( -6.057 0.000 1.790) 6.316 1.319 ( -5.198 0.000 -6.880) 8.623 1.443 ( 0.660 0.000 8.816) 8.840 1.481 ( 0.181 0.000 -2.664) 2.670 1.549 ( 0.838 0.000 5.239) 5.306 1.575 ( 1.243 0.000 -5.304) 5.448 1.607 ( -1.320 0.000 -0.109) 1.325 1.719 ( 2.412 0.000 -12.100) 12.338 1.723 ( 1.086 0.000 0.564) 1.224 1.738 ( 0.433 0.000 -0.550) 0.700 1.823 ( 4.518 0.000 -23.692) 24.119 1.964 ( -2.592 0.000 2.189) 3.393 2.102 ( -3.525 0.000 -6.570) 7.456 2.158 ( -1.753 0.000 7.529) 7.730 2.344 ( 2.167 0.000 -5.259) 5.688 2.457 ( -0.471 0.000 2.490) 2.534 2.470 ( 1.912 0.000 0.662) 2.023 2.480 ( -4.239 0.000 3.151) 5.282 2.490 ( 2.091 0.000 -0.967) 2.304 2.574 ( -1.624 0.000 1.238) 2.042 2.594 ( 0.461 0.000 -2.245) 2.291 2.602 ( -1.822 0.000 -1.023) 2.089 2.608 ( -5.426 0.000 1.004) 5.518 2.685 ( -1.721 0.000 -10.627) 10.766 2.774 ( -12.644 0.000 -8.799) 15.404 3.192 ( 0.657 0.000 9.211) 9.234 3.251 ( -2.113 0.000 7.285) 7.585 3.284 ( 3.181 0.000 1.917) 3.714 3.365 ( -1.782 0.000 -0.822) 1.962 3.443 ( 2.742 0.000 3.531) 4.471 3.580 ( 3.209 0.000 -5.535) 6.398 3.652 ( -3.262 0.000 5.430) 6.335 3.754 ( 1.943 0.000 0.554) 2.020 3.769 ( 1.746 0.000 -0.725) 1.890 3.782 ( 7.020 0.000 2.732) 7.533 3.824 ( -6.914 0.000 -4.709) 8.366 3.876 ( 5.014 0.000 -3.688) 6.224 3.880 ( -2.812 0.000 0.151) 2.816 3.886 ( -3.162 0.000 -0.217) 3.169 3.966 ( 0.731 0.000 0.046) 0.732 3.974 ( 0.306 0.000 -0.681) 0.747 4.015 ( 0.736 0.000 1.411) 1.591 4.036 ( -0.260 0.000 0.027) 0.261 4.110 ( 2.762 0.000 2.655) 3.831 4.111 ( 2.764 0.000 1.076) 2.966 4.140 ( 3.386 0.000 0.940) 3.514 4.150 ( 0.981 0.000 -2.022) 2.248 4.213 ( -1.272 0.000 0.563) 1.390 4.220 ( -1.677 0.000 -0.166) 1.686 4.251 ( 4.162 0.000 0.893) 4.257 4.271 ( 3.803 0.000 -2.709) 4.669 4.342 ( 0.405 0.000 1.052) 1.127 4.353 ( 0.521 0.000 0.280) 0.591 4.355 ( -3.819 0.000 1.429) 4.078 4.365 ( 0.057 0.000 -0.716) 0.719 4.388 ( -0.078 0.000 0.364) 0.373 4.390 ( 2.743 0.000 1.158) 2.978 4.392 ( -0.179 0.000 0.102) 0.206 4.458 ( 6.277 0.000 -4.534) 7.743 4.642 ( -1.092 0.000 8.653) 8.722 4.757 ( -0.107 0.000 -0.173) 0.203 4.809 ( 0.654 0.000 1.036) 1.225 4.886 ( 1.846 0.000 2.737) 3.302 4.904 ( -0.928 0.000 -5.342) 5.422 4.955 ( 0.657 0.000 -2.818) 2.894 5.155 ( -2.453 0.000 0.427) 2.490 5.202 ( -2.575 0.000 -2.621) 3.674 5.289 ( -6.344 0.000 1.083) 6.436 5.330 ( -6.221 0.000 -0.784) 6.270 5.573 ( 4.118 0.000 4.152) 5.847 5.625 ( 3.506 0.000 -0.459) 3.536 5.705 ( -0.168 0.000 -2.406) 2.412 5.758 ( -2.734 0.000 -4.030) 4.870 6.112 ( 5.348 0.000 4.757) 7.157 6.213 ( 4.129 0.000 -3.322) 5.299 6.451 ( -11.576 0.000 5.156) 12.672 6.461 ( -6.047 0.000 2.090) 6.398 ======================= Grid point 67 (24/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -12.078 0.000 11.327) 16.558 0.867 ( 12.078 0.000 11.327) 16.558 0.900 ( -11.924 0.000 8.740) 14.784 0.900 ( 11.924 0.000 8.740) 14.784 1.074 ( -11.439 0.000 -1.398) 11.524 1.074 ( 11.439 0.000 -1.398) 11.524 1.191 ( -6.355 0.000 -10.166) 11.989 1.191 ( 6.355 0.000 -10.166) 11.989 1.322 ( -12.458 0.000 10.371) 16.210 1.322 ( 12.458 0.000 10.371) 16.210 1.546 ( -3.883 0.000 4.813) 6.184 1.546 ( 3.883 0.000 4.813) 6.184 1.575 ( -1.607 0.000 2.835) 3.259 1.575 ( 1.607 0.000 2.835) 3.259 1.740 ( -0.349 0.000 -0.103) 0.364 1.740 ( 0.349 0.000 -0.103) 0.364 1.808 ( -6.251 0.000 -11.244) 12.865 1.808 ( 6.251 0.000 -11.244) 12.865 1.981 ( -4.329 0.000 -4.384) 6.161 1.981 ( 4.329 0.000 -4.384) 6.161 2.284 ( -8.244 0.000 -2.321) 8.564 2.284 ( 8.244 0.000 -2.321) 8.564 2.438 ( -3.556 0.000 -4.116) 5.440 2.438 ( 3.556 0.000 -4.116) 5.440 2.513 ( -1.540 0.000 0.167) 1.549 2.513 ( 1.540 0.000 0.167) 1.549 2.545 ( -1.816 0.000 -2.098) 2.775 2.545 ( 1.816 0.000 -2.098) 2.775 2.558 ( -1.738 0.000 -0.211) 1.751 2.558 ( 1.738 0.000 -0.211) 1.751 2.658 ( -0.716 0.000 -6.650) 6.689 2.658 ( 0.716 0.000 -6.650) 6.689 3.211 ( -1.603 0.000 10.295) 10.419 3.211 ( 1.603 0.000 10.295) 10.419 3.327 ( -1.711 0.000 1.224) 2.104 3.327 ( 1.711 0.000 1.224) 2.104 3.537 ( -5.158 0.000 3.736) 6.369 3.537 ( 5.158 0.000 3.736) 6.369 3.692 ( -5.584 0.000 -5.402) 7.770 3.692 ( 5.584 0.000 -5.402) 7.770 3.799 ( -1.113 0.000 0.047) 1.114 3.799 ( 1.113 0.000 0.047) 1.114 3.833 ( -0.704 0.000 -0.159) 0.722 3.833 ( 0.704 0.000 -0.159) 0.722 3.912 ( -3.307 0.000 1.238) 3.531 3.912 ( 3.307 0.000 1.238) 3.531 3.975 ( -0.179 0.000 -0.316) 0.363 3.975 ( 0.179 0.000 -0.316) 0.363 4.028 ( -0.503 0.000 0.816) 0.958 4.028 ( 0.503 0.000 0.816) 0.958 4.165 ( -1.612 0.000 -0.324) 1.644 4.165 ( 1.612 0.000 -0.324) 1.644 4.175 ( -2.400 0.000 -1.025) 2.610 4.175 ( 2.400 0.000 -1.025) 2.610 4.187 ( -0.574 0.000 -0.070) 0.578 4.187 ( 0.574 0.000 -0.070) 0.578 4.262 ( -1.062 0.000 1.277) 1.661 4.262 ( 1.062 0.000 1.277) 1.661 4.319 ( -1.298 0.000 -0.526) 1.401 4.319 ( 1.298 0.000 -0.526) 1.401 4.363 ( -0.337 0.000 -0.172) 0.379 4.363 ( 0.337 0.000 -0.172) 0.379 4.388 ( -0.119 0.000 0.200) 0.233 4.388 ( 0.119 0.000 0.200) 0.233 4.526 ( -6.780 0.000 5.205) 8.548 4.526 ( 6.780 0.000 5.205) 8.548 4.689 ( -8.225 0.000 -2.399) 8.567 4.689 ( 8.225 0.000 -2.399) 8.567 4.842 ( -2.986 0.000 0.115) 2.988 4.842 ( 2.986 0.000 0.115) 2.988 4.940 ( -2.539 0.000 -2.665) 3.681 4.940 ( 2.539 0.000 -2.665) 3.681 5.158 ( -2.844 0.000 1.877) 3.408 5.158 ( 2.844 0.000 1.877) 3.408 5.227 ( -2.825 0.000 -0.980) 2.990 5.227 ( 2.825 0.000 -0.980) 2.990 5.646 ( -2.609 0.000 0.988) 2.790 5.646 ( 2.609 0.000 0.988) 2.790 5.706 ( -1.860 0.000 -3.259) 3.753 5.706 ( 1.860 0.000 -3.259) 3.753 6.245 ( -7.154 0.000 5.014) 8.736 6.245 ( 7.154 0.000 5.014) 8.736 6.332 ( -5.607 0.000 -1.059) 5.706 6.332 ( 5.607 0.000 -1.059) 5.706 ======================= Grid point 70 (25/42) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 0.000 14.236 10.659) 17.784 0.652 ( 0.000 12.606 15.608) 20.063 0.809 ( 0.000 8.258 -9.038) 12.242 1.042 ( 0.000 5.488 -14.620) 15.616 1.150 ( 0.000 4.583 9.584) 10.623 1.204 ( 0.000 26.231 22.498) 34.557 1.358 ( 0.000 3.086 6.717) 7.392 1.375 ( 0.000 7.203 2.363) 7.580 1.428 ( 0.000 1.591 -7.818) 7.979 1.478 ( 0.000 1.460 1.578) 2.149 1.492 ( 0.000 1.933 -4.384) 4.791 1.539 ( 0.000 8.160 2.549) 8.549 1.638 ( 0.000 8.178 5.561) 9.890 1.717 ( 0.000 7.925 -1.450) 8.057 1.773 ( 0.000 3.472 -10.783) 11.328 1.796 ( 0.000 11.098 -13.076) 17.151 1.883 ( 0.000 8.479 0.022) 8.479 1.902 ( 0.000 12.916 -2.441) 13.144 2.096 ( 0.000 9.269 -5.038) 10.550 2.133 ( 0.000 1.368 0.126) 1.374 2.250 ( 0.000 2.569 6.616) 7.097 2.296 ( 0.000 1.593 -1.267) 2.036 2.388 ( 0.000 -1.519 -0.825) 1.728 2.422 ( 0.000 -1.773 -1.235) 2.161 2.469 ( 0.000 -1.348 5.063) 5.239 2.497 ( 0.000 -1.125 0.163) 1.137 2.550 ( 0.000 -1.194 -4.068) 4.240 2.623 ( 0.000 2.799 1.229) 3.057 2.668 ( 0.000 4.115 -2.200) 4.667 2.689 ( 0.000 -0.910 -11.586) 11.622 2.866 ( 0.000 10.685 9.107) 14.039 3.033 ( 0.000 8.120 -0.295) 8.125 3.116 ( 0.000 -3.864 2.579) 4.645 3.196 ( 0.000 -2.963 -3.882) 4.884 3.259 ( 0.000 -2.239 3.281) 3.972 3.291 ( 0.000 -4.842 0.646) 4.885 3.416 ( 0.000 -3.131 1.837) 3.630 3.466 ( 0.000 -2.620 0.542) 2.676 3.641 ( 0.000 -2.688 1.003) 2.869 3.644 ( 0.000 -4.993 2.062) 5.402 3.792 ( 0.000 -1.155 -0.471) 1.247 3.837 ( 0.000 5.704 -1.041) 5.798 3.837 ( 0.000 6.228 0.701) 6.267 3.869 ( 0.000 -2.578 -3.653) 4.471 3.957 ( 0.000 -2.209 1.601) 2.729 3.965 ( 0.000 -0.326 0.755) 0.823 4.004 ( 0.000 -3.368 1.664) 3.757 4.029 ( 0.000 2.661 -0.640) 2.737 4.038 ( 0.000 8.762 0.513) 8.777 4.065 ( 0.000 5.635 -0.417) 5.650 4.088 ( 0.000 2.472 -0.898) 2.631 4.099 ( 0.000 4.754 -1.072) 4.874 4.126 ( 0.000 5.432 1.491) 5.633 4.144 ( 0.000 5.092 0.503) 5.116 4.234 ( 0.000 4.036 -0.117) 4.038 4.266 ( 0.000 2.991 0.846) 3.108 4.272 ( 0.000 1.965 -4.208) 4.644 4.278 ( 0.000 0.466 1.938) 1.994 4.306 ( 0.000 2.521 -2.270) 3.392 4.307 ( 0.000 -1.945 -0.268) 1.963 4.383 ( 0.000 3.805 2.851) 4.755 4.444 ( 0.000 6.690 -1.860) 6.944 4.451 ( 0.000 5.934 1.477) 6.116 4.483 ( 0.000 6.096 -1.251) 6.224 4.522 ( 0.000 5.701 0.895) 5.770 4.549 ( 0.000 5.857 -0.858) 5.920 4.635 ( 0.000 -0.580 5.192) 5.224 4.726 ( 0.000 -1.871 -3.221) 3.725 4.824 ( 0.000 -0.849 1.549) 1.766 4.845 ( 0.000 0.677 2.000) 2.112 4.913 ( 0.000 -1.886 -3.885) 4.319 4.921 ( 0.000 -0.098 -2.266) 2.268 5.179 ( 0.000 -0.993 -0.634) 1.178 5.214 ( 0.000 -2.029 -3.327) 3.897 5.345 ( 0.000 -4.029 1.631) 4.347 5.421 ( 0.000 -2.259 -2.483) 3.357 5.436 ( 0.000 -5.082 6.269) 8.070 5.496 ( 0.000 -6.292 -1.599) 6.492 5.748 ( 0.000 -3.395 -1.973) 3.927 5.763 ( 0.000 4.092 -6.137) 7.376 6.016 ( 0.000 -3.187 5.115) 6.027 6.125 ( 0.000 -4.016 -3.667) 5.438 6.430 ( 0.000 -8.773 2.861) 9.228 6.451 ( 0.000 -12.708 3.189) 13.102 ======================= Grid point 71 (26/42) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 11.928 9.453 9.594) 17.991 0.748 ( 8.323 10.450 13.855) 19.247 0.898 ( 8.149 7.031 -8.223) 13.545 1.095 ( 1.012 2.723 0.282) 2.919 1.114 ( -0.749 8.091 -3.581) 8.880 1.244 ( -6.099 9.025 5.039) 12.002 1.276 ( -1.544 11.842 8.722) 14.788 1.325 ( -4.624 6.268 2.112) 8.070 1.397 ( -2.003 5.059 -3.836) 6.658 1.486 ( 4.639 6.699 8.383) 11.690 1.527 ( 0.430 4.080 -0.463) 4.128 1.599 ( 3.696 5.183 1.495) 6.539 1.643 ( 0.569 7.657 4.651) 8.977 1.701 ( -0.836 8.210 -0.695) 8.282 1.747 ( 0.654 4.891 -7.521) 8.995 1.826 ( -0.426 10.174 -4.764) 11.242 1.909 ( 1.292 12.531 -3.967) 13.208 1.923 ( 3.473 4.874 -5.188) 7.920 2.039 ( -3.508 8.164 -2.680) 9.281 2.127 ( -4.584 2.897 -4.848) 7.274 2.198 ( 0.833 5.229 5.388) 7.554 2.337 ( 0.798 0.132 -3.937) 4.019 2.402 ( 1.825 -2.287 1.605) 3.337 2.418 ( -0.142 -0.820 0.906) 1.231 2.471 ( 0.143 -0.307 0.117) 0.359 2.520 ( -2.116 -1.266 -4.696) 5.304 2.560 ( 1.940 -2.605 -0.704) 3.324 2.608 ( -1.037 4.104 0.358) 4.248 2.623 ( -2.746 0.588 -2.682) 3.883 2.669 ( -2.395 3.509 -4.457) 6.157 2.735 ( -6.179 7.912 0.788) 10.070 2.873 ( -11.056 7.865 -7.513) 15.509 3.159 ( 1.415 -2.516 9.001) 9.452 3.220 ( -1.790 -2.084 5.962) 6.564 3.257 ( 2.613 -2.112 1.097) 3.534 3.306 ( -0.148 -4.162 -0.990) 4.281 3.414 ( 2.647 -1.765 4.674) 5.654 3.545 ( 4.005 -2.537 -5.033) 6.915 3.597 ( -3.377 -4.152 5.555) 7.714 3.716 ( 4.068 -4.600 1.389) 6.296 3.761 ( -5.489 -2.697 -2.160) 6.486 3.800 ( 1.431 -2.578 -1.803) 3.456 3.859 ( 1.730 5.973 0.741) 6.262 3.878 ( 2.818 5.633 -1.148) 6.402 3.954 ( 1.393 -0.837 1.225) 2.035 3.975 ( -2.749 4.522 -0.204) 5.296 3.998 ( -2.286 5.836 -0.718) 6.308 4.021 ( 0.681 3.604 -2.128) 4.241 4.062 ( 1.906 3.342 -0.016) 3.847 4.070 ( 3.275 0.855 -0.263) 3.395 4.120 ( 1.052 5.403 0.155) 5.507 4.124 ( 1.769 3.862 -0.255) 4.256 4.165 ( 1.751 1.418 0.942) 2.442 4.181 ( 1.696 0.953 0.005) 1.945 4.231 ( -0.307 2.442 0.761) 2.576 4.274 ( 0.695 4.580 1.468) 4.860 4.281 ( -0.540 -0.326 -2.900) 2.968 4.305 ( 0.961 3.390 -0.318) 3.538 4.326 ( 3.496 -0.686 0.325) 3.577 4.336 ( 2.166 -0.760 0.156) 2.301 4.398 ( 2.288 3.833 2.628) 5.180 4.446 ( -0.647 6.087 0.910) 6.188 4.456 ( 0.055 6.292 -0.364) 6.303 4.477 ( -1.778 7.531 -1.505) 7.883 4.501 ( -1.780 7.621 -0.093) 7.827 4.511 ( 0.790 2.780 -1.987) 3.507 4.647 ( 0.873 0.343 6.252) 6.322 4.742 ( 0.521 -1.024 -1.208) 1.667 4.811 ( 0.864 0.216 1.147) 1.452 4.880 ( 1.355 -0.447 2.467) 2.850 4.894 ( -0.860 -0.727 -4.585) 4.721 4.945 ( 0.916 -0.554 -2.473) 2.695 5.144 ( -2.573 -0.944 0.202) 2.749 5.180 ( -2.504 -2.085 -2.166) 3.913 5.257 ( -5.644 -2.991 1.490) 6.559 5.297 ( -5.923 -3.097 -0.186) 6.686 5.540 ( 4.589 -3.562 2.167) 6.200 5.562 ( 3.941 -5.834 -1.380) 7.174 5.714 ( -2.398 -2.670 -2.011) 4.114 5.738 ( -2.690 1.861 -4.703) 5.728 6.063 ( 4.203 -4.422 4.687) 7.694 6.161 ( 3.228 -4.913 -3.105) 6.648 6.340 ( -8.094 -8.806 5.484) 13.158 6.374 ( -4.861 -7.775 0.952) 9.218 ======================= Grid point 72 (27/42) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -6.249 7.041 10.440) 14.057 0.928 ( 6.249 7.041 10.440) 14.057 0.996 ( -11.731 5.844 7.533) 15.117 0.996 ( 11.731 5.844 7.533) 15.117 1.118 ( -10.707 4.556 -3.872) 12.264 1.118 ( 10.707 4.556 -3.872) 12.264 1.237 ( -6.064 5.932 -10.433) 13.447 1.237 ( 6.064 5.932 -10.433) 13.447 1.453 ( -5.451 7.962 5.931) 11.326 1.453 ( 5.451 7.962 5.931) 11.326 1.605 ( -2.833 7.064 4.160) 8.674 1.605 ( 2.833 7.064 4.160) 8.674 1.683 ( -2.963 9.937 4.628) 11.355 1.683 ( 2.963 9.937 4.628) 11.355 1.791 ( -3.119 5.615 -2.090) 6.754 1.791 ( 3.119 5.615 -2.090) 6.754 1.942 ( -2.012 8.858 -3.396) 9.698 1.942 ( 2.012 8.858 -3.396) 9.698 2.020 ( -2.490 5.969 -4.192) 7.708 2.020 ( 2.490 5.969 -4.192) 7.708 2.301 ( -5.272 1.929 -3.022) 6.375 2.301 ( 5.272 1.929 -3.022) 6.375 2.414 ( -2.323 -0.092 -1.257) 2.643 2.414 ( 2.323 -0.092 -1.257) 2.643 2.469 ( -3.035 -1.337 -0.884) 3.433 2.469 ( 3.035 -1.337 -0.884) 3.433 2.563 ( -0.194 0.011 -3.319) 3.324 2.563 ( 0.194 0.011 -3.319) 3.324 2.645 ( -0.339 5.812 -0.403) 5.835 2.645 ( 0.339 5.812 -0.403) 5.835 2.702 ( -4.091 5.114 -5.613) 8.625 2.702 ( 4.091 5.114 -5.613) 8.625 3.185 ( -1.573 -1.765 8.773) 9.086 3.185 ( 1.573 -1.765 8.773) 9.086 3.289 ( -1.111 -2.960 0.640) 3.226 3.289 ( 1.111 -2.960 0.640) 3.226 3.502 ( -4.893 -2.389 5.059) 7.432 3.502 ( 4.893 -2.389 5.059) 7.432 3.639 ( -5.047 -3.000 -4.805) 7.587 3.639 ( 5.047 -3.000 -4.805) 7.587 3.800 ( -2.017 -5.385 2.159) 6.142 3.800 ( 2.017 -5.385 2.159) 6.142 3.909 ( -2.987 6.214 0.227) 6.899 3.909 ( 2.987 6.214 0.227) 6.899 3.935 ( -3.017 7.104 -0.354) 7.726 3.935 ( 3.017 7.104 -0.354) 7.726 4.009 ( -1.900 0.481 -3.630) 4.125 4.009 ( 1.900 0.481 -3.630) 4.125 4.111 ( -2.016 2.404 0.136) 3.140 4.111 ( 2.016 2.404 0.136) 3.140 4.126 ( -1.437 3.745 -0.306) 4.023 4.126 ( 1.437 3.745 -0.306) 4.023 4.205 ( -1.437 0.144 0.817) 1.659 4.205 ( 1.437 0.144 0.817) 1.659 4.233 ( -3.139 0.869 -0.823) 3.360 4.233 ( 3.139 0.869 -0.823) 3.360 4.302 ( -1.717 5.042 1.387) 5.504 4.302 ( 1.717 5.042 1.387) 5.504 4.348 ( -1.125 2.880 0.047) 3.092 4.348 ( 1.125 2.880 0.047) 3.092 4.429 ( -0.476 5.501 0.345) 5.532 4.429 ( 0.476 5.501 0.345) 5.532 4.458 ( -1.181 5.717 0.689) 5.878 4.458 ( 1.181 5.717 0.689) 5.878 4.526 ( -2.705 0.342 1.603) 3.163 4.526 ( 2.705 0.342 1.603) 3.163 4.705 ( -4.854 1.309 0.616) 5.065 4.705 ( 4.854 1.309 0.616) 5.065 4.846 ( -2.452 0.500 -0.622) 2.578 4.846 ( 2.452 0.500 -0.622) 2.578 4.924 ( -2.865 -1.062 -2.362) 3.862 4.924 ( 2.865 -1.062 -2.362) 3.862 5.142 ( -2.428 -1.384 1.354) 3.106 5.142 ( 2.428 -1.384 1.354) 3.106 5.202 ( -2.642 -2.397 -0.393) 3.589 5.202 ( 2.642 -2.397 -0.393) 3.589 5.607 ( -0.969 -4.887 -0.894) 5.062 5.607 ( 0.969 -4.887 -0.894) 5.062 5.685 ( -1.049 -0.538 -2.121) 2.427 5.685 ( 1.049 -0.538 -2.121) 2.427 6.170 ( -5.723 -6.655 4.843) 10.025 6.170 ( 5.723 -6.655 4.843) 10.025 6.268 ( -4.463 -5.814 -1.265) 7.438 6.268 ( 4.463 -5.814 -1.265) 7.438 ======================= Grid point 75 (28/42) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.000 16.605 4.708) 17.260 0.954 ( 0.000 15.256 3.265) 15.602 1.028 ( 0.000 13.162 -3.473) 13.613 1.155 ( 0.000 6.893 -6.453) 9.442 1.311 ( 0.000 9.436 -0.478) 9.448 1.432 ( 0.000 2.586 -5.726) 6.283 1.445 ( 0.000 5.413 3.934) 6.692 1.478 ( 0.000 4.097 1.739) 4.451 1.564 ( 0.000 6.433 -3.489) 7.318 1.577 ( 0.000 6.336 -4.644) 7.856 1.734 ( 0.000 8.704 6.424) 10.817 1.791 ( 0.000 18.506 6.853) 19.734 1.816 ( 0.000 9.354 4.885) 10.553 1.873 ( 0.000 11.832 3.877) 12.451 1.925 ( 0.000 10.879 -3.645) 11.473 1.998 ( 0.000 5.603 4.030) 6.902 2.094 ( 0.000 3.886 0.579) 3.929 2.134 ( 0.000 1.687 6.505) 6.720 2.135 ( 0.000 14.992 -4.808) 15.745 2.257 ( 0.000 1.680 -5.066) 5.337 2.345 ( 0.000 2.459 1.831) 3.066 2.381 ( 0.000 0.242 -1.870) 1.886 2.407 ( 0.000 8.297 2.649) 8.709 2.467 ( 0.000 0.590 1.246) 1.378 2.477 ( 0.000 2.276 -2.228) 3.185 2.502 ( 0.000 8.784 -4.192) 9.733 2.570 ( 0.000 6.897 -1.820) 7.133 2.663 ( 0.000 2.912 -7.532) 8.076 2.765 ( 0.000 10.036 -3.741) 10.711 2.790 ( 0.000 9.099 -3.434) 9.725 3.019 ( 0.000 -5.547 3.078) 6.343 3.089 ( 0.000 -2.974 -1.743) 3.447 3.134 ( 0.000 9.554 4.002) 10.358 3.200 ( 0.000 -3.892 3.547) 5.266 3.216 ( 0.000 8.027 0.251) 8.031 3.230 ( 0.000 -0.428 1.829) 1.879 3.374 ( 0.000 -0.749 -0.093) 0.755 3.426 ( 0.000 -0.876 -3.097) 3.218 3.540 ( 0.000 -3.344 3.221) 4.643 3.575 ( 0.000 -3.370 0.676) 3.437 3.746 ( 0.000 -2.749 -1.027) 2.935 3.779 ( 0.000 -4.516 -3.495) 5.711 3.891 ( 0.000 -4.018 0.944) 4.128 3.891 ( 0.000 -4.112 1.000) 4.232 3.960 ( 0.000 -0.063 1.188) 1.189 3.975 ( 0.000 4.020 0.586) 4.062 3.999 ( 0.000 4.469 0.140) 4.471 4.005 ( 0.000 -1.439 -0.897) 1.696 4.162 ( 0.000 4.799 0.585) 4.834 4.184 ( 0.000 4.217 1.176) 4.378 4.203 ( 0.000 4.842 -1.109) 4.968 4.208 ( 0.000 4.971 1.396) 5.164 4.212 ( 0.000 0.852 1.763) 1.958 4.246 ( 0.000 2.167 -1.269) 2.511 4.261 ( 0.000 3.064 -1.658) 3.484 4.298 ( 0.000 1.641 -4.932) 5.198 4.341 ( 0.000 3.348 1.061) 3.512 4.345 ( 0.000 6.308 1.602) 6.509 4.375 ( 0.000 5.291 0.302) 5.299 4.402 ( 0.000 9.657 -1.141) 9.724 4.464 ( 0.000 0.808 2.577) 2.701 4.509 ( 0.000 -2.734 -1.142) 2.963 4.550 ( 0.000 -0.354 7.082) 7.091 4.598 ( 0.000 3.287 2.628) 4.208 4.603 ( 0.000 6.857 0.940) 6.922 4.636 ( 0.000 5.876 -0.330) 5.886 4.670 ( 0.000 3.176 -2.025) 3.767 4.702 ( 0.000 0.269 -5.258) 5.265 4.811 ( 0.000 0.160 1.948) 1.955 4.852 ( 0.000 -0.242 0.921) 0.953 4.883 ( 0.000 -0.317 -0.143) 0.348 4.925 ( 0.000 0.306 -1.666) 1.694 5.148 ( 0.000 -2.359 -0.332) 2.382 5.165 ( 0.000 -2.428 -1.766) 3.003 5.248 ( 0.000 -4.920 2.149) 5.369 5.316 ( 0.000 -5.242 1.412) 5.429 5.330 ( 0.000 -9.096 -0.370) 9.103 5.353 ( 0.000 -4.109 -5.849) 7.148 5.687 ( 0.000 -2.085 4.060) 4.564 5.800 ( 0.000 -0.634 -6.729) 6.759 5.937 ( 0.000 -4.315 3.599) 5.619 6.012 ( 0.000 -6.917 -2.086) 7.224 6.222 ( 0.000 -10.677 1.274) 10.753 6.226 ( 0.000 -8.985 1.509) 9.111 ======================= Grid point 76 (29/42) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 5.046 12.445 6.337) 14.849 1.034 ( 5.411 16.066 5.063) 17.692 1.080 ( 5.345 9.890 -6.531) 13.002 1.188 ( 1.757 6.791 -1.302) 7.134 1.296 ( -1.253 9.379 -4.423) 10.445 1.357 ( -7.287 4.694 0.121) 8.669 1.408 ( -5.106 6.413 -1.545) 8.342 1.486 ( -4.508 6.329 -6.151) 9.911 1.504 ( 3.055 5.172 4.222) 7.342 1.616 ( 1.612 5.228 -2.549) 6.035 1.750 ( 1.255 8.475 5.269) 10.058 1.781 ( -0.560 7.992 4.266) 9.076 1.849 ( 1.793 10.350 1.611) 10.627 1.884 ( -0.902 8.865 -3.232) 9.479 1.906 ( 2.247 14.781 6.623) 16.352 2.013 ( -1.900 4.873 0.170) 5.234 2.045 ( -0.844 8.393 2.367) 8.761 2.136 ( -0.115 4.699 5.708) 7.395 2.163 ( 1.908 11.417 -3.264) 12.027 2.240 ( -1.171 1.409 -1.143) 2.160 2.350 ( 1.183 4.797 0.908) 5.024 2.386 ( 0.610 3.510 -2.751) 4.501 2.432 ( 0.640 7.796 0.895) 7.874 2.468 ( -0.503 -0.371 0.557) 0.837 2.486 ( -0.695 6.880 -1.609) 7.099 2.511 ( 1.887 -1.432 -1.433) 2.769 2.570 ( 0.787 10.172 -3.105) 10.665 2.637 ( -1.687 3.369 -5.840) 6.950 2.753 ( -0.094 10.506 -3.048) 10.940 2.788 ( -0.456 8.440 -5.329) 9.992 2.909 ( -7.495 6.675 3.631) 10.673 3.011 ( -6.752 4.311 -4.014) 8.960 3.138 ( 0.239 -0.954 3.504) 3.639 3.181 ( -1.272 0.906 2.396) 2.860 3.220 ( 0.836 -3.578 0.649) 3.731 3.254 ( 0.681 3.649 -0.627) 3.765 3.403 ( 2.788 0.396 3.716) 4.662 3.482 ( 2.005 -4.961 -0.863) 5.420 3.527 ( 0.422 -0.610 3.139) 3.226 3.606 ( 1.731 -5.366 -0.368) 5.650 3.707 ( -3.745 -2.181 -0.537) 4.367 3.738 ( -1.689 -3.028 -1.965) 3.986 3.873 ( 1.697 -3.533 2.256) 4.522 3.920 ( 1.408 -4.655 -1.312) 5.037 3.991 ( 2.108 1.649 0.760) 2.782 4.022 ( 1.879 4.277 -0.796) 4.739 4.038 ( 3.657 0.586 1.201) 3.893 4.067 ( 4.039 -1.901 -0.890) 4.552 4.137 ( -2.864 4.565 0.072) 5.389 4.147 ( -2.089 5.033 -0.390) 5.463 4.194 ( -0.236 2.603 1.318) 2.928 4.216 ( -1.262 3.052 -1.097) 3.480 4.238 ( 1.112 4.788 -0.961) 5.008 4.261 ( 0.661 1.920 -1.808) 2.719 4.273 ( 3.174 1.195 0.514) 3.430 4.302 ( -1.095 3.763 -1.049) 4.057 4.316 ( 0.563 1.977 0.371) 2.089 4.337 ( -0.306 3.374 -0.144) 3.391 4.387 ( 1.163 4.250 1.307) 4.596 4.409 ( 0.033 4.019 -0.094) 4.020 4.463 ( -0.262 1.204 3.175) 3.405 4.513 ( 0.068 0.713 0.325) 0.787 4.575 ( -0.134 4.577 0.974) 4.682 4.590 ( 1.025 1.447 5.328) 5.615 4.597 ( -0.413 7.370 0.597) 7.405 4.636 ( 0.482 3.405 -0.150) 3.442 4.663 ( 0.011 5.001 -1.892) 5.347 4.728 ( 1.768 -0.540 -4.116) 4.512 4.826 ( 1.112 1.454 1.566) 2.410 4.876 ( 0.379 0.186 0.937) 1.028 4.879 ( 1.111 -0.707 -0.341) 1.361 4.947 ( 1.109 0.458 -2.576) 2.841 5.119 ( -1.927 -2.254 -0.225) 2.974 5.124 ( -2.821 -2.643 -0.767) 3.941 5.190 ( -3.328 -3.179 0.957) 4.701 5.222 ( -4.850 -3.135 -0.467) 5.794 5.399 ( 4.154 -8.400 0.423) 9.381 5.443 ( 3.973 -6.163 -3.947) 8.328 5.671 ( -0.818 -0.765 3.533) 3.706 5.770 ( -2.966 0.276 -5.781) 6.503 5.954 ( 1.807 -5.784 3.777) 7.141 6.023 ( 0.839 -8.237 -1.152) 8.359 6.167 ( -4.497 -7.430 1.962) 8.904 6.187 ( -3.058 -9.701 0.131) 10.173 ======================= Grid point 77 (30/42) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -8.639 6.519 4.474) 11.711 1.086 ( 8.639 6.519 4.474) 11.711 1.155 ( -5.809 11.387 5.502) 13.917 1.155 ( 5.809 11.387 5.502) 13.917 1.260 ( -8.133 8.914 -3.854) 12.667 1.260 ( 8.133 8.914 -3.854) 12.667 1.374 ( -5.326 6.773 -10.592) 13.654 1.374 ( 5.326 6.773 -10.592) 13.654 1.590 ( -3.867 6.469 3.882) 8.477 1.590 ( 3.867 6.469 3.882) 8.477 1.767 ( -0.942 7.259 2.536) 7.746 1.767 ( 0.942 7.259 2.536) 7.746 1.906 ( -4.736 5.933 0.049) 7.592 1.906 ( 4.736 5.933 0.049) 7.592 1.920 ( -1.823 7.630 -1.151) 7.929 1.920 ( 1.823 7.630 -1.151) 7.929 2.101 ( -3.438 11.043 5.898) 12.983 2.101 ( 3.438 11.043 5.898) 12.983 2.209 ( -2.127 6.088 -0.315) 6.457 2.209 ( 2.127 6.088 -0.315) 6.457 2.396 ( -3.081 5.444 0.094) 6.256 2.396 ( 3.081 5.444 0.094) 6.256 2.420 ( -2.650 2.333 -1.840) 3.981 2.420 ( 2.650 2.333 -1.840) 3.981 2.508 ( -1.436 3.234 0.749) 3.617 2.508 ( 1.436 3.234 0.749) 3.617 2.614 ( -2.016 8.481 -6.490) 10.868 2.614 ( 2.016 8.481 -6.490) 10.868 2.759 ( -2.736 5.797 1.356) 6.552 2.759 ( 2.736 5.797 1.356) 6.552 2.873 ( -5.437 11.826 -5.150) 13.998 2.873 ( 5.437 11.826 -5.150) 13.998 3.155 ( -1.177 -2.756 1.152) 3.210 3.155 ( 1.177 -2.756 1.152) 3.210 3.243 ( -1.216 1.014 1.594) 2.247 3.243 ( 1.216 1.014 1.594) 2.247 3.461 ( -2.462 -2.232 4.492) 5.588 3.461 ( 2.462 -2.232 4.492) 5.588 3.582 ( -3.157 -2.402 -2.481) 4.679 3.582 ( 3.157 -2.402 -2.481) 4.679 3.697 ( -1.753 -3.980 1.320) 4.545 3.697 ( 1.753 -3.980 1.320) 4.545 3.924 ( -1.623 -4.118 -0.721) 4.485 3.924 ( 1.623 -4.118 -0.721) 4.485 4.038 ( -1.815 2.098 -0.669) 2.854 4.038 ( 1.815 2.098 -0.669) 2.854 4.086 ( -2.334 4.287 -0.040) 4.881 4.086 ( 2.334 4.287 -0.040) 4.881 4.110 ( -0.161 0.531 0.096) 0.563 4.110 ( 0.161 0.531 0.096) 0.563 4.197 ( -0.898 0.685 0.746) 1.354 4.197 ( 0.898 0.685 0.746) 1.354 4.266 ( -1.294 4.572 -0.560) 4.785 4.266 ( 1.294 4.572 -0.560) 4.785 4.275 ( -1.229 4.931 -0.848) 5.151 4.275 ( 1.229 4.931 -0.848) 5.151 4.356 ( -1.580 -0.473 1.559) 2.269 4.356 ( 1.580 -0.473 1.559) 2.269 4.400 ( -1.723 -0.641 -1.370) 2.293 4.400 ( 1.723 -0.641 -1.370) 2.293 4.484 ( -2.614 4.021 2.206) 5.279 4.484 ( 2.614 4.021 2.206) 5.279 4.573 ( -0.624 4.803 1.672) 5.124 4.573 ( 0.624 4.803 1.672) 5.124 4.628 ( -1.576 6.927 -0.603) 7.130 4.628 ( 1.576 6.927 -0.603) 7.130 4.717 ( -3.655 0.219 0.109) 3.664 4.717 ( 3.655 0.219 0.109) 3.664 4.851 ( -1.902 -0.134 -1.151) 2.227 4.851 ( 1.902 -0.134 -1.151) 2.227 4.926 ( -2.880 0.905 -0.521) 3.063 4.926 ( 2.880 0.905 -0.521) 3.063 5.114 ( -0.856 -1.593 -0.229) 1.823 5.114 ( 0.856 -1.593 -0.229) 1.823 5.144 ( -1.612 -2.466 0.306) 2.962 5.144 ( 1.612 -2.466 0.306) 2.962 5.465 ( -1.838 -7.642 -1.162) 7.945 5.465 ( 1.838 -7.642 -1.162) 7.945 5.696 ( -3.399 1.038 -1.693) 3.937 5.696 ( 3.399 1.038 -1.693) 3.937 6.007 ( -2.897 -8.683 3.495) 9.798 6.007 ( 2.897 -8.683 3.495) 9.798 6.128 ( -1.710 -7.208 -1.001) 7.475 6.128 ( 1.710 -7.208 -1.001) 7.475 ======================= Grid point 80 (31/42) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 0.000 14.311 0.141) 14.312 1.218 ( 0.000 11.307 -1.637) 11.425 1.322 ( 0.000 9.234 -1.558) 9.364 1.334 ( 0.000 15.313 -1.750) 15.413 1.488 ( 0.000 7.211 -0.479) 7.226 1.503 ( 0.000 4.436 -0.923) 4.531 1.584 ( 0.000 7.745 1.687) 7.927 1.605 ( 0.000 8.795 -0.644) 8.819 1.692 ( 0.000 5.564 -1.665) 5.808 1.707 ( 0.000 6.476 -3.783) 7.500 1.890 ( 0.000 7.864 5.459) 9.573 1.917 ( 0.000 3.044 2.530) 3.959 1.996 ( 0.000 7.165 3.803) 8.112 2.065 ( 0.000 5.471 -2.097) 5.859 2.070 ( 0.000 1.679 0.593) 1.780 2.116 ( 0.000 3.209 -2.520) 4.080 2.215 ( 0.000 5.248 5.697) 7.746 2.231 ( 0.000 -0.377 2.145) 2.178 2.262 ( 0.000 5.784 3.387) 6.703 2.312 ( 0.000 1.395 2.500) 2.863 2.382 ( 0.000 2.673 -0.780) 2.785 2.396 ( 0.000 2.372 -0.974) 2.564 2.436 ( 0.000 2.754 3.308) 4.305 2.500 ( 0.000 0.377 -1.621) 1.664 2.571 ( 0.000 -1.314 -6.414) 6.547 2.591 ( 0.000 2.589 -5.057) 5.681 2.738 ( 0.000 7.763 4.262) 8.855 2.887 ( 0.000 5.552 -5.929) 8.123 2.918 ( 0.000 2.698 2.108) 3.424 2.965 ( 0.000 -3.008 -1.488) 3.356 3.038 ( 0.000 8.525 -0.438) 8.536 3.065 ( 0.000 13.928 -4.164) 14.537 3.153 ( 0.000 4.295 4.605) 6.297 3.235 ( 0.000 2.915 -1.716) 3.382 3.296 ( 0.000 2.691 3.035) 4.056 3.361 ( 0.000 5.725 -1.853) 6.018 3.400 ( 0.000 4.720 -0.179) 4.723 3.426 ( 0.000 3.304 -3.454) 4.780 3.551 ( 0.000 2.370 2.925) 3.764 3.595 ( 0.000 6.888 -0.438) 6.902 3.681 ( 0.000 -3.434 -0.545) 3.477 3.688 ( 0.000 -3.927 -0.566) 3.967 3.775 ( 0.000 -6.931 0.789) 6.976 3.781 ( 0.000 -6.519 0.232) 6.523 3.970 ( 0.000 1.477 0.371) 1.523 3.981 ( 0.000 0.485 -0.538) 0.725 4.024 ( 0.000 0.272 1.631) 1.654 4.049 ( 0.000 0.343 -0.189) 0.391 4.216 ( 0.000 1.134 2.843) 3.061 4.231 ( 0.000 1.478 0.604) 1.596 4.248 ( 0.000 3.036 0.115) 3.038 4.254 ( 0.000 1.103 0.203) 1.122 4.306 ( 0.000 4.586 -0.929) 4.679 4.313 ( 0.000 3.570 0.482) 3.602 4.351 ( 0.000 -2.030 -0.505) 2.092 4.357 ( 0.000 2.084 -0.939) 2.286 4.373 ( 0.000 -1.540 -0.283) 1.566 4.386 ( 0.000 4.901 -2.325) 5.424 4.412 ( 0.000 1.297 1.632) 2.085 4.458 ( 0.000 0.633 -2.220) 2.309 4.516 ( 0.000 3.438 3.988) 5.266 4.546 ( 0.000 0.201 2.268) 2.277 4.569 ( 0.000 3.943 1.578) 4.247 4.613 ( 0.000 0.022 -0.820) 0.821 4.685 ( 0.000 0.101 0.287) 0.304 4.699 ( 0.000 2.353 1.147) 2.618 4.727 ( 0.000 2.564 -1.628) 3.037 4.767 ( 0.000 3.273 -3.789) 5.007 4.828 ( 0.000 0.652 1.173) 1.342 4.843 ( 0.000 -0.250 -0.161) 0.297 4.905 ( 0.000 1.962 2.076) 2.857 4.919 ( 0.000 -0.867 0.191) 0.888 5.085 ( 0.000 -2.942 0.543) 2.992 5.110 ( 0.000 -3.650 -1.461) 3.932 5.152 ( 0.000 -3.880 2.630) 4.687 5.182 ( 0.000 -4.095 1.912) 4.519 5.268 ( 0.000 -0.639 -4.154) 4.203 5.278 ( 0.000 -3.073 -7.419) 8.030 5.653 ( 0.000 -2.176 5.700) 6.101 5.743 ( 0.000 -5.201 -2.766) 5.891 5.854 ( 0.000 -3.574 1.314) 3.808 5.866 ( 0.000 -6.389 0.550) 6.412 6.022 ( 0.000 -8.696 1.852) 8.891 6.076 ( 0.000 -6.355 -2.427) 6.803 ======================= Grid point 81 (32/42) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 0.089 12.081 2.103) 12.263 1.261 ( 1.240 8.147 -5.559) 9.941 1.356 ( 2.058 14.473 0.651) 14.633 1.367 ( 3.374 10.354 -0.021) 10.890 1.441 ( -5.120 4.660 1.166) 7.020 1.487 ( -0.551 7.596 -3.482) 8.374 1.574 ( -2.764 9.651 -0.469) 10.050 1.614 ( -3.048 7.342 -4.167) 8.976 1.636 ( 2.137 7.128 3.654) 8.290 1.730 ( 1.503 5.635 -3.312) 6.707 1.890 ( 0.341 5.284 4.471) 6.930 1.909 ( -0.682 5.779 1.779) 6.085 1.987 ( -3.200 6.456 3.356) 7.949 2.023 ( 0.357 4.048 -1.034) 4.193 2.070 ( -3.691 2.446 -0.823) 4.504 2.076 ( -1.326 4.465 -3.181) 5.640 2.238 ( 0.789 0.085 3.782) 3.865 2.246 ( 2.248 4.678 5.790) 7.776 2.285 ( 1.155 3.932 3.251) 5.231 2.313 ( 1.050 5.354 2.353) 5.942 2.380 ( 0.577 -0.639 1.114) 1.408 2.406 ( -0.890 4.153 4.080) 5.889 2.463 ( 1.012 -1.708 -3.276) 3.831 2.488 ( 0.190 1.187 -1.054) 1.599 2.579 ( 0.903 0.461 -4.969) 5.071 2.602 ( 1.160 3.601 -5.671) 6.817 2.783 ( 3.403 9.229 2.311) 10.104 2.861 ( -2.534 0.695 0.375) 2.654 2.882 ( -1.342 11.208 -0.133) 11.288 2.966 ( 0.808 2.016 -4.265) 4.786 3.045 ( -1.510 6.107 -0.800) 6.341 3.072 ( -0.122 4.599 -2.633) 5.301 3.186 ( 1.896 10.441 0.274) 10.615 3.218 ( -0.309 10.622 -1.456) 10.726 3.310 ( 1.937 -0.640 3.149) 3.752 3.359 ( -0.306 7.083 0.771) 7.131 3.379 ( -0.296 -1.267 -1.388) 1.902 3.440 ( -1.127 6.845 -3.887) 7.952 3.560 ( 0.381 1.259 3.405) 3.650 3.577 ( -1.384 5.103 2.276) 5.756 3.667 ( -1.287 -1.988 -0.653) 2.457 3.676 ( -0.696 -3.086 -1.684) 3.584 3.779 ( 1.596 -5.304 1.705) 5.795 3.804 ( 1.903 -6.079 -0.473) 6.387 3.964 ( 0.470 -1.823 1.142) 2.202 3.999 ( 0.884 -2.500 -1.611) 3.102 4.070 ( 3.440 0.145 1.152) 3.631 4.083 ( 3.099 0.662 0.327) 3.185 4.168 ( -3.815 -0.683 1.242) 4.070 4.192 ( -4.158 -0.194 -0.568) 4.201 4.226 ( -2.666 -0.085 1.625) 3.123 4.244 ( -2.169 -0.204 0.021) 2.179 4.307 ( 0.642 2.073 0.680) 2.274 4.318 ( 0.654 2.955 -0.473) 3.063 4.335 ( 0.332 2.308 -0.661) 2.424 4.351 ( 0.107 1.631 -1.324) 2.103 4.378 ( 0.455 2.434 -0.032) 2.476 4.393 ( -0.128 2.776 -0.534) 2.830 4.400 ( -0.756 1.642 0.245) 1.824 4.427 ( -1.919 2.906 -1.299) 3.716 4.551 ( 2.292 1.961 3.371) 4.524 4.562 ( 0.030 3.878 1.763) 4.260 4.582 ( 2.405 -1.266 3.131) 4.146 4.635 ( 2.129 1.982 -0.401) 2.937 4.691 ( -0.069 1.992 1.413) 2.443 4.700 ( -2.271 2.499 -1.763) 3.809 4.738 ( 1.732 1.346 -1.927) 2.920 4.755 ( 1.410 2.504 -1.744) 3.361 4.859 ( 0.587 1.276 0.966) 1.705 4.863 ( 1.852 -0.616 1.570) 2.505 4.891 ( 0.557 0.935 0.449) 1.177 4.950 ( 0.517 -0.040 -2.454) 2.508 5.052 ( -1.988 -2.771 0.926) 3.534 5.088 ( -1.439 -2.358 -1.795) 3.294 5.119 ( -1.606 -3.122 0.882) 3.620 5.176 ( -2.269 -2.666 -2.469) 4.284 5.283 ( 3.382 -2.224 0.130) 4.049 5.339 ( 2.866 -3.425 -3.808) 5.869 5.655 ( 0.559 -2.158 4.657) 5.163 5.730 ( -1.312 -4.773 -2.327) 5.470 5.848 ( -0.319 -4.030 1.469) 4.301 5.860 ( -0.518 -6.514 0.799) 6.583 6.005 ( -1.259 -7.806 0.849) 7.953 6.040 ( -2.973 -5.553 -1.840) 6.562 ======================= Grid point 82 (33/42) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -4.450 7.536 0.897) 8.797 1.227 ( 4.450 7.536 0.897) 8.797 1.380 ( -1.263 9.144 0.363) 9.238 1.380 ( 1.263 9.144 0.363) 9.238 1.446 ( -4.051 9.008 -2.638) 10.223 1.446 ( 4.051 9.008 -2.638) 10.223 1.543 ( -1.828 10.509 -4.042) 11.407 1.543 ( 1.828 10.509 -4.042) 11.407 1.719 ( -3.508 5.864 2.667) 7.335 1.719 ( 3.508 5.864 2.667) 7.335 1.901 ( -0.361 6.000 0.962) 6.087 1.901 ( 0.361 6.000 0.962) 6.087 1.972 ( -3.710 2.929 0.361) 4.741 1.972 ( 3.710 2.929 0.361) 4.741 2.051 ( -1.466 5.340 -1.617) 5.769 2.051 ( 1.466 5.340 -1.617) 5.769 2.259 ( -1.023 0.580 6.031) 6.145 2.259 ( 1.023 0.580 6.031) 6.145 2.316 ( -1.744 6.930 2.124) 7.455 2.316 ( 1.744 6.930 2.124) 7.455 2.389 ( -1.167 -0.719 2.466) 2.821 2.389 ( 1.167 -0.719 2.466) 2.821 2.481 ( -1.277 0.548 -2.442) 2.810 2.481 ( 1.277 0.548 -2.442) 2.810 2.609 ( -1.351 3.001 -3.693) 4.946 2.609 ( 1.351 3.001 -3.693) 4.946 2.818 ( -1.751 6.034 -0.928) 6.351 2.818 ( 1.751 6.034 -0.928) 6.351 2.935 ( -5.395 11.356 1.027) 12.614 2.935 ( 5.395 11.356 1.027) 12.614 3.035 ( -2.661 -0.208 -3.358) 4.290 3.035 ( 2.661 -0.208 -3.358) 4.290 3.215 ( -0.848 15.428 -1.194) 15.498 3.215 ( 0.848 15.428 -1.194) 15.498 3.359 ( -1.767 -3.028 0.215) 3.513 3.359 ( 1.767 -3.028 0.215) 3.513 3.385 ( -2.685 7.702 -0.980) 8.216 3.385 ( 2.685 7.702 -0.980) 8.216 3.561 ( -0.276 0.073 3.003) 3.016 3.561 ( 0.276 0.073 3.003) 3.016 3.661 ( -0.490 0.295 -0.167) 0.596 3.661 ( 0.490 0.295 -0.167) 0.596 3.818 ( -1.148 -5.631 -0.128) 5.748 3.818 ( 1.148 -5.631 -0.128) 5.748 4.002 ( -1.906 -2.771 -0.093) 3.365 4.002 ( 1.906 -2.771 -0.093) 3.365 4.112 ( -1.558 -2.427 0.145) 2.887 4.112 ( 1.558 -2.427 0.145) 2.887 4.146 ( -3.720 -0.379 1.511) 4.033 4.146 ( 3.720 -0.379 1.511) 4.033 4.169 ( -3.576 -2.031 0.431) 4.135 4.169 ( 3.576 -2.031 0.431) 4.135 4.330 ( -0.241 1.116 -0.846) 1.421 4.330 ( 0.241 1.116 -0.846) 1.421 4.349 ( -0.511 2.588 -1.441) 3.005 4.349 ( 0.511 2.588 -1.441) 3.005 4.383 ( -0.383 3.898 0.806) 3.999 4.383 ( 0.383 3.898 0.806) 3.999 4.402 ( -0.660 3.177 -0.653) 3.310 4.402 ( 0.660 3.177 -0.653) 3.310 4.572 ( -1.125 2.511 3.239) 4.250 4.572 ( 1.125 2.511 3.239) 4.250 4.631 ( -1.987 0.632 1.718) 2.702 4.631 ( 1.987 0.632 1.718) 2.702 4.680 ( -0.334 1.428 -0.773) 1.658 4.680 ( 0.334 1.428 -0.773) 1.658 4.786 ( -1.623 3.869 -1.844) 4.583 4.786 ( 1.623 3.869 -1.844) 4.583 4.850 ( -1.496 -0.105 -0.068) 1.501 4.850 ( 1.496 -0.105 -0.068) 1.501 4.929 ( -2.287 -0.430 0.064) 2.328 4.929 ( 2.287 -0.430 0.064) 2.328 5.060 ( -1.935 -2.888 0.355) 3.495 5.060 ( 1.935 -2.888 0.355) 3.495 5.119 ( -2.526 -1.187 -3.186) 4.236 5.119 ( 2.526 -1.187 -3.186) 4.236 5.350 ( -2.082 -3.133 0.436) 3.787 5.350 ( 2.082 -3.133 0.436) 3.787 5.688 ( -2.493 -3.282 0.271) 4.130 5.688 ( 2.493 -3.282 0.271) 4.130 5.849 ( -0.427 -5.671 1.448) 5.869 5.849 ( 0.427 -5.671 1.448) 5.869 5.994 ( -0.768 -5.801 -0.763) 5.901 5.994 ( 0.768 -5.801 -0.763) 5.901 ======================= Grid point 85 (34/42) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 0.000 9.868 -0.958) 9.914 1.443 ( 0.000 9.007 -1.962) 9.219 1.524 ( 0.000 9.606 1.976) 9.807 1.580 ( 0.000 5.760 -1.044) 5.854 1.612 ( 0.000 5.792 2.054) 6.145 1.619 ( 0.000 9.157 0.147) 9.158 1.729 ( 0.000 5.471 0.097) 5.472 1.749 ( 0.000 2.554 -1.284) 2.858 1.827 ( 0.000 9.368 -0.647) 9.390 1.835 ( 0.000 6.378 -1.278) 6.505 1.972 ( 0.000 2.422 1.350) 2.773 2.029 ( 0.000 -1.686 -2.569) 3.073 2.057 ( 0.000 7.295 5.232) 8.977 2.130 ( 0.000 -0.967 6.898) 6.966 2.148 ( 0.000 4.176 2.789) 5.022 2.183 ( 0.000 4.069 -4.554) 6.108 2.237 ( 0.000 1.540 -0.008) 1.540 2.243 ( 0.000 -1.556 -2.786) 3.191 2.307 ( 0.000 -1.471 4.799) 5.019 2.340 ( 0.000 5.715 -0.301) 5.723 2.409 ( 0.000 -0.034 -3.648) 3.648 2.427 ( 0.000 2.087 -3.506) 4.080 2.503 ( 0.000 0.250 1.056) 1.086 2.507 ( 0.000 -0.372 0.373) 0.527 2.540 ( 0.000 -0.241 -3.967) 3.974 2.542 ( 0.000 -1.567 -2.441) 2.900 2.786 ( 0.000 -2.297 4.949) 5.456 2.808 ( 0.000 -4.610 2.056) 5.048 2.930 ( 0.000 -6.217 0.235) 6.222 2.951 ( 0.000 -5.137 -2.736) 5.820 3.104 ( 0.000 7.014 3.503) 7.840 3.244 ( 0.000 7.405 -6.481) 9.841 3.298 ( 0.000 -0.762 1.619) 1.790 3.353 ( 0.000 1.418 -1.798) 2.289 3.384 ( 0.000 3.310 3.688) 4.956 3.440 ( 0.000 3.299 -0.734) 3.380 3.536 ( 0.000 1.525 2.052) 2.557 3.583 ( 0.000 0.822 -1.934) 2.101 3.594 ( 0.000 -4.370 -0.703) 4.426 3.595 ( 0.000 0.242 -1.249) 1.272 3.657 ( 0.000 -0.710 1.030) 1.251 3.684 ( 0.000 10.914 -2.106) 11.115 3.751 ( 0.000 11.549 0.914) 11.585 3.771 ( 0.000 10.331 -0.289) 10.335 4.008 ( 0.000 1.346 0.996) 1.675 4.021 ( 0.000 2.543 -0.311) 2.562 4.052 ( 0.000 3.888 0.227) 3.894 4.055 ( 0.000 1.684 0.269) 1.706 4.183 ( 0.000 -3.533 1.399) 3.800 4.222 ( 0.000 -3.831 -1.810) 4.237 4.271 ( 0.000 3.882 1.579) 4.191 4.278 ( 0.000 0.900 1.195) 1.497 4.346 ( 0.000 3.160 1.363) 3.442 4.360 ( 0.000 3.237 -0.517) 3.278 4.393 ( 0.000 3.171 -0.714) 3.250 4.402 ( 0.000 3.037 -0.573) 3.091 4.447 ( 0.000 2.401 -0.050) 2.401 4.453 ( 0.000 1.432 -0.430) 1.495 4.454 ( 0.000 2.471 0.734) 2.577 4.494 ( 0.000 2.448 -2.327) 3.378 4.509 ( 0.000 -0.803 2.164) 2.308 4.517 ( 0.000 -0.868 1.362) 1.615 4.614 ( 0.000 0.180 1.684) 1.693 4.643 ( 0.000 0.997 -0.877) 1.328 4.683 ( 0.000 0.443 1.847) 1.899 4.722 ( 0.000 -0.064 0.695) 0.698 4.767 ( 0.000 1.701 -1.157) 2.057 4.803 ( 0.000 0.788 -3.957) 4.035 4.824 ( 0.000 -0.794 0.907) 1.205 4.845 ( 0.000 0.309 -0.868) 0.921 4.903 ( 0.000 -0.748 1.872) 2.016 4.938 ( 0.000 0.953 0.338) 1.011 5.046 ( 0.000 -0.986 -0.128) 0.994 5.048 ( 0.000 -1.675 -0.352) 1.712 5.097 ( 0.000 -2.088 1.830) 2.776 5.122 ( 0.000 -3.357 0.740) 3.438 5.218 ( 0.000 -3.182 -4.771) 5.735 5.232 ( 0.000 -3.470 -4.495) 5.678 5.567 ( 0.000 -6.418 3.087) 7.122 5.588 ( 0.000 -9.277 0.868) 9.317 5.782 ( 0.000 -2.387 1.053) 2.609 5.799 ( 0.000 -1.870 -0.033) 1.870 5.877 ( 0.000 -5.533 2.581) 6.105 5.952 ( 0.000 -5.933 -3.053) 6.672 ======================= Grid point 86 (35/42) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -2.004 9.583 0.206) 9.793 1.423 ( -1.745 7.929 -2.594) 8.523 1.532 ( -3.008 4.415 1.635) 5.586 1.557 ( -0.074 6.883 -0.283) 6.889 1.597 ( 1.204 9.036 0.119) 9.116 1.640 ( 0.508 8.667 -2.170) 8.949 1.738 ( 1.137 4.729 2.676) 5.551 1.770 ( -0.392 6.905 -0.862) 6.970 1.796 ( -0.766 8.219 0.185) 8.257 1.842 ( 0.853 6.130 -2.686) 6.746 1.943 ( -1.501 0.766 2.623) 3.117 2.018 ( -1.825 0.055 -3.655) 4.086 2.069 ( 0.810 5.399 5.193) 7.535 2.124 ( -1.736 6.146 2.613) 6.900 2.127 ( -0.746 1.878 4.246) 4.702 2.173 ( -0.681 4.162 -1.007) 4.336 2.232 ( 0.048 -0.491 -0.567) 0.752 2.256 ( -0.404 -0.424 3.258) 3.310 2.309 ( 1.841 -0.344 -1.141) 2.193 2.367 ( 1.527 1.455 0.875) 2.283 2.425 ( 0.913 3.740 -0.734) 3.919 2.432 ( 0.637 0.333 -4.021) 4.084 2.482 ( -0.871 0.228 0.729) 1.159 2.507 ( -0.437 1.236 -1.198) 1.775 2.565 ( 1.791 -2.728 -2.776) 4.284 2.578 ( 3.462 0.099 -4.042) 5.323 2.764 ( -2.231 -6.087 2.793) 7.059 2.809 ( -1.321 -4.220 0.213) 4.427 2.985 ( 6.310 -4.042 0.002) 7.493 3.004 ( 4.534 -1.811 -1.384) 5.075 3.121 ( 1.339 4.589 2.685) 5.483 3.216 ( -2.234 7.730 -4.449) 9.194 3.256 ( -3.686 -1.230 2.359) 4.545 3.298 ( -4.745 0.264 -0.631) 4.794 3.415 ( 2.222 1.088 3.006) 3.893 3.459 ( 0.532 0.974 -1.185) 1.623 3.554 ( 3.180 7.978 2.211) 8.868 3.604 ( 2.490 -2.671 -0.759) 3.730 3.627 ( 1.332 4.177 -0.441) 4.407 3.640 ( 3.054 5.751 -1.465) 6.674 3.684 ( 0.918 1.874 0.485) 2.142 3.698 ( 1.817 6.298 -1.578) 6.742 3.728 ( -0.846 7.836 1.100) 7.958 3.759 ( -0.617 8.609 -1.110) 8.702 3.954 ( -2.938 1.464 0.768) 3.371 3.975 ( -3.342 0.871 -0.902) 3.570 4.078 ( 1.514 1.704 1.149) 2.553 4.095 ( 2.255 1.469 -0.040) 2.691 4.129 ( -5.985 -3.101 1.573) 6.922 4.159 ( -6.114 -4.043 -0.561) 7.351 4.200 ( -3.961 1.059 0.754) 4.169 4.220 ( -3.606 0.466 -0.940) 3.755 4.352 ( 0.617 2.662 0.345) 2.755 4.360 ( 0.522 3.132 0.126) 3.178 4.404 ( 0.588 2.926 -0.357) 3.006 4.412 ( 0.393 3.200 -0.543) 3.269 4.445 ( 0.458 2.058 0.815) 2.260 4.453 ( 0.021 2.853 0.855) 2.979 4.457 ( 0.608 2.932 0.165) 2.998 4.485 ( -0.711 2.741 -1.410) 3.163 4.545 ( 2.101 -0.630 1.961) 2.942 4.563 ( 2.486 0.008 0.472) 2.530 4.624 ( 0.640 1.337 1.823) 2.350 4.653 ( 2.373 -0.108 0.006) 2.376 4.708 ( -0.985 0.162 0.764) 1.257 4.744 ( -0.972 1.284 -0.102) 1.613 4.749 ( -0.034 -0.047 -0.895) 0.897 4.774 ( 2.449 0.511 -1.714) 3.033 4.854 ( 2.445 -0.455 1.613) 2.964 4.873 ( -0.032 -0.046 0.628) 0.630 4.897 ( 0.306 -0.339 -0.369) 0.587 4.948 ( -0.674 -0.418 -1.982) 2.135 5.011 ( -1.963 -1.069 0.024) 2.235 5.035 ( -1.278 -2.171 -1.981) 3.205 5.075 ( -0.593 -1.489 0.874) 1.826 5.123 ( -0.696 -2.916 -2.276) 3.764 5.245 ( 2.919 -2.467 -0.455) 3.848 5.284 ( 3.269 -3.089 -2.768) 5.281 5.554 ( -1.012 -7.300 3.091) 7.992 5.576 ( -1.195 -9.334 0.912) 9.455 5.782 ( 0.133 -2.049 1.147) 2.352 5.797 ( -0.263 -1.514 0.465) 1.605 5.875 ( 0.032 -5.123 1.289) 5.283 5.931 ( -1.894 -5.218 -2.668) 6.159 ======================= Grid point 87 (36/42) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -1.316 7.764 -0.102) 7.876 1.384 ( 1.316 7.764 -0.102) 7.876 1.520 ( -1.700 5.559 -1.668) 6.048 1.520 ( 1.700 5.559 -1.668) 6.048 1.634 ( -1.232 8.856 -0.547) 8.958 1.634 ( 1.232 8.856 -0.547) 8.958 1.751 ( -0.743 8.202 0.787) 8.273 1.751 ( 0.743 8.202 0.787) 8.273 1.826 ( -2.500 5.071 1.174) 5.775 1.826 ( 2.500 5.071 1.174) 5.775 1.962 ( -2.984 0.244 -2.000) 3.601 1.962 ( 2.984 0.244 -2.000) 3.601 2.081 ( -1.296 6.646 2.398) 7.183 2.081 ( 1.296 6.646 2.398) 7.183 2.149 ( -1.729 4.166 3.397) 5.646 2.149 ( 1.729 4.166 3.397) 5.646 2.241 ( -0.716 -0.974 2.095) 2.419 2.241 ( 0.716 -0.974 2.095) 2.419 2.358 ( -2.138 -0.464 -2.246) 3.136 2.358 ( 2.138 -0.464 -2.246) 3.136 2.439 ( -0.388 3.569 -0.192) 3.596 2.439 ( 0.388 3.569 -0.192) 3.596 2.488 ( -1.458 0.492 -0.297) 1.567 2.488 ( 1.458 0.492 -0.297) 1.567 2.611 ( -1.792 -1.567 -2.655) 3.565 2.611 ( 1.792 -1.567 -2.655) 3.565 2.755 ( -2.729 -6.080 -2.176) 7.011 2.755 ( 2.729 -6.080 -2.176) 7.011 3.096 ( -0.309 2.920 0.668) 3.011 3.096 ( 0.309 2.920 0.668) 3.011 3.152 ( -3.261 -4.125 -0.337) 5.269 3.152 ( 3.261 -4.125 -0.337) 5.269 3.205 ( -1.847 4.385 1.017) 4.865 3.205 ( 1.847 4.385 1.017) 4.865 3.451 ( -1.173 -0.363 0.763) 1.445 3.451 ( 1.173 -0.363 0.763) 1.445 3.630 ( -2.598 12.603 1.112) 12.916 3.630 ( 2.598 12.603 1.112) 12.916 3.653 ( -1.366 6.641 -0.030) 6.780 3.653 ( 1.366 6.641 -0.030) 6.780 3.697 ( -2.789 3.040 -1.537) 4.403 3.697 ( 2.789 3.040 -1.537) 4.403 3.746 ( -1.513 3.232 0.273) 3.579 3.746 ( 1.513 3.232 0.273) 3.579 3.961 ( -1.960 -0.945 0.086) 2.178 3.961 ( 1.960 -0.945 0.086) 2.178 4.007 ( -1.812 -4.586 0.007) 4.931 4.007 ( 1.812 -4.586 0.007) 4.931 4.139 ( -2.470 0.520 0.610) 2.597 4.139 ( 2.470 0.520 0.610) 2.597 4.154 ( -2.992 0.540 -0.461) 3.075 4.154 ( 2.992 0.540 -0.461) 3.075 4.364 ( -0.338 2.491 -0.201) 2.522 4.364 ( 0.338 2.491 -0.201) 2.522 4.412 ( -0.298 2.637 -0.678) 2.739 4.412 ( 0.298 2.637 -0.678) 2.739 4.458 ( -0.394 3.022 1.327) 3.324 4.458 ( 0.394 3.022 1.327) 3.324 4.468 ( -1.150 3.028 -0.100) 3.240 4.468 ( 1.150 3.028 -0.100) 3.240 4.592 ( -2.140 0.411 2.047) 2.989 4.592 ( 2.140 0.411 2.047) 2.989 4.632 ( -2.893 -0.071 -0.678) 2.972 4.632 ( 2.893 -0.071 -0.678) 2.972 4.716 ( -1.801 1.272 1.593) 2.720 4.716 ( 1.801 1.272 1.593) 2.720 4.813 ( -4.019 -0.912 -2.441) 4.790 4.813 ( 4.019 -0.912 -2.441) 4.790 4.844 ( -1.103 -0.421 0.089) 1.184 4.844 ( 1.103 -0.421 0.089) 1.184 4.923 ( -2.605 -0.304 0.897) 2.772 4.923 ( 2.605 -0.304 0.897) 2.772 5.010 ( -1.009 -1.801 -1.042) 2.313 5.010 ( 1.009 -1.801 -1.042) 2.313 5.090 ( -1.994 -1.572 -2.900) 3.854 5.090 ( 1.994 -1.572 -2.900) 3.854 5.306 ( -1.713 -2.309 0.249) 2.886 5.306 ( 1.713 -2.309 0.249) 2.886 5.549 ( -0.900 -9.015 1.784) 9.234 5.549 ( 0.900 -9.015 1.784) 9.234 5.789 ( -0.459 -1.527 1.171) 1.979 5.789 ( 0.459 -1.527 1.171) 1.979 5.891 ( -1.628 -4.504 -1.228) 4.944 5.891 ( 1.628 -4.504 -1.228) 4.944 ======================= Grid point 90 (37/42) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 0.000 6.027 0.286) 6.034 1.611 ( 0.000 6.364 -0.367) 6.374 1.642 ( 0.000 3.474 2.156) 4.089 1.657 ( 0.000 3.974 0.858) 4.065 1.737 ( 0.000 1.472 -0.600) 1.590 1.746 ( 0.000 2.446 -0.333) 2.468 1.779 ( 0.000 4.849 2.822) 5.610 1.842 ( 0.000 6.381 -2.064) 6.707 1.936 ( 0.000 -2.285 -0.292) 2.304 1.945 ( 0.000 -1.889 -1.779) 2.594 1.974 ( 0.000 1.757 0.874) 1.963 2.023 ( 0.000 4.040 -3.085) 5.083 2.076 ( 0.000 -1.788 4.614) 4.948 2.125 ( 0.000 0.286 2.279) 2.297 2.197 ( 0.000 -3.157 0.325) 3.174 2.225 ( 0.000 1.820 -0.165) 1.828 2.238 ( 0.000 3.326 -1.100) 3.503 2.272 ( 0.000 0.982 -4.737) 4.837 2.343 ( 0.000 3.290 0.396) 3.314 2.386 ( 0.000 -0.275 -2.086) 2.104 2.422 ( 0.000 -0.377 -0.281) 0.471 2.422 ( 0.000 -1.054 -0.715) 1.274 2.505 ( 0.000 2.198 1.121) 2.467 2.522 ( 0.000 1.320 -0.318) 1.358 2.603 ( 0.000 5.341 0.864) 5.410 2.641 ( 0.000 10.246 -1.993) 10.438 2.714 ( 0.000 -4.045 3.321) 5.234 2.729 ( 0.000 -2.541 1.858) 3.148 2.829 ( 0.000 -2.366 0.301) 2.385 2.853 ( 0.000 -3.211 -2.556) 4.104 3.107 ( 0.000 -7.373 4.145) 8.458 3.179 ( 0.000 -9.575 -1.312) 9.664 3.342 ( 0.000 1.802 -1.308) 2.226 3.355 ( 0.000 0.596 -0.483) 0.767 3.393 ( 0.000 -0.998 -1.340) 1.671 3.406 ( 0.000 -3.411 -1.576) 3.757 3.503 ( 0.000 -2.011 1.428) 2.467 3.510 ( 0.000 -2.712 0.461) 2.751 3.514 ( 0.000 -3.329 0.391) 3.352 3.544 ( 0.000 -2.055 -1.421) 2.498 3.858 ( 0.000 11.002 2.754) 11.341 3.909 ( 0.000 7.920 -1.340) 8.032 3.987 ( 0.000 7.580 1.891) 7.813 4.029 ( 0.000 4.225 -1.482) 4.477 4.051 ( 0.000 4.306 0.627) 4.351 4.063 ( 0.000 5.902 -0.264) 5.908 4.102 ( 0.000 1.894 0.119) 1.898 4.107 ( 0.000 -0.248 0.185) 0.310 4.210 ( 0.000 7.540 0.466) 7.554 4.234 ( 0.000 6.029 -1.307) 6.169 4.286 ( 0.000 0.268 2.479) 2.493 4.336 ( 0.000 1.815 -1.056) 2.100 4.411 ( 0.000 0.782 -0.007) 0.782 4.415 ( 0.000 1.238 1.310) 1.802 4.433 ( 0.000 2.693 -1.442) 3.055 4.450 ( 0.000 2.508 -0.201) 2.516 4.472 ( 0.000 1.911 0.746) 2.052 4.479 ( 0.000 1.699 0.033) 1.699 4.508 ( 0.000 1.887 0.466) 1.944 4.517 ( 0.000 0.668 2.026) 2.133 4.537 ( 0.000 2.145 0.480) 2.198 4.539 ( 0.000 1.742 -2.131) 2.753 4.603 ( 0.000 -0.999 1.583) 1.872 4.640 ( 0.000 -1.055 -1.718) 2.016 4.706 ( 0.000 1.611 1.229) 2.026 4.721 ( 0.000 0.332 1.257) 1.300 4.776 ( 0.000 -1.230 1.909) 2.272 4.797 ( 0.000 -1.421 -1.746) 2.251 4.800 ( 0.000 -1.486 -2.202) 2.656 4.842 ( 0.000 -0.984 -2.660) 2.836 4.900 ( 0.000 0.919 1.746) 1.973 4.946 ( 0.000 0.012 -0.541) 0.541 5.020 ( 0.000 -2.058 -0.714) 2.178 5.033 ( 0.000 -1.735 -0.737) 1.886 5.036 ( 0.000 -3.242 0.420) 3.270 5.058 ( 0.000 -2.747 -0.972) 2.913 5.159 ( 0.000 -0.864 -1.787) 1.985 5.162 ( 0.000 -1.193 -1.979) 2.311 5.390 ( 0.000 -9.826 2.760) 10.206 5.407 ( 0.000 -8.737 1.451) 8.857 5.751 ( 0.000 -0.830 0.770) 1.132 5.769 ( 0.000 -1.294 -0.596) 1.425 5.797 ( 0.000 -2.306 1.895) 2.985 5.845 ( 0.000 -4.322 -1.815) 4.688 ======================= Grid point 91 (38/42) ======================= q-point: ( 0.25 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -2.593 6.499 0.854) 7.049 1.579 ( -2.699 7.248 -0.601) 7.757 1.617 ( -1.249 3.941 1.602) 4.434 1.654 ( -0.755 4.028 -0.919) 4.200 1.724 ( 0.540 1.676 2.289) 2.888 1.775 ( 0.885 3.240 -0.760) 3.444 1.815 ( 1.983 1.161 1.241) 2.612 1.843 ( -0.044 2.681 -1.182) 2.930 1.912 ( -2.400 2.675 1.773) 4.008 1.929 ( -0.901 -2.123 0.098) 2.309 1.978 ( 0.089 4.556 -1.070) 4.681 1.991 ( 0.128 1.788 -1.914) 2.623 2.116 ( 1.513 -0.165 2.622) 3.031 2.135 ( 0.677 0.145 3.621) 3.687 2.211 ( 0.798 -1.459 -0.242) 1.680 2.228 ( 0.171 2.796 0.303) 2.818 2.261 ( 1.210 2.742 -2.803) 4.103 2.287 ( 2.043 0.021 -5.198) 5.586 2.315 ( -1.912 4.391 1.018) 4.896 2.381 ( -0.943 0.494 -3.718) 3.867 2.428 ( 1.122 -1.161 0.243) 1.633 2.440 ( 1.546 -1.872 -0.818) 2.562 2.497 ( -1.047 1.427 1.169) 2.121 2.513 ( -0.848 0.059 -0.458) 0.965 2.611 ( 0.731 5.807 1.142) 5.963 2.644 ( -0.112 5.937 -0.594) 5.968 2.693 ( -0.469 0.265 1.571) 1.661 2.736 ( -0.743 -1.559 -1.133) 2.066 2.884 ( 4.700 -4.318 0.784) 6.430 2.899 ( 4.360 -5.701 -0.539) 7.197 3.066 ( -3.147 -8.748 4.525) 10.339 3.133 ( -4.131 -9.569 -0.563) 10.438 3.334 ( -0.348 2.874 -0.317) 2.912 3.351 ( -0.817 3.840 -1.190) 4.103 3.407 ( 1.398 -1.004 -0.083) 1.723 3.433 ( 1.293 -0.610 -1.492) 2.066 3.553 ( 4.846 -1.854 0.497) 5.213 3.564 ( 4.472 -2.355 0.246) 5.060 3.584 ( 6.023 -3.412 -0.175) 6.924 3.597 ( 5.624 -3.692 -0.641) 6.758 3.871 ( 0.427 8.691 1.670) 8.860 3.895 ( -2.392 6.059 0.065) 6.515 3.927 ( -3.707 6.370 0.925) 7.428 3.950 ( -5.379 5.823 -0.374) 7.936 4.036 ( -2.702 4.487 -0.214) 5.242 4.052 ( -2.659 5.913 -1.124) 6.580 4.081 ( -3.290 -1.214 0.317) 3.521 4.087 ( -2.863 -0.757 -0.041) 2.962 4.159 ( -2.496 5.666 1.380) 6.343 4.179 ( -1.487 6.920 -0.144) 7.079 4.257 ( -2.959 3.750 -0.030) 4.777 4.271 ( -3.121 3.260 -0.857) 4.593 4.410 ( 0.552 2.590 0.607) 2.717 4.426 ( 0.454 3.309 1.272) 3.574 4.438 ( 0.599 0.770 -0.388) 1.050 4.456 ( -0.371 1.704 0.599) 1.844 4.481 ( 1.313 1.860 0.933) 2.461 4.502 ( 0.584 2.143 0.057) 2.222 4.511 ( 0.785 2.122 0.018) 2.263 4.532 ( 0.105 1.821 -0.680) 1.946 4.546 ( 1.886 0.453 0.957) 2.163 4.579 ( 2.229 1.350 -0.136) 2.609 4.627 ( 2.707 -1.097 0.949) 3.071 4.647 ( 0.950 -0.144 -0.389) 1.037 4.705 ( -1.592 -0.614 0.326) 1.737 4.730 ( -2.004 -1.904 -2.104) 3.474 4.755 ( 0.960 0.249 0.278) 1.030 4.786 ( 1.417 0.202 -2.098) 2.540 4.835 ( 2.379 -0.932 3.179) 4.079 4.864 ( -1.932 -0.606 0.842) 2.193 4.887 ( -0.034 -0.567 -1.671) 1.765 4.919 ( -2.203 -2.413 -2.318) 4.006 5.001 ( -0.770 -0.599 -0.442) 1.071 5.018 ( -0.578 0.159 -1.032) 1.193 5.048 ( 0.161 -1.438 -1.033) 1.778 5.052 ( 0.358 -3.333 -0.610) 3.407 5.192 ( 2.739 -1.634 -0.066) 3.190 5.212 ( 3.459 -2.758 -1.564) 4.692 5.382 ( -0.847 -9.257 2.238) 9.561 5.388 ( -1.715 -8.458 1.924) 8.842 5.755 ( 0.393 -0.750 0.911) 1.244 5.773 ( 0.109 -0.921 -0.047) 0.928 5.796 ( 0.183 -2.609 0.954) 2.784 5.835 ( -0.896 -3.905 -1.697) 4.351 ======================= Grid point 92 (39/42) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -0.639 7.032 0.710) 7.096 1.536 ( 0.639 7.032 0.710) 7.096 1.623 ( -1.435 4.526 -0.962) 4.845 1.623 ( 1.435 4.526 -0.962) 4.845 1.757 ( -2.040 1.651 2.284) 3.480 1.757 ( 2.040 1.651 2.284) 3.480 1.838 ( -0.425 -0.424 0.324) 0.683 1.838 ( 0.425 -0.424 0.324) 0.683 1.904 ( -1.130 3.121 0.468) 3.352 1.904 ( 1.130 3.121 0.468) 3.352 1.989 ( -0.583 4.119 -2.181) 4.697 1.989 ( 0.583 4.119 -2.181) 4.697 2.137 ( -0.623 -0.422 3.734) 3.809 2.137 ( 0.623 -0.422 3.734) 3.809 2.224 ( -0.499 1.557 0.414) 1.687 2.224 ( 0.499 1.557 0.414) 1.687 2.279 ( -1.108 3.774 -1.703) 4.286 2.279 ( 1.108 3.774 -1.703) 4.286 2.346 ( -2.483 0.271 -4.804) 5.415 2.346 ( 2.483 0.271 -4.804) 5.415 2.462 ( -1.884 -0.947 0.837) 2.269 2.462 ( 1.884 -0.947 0.837) 2.269 2.482 ( -2.066 -1.407 -0.912) 2.661 2.482 ( 2.066 -1.407 -0.912) 2.661 2.631 ( -1.040 4.823 1.484) 5.152 2.631 ( 1.040 4.823 1.484) 5.152 2.707 ( -1.621 1.191 -1.952) 2.803 2.707 ( 1.621 1.191 -1.952) 2.803 2.970 ( -2.274 -8.219 1.925) 8.742 2.970 ( 2.274 -8.219 1.925) 8.742 3.035 ( -4.004 -8.208 1.407) 9.241 3.035 ( 4.004 -8.208 1.407) 9.241 3.335 ( -0.514 4.614 -0.202) 4.647 3.335 ( 0.514 4.614 -0.202) 4.647 3.433 ( -0.957 -0.549 -0.856) 1.396 3.433 ( 0.957 -0.549 -0.856) 1.396 3.654 ( -0.494 -1.825 -0.097) 1.894 3.654 ( 0.494 -1.825 -0.097) 1.894 3.678 ( -0.667 -1.607 -0.006) 1.740 3.678 ( 0.667 -1.607 -0.006) 1.740 3.814 ( -0.941 4.064 0.516) 4.203 3.814 ( 0.941 4.064 0.516) 4.203 3.908 ( -0.916 0.890 0.353) 1.325 3.908 ( 0.916 0.890 0.353) 1.325 3.987 ( -2.283 6.140 1.293) 6.677 3.987 ( 2.283 6.140 1.293) 6.677 4.030 ( -0.534 4.998 -2.174) 5.477 4.030 ( 0.534 4.998 -2.174) 5.477 4.166 ( -0.973 3.938 0.890) 4.152 4.166 ( 0.973 3.938 0.890) 4.152 4.229 ( -1.061 4.753 -0.366) 4.884 4.229 ( 1.061 4.753 -0.366) 4.884 4.424 ( -0.652 3.161 0.895) 3.349 4.424 ( 0.652 3.161 0.895) 3.349 4.447 ( -0.423 1.151 0.014) 1.226 4.447 ( 0.423 1.151 0.014) 1.226 4.504 ( -0.575 1.886 0.868) 2.154 4.504 ( 0.575 1.886 0.868) 2.154 4.524 ( -0.807 2.220 -0.283) 2.379 4.524 ( 0.807 2.220 -0.283) 2.379 4.607 ( -2.375 1.141 0.537) 2.689 4.607 ( 2.375 1.141 0.537) 2.689 4.635 ( -2.694 0.494 -0.172) 2.744 4.635 ( 2.694 0.494 -0.172) 2.744 4.717 ( -3.062 -1.170 1.449) 3.583 4.717 ( 3.062 -1.170 1.449) 3.583 4.771 ( -4.467 -3.251 -3.049) 6.311 4.771 ( 4.467 -3.251 -3.049) 6.311 4.838 ( -0.646 0.228 -0.243) 0.727 4.838 ( 0.646 0.228 -0.243) 0.727 4.901 ( -2.262 -1.617 -0.006) 2.781 4.901 ( 2.262 -1.617 -0.006) 2.781 5.002 ( -0.819 0.755 -0.003) 1.114 5.002 ( 0.819 0.755 -0.003) 1.114 5.054 ( -0.664 -1.814 -2.160) 2.898 5.054 ( 0.664 -1.814 -2.160) 2.898 5.245 ( -1.216 -3.018 0.033) 3.254 5.245 ( 1.216 -3.018 0.033) 3.254 5.363 ( -0.251 -8.552 1.987) 8.784 5.363 ( 0.251 -8.552 1.987) 8.784 5.766 ( -0.604 -0.680 1.051) 1.389 5.766 ( 0.604 -0.680 1.051) 1.389 5.812 ( -1.203 -3.127 -1.056) 3.513 5.812 ( 1.203 -3.127 -1.056) 3.513 ======================= Grid point 95 (40/42) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 0.000 -0.412 1.319) 1.382 1.648 ( 0.000 0.412 1.319) 1.382 1.738 ( 0.000 -1.026 -0.015) 1.026 1.738 ( 0.000 1.026 -0.015) 1.026 1.747 ( 0.000 -3.455 0.280) 3.467 1.747 ( 0.000 3.455 0.280) 3.467 1.831 ( 0.000 -0.710 -1.149) 1.351 1.831 ( 0.000 0.710 -1.149) 1.351 1.945 ( 0.000 -2.080 0.893) 2.263 1.945 ( 0.000 2.080 0.893) 2.263 1.998 ( 0.000 -3.329 1.508) 3.655 1.998 ( 0.000 3.329 1.508) 3.655 2.104 ( 0.000 -3.584 -1.306) 3.814 2.104 ( 0.000 3.584 -1.306) 3.814 2.205 ( 0.000 -3.664 -2.132) 4.239 2.205 ( 0.000 3.664 -2.132) 4.239 2.283 ( 0.000 -0.248 -0.856) 0.891 2.283 ( 0.000 0.248 -0.856) 0.891 2.393 ( 0.000 -1.371 -1.002) 1.698 2.393 ( 0.000 1.371 -1.002) 1.698 2.396 ( 0.000 -0.807 0.008) 0.807 2.396 ( 0.000 0.807 0.008) 0.807 2.542 ( 0.000 -0.170 0.389) 0.425 2.542 ( 0.000 0.170 0.389) 0.425 2.652 ( 0.000 -1.054 3.363) 3.524 2.652 ( 0.000 1.054 3.363) 3.524 2.790 ( 0.000 -3.259 -0.797) 3.355 2.790 ( 0.000 3.259 -0.797) 3.355 2.825 ( 0.000 -0.061 -0.138) 0.151 2.825 ( 0.000 0.061 -0.138) 0.151 2.987 ( 0.000 -3.943 1.075) 4.087 2.987 ( 0.000 3.943 1.075) 4.087 3.335 ( 0.000 -0.143 -1.735) 1.741 3.335 ( 0.000 0.143 -1.735) 1.741 3.398 ( 0.000 -0.481 -1.328) 1.413 3.398 ( 0.000 0.481 -1.328) 1.413 3.483 ( 0.000 -0.057 0.653) 0.656 3.483 ( 0.000 0.057 0.653) 0.656 3.495 ( 0.000 -1.801 0.027) 1.802 3.495 ( 0.000 1.801 0.027) 1.802 3.999 ( 0.000 -0.646 0.511) 0.824 3.999 ( 0.000 0.646 0.511) 0.824 4.024 ( 0.000 -1.179 1.102) 1.614 4.024 ( 0.000 1.179 1.102) 1.614 4.096 ( 0.000 -0.442 0.384) 0.585 4.096 ( 0.000 0.442 0.384) 0.585 4.150 ( 0.000 -1.169 0.302) 1.208 4.150 ( 0.000 1.169 0.302) 1.208 4.308 ( 0.000 -1.090 0.639) 1.263 4.308 ( 0.000 1.090 0.639) 1.263 4.354 ( 0.000 -2.643 -1.729) 3.158 4.354 ( 0.000 2.643 -1.729) 3.158 4.408 ( 0.000 -0.539 1.223) 1.336 4.408 ( 0.000 0.539 1.223) 1.336 4.477 ( 0.000 -0.500 0.398) 0.639 4.477 ( 0.000 0.500 0.398) 0.639 4.510 ( 0.000 -0.775 2.130) 2.267 4.510 ( 0.000 0.775 2.130) 2.267 4.516 ( 0.000 -0.442 0.645) 0.782 4.516 ( 0.000 0.442 0.645) 0.782 4.568 ( 0.000 -1.003 -2.813) 2.987 4.568 ( 0.000 1.003 -2.813) 2.987 4.599 ( 0.000 -2.451 -1.284) 2.767 4.599 ( 0.000 2.451 -1.284) 2.767 4.741 ( 0.000 -1.335 2.108) 2.495 4.741 ( 0.000 1.335 2.108) 2.495 4.744 ( 0.000 -2.317 0.594) 2.392 4.744 ( 0.000 2.317 0.594) 2.392 4.806 ( 0.000 -2.121 -2.132) 3.008 4.806 ( 0.000 2.121 -2.132) 3.008 4.936 ( 0.000 -2.006 -1.984) 2.821 4.936 ( 0.000 2.006 -1.984) 2.821 4.975 ( 0.000 -0.171 0.645) 0.667 4.975 ( 0.000 0.171 0.645) 0.667 5.019 ( 0.000 -0.280 -2.475) 2.491 5.019 ( 0.000 0.280 -2.475) 2.491 5.207 ( 0.000 -3.619 1.188) 3.809 5.207 ( 0.000 3.619 1.188) 3.809 5.247 ( 0.000 -4.321 1.613) 4.613 5.247 ( 0.000 4.321 1.613) 4.613 5.748 ( 0.000 -0.547 0.055) 0.549 5.748 ( 0.000 0.547 0.055) 0.549 5.787 ( 0.000 -1.240 -0.014) 1.240 5.787 ( 0.000 1.240 -0.014) 1.240 ======================= Grid point 97 (41/42) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( -0.337 -1.480 2.235) 2.702 1.641 ( -0.337 1.480 2.235) 2.702 1.715 ( -2.788 -3.660 -0.274) 4.609 1.715 ( -2.788 3.660 -0.274) 4.609 1.750 ( 0.585 -3.123 -0.304) 3.192 1.750 ( 0.585 3.123 -0.304) 3.192 1.793 ( -1.800 -1.690 0.460) 2.511 1.793 ( -1.800 1.690 0.460) 2.511 1.973 ( 1.716 -3.586 0.729) 4.041 1.973 ( 1.716 3.586 0.729) 4.041 2.002 ( 0.596 -4.014 -0.549) 4.095 2.002 ( 0.596 4.014 -0.549) 4.095 2.135 ( 2.108 -3.243 -0.871) 3.965 2.135 ( 2.108 3.243 -0.871) 3.965 2.198 ( -0.863 -4.082 -1.983) 4.620 2.198 ( -0.863 4.082 -1.983) 4.620 2.304 ( 1.915 -0.370 -1.062) 2.221 2.304 ( 1.915 0.370 -1.062) 2.221 2.382 ( -1.054 -1.784 -0.999) 2.301 2.382 ( -1.054 1.784 -0.999) 2.301 2.410 ( 1.406 -0.507 0.018) 1.494 2.410 ( 1.406 0.507 0.018) 1.494 2.515 ( -2.391 -0.264 0.227) 2.416 2.515 ( -2.391 0.264 0.227) 2.416 2.681 ( 2.443 -1.095 2.492) 3.658 2.681 ( 2.443 1.095 2.492) 3.658 2.773 ( -1.525 -3.595 -0.447) 3.931 2.773 ( -1.525 3.595 -0.447) 3.931 2.840 ( 1.474 -0.340 0.379) 1.559 2.840 ( 1.474 0.340 0.379) 1.559 2.946 ( -3.121 -4.181 1.538) 5.439 2.946 ( -3.121 4.181 1.538) 5.439 3.375 ( 1.962 -1.838 -0.378) 2.715 3.375 ( 1.962 1.838 -0.378) 2.715 3.413 ( 0.583 -1.844 -2.437) 3.111 3.413 ( 0.583 1.844 -2.437) 3.111 3.533 ( 5.732 -0.460 0.716) 5.795 3.533 ( 5.732 0.460 0.716) 5.795 3.548 ( 5.342 -0.650 -0.234) 5.387 3.548 ( 5.342 0.650 -0.234) 5.387 3.953 ( -4.770 -1.056 0.996) 4.986 3.953 ( -4.770 1.056 0.996) 4.986 3.990 ( -4.387 -1.868 0.309) 4.778 3.990 ( -4.387 1.868 0.309) 4.778 4.067 ( -1.444 -0.993 0.209) 1.765 4.067 ( -1.444 0.993 0.209) 1.765 4.117 ( -2.783 -0.747 0.222) 2.890 4.117 ( -2.783 0.747 0.222) 2.890 4.264 ( -2.354 -2.435 0.225) 3.394 4.264 ( -2.354 2.435 0.225) 3.394 4.302 ( -2.352 -0.857 -0.936) 2.672 4.302 ( -2.352 0.857 -0.936) 2.673 4.453 ( 1.063 -1.346 1.680) 2.401 4.453 ( 1.063 1.346 1.680) 2.401 4.468 ( -0.457 -1.578 1.550) 2.259 4.468 ( -0.457 1.578 1.550) 2.259 4.518 ( 1.373 -1.062 0.545) 1.819 4.518 ( 1.373 1.062 0.545) 1.819 4.542 ( 1.529 -0.877 -0.214) 1.775 4.542 ( 1.529 0.877 -0.214) 1.775 4.578 ( 1.546 -3.039 -0.077) 3.411 4.578 ( 1.546 3.039 -0.077) 3.411 4.624 ( 2.073 -2.731 -2.961) 4.531 4.624 ( 2.073 2.731 -2.961) 4.531 4.694 ( -2.126 -0.881 0.341) 2.327 4.694 ( -2.126 0.881 0.341) 2.327 4.776 ( 0.067 -1.965 -0.436) 2.014 4.776 ( 0.067 1.965 -0.436) 2.014 4.844 ( 1.675 -2.196 -0.216) 2.771 4.844 ( 1.675 2.196 -0.216) 2.771 4.878 ( -2.835 -1.150 -0.464) 3.094 4.878 ( -2.835 1.150 -0.464) 3.094 4.992 ( 1.100 -0.424 0.171) 1.191 4.992 ( 1.100 0.424 0.171) 1.191 5.031 ( 0.584 -0.379 -2.465) 2.561 5.031 ( 0.584 0.379 -2.465) 2.561 5.216 ( 0.755 -1.828 0.771) 2.123 5.216 ( 0.755 1.828 0.771) 2.123 5.248 ( -0.067 -2.018 1.710) 2.646 5.248 ( -0.067 2.018 1.710) 2.646 5.754 ( 0.586 -0.703 0.041) 0.916 5.754 ( 0.586 0.703 0.041) 0.916 5.782 ( -0.493 -1.205 -0.029) 1.302 5.782 ( -0.493 1.205 -0.029) 1.302 ======================= Grid point 99 (42/42) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -2.053 -3.517 1.676) 4.404 1.656 ( 1.978 -3.507 1.676) 4.361 1.656 ( -1.978 3.507 1.676) 4.361 1.656 ( 2.053 3.517 1.676) 4.404 1.768 ( -0.948 -3.092 -0.134) 3.237 1.768 ( 0.884 -3.087 -0.134) 3.214 1.768 ( -0.884 3.087 -0.134) 3.214 1.768 ( 0.948 3.092 -0.134) 3.237 2.003 ( -0.855 -3.776 -0.374) 3.890 2.003 ( 0.817 -3.774 -0.374) 3.879 2.003 ( -0.817 3.774 -0.374) 3.879 2.003 ( 0.855 3.776 -0.374) 3.890 2.172 ( -1.508 -4.089 -1.411) 4.581 2.172 ( 1.456 -4.084 -1.411) 4.560 2.172 ( -1.456 4.084 -1.411) 4.560 2.172 ( 1.508 4.089 -1.411) 4.581 2.348 ( -2.044 -1.804 -1.208) 2.983 2.348 ( 1.035 -1.574 -1.208) 2.238 2.348 ( -1.035 1.574 -1.208) 2.238 2.348 ( 2.044 1.804 -1.208) 2.983 2.457 ( -2.427 -1.089 0.060) 2.661 2.457 ( -1.875 -0.770 0.060) 2.028 2.457 ( 1.875 0.770 0.060) 2.028 2.457 ( 2.427 1.089 0.060) 2.661 2.733 ( -2.133 -2.279 0.783) 3.218 2.733 ( 0.911 -2.065 0.783) 2.389 2.733 ( -0.911 2.065 0.783) 2.389 2.733 ( 2.133 2.279 0.783) 3.218 2.884 ( -2.509 -2.858 1.486) 4.084 2.884 ( 1.194 -2.637 1.486) 3.254 2.884 ( -1.194 2.637 1.486) 3.254 2.884 ( 2.509 2.858 1.486) 4.084 3.403 ( -1.109 -2.479 -1.025) 2.903 3.403 ( 1.105 -2.478 -1.025) 2.901 3.403 ( -1.105 2.478 -1.025) 2.901 3.403 ( 1.109 2.479 -1.025) 2.903 3.642 ( -0.452 -0.914 -0.125) 1.027 3.642 ( 0.452 -0.914 -0.125) 1.027 3.642 ( -0.452 0.914 -0.125) 1.027 3.642 ( 0.452 0.914 -0.125) 1.027 3.879 ( -1.638 -2.468 0.596) 3.021 3.879 ( 0.990 -2.380 0.596) 2.646 3.879 ( -0.990 2.380 0.596) 2.646 3.879 ( 1.638 2.468 0.596) 3.021 4.071 ( -1.044 -1.250 -0.238) 1.646 4.071 ( -0.175 -1.139 -0.238) 1.177 4.071 ( 0.175 1.139 -0.238) 1.177 4.071 ( 1.044 1.250 -0.238) 1.646 4.260 ( -1.120 -2.577 0.245) 2.821 4.260 ( 0.660 -2.537 0.245) 2.633 4.260 ( -0.660 2.537 0.245) 2.633 4.260 ( 1.120 2.577 0.245) 2.821 4.462 ( -0.319 -0.717 1.567) 1.753 4.462 ( 0.232 -0.709 1.567) 1.736 4.462 ( -0.232 0.709 1.567) 1.736 4.462 ( 0.319 0.717 1.567) 1.753 4.543 ( -0.700 -0.900 -0.542) 1.262 4.543 ( 0.368 -0.850 -0.542) 1.073 4.543 ( -0.368 0.850 -0.542) 1.073 4.543 ( 0.700 0.900 -0.542) 1.262 4.640 ( -2.047 -0.931 -0.818) 2.393 4.640 ( -1.570 -0.660 -0.818) 1.889 4.640 ( 1.570 0.660 -0.818) 1.890 4.640 ( 2.047 0.931 -0.818) 2.393 4.701 ( -4.741 -1.302 0.103) 4.917 4.701 ( -4.066 0.458 0.103) 4.093 4.701 ( 4.066 -0.458 0.103) 4.093 4.701 ( 4.741 1.302 0.103) 4.917 4.864 ( -0.724 -2.023 -0.933) 2.342 4.864 ( 0.720 -2.022 -0.933) 2.340 4.864 ( -0.720 2.022 -0.933) 2.340 4.864 ( 0.724 2.023 -0.933) 2.342 5.022 ( -1.399 -1.245 -0.611) 1.970 5.022 ( 1.043 -1.154 -0.611) 1.672 5.022 ( -1.043 1.154 -0.611) 1.672 5.022 ( 1.399 1.245 -0.611) 1.970 5.236 ( -0.531 -3.080 1.056) 3.299 5.236 ( 0.224 -3.071 1.056) 3.255 5.236 ( -0.224 3.071 1.056) 3.255 5.236 ( 0.531 3.080 1.056) 3.299 5.768 ( -0.728 -1.104 -0.008) 1.323 5.768 ( 0.616 -1.087 -0.008) 1.249 5.768 ( -0.616 1.087 -0.008) 1.249 5.768 ( 0.728 1.104 -0.008) 1.323 =================== 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 3/12096 10.0 185.306 362.344 219.011 0.000 0.000 -0.000 3/12096 20.0 32.331 92.339 50.833 0.000 0.000 -0.000 3/12096 30.0 12.036 39.668 19.711 0.000 0.000 -0.000 3/12096 40.0 6.618 23.033 10.825 0.000 0.000 -0.000 3/12096 50.0 4.467 15.865 7.186 0.000 0.000 -0.000 3/12096 60.0 3.379 12.088 5.327 0.000 0.000 -0.000 3/12096 70.0 2.734 9.803 4.230 0.000 0.000 -0.000 3/12096 80.0 2.310 8.279 3.514 0.000 0.000 -0.000 3/12096 90.0 2.007 7.190 3.013 0.000 0.000 -0.000 3/12096 100.0 1.780 6.369 2.641 0.000 0.000 -0.000 3/12096 110.0 1.603 5.726 2.355 0.000 0.000 -0.000 3/12096 120.0 1.460 5.208 2.127 0.000 0.000 -0.000 3/12096 130.0 1.341 4.780 1.941 0.000 0.000 -0.000 3/12096 140.0 1.242 4.421 1.787 0.000 0.000 -0.000 3/12096 150.0 1.156 4.113 1.656 0.000 0.000 -0.000 3/12096 160.0 1.083 3.847 1.544 0.000 0.000 -0.000 3/12096 170.0 1.018 3.615 1.446 0.000 0.000 -0.000 3/12096 180.0 0.961 3.410 1.361 0.000 0.000 -0.000 3/12096 190.0 0.910 3.227 1.285 0.000 0.000 -0.000 3/12096 200.0 0.864 3.063 1.217 0.000 0.000 -0.000 3/12096 210.0 0.823 2.916 1.157 0.000 0.000 -0.000 3/12096 220.0 0.786 2.782 1.102 0.000 0.000 -0.000 3/12096 230.0 0.752 2.661 1.052 0.000 0.000 -0.000 3/12096 240.0 0.720 2.549 1.007 0.000 0.000 -0.000 3/12096 250.0 0.692 2.447 0.966 0.000 0.000 -0.000 3/12096 260.0 0.665 2.353 0.927 0.000 0.000 -0.000 3/12096 270.0 0.641 2.265 0.892 0.000 0.000 -0.000 3/12096 280.0 0.618 2.185 0.860 0.000 0.000 -0.000 3/12096 290.0 0.597 2.109 0.829 0.000 0.000 -0.000 3/12096 300.0 0.577 2.039 0.801 0.000 0.000 -0.000 3/12096 310.0 0.559 1.974 0.775 0.000 0.000 -0.000 3/12096 320.0 0.541 1.912 0.750 0.000 0.000 -0.000 3/12096 330.0 0.525 1.854 0.727 0.000 0.000 -0.000 3/12096 340.0 0.510 1.800 0.706 0.000 0.000 -0.000 3/12096 350.0 0.495 1.749 0.685 0.000 0.000 -0.000 3/12096 360.0 0.482 1.700 0.666 0.000 0.000 -0.000 3/12096 370.0 0.469 1.655 0.648 0.000 0.000 -0.000 3/12096 380.0 0.457 1.611 0.631 0.000 0.000 -0.000 3/12096 390.0 0.445 1.570 0.614 0.000 0.000 -0.000 3/12096 400.0 0.434 1.531 0.599 0.000 0.000 -0.000 3/12096 410.0 0.424 1.494 0.584 0.000 0.000 -0.000 3/12096 420.0 0.414 1.459 0.570 0.000 0.000 -0.000 3/12096 430.0 0.404 1.425 0.557 0.000 0.000 -0.000 3/12096 440.0 0.395 1.393 0.544 0.000 0.000 -0.000 3/12096 450.0 0.386 1.362 0.532 0.000 0.000 -0.000 3/12096 460.0 0.378 1.332 0.520 0.000 0.000 -0.000 3/12096 470.0 0.370 1.304 0.509 0.000 0.000 -0.000 3/12096 480.0 0.362 1.277 0.499 0.000 0.000 -0.000 3/12096 490.0 0.355 1.251 0.488 0.000 0.000 -0.000 3/12096 500.0 0.348 1.227 0.479 0.000 0.000 -0.000 3/12096 510.0 0.341 1.203 0.469 0.000 0.000 -0.000 3/12096 520.0 0.335 1.180 0.460 0.000 0.000 -0.000 3/12096 530.0 0.328 1.157 0.451 0.000 0.000 -0.000 3/12096 540.0 0.322 1.136 0.443 0.000 0.000 -0.000 3/12096 550.0 0.317 1.116 0.435 0.000 0.000 -0.000 3/12096 560.0 0.311 1.096 0.427 0.000 0.000 -0.000 3/12096 570.0 0.306 1.077 0.420 0.000 0.000 -0.000 3/12096 580.0 0.300 1.058 0.412 0.000 0.000 -0.000 3/12096 590.0 0.295 1.040 0.405 0.000 0.000 -0.000 3/12096 600.0 0.290 1.023 0.399 0.000 0.000 -0.000 3/12096 610.0 0.286 1.007 0.392 0.000 0.000 -0.000 3/12096 620.0 0.281 0.990 0.386 0.000 0.000 -0.000 3/12096 630.0 0.277 0.975 0.380 0.000 0.000 -0.000 3/12096 640.0 0.272 0.960 0.374 0.000 0.000 -0.000 3/12096 650.0 0.268 0.945 0.368 0.000 0.000 -0.000 3/12096 660.0 0.264 0.931 0.362 0.000 0.000 -0.000 3/12096 670.0 0.260 0.917 0.357 0.000 0.000 -0.000 3/12096 680.0 0.257 0.903 0.352 0.000 0.000 -0.000 3/12096 690.0 0.253 0.890 0.347 0.000 0.000 -0.000 3/12096 700.0 0.249 0.878 0.342 0.000 0.000 -0.000 3/12096 710.0 0.246 0.866 0.337 0.000 0.000 -0.000 3/12096 720.0 0.242 0.854 0.332 0.000 0.000 -0.000 3/12096 730.0 0.239 0.842 0.328 0.000 0.000 -0.000 3/12096 740.0 0.236 0.831 0.323 0.000 0.000 -0.000 3/12096 750.0 0.233 0.820 0.319 0.000 0.000 -0.000 3/12096 760.0 0.230 0.809 0.315 0.000 0.000 -0.000 3/12096 770.0 0.227 0.798 0.311 0.000 0.000 -0.000 3/12096 780.0 0.224 0.788 0.307 0.000 0.000 -0.000 3/12096 790.0 0.221 0.778 0.303 0.000 0.000 -0.000 3/12096 800.0 0.218 0.769 0.299 0.000 0.000 -0.000 3/12096 810.0 0.216 0.759 0.295 0.000 0.000 -0.000 3/12096 820.0 0.213 0.750 0.292 0.000 0.000 -0.000 3/12096 830.0 0.211 0.741 0.288 0.000 0.000 -0.000 3/12096 840.0 0.208 0.732 0.285 0.000 0.000 -0.000 3/12096 850.0 0.206 0.724 0.281 0.000 0.000 -0.000 3/12096 860.0 0.203 0.715 0.278 0.000 0.000 -0.000 3/12096 870.0 0.201 0.707 0.275 0.000 0.000 -0.000 3/12096 880.0 0.199 0.699 0.272 0.000 0.000 -0.000 3/12096 890.0 0.196 0.691 0.269 0.000 0.000 -0.000 3/12096 900.0 0.194 0.684 0.266 0.000 0.000 -0.000 3/12096 910.0 0.192 0.676 0.263 0.000 0.000 -0.000 3/12096 920.0 0.190 0.669 0.260 0.000 0.000 -0.000 3/12096 930.0 0.188 0.662 0.257 0.000 0.000 -0.000 3/12096 940.0 0.186 0.655 0.254 0.000 0.000 -0.000 3/12096 950.0 0.184 0.648 0.252 0.000 0.000 -0.000 3/12096 960.0 0.182 0.641 0.249 0.000 0.000 -0.000 3/12096 970.0 0.180 0.635 0.247 0.000 0.000 -0.000 3/12096 980.0 0.178 0.628 0.244 0.000 0.000 -0.000 3/12096 990.0 0.177 0.622 0.242 0.000 0.000 -0.000 3/12096 1000.0 0.175 0.616 0.239 0.000 0.000 -0.000 3/12096 Thermal conductivity related properties were written into "kappa-m4123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:10:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|