----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:05:03]------------------------- 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 2 2] 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 12.430237809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.363648850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.204097500000001 Atomic positions (fractional): *1 B 0.62104310421652 0.25000000000000 0.09788982860508 10.811 2 B 0.37895689578348 0.75000000000000 0.90211017139492 10.811 3 B 0.87895689578348 0.75000000000000 0.59788982860508 10.811 4 B 0.12104310421652 0.25000000000000 0.40211017139492 10.811 *5 B 0.51268753096722 0.25000000000000 0.79184305652879 10.811 6 B 0.48731246903278 0.75000000000000 0.20815694347121 10.811 7 B 0.98731246903278 0.75000000000000 0.29184305652879 10.811 8 B 0.01268753096722 0.25000000000000 0.70815694347121 10.811 *9 Na 0.66662064341752 0.49575753497267 0.50848393031141 22.990 10 Na 0.33337935658248 0.99575753497267 0.49151606968859 22.990 11 Na 0.83337935658248 0.50424246502733 0.00848393031141 22.990 12 Na 0.16662064341752 0.00424246502733 0.99151606968859 22.990 13 Na 0.33337935658248 0.50424246502733 0.49151606968859 22.990 14 Na 0.66662064341752 0.00424246502733 0.50848393031141 22.990 15 Na 0.16662064341752 0.49575753497267 0.99151606968859 22.990 16 Na 0.83337935658248 0.99575753497267 0.00848393031141 22.990 *17 S 0.99221091677112 0.25000000000000 0.92181648808838 32.065 18 S 0.00778908322888 0.75000000000000 0.07818351191162 32.065 19 S 0.50778908322888 0.75000000000000 0.42181648808838 32.065 20 S 0.49221091677112 0.25000000000000 0.57818351191162 32.065 *21 S 0.72781336628975 0.25000000000000 0.24162912457390 32.065 22 S 0.27218663371025 0.75000000000000 0.75837087542610 32.065 23 S 0.77218663371025 0.75000000000000 0.74162912457390 32.065 24 S 0.22781336628975 0.25000000000000 0.25837087542610 32.065 *25 S 0.64783724596605 0.25000000000000 0.87885072030189 32.065 26 S 0.35216275403395 0.75000000000000 0.12114927969811 32.065 27 S 0.85216275403395 0.75000000000000 0.37885072030189 32.065 28 S 0.14783724596605 0.25000000000000 0.62114927969811 32.065 *29 S 0.40230606068260 0.25000000000000 0.93630357316377 32.065 30 S 0.59769393931740 0.75000000000000 0.06369642683623 32.065 31 S 0.09769393931740 0.75000000000000 0.43630357316377 32.065 32 S 0.90230606068260 0.25000000000000 0.56369642683623 32.065 *33 S 0.48192571939282 0.25000000000000 0.15985426428754 32.065 34 S 0.51807428060718 0.75000000000000 0.84014573571246 32.065 35 S 0.01807428060718 0.75000000000000 0.65985426428754 32.065 36 S 0.98192571939282 0.25000000000000 0.34014573571246 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.430237809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.363648850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.204097500000001 Atomic positions (fractional): *1 B 0.62104310421652 0.25000000000000 0.09788982860508 10.811 > 1 2 B 0.37895689578348 0.75000000000000 0.90211017139492 10.811 > 2 3 B 0.87895689578348 0.75000000000000 0.59788982860508 10.811 > 3 4 B 0.12104310421652 0.25000000000000 0.40211017139492 10.811 > 4 *5 B 0.51268753096722 0.25000000000000 0.79184305652879 10.811 > 5 6 B 0.48731246903278 0.75000000000000 0.20815694347121 10.811 > 6 7 B 0.98731246903278 0.75000000000000 0.29184305652879 10.811 > 7 8 B 0.01268753096722 0.25000000000000 0.70815694347121 10.811 > 8 *9 Na 0.66662064341752 0.49575753497267 0.50848393031141 22.990 > 9 10 Na 0.33337935658248 0.99575753497267 0.49151606968859 22.990 > 10 11 Na 0.83337935658248 0.50424246502733 0.00848393031141 22.990 > 11 12 Na 0.16662064341752 0.00424246502733 0.99151606968859 22.990 > 12 13 Na 0.33337935658248 0.50424246502733 0.49151606968859 22.990 > 13 14 Na 0.66662064341752 0.00424246502733 0.50848393031141 22.990 > 14 15 Na 0.16662064341752 0.49575753497267 0.99151606968859 22.990 > 15 16 Na 0.83337935658248 0.99575753497267 0.00848393031141 22.990 > 16 *17 S 0.99221091677112 0.25000000000000 0.92181648808838 32.065 > 17 18 S 0.00778908322888 0.75000000000000 0.07818351191162 32.065 > 18 19 S 0.50778908322888 0.75000000000000 0.42181648808838 32.065 > 19 20 S 0.49221091677112 0.25000000000000 0.57818351191162 32.065 > 20 *21 S 0.72781336628975 0.25000000000000 0.24162912457390 32.065 > 21 22 S 0.27218663371025 0.75000000000000 0.75837087542610 32.065 > 22 23 S 0.77218663371025 0.75000000000000 0.74162912457390 32.065 > 23 24 S 0.22781336628975 0.25000000000000 0.25837087542610 32.065 > 24 *25 S 0.64783724596605 0.25000000000000 0.87885072030189 32.065 > 25 26 S 0.35216275403395 0.75000000000000 0.12114927969811 32.065 > 26 27 S 0.85216275403395 0.75000000000000 0.37885072030189 32.065 > 27 28 S 0.14783724596605 0.25000000000000 0.62114927969811 32.065 > 28 *29 S 0.40230606068260 0.25000000000000 0.93630357316377 32.065 > 29 30 S 0.59769393931740 0.75000000000000 0.06369642683623 32.065 > 30 31 S 0.09769393931740 0.75000000000000 0.43630357316377 32.065 > 31 32 S 0.90230606068260 0.25000000000000 0.56369642683623 32.065 > 32 *33 S 0.48192571939282 0.25000000000000 0.15985426428754 32.065 > 33 34 S 0.51807428060718 0.75000000000000 0.84014573571246 32.065 > 34 35 S 0.01807428060718 0.75000000000000 0.65985426428754 32.065 > 35 36 S 0.98192571939282 0.25000000000000 0.34014573571246 32.065 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.430237809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.727297699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.408195000000003 Atomic positions (fractional): *1 B 0.62104310421652 0.12500000000000 0.04894491430254 10.811 > 1 2 B 0.62104310421652 0.62500000000000 0.04894491430254 10.811 > 1 3 B 0.62104310421652 0.12500000000000 0.54894491430254 10.811 > 1 4 B 0.62104310421652 0.62500000000000 0.54894491430254 10.811 > 1 5 B 0.37895689578348 0.37500000000000 0.45105508569746 10.811 > 2 6 B 0.37895689578348 0.87500000000000 0.45105508569746 10.811 > 2 7 B 0.37895689578348 0.37500000000000 0.95105508569746 10.811 > 2 8 B 0.37895689578348 0.87500000000000 0.95105508569746 10.811 > 2 9 B 0.87895689578348 0.37500000000000 0.29894491430254 10.811 > 3 10 B 0.87895689578348 0.87500000000000 0.29894491430254 10.811 > 3 11 B 0.87895689578348 0.37500000000000 0.79894491430254 10.811 > 3 12 B 0.87895689578348 0.87500000000000 0.79894491430254 10.811 > 3 13 B 0.12104310421652 0.12500000000000 0.20105508569746 10.811 > 4 14 B 0.12104310421652 0.62500000000000 0.20105508569746 10.811 > 4 15 B 0.12104310421652 0.12500000000000 0.70105508569746 10.811 > 4 16 B 0.12104310421652 0.62500000000000 0.70105508569746 10.811 > 4 *17 B 0.51268753096722 0.12500000000000 0.39592152826439 10.811 > 5 18 B 0.51268753096722 0.62500000000000 0.39592152826439 10.811 > 5 19 B 0.51268753096722 0.12500000000000 0.89592152826439 10.811 > 5 20 B 0.51268753096722 0.62500000000000 0.89592152826439 10.811 > 5 21 B 0.48731246903278 0.37500000000000 0.10407847173561 10.811 > 6 22 B 0.48731246903278 0.87500000000000 0.10407847173561 10.811 > 6 23 B 0.48731246903278 0.37500000000000 0.60407847173561 10.811 > 6 24 B 0.48731246903278 0.87500000000000 0.60407847173561 10.811 > 6 25 B 0.98731246903278 0.37500000000000 0.14592152826439 10.811 > 7 26 B 0.98731246903278 0.87500000000000 0.14592152826439 10.811 > 7 27 B 0.98731246903278 0.37500000000000 0.64592152826439 10.811 > 7 28 B 0.98731246903278 0.87500000000000 0.64592152826439 10.811 > 7 29 B 0.01268753096722 0.12500000000000 0.35407847173561 10.811 > 8 30 B 0.01268753096722 0.62500000000000 0.35407847173561 10.811 > 8 31 B 0.01268753096722 0.12500000000000 0.85407847173561 10.811 > 8 32 B 0.01268753096722 0.62500000000000 0.85407847173561 10.811 > 8 *33 Na 0.66662064341752 0.24787876748634 0.25424196515570 22.990 > 9 34 Na 0.66662064341752 0.74787876748634 0.25424196515570 22.990 > 9 35 Na 0.66662064341752 0.24787876748634 0.75424196515570 22.990 > 9 36 Na 0.66662064341752 0.74787876748634 0.75424196515570 22.990 > 9 37 Na 0.33337935658248 0.49787876748634 0.24575803484430 22.990 > 10 38 Na 0.33337935658248 0.99787876748634 0.24575803484430 22.990 > 10 39 Na 0.33337935658248 0.49787876748634 0.74575803484430 22.990 > 10 40 Na 0.33337935658248 0.99787876748634 0.74575803484430 22.990 > 10 41 Na 0.83337935658248 0.25212123251366 0.00424196515570 22.990 > 11 42 Na 0.83337935658248 0.75212123251366 0.00424196515570 22.990 > 11 43 Na 0.83337935658248 0.25212123251366 0.50424196515570 22.990 > 11 44 Na 0.83337935658248 0.75212123251366 0.50424196515570 22.990 > 11 45 Na 0.16662064341752 0.00212123251366 0.49575803484430 22.990 > 12 46 Na 0.16662064341752 0.50212123251366 0.49575803484430 22.990 > 12 47 Na 0.16662064341752 0.00212123251366 0.99575803484430 22.990 > 12 48 Na 0.16662064341752 0.50212123251366 0.99575803484430 22.990 > 12 49 Na 0.33337935658248 0.25212123251366 0.24575803484430 22.990 > 13 50 Na 0.33337935658248 0.75212123251366 0.24575803484430 22.990 > 13 51 Na 0.33337935658248 0.25212123251366 0.74575803484430 22.990 > 13 52 Na 0.33337935658248 0.75212123251366 0.74575803484430 22.990 > 13 53 Na 0.66662064341752 0.00212123251366 0.25424196515570 22.990 > 14 54 Na 0.66662064341752 0.50212123251366 0.25424196515570 22.990 > 14 55 Na 0.66662064341752 0.00212123251366 0.75424196515570 22.990 > 14 56 Na 0.66662064341752 0.50212123251366 0.75424196515570 22.990 > 14 57 Na 0.16662064341752 0.24787876748634 0.49575803484430 22.990 > 15 58 Na 0.16662064341752 0.74787876748634 0.49575803484430 22.990 > 15 59 Na 0.16662064341752 0.24787876748634 0.99575803484430 22.990 > 15 60 Na 0.16662064341752 0.74787876748634 0.99575803484430 22.990 > 15 61 Na 0.83337935658248 0.49787876748634 0.00424196515570 22.990 > 16 62 Na 0.83337935658248 0.99787876748634 0.00424196515570 22.990 > 16 63 Na 0.83337935658248 0.49787876748634 0.50424196515570 22.990 > 16 64 Na 0.83337935658248 0.99787876748634 0.50424196515570 22.990 > 16 *65 S 0.99221091677112 0.12500000000000 0.46090824404419 32.065 > 17 66 S 0.99221091677112 0.62500000000000 0.46090824404419 32.065 > 17 67 S 0.99221091677112 0.12500000000000 0.96090824404419 32.065 > 17 68 S 0.99221091677112 0.62500000000000 0.96090824404419 32.065 > 17 69 S 0.00778908322888 0.37500000000000 0.03909175595581 32.065 > 18 70 S 0.00778908322888 0.87500000000000 0.03909175595581 32.065 > 18 71 S 0.00778908322888 0.37500000000000 0.53909175595581 32.065 > 18 72 S 0.00778908322888 0.87500000000000 0.53909175595581 32.065 > 18 73 S 0.50778908322888 0.37500000000000 0.21090824404419 32.065 > 19 74 S 0.50778908322888 0.87500000000000 0.21090824404419 32.065 > 19 75 S 0.50778908322888 0.37500000000000 0.71090824404419 32.065 > 19 76 S 0.50778908322888 0.87500000000000 0.71090824404419 32.065 > 19 77 S 0.49221091677112 0.12500000000000 0.28909175595581 32.065 > 20 78 S 0.49221091677112 0.62500000000000 0.28909175595581 32.065 > 20 79 S 0.49221091677112 0.12500000000000 0.78909175595581 32.065 > 20 80 S 0.49221091677112 0.62500000000000 0.78909175595581 32.065 > 20 *81 S 0.72781336628975 0.12500000000000 0.12081456228695 32.065 > 21 82 S 0.72781336628975 0.62500000000000 0.12081456228695 32.065 > 21 83 S 0.72781336628975 0.12500000000000 0.62081456228695 32.065 > 21 84 S 0.72781336628975 0.62500000000000 0.62081456228695 32.065 > 21 85 S 0.27218663371025 0.37500000000000 0.37918543771305 32.065 > 22 86 S 0.27218663371025 0.87500000000000 0.37918543771305 32.065 > 22 87 S 0.27218663371025 0.37500000000000 0.87918543771305 32.065 > 22 88 S 0.27218663371025 0.87500000000000 0.87918543771305 32.065 > 22 89 S 0.77218663371025 0.37500000000000 0.37081456228695 32.065 > 23 90 S 0.77218663371025 0.87500000000000 0.37081456228695 32.065 > 23 91 S 0.77218663371025 0.37500000000000 0.87081456228695 32.065 > 23 92 S 0.77218663371025 0.87500000000000 0.87081456228695 32.065 > 23 93 S 0.22781336628975 0.12500000000000 0.12918543771305 32.065 > 24 94 S 0.22781336628975 0.62500000000000 0.12918543771305 32.065 > 24 95 S 0.22781336628975 0.12500000000000 0.62918543771305 32.065 > 24 96 S 0.22781336628975 0.62500000000000 0.62918543771305 32.065 > 24 *97 S 0.64783724596605 0.12500000000000 0.43942536015095 32.065 > 25 98 S 0.64783724596605 0.62500000000000 0.43942536015095 32.065 > 25 99 S 0.64783724596605 0.12500000000000 0.93942536015095 32.065 > 25 100 S 0.64783724596605 0.62500000000000 0.93942536015095 32.065 > 25 101 S 0.35216275403395 0.37500000000000 0.06057463984905 32.065 > 26 102 S 0.35216275403395 0.87500000000000 0.06057463984905 32.065 > 26 103 S 0.35216275403395 0.37500000000000 0.56057463984905 32.065 > 26 104 S 0.35216275403395 0.87500000000000 0.56057463984905 32.065 > 26 105 S 0.85216275403395 0.37500000000000 0.18942536015095 32.065 > 27 106 S 0.85216275403395 0.87500000000000 0.18942536015095 32.065 > 27 107 S 0.85216275403395 0.37500000000000 0.68942536015095 32.065 > 27 108 S 0.85216275403395 0.87500000000000 0.68942536015095 32.065 > 27 109 S 0.14783724596605 0.12500000000000 0.31057463984905 32.065 > 28 110 S 0.14783724596605 0.62500000000000 0.31057463984905 32.065 > 28 111 S 0.14783724596605 0.12500000000000 0.81057463984905 32.065 > 28 112 S 0.14783724596605 0.62500000000000 0.81057463984905 32.065 > 28 *113 S 0.40230606068260 0.12500000000000 0.46815178658189 32.065 > 29 114 S 0.40230606068260 0.62500000000000 0.46815178658189 32.065 > 29 115 S 0.40230606068260 0.12500000000000 0.96815178658189 32.065 > 29 116 S 0.40230606068260 0.62500000000000 0.96815178658189 32.065 > 29 117 S 0.59769393931740 0.37500000000000 0.03184821341811 32.065 > 30 118 S 0.59769393931740 0.87500000000000 0.03184821341811 32.065 > 30 119 S 0.59769393931740 0.37500000000000 0.53184821341811 32.065 > 30 120 S 0.59769393931740 0.87500000000000 0.53184821341811 32.065 > 30 121 S 0.09769393931740 0.37500000000000 0.21815178658189 32.065 > 31 122 S 0.09769393931740 0.87500000000000 0.21815178658189 32.065 > 31 123 S 0.09769393931740 0.37500000000000 0.71815178658189 32.065 > 31 124 S 0.09769393931740 0.87500000000000 0.71815178658189 32.065 > 31 125 S 0.90230606068260 0.12500000000000 0.28184821341811 32.065 > 32 126 S 0.90230606068260 0.62500000000000 0.28184821341811 32.065 > 32 127 S 0.90230606068260 0.12500000000000 0.78184821341811 32.065 > 32 128 S 0.90230606068260 0.62500000000000 0.78184821341811 32.065 > 32 *129 S 0.48192571939282 0.12500000000000 0.07992713214377 32.065 > 33 130 S 0.48192571939282 0.62500000000000 0.07992713214377 32.065 > 33 131 S 0.48192571939282 0.12500000000000 0.57992713214377 32.065 > 33 132 S 0.48192571939282 0.62500000000000 0.57992713214377 32.065 > 33 133 S 0.51807428060718 0.37500000000000 0.42007286785623 32.065 > 34 134 S 0.51807428060718 0.87500000000000 0.42007286785623 32.065 > 34 135 S 0.51807428060718 0.37500000000000 0.92007286785623 32.065 > 34 136 S 0.51807428060718 0.87500000000000 0.92007286785623 32.065 > 34 137 S 0.01807428060718 0.37500000000000 0.32992713214377 32.065 > 35 138 S 0.01807428060718 0.87500000000000 0.32992713214377 32.065 > 35 139 S 0.01807428060718 0.37500000000000 0.82992713214377 32.065 > 35 140 S 0.01807428060718 0.87500000000000 0.82992713214377 32.065 > 35 141 S 0.98192571939282 0.12500000000000 0.17007286785623 32.065 > 36 142 S 0.98192571939282 0.62500000000000 0.17007286785623 32.065 > 36 143 S 0.98192571939282 0.12500000000000 0.67007286785623 32.065 > 36 144 S 0.98192571939282 0.62500000000000 0.67007286785623 32.065 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3579165 0.0000000 0.0000000 0.0000000 3.1516703 0.0000000 0.0000000 0.0000000 4.9983757 -------------------------- Born effective charges -------------------------- 1 B 1.8234924 0.0000000 0.6451356 0.0000000 0.1234576 0.0000000 0.6805810 0.0000000 1.7851149 2 B 1.8234924 0.0000000 0.6451356 0.0000000 0.1234576 0.0000000 0.6805810 0.0000000 1.7851149 3 B 1.8234924 0.0000000 -0.6451356 0.0000000 0.1234576 0.0000000 -0.6805810 0.0000000 1.7851149 4 B 1.8234924 0.0000000 -0.6451356 0.0000000 0.1234576 0.0000000 -0.6805810 0.0000000 1.7851149 5 B 1.1055215 0.0000000 0.3807823 0.0000000 0.1357577 0.0000000 0.2016358 0.0000000 2.5979203 6 B 1.1055215 0.0000000 0.3807823 0.0000000 0.1357577 0.0000000 0.2016358 0.0000000 2.5979203 7 B 1.1055215 0.0000000 -0.3807823 0.0000000 0.1357577 0.0000000 -0.2016358 0.0000000 2.5979203 8 B 1.1055215 0.0000000 -0.3807823 0.0000000 0.1357577 0.0000000 -0.2016358 0.0000000 2.5979203 9 Na 1.3303856 0.1383965 0.1168908 0.0530955 1.1504895 0.0577632 -0.0654747 -0.0838858 1.2477306 10 Na 1.3303856 -0.1383965 0.1168908 -0.0530955 1.1504895 -0.0577632 -0.0654747 0.0838858 1.2477306 11 Na 1.3303856 0.1383965 -0.1168908 0.0530955 1.1504895 -0.0577632 0.0654747 0.0838858 1.2477306 12 Na 1.3303856 -0.1383965 -0.1168908 -0.0530955 1.1504895 0.0577632 0.0654747 -0.0838858 1.2477306 13 Na 1.3303856 0.1383965 0.1168908 0.0530955 1.1504895 0.0577632 -0.0654747 -0.0838858 1.2477306 14 Na 1.3303856 -0.1383965 0.1168908 -0.0530955 1.1504895 -0.0577632 -0.0654747 0.0838858 1.2477306 15 Na 1.3303856 0.1383965 -0.1168908 0.0530955 1.1504895 -0.0577632 0.0654747 0.0838858 1.2477306 16 Na 1.3303856 -0.1383965 -0.1168908 -0.0530955 1.1504895 0.0577632 0.0654747 -0.0838858 1.2477306 17 S -1.0675732 0.0000000 0.3000289 0.0000000 -0.8956935 0.0000000 0.1328025 0.0000000 -2.6691457 18 S -1.0675732 0.0000000 0.3000289 0.0000000 -0.8956935 0.0000000 0.1328025 0.0000000 -2.6691457 19 S -1.0675732 0.0000000 -0.3000289 0.0000000 -0.8956935 0.0000000 -0.1328025 0.0000000 -2.6691457 20 S -1.0675732 0.0000000 -0.3000289 0.0000000 -0.8956935 0.0000000 -0.1328025 0.0000000 -2.6691457 21 S -1.9251525 0.0000000 -0.7309611 0.0000000 -0.9201989 0.0000000 -0.6507820 0.0000000 -1.8150082 22 S -1.9251525 0.0000000 -0.7309611 0.0000000 -0.9201989 0.0000000 -0.6507820 0.0000000 -1.8150082 23 S -1.9251525 0.0000000 0.7309611 0.0000000 -0.9201989 0.0000000 0.6507820 0.0000000 -1.8150082 24 S -1.9251525 0.0000000 0.7309611 0.0000000 -0.9201989 0.0000000 0.6507820 0.0000000 -1.8150082 25 S -1.0753113 0.0000000 -0.5048208 0.0000000 -0.2784299 0.0000000 -0.4639040 0.0000000 -1.6167745 26 S -1.0753113 0.0000000 -0.5048208 0.0000000 -0.2784299 0.0000000 -0.4639040 0.0000000 -1.6167745 27 S -1.0753113 0.0000000 0.5048208 0.0000000 -0.2784299 0.0000000 0.4639040 0.0000000 -1.6167745 28 S -1.0753113 0.0000000 0.5048208 0.0000000 -0.2784299 0.0000000 0.4639040 0.0000000 -1.6167745 29 S -0.8105270 0.0000000 -0.0282391 0.0000000 -0.2370041 0.0000000 0.6530727 0.0000000 -0.5992315 30 S -0.8105270 0.0000000 -0.0282391 0.0000000 -0.2370041 0.0000000 0.6530727 0.0000000 -0.5992315 31 S -0.8105270 0.0000000 0.0282391 0.0000000 -0.2370041 0.0000000 -0.6530727 0.0000000 -0.5992315 32 S -0.8105270 0.0000000 0.0282391 0.0000000 -0.2370041 0.0000000 -0.6530727 0.0000000 -0.5992315 33 S -0.7112210 0.0000000 0.4088975 0.0000000 -0.2288679 0.0000000 -0.1360185 0.0000000 -0.1783364 34 S -0.7112210 0.0000000 0.4088975 0.0000000 -0.2288679 0.0000000 -0.1360185 0.0000000 -0.1783364 35 S -0.7112210 0.0000000 -0.4088975 0.0000000 -0.2288679 0.0000000 0.1360185 0.0000000 -0.1783364 36 S -0.7112210 0.0000000 -0.4088975 0.0000000 -0.2288679 0.0000000 0.1360185 0.0000000 -0.1783364 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3149 Number of blocks in projector: 3149 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: 844 Use submatrix version of eigh solver. (1) Block: 500 / 844 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 844 / 844 (1) 328 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 452 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 452 Use standard eigh solver. Tree of FC basis block matrices: - (3149, 3105), data: False |-- (452, 450), data: True |-- (452, 450), data: True |-- (467, 459), data: True |-- (467, 459), data: True |-- (467, 459), data: True |-- (844, 828), data: False |-- (844, 16), data: (844, 32) @ (32, 16) |-- (344, 328), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.030 Solver_block: 200 / 560 - Time: 0.949 Solver_block: 300 / 560 - Time: 0.948 Solver_block: 400 / 560 - Time: 0.934 Solver_block: 500 / 560 - Time: 0.947 Solver_block: 560 / 560 - Time: 0.625 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.558 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3149 Number of blocks in projector: 3149 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: 844 Use submatrix version of eigh solver. (1) Block: 500 / 844 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 844 / 844 (1) 328 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 452 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 452 Use standard eigh solver. Tree of FC basis block matrices: - (3149, 3105), data: False |-- (452, 450), data: True |-- (452, 450), data: True |-- (467, 459), data: True |-- (467, 459), data: True |-- (467, 459), data: True |-- (844, 828), data: False |-- (844, 16), data: (844, 32) @ (32, 16) |-- (344, 328), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:05:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:05:41]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.430237809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.363648850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.204097500000001 Atomic positions (fractional): 1 B 0.62104310421652 0.25000000000000 0.09788982860508 10.811 2 B 0.37895689578348 0.75000000000000 0.90211017139492 10.811 3 B 0.87895689578348 0.75000000000000 0.59788982860508 10.811 4 B 0.12104310421652 0.25000000000000 0.40211017139492 10.811 5 B 0.51268753096722 0.25000000000000 0.79184305652879 10.811 6 B 0.48731246903278 0.75000000000000 0.20815694347121 10.811 7 B 0.98731246903278 0.75000000000000 0.29184305652879 10.811 8 B 0.01268753096722 0.25000000000000 0.70815694347121 10.811 9 Na 0.66662064341752 0.49575753497267 0.50848393031141 22.990 10 Na 0.33337935658248 0.99575753497267 0.49151606968859 22.990 11 Na 0.83337935658248 0.50424246502733 0.00848393031141 22.990 12 Na 0.16662064341752 0.00424246502733 0.99151606968859 22.990 13 Na 0.33337935658248 0.50424246502733 0.49151606968859 22.990 14 Na 0.66662064341752 0.00424246502733 0.50848393031141 22.990 15 Na 0.16662064341752 0.49575753497267 0.99151606968859 22.990 16 Na 0.83337935658248 0.99575753497267 0.00848393031141 22.990 17 S 0.99221091677112 0.25000000000000 0.92181648808838 32.065 18 S 0.00778908322888 0.75000000000000 0.07818351191162 32.065 19 S 0.50778908322888 0.75000000000000 0.42181648808838 32.065 20 S 0.49221091677112 0.25000000000000 0.57818351191162 32.065 21 S 0.72781336628975 0.25000000000000 0.24162912457390 32.065 22 S 0.27218663371025 0.75000000000000 0.75837087542610 32.065 23 S 0.77218663371025 0.75000000000000 0.74162912457390 32.065 24 S 0.22781336628975 0.25000000000000 0.25837087542610 32.065 25 S 0.64783724596605 0.25000000000000 0.87885072030189 32.065 26 S 0.35216275403395 0.75000000000000 0.12114927969811 32.065 27 S 0.85216275403395 0.75000000000000 0.37885072030189 32.065 28 S 0.14783724596605 0.25000000000000 0.62114927969811 32.065 29 S 0.40230606068260 0.25000000000000 0.93630357316377 32.065 30 S 0.59769393931740 0.75000000000000 0.06369642683623 32.065 31 S 0.09769393931740 0.75000000000000 0.43630357316377 32.065 32 S 0.90230606068260 0.25000000000000 0.56369642683623 32.065 33 S 0.48192571939282 0.25000000000000 0.15985426428754 32.065 34 S 0.51807428060718 0.75000000000000 0.84014573571246 32.065 35 S 0.01807428060718 0.75000000000000 0.65985426428754 32.065 36 S 0.98192571939282 0.25000000000000 0.34014573571246 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.430237809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.727297699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.408195000000003 Atomic positions (fractional): 1 B 0.62104310421652 0.12500000000000 0.04894491430254 10.811 > 1 2 B 0.62104310421652 0.62500000000000 0.04894491430254 10.811 > 1 3 B 0.62104310421652 0.12500000000000 0.54894491430254 10.811 > 1 4 B 0.62104310421652 0.62500000000000 0.54894491430254 10.811 > 1 5 B 0.37895689578348 0.37500000000000 0.45105508569746 10.811 > 5 6 B 0.37895689578348 0.87500000000000 0.45105508569746 10.811 > 5 7 B 0.37895689578348 0.37500000000000 0.95105508569746 10.811 > 5 8 B 0.37895689578348 0.87500000000000 0.95105508569746 10.811 > 5 9 B 0.87895689578348 0.37500000000000 0.29894491430254 10.811 > 9 10 B 0.87895689578348 0.87500000000000 0.29894491430254 10.811 > 9 11 B 0.87895689578348 0.37500000000000 0.79894491430254 10.811 > 9 12 B 0.87895689578348 0.87500000000000 0.79894491430254 10.811 > 9 13 B 0.12104310421652 0.12500000000000 0.20105508569746 10.811 > 13 14 B 0.12104310421652 0.62500000000000 0.20105508569746 10.811 > 13 15 B 0.12104310421652 0.12500000000000 0.70105508569746 10.811 > 13 16 B 0.12104310421652 0.62500000000000 0.70105508569746 10.811 > 13 17 B 0.51268753096722 0.12500000000000 0.39592152826439 10.811 > 17 18 B 0.51268753096722 0.62500000000000 0.39592152826439 10.811 > 17 19 B 0.51268753096722 0.12500000000000 0.89592152826439 10.811 > 17 20 B 0.51268753096722 0.62500000000000 0.89592152826439 10.811 > 17 21 B 0.48731246903278 0.37500000000000 0.10407847173561 10.811 > 21 22 B 0.48731246903278 0.87500000000000 0.10407847173561 10.811 > 21 23 B 0.48731246903278 0.37500000000000 0.60407847173561 10.811 > 21 24 B 0.48731246903278 0.87500000000000 0.60407847173561 10.811 > 21 25 B 0.98731246903278 0.37500000000000 0.14592152826439 10.811 > 25 26 B 0.98731246903278 0.87500000000000 0.14592152826439 10.811 > 25 27 B 0.98731246903278 0.37500000000000 0.64592152826439 10.811 > 25 28 B 0.98731246903278 0.87500000000000 0.64592152826439 10.811 > 25 29 B 0.01268753096722 0.12500000000000 0.35407847173561 10.811 > 29 30 B 0.01268753096722 0.62500000000000 0.35407847173561 10.811 > 29 31 B 0.01268753096722 0.12500000000000 0.85407847173561 10.811 > 29 32 B 0.01268753096722 0.62500000000000 0.85407847173561 10.811 > 29 33 Na 0.66662064341752 0.24787876748634 0.25424196515570 22.990 > 33 34 Na 0.66662064341752 0.74787876748634 0.25424196515570 22.990 > 33 35 Na 0.66662064341752 0.24787876748634 0.75424196515570 22.990 > 33 36 Na 0.66662064341752 0.74787876748634 0.75424196515570 22.990 > 33 37 Na 0.33337935658248 0.49787876748634 0.24575803484430 22.990 > 37 38 Na 0.33337935658248 0.99787876748634 0.24575803484430 22.990 > 37 39 Na 0.33337935658248 0.49787876748634 0.74575803484430 22.990 > 37 40 Na 0.33337935658248 0.99787876748634 0.74575803484430 22.990 > 37 41 Na 0.83337935658248 0.25212123251366 0.00424196515570 22.990 > 41 42 Na 0.83337935658248 0.75212123251366 0.00424196515570 22.990 > 41 43 Na 0.83337935658248 0.25212123251366 0.50424196515570 22.990 > 41 44 Na 0.83337935658248 0.75212123251366 0.50424196515570 22.990 > 41 45 Na 0.16662064341752 0.00212123251366 0.49575803484430 22.990 > 45 46 Na 0.16662064341752 0.50212123251366 0.49575803484430 22.990 > 45 47 Na 0.16662064341752 0.00212123251366 0.99575803484430 22.990 > 45 48 Na 0.16662064341752 0.50212123251366 0.99575803484430 22.990 > 45 49 Na 0.33337935658248 0.25212123251366 0.24575803484430 22.990 > 49 50 Na 0.33337935658248 0.75212123251366 0.24575803484430 22.990 > 49 51 Na 0.33337935658248 0.25212123251366 0.74575803484430 22.990 > 49 52 Na 0.33337935658248 0.75212123251366 0.74575803484430 22.990 > 49 53 Na 0.66662064341752 0.00212123251366 0.25424196515570 22.990 > 53 54 Na 0.66662064341752 0.50212123251366 0.25424196515570 22.990 > 53 55 Na 0.66662064341752 0.00212123251366 0.75424196515570 22.990 > 53 56 Na 0.66662064341752 0.50212123251366 0.75424196515570 22.990 > 53 57 Na 0.16662064341752 0.24787876748634 0.49575803484430 22.990 > 57 58 Na 0.16662064341752 0.74787876748634 0.49575803484430 22.990 > 57 59 Na 0.16662064341752 0.24787876748634 0.99575803484430 22.990 > 57 60 Na 0.16662064341752 0.74787876748634 0.99575803484430 22.990 > 57 61 Na 0.83337935658248 0.49787876748634 0.00424196515570 22.990 > 61 62 Na 0.83337935658248 0.99787876748634 0.00424196515570 22.990 > 61 63 Na 0.83337935658248 0.49787876748634 0.50424196515570 22.990 > 61 64 Na 0.83337935658248 0.99787876748634 0.50424196515570 22.990 > 61 65 S 0.99221091677112 0.12500000000000 0.46090824404419 32.065 > 65 66 S 0.99221091677112 0.62500000000000 0.46090824404419 32.065 > 65 67 S 0.99221091677112 0.12500000000000 0.96090824404419 32.065 > 65 68 S 0.99221091677112 0.62500000000000 0.96090824404419 32.065 > 65 69 S 0.00778908322888 0.37500000000000 0.03909175595581 32.065 > 69 70 S 0.00778908322888 0.87500000000000 0.03909175595581 32.065 > 69 71 S 0.00778908322888 0.37500000000000 0.53909175595581 32.065 > 69 72 S 0.00778908322888 0.87500000000000 0.53909175595581 32.065 > 69 73 S 0.50778908322888 0.37500000000000 0.21090824404419 32.065 > 73 74 S 0.50778908322888 0.87500000000000 0.21090824404419 32.065 > 73 75 S 0.50778908322888 0.37500000000000 0.71090824404419 32.065 > 73 76 S 0.50778908322888 0.87500000000000 0.71090824404419 32.065 > 73 77 S 0.49221091677112 0.12500000000000 0.28909175595581 32.065 > 77 78 S 0.49221091677112 0.62500000000000 0.28909175595581 32.065 > 77 79 S 0.49221091677112 0.12500000000000 0.78909175595581 32.065 > 77 80 S 0.49221091677112 0.62500000000000 0.78909175595581 32.065 > 77 81 S 0.72781336628975 0.12500000000000 0.12081456228695 32.065 > 81 82 S 0.72781336628975 0.62500000000000 0.12081456228695 32.065 > 81 83 S 0.72781336628975 0.12500000000000 0.62081456228695 32.065 > 81 84 S 0.72781336628975 0.62500000000000 0.62081456228695 32.065 > 81 85 S 0.27218663371025 0.37500000000000 0.37918543771305 32.065 > 85 86 S 0.27218663371025 0.87500000000000 0.37918543771305 32.065 > 85 87 S 0.27218663371025 0.37500000000000 0.87918543771305 32.065 > 85 88 S 0.27218663371025 0.87500000000000 0.87918543771305 32.065 > 85 89 S 0.77218663371025 0.37500000000000 0.37081456228695 32.065 > 89 90 S 0.77218663371025 0.87500000000000 0.37081456228695 32.065 > 89 91 S 0.77218663371025 0.37500000000000 0.87081456228695 32.065 > 89 92 S 0.77218663371025 0.87500000000000 0.87081456228695 32.065 > 89 93 S 0.22781336628975 0.12500000000000 0.12918543771305 32.065 > 93 94 S 0.22781336628975 0.62500000000000 0.12918543771305 32.065 > 93 95 S 0.22781336628975 0.12500000000000 0.62918543771305 32.065 > 93 96 S 0.22781336628975 0.62500000000000 0.62918543771305 32.065 > 93 97 S 0.64783724596605 0.12500000000000 0.43942536015095 32.065 > 97 98 S 0.64783724596605 0.62500000000000 0.43942536015095 32.065 > 97 99 S 0.64783724596605 0.12500000000000 0.93942536015095 32.065 > 97 100 S 0.64783724596605 0.62500000000000 0.93942536015095 32.065 > 97 101 S 0.35216275403395 0.37500000000000 0.06057463984905 32.065 > 101 102 S 0.35216275403395 0.87500000000000 0.06057463984905 32.065 > 101 103 S 0.35216275403395 0.37500000000000 0.56057463984905 32.065 > 101 104 S 0.35216275403395 0.87500000000000 0.56057463984905 32.065 > 101 105 S 0.85216275403395 0.37500000000000 0.18942536015095 32.065 > 105 106 S 0.85216275403395 0.87500000000000 0.18942536015095 32.065 > 105 107 S 0.85216275403395 0.37500000000000 0.68942536015095 32.065 > 105 108 S 0.85216275403395 0.87500000000000 0.68942536015095 32.065 > 105 109 S 0.14783724596605 0.12500000000000 0.31057463984905 32.065 > 109 110 S 0.14783724596605 0.62500000000000 0.31057463984905 32.065 > 109 111 S 0.14783724596605 0.12500000000000 0.81057463984905 32.065 > 109 112 S 0.14783724596605 0.62500000000000 0.81057463984905 32.065 > 109 113 S 0.40230606068260 0.12500000000000 0.46815178658189 32.065 > 113 114 S 0.40230606068260 0.62500000000000 0.46815178658189 32.065 > 113 115 S 0.40230606068260 0.12500000000000 0.96815178658189 32.065 > 113 116 S 0.40230606068260 0.62500000000000 0.96815178658189 32.065 > 113 117 S 0.59769393931740 0.37500000000000 0.03184821341811 32.065 > 117 118 S 0.59769393931740 0.87500000000000 0.03184821341811 32.065 > 117 119 S 0.59769393931740 0.37500000000000 0.53184821341811 32.065 > 117 120 S 0.59769393931740 0.87500000000000 0.53184821341811 32.065 > 117 121 S 0.09769393931740 0.37500000000000 0.21815178658189 32.065 > 121 122 S 0.09769393931740 0.87500000000000 0.21815178658189 32.065 > 121 123 S 0.09769393931740 0.37500000000000 0.71815178658189 32.065 > 121 124 S 0.09769393931740 0.87500000000000 0.71815178658189 32.065 > 121 125 S 0.90230606068260 0.12500000000000 0.28184821341811 32.065 > 125 126 S 0.90230606068260 0.62500000000000 0.28184821341811 32.065 > 125 127 S 0.90230606068260 0.12500000000000 0.78184821341811 32.065 > 125 128 S 0.90230606068260 0.62500000000000 0.78184821341811 32.065 > 125 129 S 0.48192571939282 0.12500000000000 0.07992713214377 32.065 > 129 130 S 0.48192571939282 0.62500000000000 0.07992713214377 32.065 > 129 131 S 0.48192571939282 0.12500000000000 0.57992713214377 32.065 > 129 132 S 0.48192571939282 0.62500000000000 0.57992713214377 32.065 > 129 133 S 0.51807428060718 0.37500000000000 0.42007286785623 32.065 > 133 134 S 0.51807428060718 0.87500000000000 0.42007286785623 32.065 > 133 135 S 0.51807428060718 0.37500000000000 0.92007286785623 32.065 > 133 136 S 0.51807428060718 0.87500000000000 0.92007286785623 32.065 > 133 137 S 0.01807428060718 0.37500000000000 0.32992713214377 32.065 > 137 138 S 0.01807428060718 0.87500000000000 0.32992713214377 32.065 > 137 139 S 0.01807428060718 0.37500000000000 0.82992713214377 32.065 > 137 140 S 0.01807428060718 0.87500000000000 0.82992713214377 32.065 > 137 141 S 0.98192571939282 0.12500000000000 0.17007286785623 32.065 > 141 142 S 0.98192571939282 0.62500000000000 0.17007286785623 32.065 > 141 143 S 0.98192571939282 0.12500000000000 0.67007286785623 32.065 > 141 144 S 0.98192571939282 0.62500000000000 0.67007286785623 32.065 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3579165 0.0000000 0.0000000 0.0000000 3.1516703 0.0000000 0.0000000 0.0000000 4.9983757 -------------------------- Born effective charges -------------------------- 1 B 1.8234924 0.0000000 0.6451356 0.0000000 0.1234576 0.0000000 0.6805810 0.0000000 1.7851149 2 B 1.8234924 0.0000000 0.6451356 0.0000000 0.1234576 0.0000000 0.6805810 0.0000000 1.7851149 3 B 1.8234924 0.0000000 -0.6451356 0.0000000 0.1234576 0.0000000 -0.6805810 0.0000000 1.7851149 4 B 1.8234924 0.0000000 -0.6451356 0.0000000 0.1234576 0.0000000 -0.6805810 0.0000000 1.7851149 5 B 1.1055215 0.0000000 0.3807823 0.0000000 0.1357577 0.0000000 0.2016358 0.0000000 2.5979203 6 B 1.1055215 0.0000000 0.3807823 0.0000000 0.1357577 0.0000000 0.2016358 0.0000000 2.5979203 7 B 1.1055215 0.0000000 -0.3807823 0.0000000 0.1357577 0.0000000 -0.2016358 0.0000000 2.5979203 8 B 1.1055215 0.0000000 -0.3807823 0.0000000 0.1357577 0.0000000 -0.2016358 0.0000000 2.5979203 9 Na 1.3303856 0.1383965 0.1168908 0.0530955 1.1504895 0.0577632 -0.0654747 -0.0838858 1.2477306 10 Na 1.3303856 -0.1383965 0.1168908 -0.0530955 1.1504895 -0.0577632 -0.0654747 0.0838858 1.2477306 11 Na 1.3303856 0.1383965 -0.1168908 0.0530955 1.1504895 -0.0577632 0.0654747 0.0838858 1.2477306 12 Na 1.3303856 -0.1383965 -0.1168908 -0.0530955 1.1504895 0.0577632 0.0654747 -0.0838858 1.2477306 13 Na 1.3303856 0.1383965 0.1168908 0.0530955 1.1504895 0.0577632 -0.0654747 -0.0838858 1.2477306 14 Na 1.3303856 -0.1383965 0.1168908 -0.0530955 1.1504895 -0.0577632 -0.0654747 0.0838858 1.2477306 15 Na 1.3303856 0.1383965 -0.1168908 0.0530955 1.1504895 -0.0577632 0.0654747 0.0838858 1.2477306 16 Na 1.3303856 -0.1383965 -0.1168908 -0.0530955 1.1504895 0.0577632 0.0654747 -0.0838858 1.2477306 17 S -1.0675732 0.0000000 0.3000289 0.0000000 -0.8956935 0.0000000 0.1328025 0.0000000 -2.6691457 18 S -1.0675732 0.0000000 0.3000289 0.0000000 -0.8956935 0.0000000 0.1328025 0.0000000 -2.6691457 19 S -1.0675732 0.0000000 -0.3000289 0.0000000 -0.8956935 0.0000000 -0.1328025 0.0000000 -2.6691457 20 S -1.0675732 0.0000000 -0.3000289 0.0000000 -0.8956935 0.0000000 -0.1328025 0.0000000 -2.6691457 21 S -1.9251525 0.0000000 -0.7309611 0.0000000 -0.9201989 0.0000000 -0.6507820 0.0000000 -1.8150082 22 S -1.9251525 0.0000000 -0.7309611 0.0000000 -0.9201989 0.0000000 -0.6507820 0.0000000 -1.8150082 23 S -1.9251525 0.0000000 0.7309611 0.0000000 -0.9201989 0.0000000 0.6507820 0.0000000 -1.8150082 24 S -1.9251525 0.0000000 0.7309611 0.0000000 -0.9201989 0.0000000 0.6507820 0.0000000 -1.8150082 25 S -1.0753113 0.0000000 -0.5048208 0.0000000 -0.2784299 0.0000000 -0.4639040 0.0000000 -1.6167745 26 S -1.0753113 0.0000000 -0.5048208 0.0000000 -0.2784299 0.0000000 -0.4639040 0.0000000 -1.6167745 27 S -1.0753113 0.0000000 0.5048208 0.0000000 -0.2784299 0.0000000 0.4639040 0.0000000 -1.6167745 28 S -1.0753113 0.0000000 0.5048208 0.0000000 -0.2784299 0.0000000 0.4639040 0.0000000 -1.6167745 29 S -0.8105270 0.0000000 -0.0282391 0.0000000 -0.2370041 0.0000000 0.6530727 0.0000000 -0.5992315 30 S -0.8105270 0.0000000 -0.0282391 0.0000000 -0.2370041 0.0000000 0.6530727 0.0000000 -0.5992315 31 S -0.8105270 0.0000000 0.0282391 0.0000000 -0.2370041 0.0000000 -0.6530727 0.0000000 -0.5992315 32 S -0.8105270 0.0000000 0.0282391 0.0000000 -0.2370041 0.0000000 -0.6530727 0.0000000 -0.5992315 33 S -0.7112210 0.0000000 0.4088975 0.0000000 -0.2288679 0.0000000 -0.1360185 0.0000000 -0.1783364 34 S -0.7112210 0.0000000 0.4088975 0.0000000 -0.2288679 0.0000000 -0.1360185 0.0000000 -0.1783364 35 S -0.7112210 0.0000000 -0.4088975 0.0000000 -0.2288679 0.0000000 0.1360185 0.0000000 -0.1783364 36 S -0.7112210 0.0000000 -0.4088975 0.0000000 -0.2288679 0.0000000 0.1360185 0.0000000 -0.1783364 ---------------------------------------------------------------------------- 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[ 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] Computing fc3[ 113, 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[ 129, 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: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:06:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:06:26]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.430237809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.363648850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.204097500000001 Atomic positions (fractional): 1 B 0.62104310421652 0.25000000000000 0.09788982860508 10.811 2 B 0.37895689578348 0.75000000000000 0.90211017139492 10.811 3 B 0.87895689578348 0.75000000000000 0.59788982860508 10.811 4 B 0.12104310421652 0.25000000000000 0.40211017139492 10.811 5 B 0.51268753096722 0.25000000000000 0.79184305652879 10.811 6 B 0.48731246903278 0.75000000000000 0.20815694347121 10.811 7 B 0.98731246903278 0.75000000000000 0.29184305652879 10.811 8 B 0.01268753096722 0.25000000000000 0.70815694347121 10.811 9 Na 0.66662064341752 0.49575753497267 0.50848393031141 22.990 10 Na 0.33337935658248 0.99575753497267 0.49151606968859 22.990 11 Na 0.83337935658248 0.50424246502733 0.00848393031141 22.990 12 Na 0.16662064341752 0.00424246502733 0.99151606968859 22.990 13 Na 0.33337935658248 0.50424246502733 0.49151606968859 22.990 14 Na 0.66662064341752 0.00424246502733 0.50848393031141 22.990 15 Na 0.16662064341752 0.49575753497267 0.99151606968859 22.990 16 Na 0.83337935658248 0.99575753497267 0.00848393031141 22.990 17 S 0.99221091677112 0.25000000000000 0.92181648808838 32.065 18 S 0.00778908322888 0.75000000000000 0.07818351191162 32.065 19 S 0.50778908322888 0.75000000000000 0.42181648808838 32.065 20 S 0.49221091677112 0.25000000000000 0.57818351191162 32.065 21 S 0.72781336628975 0.25000000000000 0.24162912457390 32.065 22 S 0.27218663371025 0.75000000000000 0.75837087542610 32.065 23 S 0.77218663371025 0.75000000000000 0.74162912457390 32.065 24 S 0.22781336628975 0.25000000000000 0.25837087542610 32.065 25 S 0.64783724596605 0.25000000000000 0.87885072030189 32.065 26 S 0.35216275403395 0.75000000000000 0.12114927969811 32.065 27 S 0.85216275403395 0.75000000000000 0.37885072030189 32.065 28 S 0.14783724596605 0.25000000000000 0.62114927969811 32.065 29 S 0.40230606068260 0.25000000000000 0.93630357316377 32.065 30 S 0.59769393931740 0.75000000000000 0.06369642683623 32.065 31 S 0.09769393931740 0.75000000000000 0.43630357316377 32.065 32 S 0.90230606068260 0.25000000000000 0.56369642683623 32.065 33 S 0.48192571939282 0.25000000000000 0.15985426428754 32.065 34 S 0.51807428060718 0.75000000000000 0.84014573571246 32.065 35 S 0.01807428060718 0.75000000000000 0.65985426428754 32.065 36 S 0.98192571939282 0.25000000000000 0.34014573571246 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.430237809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.727297699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.408195000000003 Atomic positions (fractional): 1 B 0.62104310421652 0.12500000000000 0.04894491430254 10.811 > 1 2 B 0.62104310421652 0.62500000000000 0.04894491430254 10.811 > 1 3 B 0.62104310421652 0.12500000000000 0.54894491430254 10.811 > 1 4 B 0.62104310421652 0.62500000000000 0.54894491430254 10.811 > 1 5 B 0.37895689578348 0.37500000000000 0.45105508569746 10.811 > 5 6 B 0.37895689578348 0.87500000000000 0.45105508569746 10.811 > 5 7 B 0.37895689578348 0.37500000000000 0.95105508569746 10.811 > 5 8 B 0.37895689578348 0.87500000000000 0.95105508569746 10.811 > 5 9 B 0.87895689578348 0.37500000000000 0.29894491430254 10.811 > 9 10 B 0.87895689578348 0.87500000000000 0.29894491430254 10.811 > 9 11 B 0.87895689578348 0.37500000000000 0.79894491430254 10.811 > 9 12 B 0.87895689578348 0.87500000000000 0.79894491430254 10.811 > 9 13 B 0.12104310421652 0.12500000000000 0.20105508569746 10.811 > 13 14 B 0.12104310421652 0.62500000000000 0.20105508569746 10.811 > 13 15 B 0.12104310421652 0.12500000000000 0.70105508569746 10.811 > 13 16 B 0.12104310421652 0.62500000000000 0.70105508569746 10.811 > 13 17 B 0.51268753096722 0.12500000000000 0.39592152826439 10.811 > 17 18 B 0.51268753096722 0.62500000000000 0.39592152826439 10.811 > 17 19 B 0.51268753096722 0.12500000000000 0.89592152826439 10.811 > 17 20 B 0.51268753096722 0.62500000000000 0.89592152826439 10.811 > 17 21 B 0.48731246903278 0.37500000000000 0.10407847173561 10.811 > 21 22 B 0.48731246903278 0.87500000000000 0.10407847173561 10.811 > 21 23 B 0.48731246903278 0.37500000000000 0.60407847173561 10.811 > 21 24 B 0.48731246903278 0.87500000000000 0.60407847173561 10.811 > 21 25 B 0.98731246903278 0.37500000000000 0.14592152826439 10.811 > 25 26 B 0.98731246903278 0.87500000000000 0.14592152826439 10.811 > 25 27 B 0.98731246903278 0.37500000000000 0.64592152826439 10.811 > 25 28 B 0.98731246903278 0.87500000000000 0.64592152826439 10.811 > 25 29 B 0.01268753096722 0.12500000000000 0.35407847173561 10.811 > 29 30 B 0.01268753096722 0.62500000000000 0.35407847173561 10.811 > 29 31 B 0.01268753096722 0.12500000000000 0.85407847173561 10.811 > 29 32 B 0.01268753096722 0.62500000000000 0.85407847173561 10.811 > 29 33 Na 0.66662064341752 0.24787876748634 0.25424196515570 22.990 > 33 34 Na 0.66662064341752 0.74787876748634 0.25424196515570 22.990 > 33 35 Na 0.66662064341752 0.24787876748634 0.75424196515570 22.990 > 33 36 Na 0.66662064341752 0.74787876748634 0.75424196515570 22.990 > 33 37 Na 0.33337935658248 0.49787876748634 0.24575803484430 22.990 > 37 38 Na 0.33337935658248 0.99787876748634 0.24575803484430 22.990 > 37 39 Na 0.33337935658248 0.49787876748634 0.74575803484430 22.990 > 37 40 Na 0.33337935658248 0.99787876748634 0.74575803484430 22.990 > 37 41 Na 0.83337935658248 0.25212123251366 0.00424196515570 22.990 > 41 42 Na 0.83337935658248 0.75212123251366 0.00424196515570 22.990 > 41 43 Na 0.83337935658248 0.25212123251366 0.50424196515570 22.990 > 41 44 Na 0.83337935658248 0.75212123251366 0.50424196515570 22.990 > 41 45 Na 0.16662064341752 0.00212123251366 0.49575803484430 22.990 > 45 46 Na 0.16662064341752 0.50212123251366 0.49575803484430 22.990 > 45 47 Na 0.16662064341752 0.00212123251366 0.99575803484430 22.990 > 45 48 Na 0.16662064341752 0.50212123251366 0.99575803484430 22.990 > 45 49 Na 0.33337935658248 0.25212123251366 0.24575803484430 22.990 > 49 50 Na 0.33337935658248 0.75212123251366 0.24575803484430 22.990 > 49 51 Na 0.33337935658248 0.25212123251366 0.74575803484430 22.990 > 49 52 Na 0.33337935658248 0.75212123251366 0.74575803484430 22.990 > 49 53 Na 0.66662064341752 0.00212123251366 0.25424196515570 22.990 > 53 54 Na 0.66662064341752 0.50212123251366 0.25424196515570 22.990 > 53 55 Na 0.66662064341752 0.00212123251366 0.75424196515570 22.990 > 53 56 Na 0.66662064341752 0.50212123251366 0.75424196515570 22.990 > 53 57 Na 0.16662064341752 0.24787876748634 0.49575803484430 22.990 > 57 58 Na 0.16662064341752 0.74787876748634 0.49575803484430 22.990 > 57 59 Na 0.16662064341752 0.24787876748634 0.99575803484430 22.990 > 57 60 Na 0.16662064341752 0.74787876748634 0.99575803484430 22.990 > 57 61 Na 0.83337935658248 0.49787876748634 0.00424196515570 22.990 > 61 62 Na 0.83337935658248 0.99787876748634 0.00424196515570 22.990 > 61 63 Na 0.83337935658248 0.49787876748634 0.50424196515570 22.990 > 61 64 Na 0.83337935658248 0.99787876748634 0.50424196515570 22.990 > 61 65 S 0.99221091677112 0.12500000000000 0.46090824404419 32.065 > 65 66 S 0.99221091677112 0.62500000000000 0.46090824404419 32.065 > 65 67 S 0.99221091677112 0.12500000000000 0.96090824404419 32.065 > 65 68 S 0.99221091677112 0.62500000000000 0.96090824404419 32.065 > 65 69 S 0.00778908322888 0.37500000000000 0.03909175595581 32.065 > 69 70 S 0.00778908322888 0.87500000000000 0.03909175595581 32.065 > 69 71 S 0.00778908322888 0.37500000000000 0.53909175595581 32.065 > 69 72 S 0.00778908322888 0.87500000000000 0.53909175595581 32.065 > 69 73 S 0.50778908322888 0.37500000000000 0.21090824404419 32.065 > 73 74 S 0.50778908322888 0.87500000000000 0.21090824404419 32.065 > 73 75 S 0.50778908322888 0.37500000000000 0.71090824404419 32.065 > 73 76 S 0.50778908322888 0.87500000000000 0.71090824404419 32.065 > 73 77 S 0.49221091677112 0.12500000000000 0.28909175595581 32.065 > 77 78 S 0.49221091677112 0.62500000000000 0.28909175595581 32.065 > 77 79 S 0.49221091677112 0.12500000000000 0.78909175595581 32.065 > 77 80 S 0.49221091677112 0.62500000000000 0.78909175595581 32.065 > 77 81 S 0.72781336628975 0.12500000000000 0.12081456228695 32.065 > 81 82 S 0.72781336628975 0.62500000000000 0.12081456228695 32.065 > 81 83 S 0.72781336628975 0.12500000000000 0.62081456228695 32.065 > 81 84 S 0.72781336628975 0.62500000000000 0.62081456228695 32.065 > 81 85 S 0.27218663371025 0.37500000000000 0.37918543771305 32.065 > 85 86 S 0.27218663371025 0.87500000000000 0.37918543771305 32.065 > 85 87 S 0.27218663371025 0.37500000000000 0.87918543771305 32.065 > 85 88 S 0.27218663371025 0.87500000000000 0.87918543771305 32.065 > 85 89 S 0.77218663371025 0.37500000000000 0.37081456228695 32.065 > 89 90 S 0.77218663371025 0.87500000000000 0.37081456228695 32.065 > 89 91 S 0.77218663371025 0.37500000000000 0.87081456228695 32.065 > 89 92 S 0.77218663371025 0.87500000000000 0.87081456228695 32.065 > 89 93 S 0.22781336628975 0.12500000000000 0.12918543771305 32.065 > 93 94 S 0.22781336628975 0.62500000000000 0.12918543771305 32.065 > 93 95 S 0.22781336628975 0.12500000000000 0.62918543771305 32.065 > 93 96 S 0.22781336628975 0.62500000000000 0.62918543771305 32.065 > 93 97 S 0.64783724596605 0.12500000000000 0.43942536015095 32.065 > 97 98 S 0.64783724596605 0.62500000000000 0.43942536015095 32.065 > 97 99 S 0.64783724596605 0.12500000000000 0.93942536015095 32.065 > 97 100 S 0.64783724596605 0.62500000000000 0.93942536015095 32.065 > 97 101 S 0.35216275403395 0.37500000000000 0.06057463984905 32.065 > 101 102 S 0.35216275403395 0.87500000000000 0.06057463984905 32.065 > 101 103 S 0.35216275403395 0.37500000000000 0.56057463984905 32.065 > 101 104 S 0.35216275403395 0.87500000000000 0.56057463984905 32.065 > 101 105 S 0.85216275403395 0.37500000000000 0.18942536015095 32.065 > 105 106 S 0.85216275403395 0.87500000000000 0.18942536015095 32.065 > 105 107 S 0.85216275403395 0.37500000000000 0.68942536015095 32.065 > 105 108 S 0.85216275403395 0.87500000000000 0.68942536015095 32.065 > 105 109 S 0.14783724596605 0.12500000000000 0.31057463984905 32.065 > 109 110 S 0.14783724596605 0.62500000000000 0.31057463984905 32.065 > 109 111 S 0.14783724596605 0.12500000000000 0.81057463984905 32.065 > 109 112 S 0.14783724596605 0.62500000000000 0.81057463984905 32.065 > 109 113 S 0.40230606068260 0.12500000000000 0.46815178658189 32.065 > 113 114 S 0.40230606068260 0.62500000000000 0.46815178658189 32.065 > 113 115 S 0.40230606068260 0.12500000000000 0.96815178658189 32.065 > 113 116 S 0.40230606068260 0.62500000000000 0.96815178658189 32.065 > 113 117 S 0.59769393931740 0.37500000000000 0.03184821341811 32.065 > 117 118 S 0.59769393931740 0.87500000000000 0.03184821341811 32.065 > 117 119 S 0.59769393931740 0.37500000000000 0.53184821341811 32.065 > 117 120 S 0.59769393931740 0.87500000000000 0.53184821341811 32.065 > 117 121 S 0.09769393931740 0.37500000000000 0.21815178658189 32.065 > 121 122 S 0.09769393931740 0.87500000000000 0.21815178658189 32.065 > 121 123 S 0.09769393931740 0.37500000000000 0.71815178658189 32.065 > 121 124 S 0.09769393931740 0.87500000000000 0.71815178658189 32.065 > 121 125 S 0.90230606068260 0.12500000000000 0.28184821341811 32.065 > 125 126 S 0.90230606068260 0.62500000000000 0.28184821341811 32.065 > 125 127 S 0.90230606068260 0.12500000000000 0.78184821341811 32.065 > 125 128 S 0.90230606068260 0.62500000000000 0.78184821341811 32.065 > 125 129 S 0.48192571939282 0.12500000000000 0.07992713214377 32.065 > 129 130 S 0.48192571939282 0.62500000000000 0.07992713214377 32.065 > 129 131 S 0.48192571939282 0.12500000000000 0.57992713214377 32.065 > 129 132 S 0.48192571939282 0.62500000000000 0.57992713214377 32.065 > 129 133 S 0.51807428060718 0.37500000000000 0.42007286785623 32.065 > 133 134 S 0.51807428060718 0.87500000000000 0.42007286785623 32.065 > 133 135 S 0.51807428060718 0.37500000000000 0.92007286785623 32.065 > 133 136 S 0.51807428060718 0.87500000000000 0.92007286785623 32.065 > 133 137 S 0.01807428060718 0.37500000000000 0.32992713214377 32.065 > 137 138 S 0.01807428060718 0.87500000000000 0.32992713214377 32.065 > 137 139 S 0.01807428060718 0.37500000000000 0.82992713214377 32.065 > 137 140 S 0.01807428060718 0.87500000000000 0.82992713214377 32.065 > 137 141 S 0.98192571939282 0.12500000000000 0.17007286785623 32.065 > 141 142 S 0.98192571939282 0.62500000000000 0.17007286785623 32.065 > 141 143 S 0.98192571939282 0.12500000000000 0.67007286785623 32.065 > 141 144 S 0.98192571939282 0.62500000000000 0.67007286785623 32.065 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3579165 0.0000000 0.0000000 0.0000000 3.1516703 0.0000000 0.0000000 0.0000000 4.9983757 -------------------------- Born effective charges -------------------------- 1 B 1.8234924 0.0000000 0.6451356 0.0000000 0.1234576 0.0000000 0.6805810 0.0000000 1.7851149 2 B 1.8234924 0.0000000 0.6451356 0.0000000 0.1234576 0.0000000 0.6805810 0.0000000 1.7851149 3 B 1.8234924 0.0000000 -0.6451356 0.0000000 0.1234576 0.0000000 -0.6805810 0.0000000 1.7851149 4 B 1.8234924 0.0000000 -0.6451356 0.0000000 0.1234576 0.0000000 -0.6805810 0.0000000 1.7851149 5 B 1.1055215 0.0000000 0.3807823 0.0000000 0.1357577 0.0000000 0.2016358 0.0000000 2.5979203 6 B 1.1055215 0.0000000 0.3807823 0.0000000 0.1357577 0.0000000 0.2016358 0.0000000 2.5979203 7 B 1.1055215 0.0000000 -0.3807823 0.0000000 0.1357577 0.0000000 -0.2016358 0.0000000 2.5979203 8 B 1.1055215 0.0000000 -0.3807823 0.0000000 0.1357577 0.0000000 -0.2016358 0.0000000 2.5979203 9 Na 1.3303856 0.1383965 0.1168908 0.0530955 1.1504895 0.0577632 -0.0654747 -0.0838858 1.2477306 10 Na 1.3303856 -0.1383965 0.1168908 -0.0530955 1.1504895 -0.0577632 -0.0654747 0.0838858 1.2477306 11 Na 1.3303856 0.1383965 -0.1168908 0.0530955 1.1504895 -0.0577632 0.0654747 0.0838858 1.2477306 12 Na 1.3303856 -0.1383965 -0.1168908 -0.0530955 1.1504895 0.0577632 0.0654747 -0.0838858 1.2477306 13 Na 1.3303856 0.1383965 0.1168908 0.0530955 1.1504895 0.0577632 -0.0654747 -0.0838858 1.2477306 14 Na 1.3303856 -0.1383965 0.1168908 -0.0530955 1.1504895 -0.0577632 -0.0654747 0.0838858 1.2477306 15 Na 1.3303856 0.1383965 -0.1168908 0.0530955 1.1504895 -0.0577632 0.0654747 0.0838858 1.2477306 16 Na 1.3303856 -0.1383965 -0.1168908 -0.0530955 1.1504895 0.0577632 0.0654747 -0.0838858 1.2477306 17 S -1.0675732 0.0000000 0.3000289 0.0000000 -0.8956935 0.0000000 0.1328025 0.0000000 -2.6691457 18 S -1.0675732 0.0000000 0.3000289 0.0000000 -0.8956935 0.0000000 0.1328025 0.0000000 -2.6691457 19 S -1.0675732 0.0000000 -0.3000289 0.0000000 -0.8956935 0.0000000 -0.1328025 0.0000000 -2.6691457 20 S -1.0675732 0.0000000 -0.3000289 0.0000000 -0.8956935 0.0000000 -0.1328025 0.0000000 -2.6691457 21 S -1.9251525 0.0000000 -0.7309611 0.0000000 -0.9201989 0.0000000 -0.6507820 0.0000000 -1.8150082 22 S -1.9251525 0.0000000 -0.7309611 0.0000000 -0.9201989 0.0000000 -0.6507820 0.0000000 -1.8150082 23 S -1.9251525 0.0000000 0.7309611 0.0000000 -0.9201989 0.0000000 0.6507820 0.0000000 -1.8150082 24 S -1.9251525 0.0000000 0.7309611 0.0000000 -0.9201989 0.0000000 0.6507820 0.0000000 -1.8150082 25 S -1.0753113 0.0000000 -0.5048208 0.0000000 -0.2784299 0.0000000 -0.4639040 0.0000000 -1.6167745 26 S -1.0753113 0.0000000 -0.5048208 0.0000000 -0.2784299 0.0000000 -0.4639040 0.0000000 -1.6167745 27 S -1.0753113 0.0000000 0.5048208 0.0000000 -0.2784299 0.0000000 0.4639040 0.0000000 -1.6167745 28 S -1.0753113 0.0000000 0.5048208 0.0000000 -0.2784299 0.0000000 0.4639040 0.0000000 -1.6167745 29 S -0.8105270 0.0000000 -0.0282391 0.0000000 -0.2370041 0.0000000 0.6530727 0.0000000 -0.5992315 30 S -0.8105270 0.0000000 -0.0282391 0.0000000 -0.2370041 0.0000000 0.6530727 0.0000000 -0.5992315 31 S -0.8105270 0.0000000 0.0282391 0.0000000 -0.2370041 0.0000000 -0.6530727 0.0000000 -0.5992315 32 S -0.8105270 0.0000000 0.0282391 0.0000000 -0.2370041 0.0000000 -0.6530727 0.0000000 -0.5992315 33 S -0.7112210 0.0000000 0.4088975 0.0000000 -0.2288679 0.0000000 -0.1360185 0.0000000 -0.1783364 34 S -0.7112210 0.0000000 0.4088975 0.0000000 -0.2288679 0.0000000 -0.1360185 0.0000000 -0.1783364 35 S -0.7112210 0.0000000 -0.4088975 0.0000000 -0.2288679 0.0000000 0.1360185 0.0000000 -0.1783364 36 S -0.7112210 0.0000000 -0.4088975 0.0000000 -0.2288679 0.0000000 0.1360185 0.0000000 -0.1783364 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) 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 7 6 ] 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: 303, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.038 ( 0.000 0.000 0.000) 0.000 1.168 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.625 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.834 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.216 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.365 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.858 ( 0.000 0.000 0.000) 0.000 4.874 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 5.024 ( 0.000 0.000 0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.117 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.650 ( 0.000 0.000 0.000) 0.000 5.864 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.142 ( 0.000 0.000 0.000) 0.000 6.181 ( 0.000 0.000 0.000) 0.000 7.154 ( 0.000 0.000 0.000) 0.000 7.160 ( 0.000 0.000 0.000) 0.000 7.175 ( 0.000 0.000 0.000) 0.000 7.196 ( 0.000 0.000 0.000) 0.000 8.647 ( 0.000 0.000 0.000) 0.000 8.661 ( 0.000 0.000 0.000) 0.000 8.701 ( 0.000 0.000 0.000) 0.000 8.754 ( 0.000 0.000 0.000) 0.000 9.114 ( 0.000 0.000 0.000) 0.000 9.147 ( 0.000 0.000 0.000) 0.000 9.172 ( 0.000 0.000 0.000) 0.000 9.225 ( 0.000 0.000 0.000) 0.000 11.150 ( 0.000 0.000 0.000) 0.000 11.213 ( 0.000 0.000 0.000) 0.000 11.252 ( 0.000 0.000 0.000) 0.000 11.276 ( 0.000 0.000 0.000) 0.000 11.353 ( 0.000 0.000 0.000) 0.000 11.467 ( 0.000 0.000 0.000) 0.000 11.516 ( 0.000 0.000 0.000) 0.000 11.625 ( 0.000 0.000 0.000) 0.000 12.784 ( 0.000 0.000 0.000) 0.000 12.796 ( 0.000 0.000 0.000) 0.000 12.844 ( 0.000 0.000 0.000) 0.000 12.850 ( 0.000 0.000 0.000) 0.000 13.801 ( 0.000 0.000 0.000) 0.000 13.823 ( 0.000 0.000 0.000) 0.000 13.852 ( 0.000 0.000 0.000) 0.000 13.882 ( 0.000 0.000 0.000) 0.000 14.452 ( 0.000 0.000 0.000) 0.000 14.501 ( 0.000 0.000 0.000) 0.000 14.504 ( 0.000 0.000 0.000) 0.000 14.552 ( 0.000 0.000 0.000) 0.000 24.502 ( 0.000 0.000 0.000) 0.000 24.506 ( 0.000 0.000 0.000) 0.000 24.585 ( 0.000 0.000 0.000) 0.000 24.600 ( 0.000 0.000 0.000) 0.000 26.707 ( 0.000 0.000 0.000) 0.000 26.833 ( 0.000 0.000 0.000) 0.000 26.983 ( 0.000 0.000 0.000) 0.000 27.017 ( 0.000 0.000 0.000) 0.000 27.260 ( 0.000 0.000 0.000) 0.000 27.513 ( 0.000 0.000 0.000) 0.000 27.654 ( 0.000 0.000 0.000) 0.000 27.945 ( 0.000 0.000 0.000) 0.000 28.401 ( 0.000 0.000 0.000) 0.000 28.450 ( 0.000 0.000 0.000) 0.000 28.769 ( 0.000 0.000 0.000) 0.000 29.161 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.218 ( 11.971 0.000 0.000) 11.971 0.541 ( 26.065 0.000 0.000) 26.065 0.795 ( -15.312 0.000 0.000) 15.312 0.835 ( 39.142 0.000 0.000) 39.142 1.320 ( 5.737 0.000 0.000) 5.737 1.390 ( -7.319 0.000 0.000) 7.319 1.419 ( 5.845 0.000 0.000) 5.845 1.488 ( -4.036 0.000 0.000) 4.036 1.489 ( 7.025 0.000 0.000) 7.025 1.616 ( 4.416 0.000 0.000) 4.416 1.628 ( -2.895 0.000 0.000) 2.895 1.786 ( 4.433 0.000 0.000) 4.433 1.886 ( 4.210 0.000 0.000) 4.210 1.981 ( -13.298 0.000 0.000) 13.298 1.983 ( -3.245 0.000 0.000) 3.245 2.073 ( 1.489 0.000 0.000) 1.489 2.152 ( -3.924 0.000 0.000) 3.924 2.401 ( -10.683 0.000 0.000) 10.683 2.430 ( 1.178 0.000 0.000) 1.178 2.439 ( 4.248 0.000 0.000) 4.248 2.576 ( -2.301 0.000 0.000) 2.301 2.589 ( 0.087 0.000 0.000) 0.087 2.643 ( 0.974 0.000 0.000) 0.974 2.655 ( 2.961 0.000 0.000) 2.961 2.685 ( 3.135 0.000 0.000) 3.135 2.710 ( -1.613 0.000 0.000) 1.613 2.873 ( 2.952 0.000 0.000) 2.952 3.007 ( -6.046 0.000 0.000) 6.046 3.062 ( -3.601 0.000 0.000) 3.601 3.094 ( 7.166 0.000 0.000) 7.166 3.146 ( -4.231 0.000 0.000) 4.231 3.158 ( 1.820 0.000 0.000) 1.820 3.260 ( -0.902 0.000 0.000) 0.902 3.371 ( -0.196 0.000 0.000) 0.196 3.418 ( -1.868 0.000 0.000) 1.868 3.424 ( -5.326 0.000 0.000) 5.326 3.674 ( -0.842 0.000 0.000) 0.842 3.678 ( -2.356 0.000 0.000) 2.356 3.764 ( -0.989 0.000 0.000) 0.989 3.770 ( -1.186 0.000 0.000) 1.186 3.931 ( 6.646 0.000 0.000) 6.646 4.154 ( -0.510 0.000 0.000) 0.510 4.188 ( -5.688 0.000 0.000) 5.688 4.197 ( -1.561 0.000 0.000) 1.561 4.375 ( 10.497 0.000 0.000) 10.497 4.418 ( 3.214 0.000 0.000) 3.214 4.485 ( -0.247 0.000 0.000) 0.247 4.811 ( -7.584 0.000 0.000) 7.584 4.847 ( -2.897 0.000 0.000) 2.897 4.859 ( -1.268 0.000 0.000) 1.268 5.051 ( 0.978 0.000 0.000) 0.978 5.106 ( -1.118 0.000 0.000) 1.118 5.243 ( 13.309 0.000 0.000) 13.309 5.385 ( 2.271 0.000 0.000) 2.271 5.491 ( -1.904 0.000 0.000) 1.904 5.735 ( -8.423 0.000 0.000) 8.423 5.897 ( 1.517 0.000 0.000) 1.517 5.978 ( -2.701 0.000 0.000) 2.701 6.248 ( 5.271 0.000 0.000) 5.271 6.428 ( -2.510 0.000 0.000) 2.510 7.150 ( -0.027 0.000 0.000) 0.027 7.168 ( -0.626 0.000 0.000) 0.626 7.178 ( 1.338 0.000 0.000) 1.338 7.237 ( -1.085 0.000 0.000) 1.085 8.645 ( -0.101 0.000 0.000) 0.101 8.656 ( -0.413 0.000 0.000) 0.413 8.713 ( 0.954 0.000 0.000) 0.954 8.748 ( -0.565 0.000 0.000) 0.565 9.124 ( 0.884 0.000 0.000) 0.884 9.165 ( -0.668 0.000 0.000) 0.668 9.170 ( 1.025 0.000 0.000) 1.025 9.216 ( -0.832 0.000 0.000) 0.832 11.157 ( 0.735 0.000 0.000) 0.735 11.200 ( -1.063 0.000 0.000) 1.063 11.255 ( 0.261 0.000 0.000) 0.261 11.272 ( -0.392 0.000 0.000) 0.392 11.379 ( 2.403 0.000 0.000) 2.403 11.492 ( 2.301 0.000 0.000) 2.301 11.494 ( -2.128 0.000 0.000) 2.128 11.603 ( -2.105 0.000 0.000) 2.105 12.792 ( 0.777 0.000 0.000) 0.777 12.806 ( 0.838 0.000 0.000) 0.838 12.834 ( -0.881 0.000 0.000) 0.881 12.844 ( -0.643 0.000 0.000) 0.643 13.809 ( 0.698 0.000 0.000) 0.698 13.833 ( 0.904 0.000 0.000) 0.904 13.844 ( -0.683 0.000 0.000) 0.683 13.874 ( -0.720 0.000 0.000) 0.720 14.460 ( 0.816 0.000 0.000) 0.816 14.504 ( -0.901 0.000 0.000) 0.901 14.511 ( 0.635 0.000 0.000) 0.635 14.545 ( -0.690 0.000 0.000) 0.690 24.503 ( 0.111 0.000 0.000) 0.111 24.506 ( -0.011 0.000 0.000) 0.011 24.594 ( 0.834 0.000 0.000) 0.834 24.639 ( -0.928 0.000 0.000) 0.928 26.726 ( 1.813 0.000 0.000) 1.813 26.816 ( -1.676 0.000 0.000) 1.676 26.987 ( 0.474 0.000 0.000) 0.474 27.023 ( -1.000 0.000 0.000) 1.000 27.560 ( 3.984 0.000 0.000) 3.984 27.650 ( -0.405 0.000 0.000) 0.405 27.711 ( 1.201 0.000 0.000) 1.201 27.888 ( -5.140 0.000 0.000) 5.140 28.426 ( 2.187 0.000 0.000) 2.187 28.547 ( -3.578 0.000 0.000) 3.578 28.853 ( 6.689 0.000 0.000) 6.689 29.115 ( -4.380 0.000 0.000) 4.380 ======================= Grid point 2 (3/48) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -14.716 0.000 0.000) 14.716 0.488 ( 14.716 0.000 0.000) 14.716 1.031 ( -22.096 0.000 0.000) 22.096 1.031 ( 22.096 0.000 0.000) 22.096 1.404 ( -3.967 0.000 0.000) 3.967 1.404 ( 3.967 0.000 0.000) 3.967 1.522 ( -23.810 0.000 0.000) 23.810 1.522 ( 23.810 0.000 0.000) 23.810 1.547 ( -5.382 0.000 0.000) 5.382 1.547 ( 5.382 0.000 0.000) 5.382 1.670 ( -0.758 0.000 0.000) 0.758 1.670 ( 0.758 0.000 0.000) 0.758 1.887 ( -5.410 0.000 0.000) 5.410 1.887 ( 5.410 0.000 0.000) 5.410 2.105 ( -1.580 0.000 0.000) 1.580 2.105 ( 1.580 0.000 0.000) 1.580 2.113 ( -16.882 0.000 0.000) 16.882 2.113 ( 16.882 0.000 0.000) 16.882 2.460 ( -1.459 0.000 0.000) 1.459 2.460 ( 1.459 0.000 0.000) 1.459 2.575 ( -1.433 0.000 0.000) 1.433 2.575 ( 1.433 0.000 0.000) 1.433 2.671 ( -1.897 0.000 0.000) 1.897 2.671 ( 1.897 0.000 0.000) 1.897 2.704 ( -1.091 0.000 0.000) 1.091 2.704 ( 1.091 0.000 0.000) 1.091 2.941 ( -1.928 0.000 0.000) 1.928 2.941 ( 1.928 0.000 0.000) 1.928 3.038 ( -3.780 0.000 0.000) 3.780 3.038 ( 3.780 0.000 0.000) 3.780 3.195 ( -0.531 0.000 0.000) 0.531 3.195 ( 0.531 0.000 0.000) 0.531 3.289 ( -6.533 0.000 0.000) 6.533 3.289 ( 6.533 0.000 0.000) 6.533 3.380 ( -1.389 0.000 0.000) 1.389 3.380 ( 1.389 0.000 0.000) 1.389 3.661 ( -0.200 0.000 0.000) 0.200 3.661 ( 0.200 0.000 0.000) 0.200 3.752 ( -0.213 0.000 0.000) 0.213 3.752 ( 0.213 0.000 0.000) 0.213 4.064 ( -6.466 0.000 0.000) 6.466 4.064 ( 6.466 0.000 0.000) 6.466 4.166 ( -1.301 0.000 0.000) 1.301 4.166 ( 1.301 0.000 0.000) 1.301 4.468 ( -1.621 0.000 0.000) 1.621 4.468 ( 1.621 0.000 0.000) 1.621 4.605 ( -11.583 0.000 0.000) 11.583 4.605 ( 11.583 0.000 0.000) 11.583 4.836 ( -0.717 0.000 0.000) 0.717 4.836 ( 0.717 0.000 0.000) 0.717 5.077 ( -1.511 0.000 0.000) 1.511 5.077 ( 1.511 0.000 0.000) 1.511 5.440 ( -2.918 0.000 0.000) 2.918 5.440 ( 2.918 0.000 0.000) 2.918 5.515 ( -12.937 0.000 0.000) 12.937 5.515 ( 12.937 0.000 0.000) 12.937 5.930 ( -1.923 0.000 0.000) 1.923 5.930 ( 1.923 0.000 0.000) 1.923 6.354 ( -4.733 0.000 0.000) 4.733 6.354 ( 4.733 0.000 0.000) 4.733 7.155 ( -0.538 0.000 0.000) 0.538 7.155 ( 0.538 0.000 0.000) 0.538 7.209 ( -1.618 0.000 0.000) 1.618 7.209 ( 1.618 0.000 0.000) 1.618 8.648 ( -0.348 0.000 0.000) 0.348 8.648 ( 0.348 0.000 0.000) 0.348 8.733 ( -0.935 0.000 0.000) 0.935 8.733 ( 0.935 0.000 0.000) 0.935 9.146 ( -1.167 0.000 0.000) 1.167 9.146 ( 1.167 0.000 0.000) 1.167 9.194 ( -1.264 0.000 0.000) 1.264 9.194 ( 1.264 0.000 0.000) 1.264 11.177 ( -1.158 0.000 0.000) 1.158 11.177 ( 1.158 0.000 0.000) 1.158 11.263 ( -0.470 0.000 0.000) 0.470 11.263 ( 0.470 0.000 0.000) 0.470 11.438 ( -3.156 0.000 0.000) 3.156 11.438 ( 3.156 0.000 0.000) 3.156 11.548 ( -3.057 0.000 0.000) 3.057 11.548 ( 3.057 0.000 0.000) 3.057 12.813 ( -1.163 0.000 0.000) 1.163 12.813 ( 1.163 0.000 0.000) 1.163 12.826 ( -1.050 0.000 0.000) 1.050 12.826 ( 1.050 0.000 0.000) 1.050 13.827 ( -0.985 0.000 0.000) 0.985 13.827 ( 0.985 0.000 0.000) 0.985 13.855 ( -1.142 0.000 0.000) 1.142 13.855 ( 1.142 0.000 0.000) 1.142 14.482 ( -1.213 0.000 0.000) 1.213 14.482 ( 1.213 0.000 0.000) 1.213 14.528 ( -0.940 0.000 0.000) 0.940 14.528 ( 0.940 0.000 0.000) 0.940 24.505 ( -0.091 0.000 0.000) 0.091 24.505 ( 0.091 0.000 0.000) 0.091 24.616 ( -1.241 0.000 0.000) 1.241 24.616 ( 1.241 0.000 0.000) 1.241 26.772 ( -2.492 0.000 0.000) 2.492 26.772 ( 2.492 0.000 0.000) 2.492 27.002 ( -0.947 0.000 0.000) 0.947 27.002 ( 0.947 0.000 0.000) 0.947 27.630 ( -2.070 0.000 0.000) 2.070 27.630 ( 2.070 0.000 0.000) 2.070 27.773 ( -5.181 0.000 0.000) 5.181 27.773 ( 5.181 0.000 0.000) 5.181 28.479 ( -3.026 0.000 0.000) 3.026 28.479 ( 3.026 0.000 0.000) 3.026 28.997 ( -6.990 0.000 0.000) 6.990 28.997 ( 6.990 0.000 0.000) 6.990 ======================= Grid point 5 (4/48) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 0.000 12.807 0.000) 12.807 0.263 ( 0.000 13.413 0.000) 13.413 0.644 ( 0.000 30.420 0.000) 30.420 1.117 ( 0.000 5.288 0.000) 5.288 1.199 ( 0.000 3.193 0.000) 3.193 1.319 ( 0.000 0.363 0.000) 0.363 1.372 ( 0.000 1.464 0.000) 1.464 1.506 ( 0.000 9.749 0.000) 9.749 1.667 ( 0.000 5.195 0.000) 5.195 1.710 ( 0.000 -0.826 0.000) 0.826 1.713 ( 0.000 4.296 0.000) 4.296 1.766 ( 0.000 -0.694 0.000) 0.694 1.789 ( 0.000 3.710 0.000) 3.710 1.952 ( 0.000 -2.772 0.000) 2.772 2.047 ( 0.000 -0.971 0.000) 0.971 2.181 ( 0.000 2.643 0.000) 2.643 2.244 ( 0.000 2.916 0.000) 2.916 2.257 ( 0.000 -9.233 0.000) 9.233 2.437 ( 0.000 1.804 0.000) 1.804 2.549 ( 0.000 -3.771 0.000) 3.771 2.568 ( 0.000 0.414 0.000) 0.414 2.607 ( 0.000 0.997 0.000) 0.997 2.640 ( 0.000 1.663 0.000) 1.663 2.656 ( 0.000 3.400 0.000) 3.400 2.673 ( 0.000 1.046 0.000) 1.046 2.674 ( 0.000 -4.902 0.000) 4.902 2.864 ( 0.000 -0.726 0.000) 0.726 2.869 ( 0.000 2.209 0.000) 2.209 2.957 ( 0.000 -4.494 0.000) 4.494 3.112 ( 0.000 0.201 0.000) 0.201 3.136 ( 0.000 -0.787 0.000) 0.787 3.173 ( 0.000 0.010 0.000) 0.010 3.293 ( 0.000 2.277 0.000) 2.277 3.400 ( 0.000 1.849 0.000) 1.849 3.423 ( 0.000 -1.068 0.000) 1.068 3.474 ( 0.000 -0.462 0.000) 0.462 3.735 ( 0.000 4.940 0.000) 4.940 3.768 ( 0.000 0.070 0.000) 0.070 3.812 ( 0.000 -0.148 0.000) 0.148 3.812 ( 0.000 -0.569 0.000) 0.569 3.819 ( 0.000 3.609 0.000) 3.609 3.969 ( 0.000 7.654 0.000) 7.654 4.174 ( 0.000 -2.259 0.000) 2.259 4.216 ( 0.000 0.173 0.000) 0.173 4.315 ( 0.000 4.723 0.000) 4.723 4.353 ( 0.000 -1.340 0.000) 1.340 4.554 ( 0.000 1.553 0.000) 1.553 4.786 ( 0.000 -6.620 0.000) 6.620 4.840 ( 0.000 -3.469 0.000) 3.469 4.881 ( 0.000 -9.621 0.000) 9.621 4.990 ( 0.000 -3.217 0.000) 3.217 5.175 ( 0.000 4.695 0.000) 4.695 5.356 ( 0.000 -11.574 0.000) 11.574 5.387 ( 0.000 1.880 0.000) 1.880 5.735 ( 0.000 4.643 0.000) 4.643 5.851 ( 0.000 -0.993 0.000) 0.993 5.996 ( 0.000 2.931 0.000) 2.931 5.997 ( 0.000 -1.749 0.000) 1.749 6.152 ( 0.000 0.932 0.000) 0.932 6.163 ( 0.000 -1.764 0.000) 1.764 7.148 ( 0.000 -0.540 0.000) 0.540 7.154 ( 0.000 -0.618 0.000) 0.618 7.173 ( 0.000 -0.162 0.000) 0.162 7.193 ( 0.000 -0.318 0.000) 0.318 8.649 ( 0.000 0.219 0.000) 0.219 8.663 ( 0.000 0.249 0.000) 0.249 8.698 ( 0.000 -0.318 0.000) 0.318 8.747 ( 0.000 -0.709 0.000) 0.709 9.116 ( 0.000 0.142 0.000) 0.142 9.145 ( 0.000 -0.190 0.000) 0.190 9.173 ( 0.000 0.108 0.000) 0.108 9.221 ( 0.000 -0.371 0.000) 0.371 11.163 ( 0.000 1.281 0.000) 1.281 11.224 ( 0.000 1.103 0.000) 1.103 11.271 ( 0.000 0.075 0.000) 0.075 11.284 ( 0.000 0.738 0.000) 0.738 11.365 ( 0.000 1.244 0.000) 1.244 11.470 ( 0.000 0.315 0.000) 0.315 11.571 ( 0.000 0.694 0.000) 0.694 11.626 ( 0.000 0.104 0.000) 0.104 12.783 ( 0.000 -0.097 0.000) 0.097 12.795 ( 0.000 -0.165 0.000) 0.165 12.843 ( 0.000 -0.115 0.000) 0.115 12.848 ( 0.000 -0.174 0.000) 0.174 13.802 ( 0.000 0.016 0.000) 0.016 13.821 ( 0.000 -0.203 0.000) 0.203 13.852 ( 0.000 0.024 0.000) 0.024 13.879 ( 0.000 -0.284 0.000) 0.284 14.453 ( 0.000 0.173 0.000) 0.173 14.501 ( 0.000 -0.360 0.000) 0.360 14.503 ( 0.000 0.234 0.000) 0.234 14.550 ( 0.000 -0.287 0.000) 0.287 24.504 ( 0.000 0.230 0.000) 0.230 24.510 ( 0.000 0.388 0.000) 0.388 24.579 ( 0.000 -0.616 0.000) 0.616 24.595 ( 0.000 -0.551 0.000) 0.551 26.724 ( 0.000 1.722 0.000) 1.722 26.844 ( 0.000 1.137 0.000) 1.137 26.988 ( 0.000 0.489 0.000) 0.489 27.005 ( 0.000 -1.288 0.000) 1.288 27.276 ( 0.000 1.561 0.000) 1.561 27.505 ( 0.000 -0.887 0.000) 0.887 27.637 ( 0.000 -1.553 0.000) 1.553 27.907 ( 0.000 -3.787 0.000) 3.787 28.431 ( 0.000 3.063 0.000) 3.063 28.455 ( 0.000 0.608 0.000) 0.608 28.743 ( 0.000 -2.570 0.000) 2.570 29.118 ( 0.000 -4.364 0.000) 4.364 ======================= Grid point 6 (5/48) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 22.369 5.151 0.000) 22.955 0.614 ( 7.222 21.840 0.000) 23.003 0.897 ( 31.783 8.818 0.000) 32.983 0.938 ( -9.544 11.786 0.000) 15.165 1.365 ( 7.512 3.666 0.000) 8.359 1.408 ( -5.810 2.294 0.000) 6.246 1.429 ( 6.287 -0.300 0.000) 6.294 1.537 ( 3.011 7.093 0.000) 7.705 1.577 ( 0.157 1.988 0.000) 1.994 1.587 ( -2.754 3.586 0.000) 4.521 1.683 ( -2.044 4.568 0.000) 5.004 1.816 ( 4.638 1.437 0.000) 4.856 1.857 ( 3.068 -1.022 0.000) 3.233 1.884 ( -7.922 -3.176 0.000) 8.535 2.065 ( 1.628 -0.873 0.000) 1.848 2.097 ( -6.173 2.778 0.000) 6.769 2.144 ( -6.376 1.065 0.000) 6.464 2.325 ( -2.128 -6.393 0.000) 6.738 2.441 ( -3.323 -0.034 0.000) 3.323 2.452 ( 1.436 2.006 0.000) 2.467 2.548 ( -0.515 -3.889 0.000) 3.923 2.605 ( -3.351 3.012 0.000) 4.506 2.645 ( 0.399 0.147 0.000) 0.425 2.680 ( -0.371 -0.416 0.000) 0.557 2.695 ( 2.502 -0.185 0.000) 2.508 2.720 ( 3.892 2.589 0.000) 4.675 2.868 ( 2.195 0.325 0.000) 2.219 2.958 ( 2.204 -6.014 0.000) 6.405 2.983 ( -1.925 -2.689 0.000) 3.307 3.069 ( 1.254 -1.153 0.000) 1.704 3.128 ( -3.481 -1.370 0.000) 3.741 3.156 ( 1.747 -0.891 0.000) 1.962 3.296 ( -0.415 3.142 0.000) 3.169 3.386 ( -3.875 -1.182 0.000) 4.051 3.395 ( -0.441 1.492 0.000) 1.556 3.439 ( -2.573 0.043 0.000) 2.574 3.706 ( -1.471 2.360 0.000) 2.781 3.723 ( -1.059 4.694 0.000) 4.812 3.801 ( 0.282 3.072 0.000) 3.084 3.806 ( -0.973 3.762 0.000) 3.886 3.985 ( 4.685 3.860 0.000) 6.071 4.053 ( 6.475 -4.741 0.000) 8.025 4.189 ( -2.443 0.004 0.000) 2.443 4.220 ( -5.581 2.218 0.000) 6.005 4.279 ( 8.881 -4.987 0.000) 10.185 4.418 ( 2.682 -0.204 0.000) 2.690 4.575 ( 1.917 3.626 0.000) 4.101 4.762 ( -4.184 -4.426 0.000) 6.090 4.793 ( -2.969 -5.360 0.000) 6.128 4.824 ( -1.440 -3.511 0.000) 3.794 5.090 ( 4.494 -5.668 0.000) 7.233 5.201 ( 3.660 2.239 0.000) 4.290 5.261 ( -9.344 3.085 0.000) 9.840 5.415 ( -8.289 3.763 0.000) 9.103 5.451 ( 6.432 3.952 0.000) 7.550 5.823 ( -7.822 6.208 0.000) 9.986 5.889 ( 1.077 -0.862 0.000) 1.379 5.963 ( -2.423 -1.240 0.000) 2.722 6.219 ( 4.420 -2.866 0.000) 5.268 6.335 ( 1.985 -7.038 0.000) 7.313 7.146 ( 0.059 -0.363 0.000) 0.367 7.166 ( -0.634 -0.201 0.000) 0.665 7.168 ( 1.119 -0.897 0.000) 1.434 7.209 ( 0.027 -1.836 0.000) 1.836 8.648 ( -0.071 0.248 0.000) 0.258 8.659 ( -0.409 0.254 0.000) 0.481 8.707 ( 0.866 -0.506 0.000) 1.003 8.741 ( -0.556 -0.698 0.000) 0.892 9.124 ( 0.845 0.079 0.000) 0.849 9.163 ( 1.276 -0.481 0.000) 1.363 9.166 ( -0.699 0.076 0.000) 0.703 9.212 ( -0.832 -0.367 0.000) 0.910 11.170 ( 0.718 1.261 0.000) 1.452 11.212 ( -1.028 1.156 0.000) 1.547 11.264 ( -0.111 0.573 0.000) 0.584 11.279 ( -0.474 0.616 0.000) 0.777 11.392 ( 2.462 1.306 0.000) 2.787 11.495 ( 2.263 0.273 0.000) 2.280 11.519 ( -3.184 1.899 0.000) 3.707 11.605 ( -2.078 0.134 0.000) 2.083 12.791 ( 0.751 -0.120 0.000) 0.760 12.803 ( 0.801 -0.205 0.000) 0.827 12.831 ( -0.878 -0.211 0.000) 0.903 12.841 ( -0.690 -0.208 0.000) 0.721 13.809 ( 0.704 0.024 0.000) 0.704 13.831 ( 0.888 -0.221 0.000) 0.915 13.845 ( -0.679 0.029 0.000) 0.680 13.872 ( -0.709 -0.279 0.000) 0.762 14.462 ( 0.801 0.160 0.000) 0.817 14.502 ( -0.582 -0.070 0.000) 0.586 14.508 ( 0.645 -0.349 0.000) 0.733 14.542 ( -0.702 -0.303 0.000) 0.764 24.506 ( 0.136 0.256 0.000) 0.290 24.510 ( -0.030 0.370 0.000) 0.371 24.587 ( 0.749 -0.692 0.000) 1.019 24.617 ( 0.202 -1.648 0.000) 1.661 26.742 ( 1.752 1.660 0.000) 2.413 26.828 ( -1.568 1.254 0.000) 2.008 26.991 ( 0.268 0.280 0.000) 0.387 27.011 ( -0.413 -1.207 0.000) 1.276 27.524 ( 5.828 -5.235 0.000) 7.834 27.584 ( 9.448 -5.433 0.000) 10.899 27.629 ( -0.799 -1.899 0.000) 2.061 27.855 ( -4.724 -3.244 0.000) 5.731 28.445 ( 1.301 2.158 0.000) 2.520 28.493 ( 0.545 -2.253 0.000) 2.318 28.812 ( 6.441 -3.434 0.000) 7.300 29.073 ( -4.312 -4.265 0.000) 6.065 ======================= Grid point 7 (6/48) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( -6.796 18.804 0.000) 19.995 0.737 ( 6.796 18.804 0.000) 19.995 1.067 ( -20.570 4.092 0.000) 20.973 1.067 ( 20.570 4.092 0.000) 20.973 1.435 ( -5.637 1.519 0.000) 5.838 1.435 ( 5.637 1.519 0.000) 5.838 1.537 ( -4.920 4.727 0.000) 6.823 1.537 ( 4.920 4.727 0.000) 6.823 1.617 ( -2.048 3.575 0.000) 4.120 1.617 ( 2.048 3.575 0.000) 4.120 1.636 ( -1.912 -0.740 0.000) 2.050 1.636 ( 1.912 -0.740 0.000) 2.050 1.935 ( -6.988 4.167 0.000) 8.137 1.935 ( 6.988 4.167 0.000) 8.137 2.047 ( -10.500 -4.531 0.000) 11.436 2.047 ( 10.500 -4.531 0.000) 11.436 2.122 ( -7.638 -0.242 0.000) 7.642 2.122 ( 7.638 -0.242 0.000) 7.642 2.473 ( -1.158 -0.601 0.000) 1.304 2.473 ( 1.158 -0.601 0.000) 1.304 2.539 ( -1.585 -0.912 0.000) 1.829 2.539 ( 1.585 -0.912 0.000) 1.829 2.659 ( -1.087 -1.070 0.000) 1.525 2.659 ( 1.087 -1.070 0.000) 1.525 2.747 ( -1.253 2.815 0.000) 3.082 2.747 ( 1.253 2.815 0.000) 3.082 2.930 ( -2.593 -0.441 0.000) 2.630 2.930 ( 2.593 -0.441 0.000) 2.630 3.001 ( -4.340 -3.013 0.000) 5.283 3.001 ( 4.340 -3.013 0.000) 5.283 3.173 ( -1.959 -2.866 0.000) 3.472 3.173 ( 1.959 -2.866 0.000) 3.472 3.298 ( -2.602 2.173 0.000) 3.390 3.298 ( 2.602 2.173 0.000) 3.390 3.398 ( -1.147 0.827 0.000) 1.414 3.398 ( 1.147 0.827 0.000) 1.414 3.703 ( -0.714 3.855 0.000) 3.921 3.703 ( 0.714 3.855 0.000) 3.921 3.795 ( -0.137 4.185 0.000) 4.187 3.795 ( 0.137 4.185 0.000) 4.187 4.095 ( -5.901 2.859 0.000) 6.557 4.095 ( 5.901 2.859 0.000) 6.557 4.142 ( -3.223 -2.047 0.000) 3.818 4.142 ( 3.223 -2.047 0.000) 3.818 4.420 ( -3.471 -4.845 0.000) 5.960 4.420 ( 3.471 -4.845 0.000) 5.960 4.640 ( -5.210 2.810 0.000) 5.920 4.640 ( 5.210 2.810 0.000) 5.920 4.793 ( -1.264 -4.005 0.000) 4.199 4.793 ( 1.264 -4.005 0.000) 4.199 5.141 ( -2.708 2.751 0.000) 3.861 5.141 ( 2.708 2.751 0.000) 3.861 5.305 ( -5.232 -4.939 0.000) 7.195 5.305 ( 5.232 -4.939 0.000) 7.195 5.631 ( -10.392 6.023 0.000) 12.012 5.631 ( 10.392 6.023 0.000) 12.012 5.919 ( -1.854 -1.015 0.000) 2.114 5.919 ( 1.854 -1.015 0.000) 2.114 6.306 ( -3.570 -4.562 0.000) 5.793 6.306 ( 3.570 -4.562 0.000) 5.793 7.153 ( -0.572 -0.245 0.000) 0.623 7.153 ( 0.572 -0.245 0.000) 0.623 7.193 ( -1.227 -1.341 0.000) 1.817 7.193 ( 1.227 -1.341 0.000) 1.817 8.650 ( -0.343 0.264 0.000) 0.432 8.650 ( 0.343 0.264 0.000) 0.432 8.726 ( -0.911 -0.652 0.000) 1.120 8.726 ( 0.911 -0.652 0.000) 1.120 9.146 ( -1.180 0.037 0.000) 1.180 9.146 ( 1.180 0.037 0.000) 1.180 9.190 ( -1.310 -0.387 0.000) 1.366 9.190 ( 1.310 -0.387 0.000) 1.366 11.189 ( -1.133 1.216 0.000) 1.662 11.189 ( 1.133 1.216 0.000) 1.662 11.269 ( -0.453 0.526 0.000) 0.694 11.269 ( 0.453 0.526 0.000) 0.694 11.453 ( -3.346 1.440 0.000) 3.643 11.453 ( 3.346 1.440 0.000) 3.643 11.551 ( -3.017 0.197 0.000) 3.023 11.551 ( 3.017 0.197 0.000) 3.023 12.810 ( -1.110 -0.189 0.000) 1.125 12.810 ( 1.110 -0.189 0.000) 1.125 12.823 ( -1.040 -0.250 0.000) 1.070 12.823 ( 1.040 -0.250 0.000) 1.070 13.827 ( -0.985 0.033 0.000) 0.986 13.827 ( 0.985 0.033 0.000) 0.986 13.852 ( -1.126 -0.254 0.000) 1.154 13.852 ( 1.126 -0.254 0.000) 1.154 14.482 ( -1.145 0.100 0.000) 1.150 14.482 ( 1.145 0.100 0.000) 1.150 14.524 ( -0.950 -0.327 0.000) 1.004 14.524 ( 0.950 -0.327 0.000) 1.004 24.509 ( -0.123 0.317 0.000) 0.340 24.509 ( 0.123 0.317 0.000) 0.340 24.606 ( -0.968 -0.975 0.000) 1.374 24.606 ( 0.968 -0.975 0.000) 1.374 26.786 ( -2.382 1.485 0.000) 2.807 26.786 ( 2.382 1.485 0.000) 2.807 26.999 ( -0.571 -0.313 0.000) 0.651 26.999 ( 0.571 -0.313 0.000) 0.651 27.599 ( -2.479 -2.834 0.000) 3.765 27.599 ( 2.479 -2.834 0.000) 3.765 27.738 ( -6.509 -3.234 0.000) 7.268 27.738 ( 6.509 -3.234 0.000) 7.268 28.476 ( -1.544 0.164 0.000) 1.552 28.476 ( 1.544 0.164 0.000) 1.552 28.955 ( -6.983 -4.043 0.000) 8.068 28.955 ( 6.983 -4.043 0.000) 8.068 ======================= Grid point 10 (7/48) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 0.000 13.267 0.000) 13.267 0.517 ( 0.000 12.774 0.000) 12.774 1.034 ( 0.000 5.009 0.000) 5.009 1.115 ( 0.000 -5.280 0.000) 5.280 1.296 ( 0.000 7.051 0.000) 7.051 1.436 ( 0.000 14.783 0.000) 14.783 1.495 ( 0.000 10.082 0.000) 10.082 1.696 ( 0.000 -0.622 0.000) 0.622 1.731 ( 0.000 0.287 0.000) 0.287 1.738 ( 0.000 12.101 0.000) 12.101 1.807 ( 0.000 5.424 0.000) 5.424 1.848 ( 0.000 10.248 0.000) 10.248 1.869 ( 0.000 4.024 0.000) 4.024 1.925 ( 0.000 -0.763 0.000) 0.763 2.014 ( 0.000 -2.513 0.000) 2.513 2.041 ( 0.000 -11.796 0.000) 11.796 2.167 ( 0.000 -2.559 0.000) 2.559 2.345 ( 0.000 5.820 0.000) 5.820 2.470 ( 0.000 0.571 0.000) 0.571 2.493 ( 0.000 -1.691 0.000) 1.691 2.560 ( 0.000 -6.021 0.000) 6.021 2.586 ( 0.000 1.519 0.000) 1.519 2.597 ( 0.000 -1.898 0.000) 1.898 2.675 ( 0.000 -0.390 0.000) 0.390 2.692 ( 0.000 3.277 0.000) 3.277 2.739 ( 0.000 4.476 0.000) 4.476 2.828 ( 0.000 -3.140 0.000) 3.140 2.856 ( 0.000 -5.555 0.000) 5.555 2.919 ( 0.000 2.535 0.000) 2.535 3.087 ( 0.000 -4.260 0.000) 4.260 3.121 ( 0.000 1.011 0.000) 1.011 3.185 ( 0.000 1.230 0.000) 1.230 3.350 ( 0.000 3.151 0.000) 3.151 3.414 ( 0.000 -0.457 0.000) 0.457 3.414 ( 0.000 0.212 0.000) 0.212 3.460 ( 0.000 -0.961 0.000) 0.961 3.763 ( 0.000 -0.216 0.000) 0.216 3.796 ( 0.000 -1.001 0.000) 1.001 3.843 ( 0.000 3.188 0.000) 3.188 3.859 ( 0.000 7.388 0.000) 7.388 3.921 ( 0.000 6.604 0.000) 6.604 4.115 ( 0.000 -3.759 0.000) 3.759 4.150 ( 0.000 10.657 0.000) 10.657 4.225 ( 0.000 0.762 0.000) 0.762 4.306 ( 0.000 -3.596 0.000) 3.596 4.435 ( 0.000 6.955 0.000) 6.955 4.600 ( 0.000 3.148 0.000) 3.148 4.628 ( 0.000 -9.054 0.000) 9.054 4.660 ( 0.000 -11.674 0.000) 11.674 4.743 ( 0.000 -6.289 0.000) 6.289 4.903 ( 0.000 -5.643 0.000) 5.643 5.116 ( 0.000 -12.570 0.000) 12.570 5.269 ( 0.000 4.605 0.000) 4.605 5.409 ( 0.000 0.135 0.000) 0.135 5.797 ( 0.000 1.909 0.000) 1.909 5.834 ( 0.000 -0.686 0.000) 0.686 5.968 ( 0.000 -0.646 0.000) 0.646 6.062 ( 0.000 3.618 0.000) 3.618 6.114 ( 0.000 -3.225 0.000) 3.225 6.169 ( 0.000 0.552 0.000) 0.552 7.136 ( 0.000 -0.621 0.000) 0.621 7.140 ( 0.000 -0.739 0.000) 0.739 7.170 ( 0.000 -0.120 0.000) 0.120 7.184 ( 0.000 -0.482 0.000) 0.482 8.655 ( 0.000 0.430 0.000) 0.430 8.671 ( 0.000 0.565 0.000) 0.565 8.689 ( 0.000 -0.552 0.000) 0.552 8.729 ( 0.000 -1.121 0.000) 1.121 9.120 ( 0.000 0.266 0.000) 0.266 9.140 ( 0.000 -0.325 0.000) 0.325 9.177 ( 0.000 0.324 0.000) 0.324 9.211 ( 0.000 -0.627 0.000) 0.627 11.195 ( 0.000 1.933 0.000) 1.933 11.252 ( 0.000 1.597 0.000) 1.597 11.271 ( 0.000 -0.248 0.000) 0.248 11.297 ( 0.000 0.453 0.000) 0.453 11.399 ( 0.000 2.119 0.000) 2.119 11.475 ( 0.000 0.045 0.000) 0.045 11.588 ( 0.000 1.053 0.000) 1.053 11.627 ( 0.000 -0.055 0.000) 0.055 12.781 ( 0.000 -0.046 0.000) 0.046 12.790 ( 0.000 -0.260 0.000) 0.260 12.840 ( 0.000 -0.129 0.000) 0.129 12.844 ( 0.000 -0.232 0.000) 0.232 13.802 ( 0.000 0.081 0.000) 0.081 13.816 ( 0.000 -0.312 0.000) 0.312 13.853 ( 0.000 0.112 0.000) 0.112 13.872 ( 0.000 -0.435 0.000) 0.435 14.458 ( 0.000 0.360 0.000) 0.360 14.491 ( 0.000 -0.594 0.000) 0.594 14.509 ( 0.000 0.436 0.000) 0.436 14.542 ( 0.000 -0.502 0.000) 0.502 24.511 ( 0.000 0.514 0.000) 0.514 24.521 ( 0.000 0.747 0.000) 0.747 24.563 ( 0.000 -0.995 0.000) 0.995 24.580 ( 0.000 -0.952 0.000) 0.952 26.771 ( 0.000 3.055 0.000) 3.055 26.877 ( 0.000 2.242 0.000) 2.242 26.967 ( 0.000 -2.537 0.000) 2.537 26.994 ( 0.000 -0.120 0.000) 0.120 27.318 ( 0.000 2.720 0.000) 2.720 27.479 ( 0.000 -1.841 0.000) 1.841 27.608 ( 0.000 -0.945 0.000) 0.945 27.809 ( 0.000 -5.873 0.000) 5.873 28.476 ( 0.000 1.650 0.000) 1.650 28.520 ( 0.000 6.149 0.000) 6.149 28.676 ( 0.000 -4.112 0.000) 4.112 28.999 ( 0.000 -7.589 0.000) 7.589 ======================= Grid point 11 (8/48) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 17.029 8.452 0.000) 19.011 0.857 ( 21.668 8.075 0.000) 23.124 1.121 ( 0.883 4.022 0.000) 4.118 1.170 ( 11.577 10.213 0.000) 15.438 1.377 ( 6.956 0.861 0.000) 7.009 1.502 ( -9.770 7.015 0.000) 12.028 1.523 ( 2.501 9.007 0.000) 9.348 1.546 ( 4.798 1.421 0.000) 5.004 1.715 ( -3.274 0.367 0.000) 3.295 1.733 ( -0.592 9.984 0.000) 10.002 1.801 ( -0.940 7.411 0.000) 7.471 1.816 ( -0.688 5.794 0.000) 5.835 1.858 ( -5.942 0.529 0.000) 5.965 1.915 ( 3.528 4.554 0.000) 5.760 2.021 ( -1.429 -7.132 0.000) 7.274 2.035 ( 1.898 -2.345 0.000) 3.017 2.206 ( 0.259 -5.153 0.000) 5.160 2.240 ( -9.121 5.621 0.000) 10.714 2.437 ( -6.841 -0.445 0.000) 6.856 2.463 ( -1.874 -3.531 0.000) 3.997 2.500 ( 2.164 1.127 0.000) 2.440 2.596 ( 2.253 -4.697 0.000) 5.209 2.641 ( -0.628 -0.140 0.000) 0.643 2.678 ( -3.295 3.529 0.000) 4.828 2.712 ( 3.494 -0.063 0.000) 3.495 2.766 ( 2.911 2.183 0.000) 3.638 2.865 ( 1.490 -4.060 0.000) 4.325 2.899 ( 2.668 -5.490 0.000) 6.104 2.912 ( 2.020 3.129 0.000) 3.724 3.088 ( -4.941 2.786 0.000) 5.672 3.102 ( 0.996 -4.489 0.000) 4.598 3.108 ( -2.777 -0.425 0.000) 2.810 3.362 ( -0.020 3.066 0.000) 3.066 3.389 ( -2.170 1.119 0.000) 2.442 3.405 ( -0.619 -0.256 0.000) 0.670 3.431 ( -2.079 -0.635 0.000) 2.174 3.758 ( 1.250 2.973 0.000) 3.225 3.839 ( -1.831 6.902 0.000) 7.140 3.872 ( 2.692 4.054 0.000) 4.867 3.911 ( -0.774 6.632 0.000) 6.677 3.941 ( 8.319 -3.747 0.000) 9.124 4.137 ( 0.774 6.922 0.000) 6.965 4.181 ( 4.648 -3.896 0.000) 6.065 4.189 ( -3.150 -0.019 0.000) 3.150 4.255 ( -4.485 0.442 0.000) 4.507 4.391 ( -3.713 -2.992 0.000) 4.768 4.632 ( 2.338 1.912 0.000) 3.020 4.638 ( -0.179 -10.203 0.000) 10.204 4.689 ( 3.123 -1.566 0.000) 3.493 4.729 ( -0.970 -5.441 0.000) 5.527 4.951 ( 3.839 -7.061 0.000) 8.037 5.093 ( -2.229 -11.385 0.000) 11.601 5.295 ( 2.865 5.732 0.000) 6.408 5.499 ( 8.375 0.680 0.000) 8.402 5.618 ( -12.438 9.004 0.000) 15.355 5.862 ( -0.113 -1.999 0.000) 2.002 5.938 ( -7.606 5.664 0.000) 9.483 5.946 ( -1.815 -0.040 0.000) 1.816 6.146 ( 2.635 -4.453 0.000) 5.174 6.217 ( 0.919 -4.862 0.000) 4.948 7.138 ( 0.249 -0.438 0.000) 0.504 7.149 ( 0.793 -0.951 0.000) 1.238 7.162 ( -0.694 -0.144 0.000) 0.709 7.182 ( -0.397 -0.965 0.000) 1.044 8.655 ( 0.008 0.490 0.000) 0.491 8.667 ( -0.399 0.570 0.000) 0.696 8.695 ( 0.583 -0.698 0.000) 0.909 8.723 ( -0.513 -1.094 0.000) 1.208 9.128 ( 0.789 0.296 0.000) 0.843 9.154 ( 1.180 -0.491 0.000) 1.278 9.169 ( -0.747 0.297 0.000) 0.804 9.203 ( -0.822 -0.616 0.000) 1.028 11.202 ( 0.661 1.886 0.000) 1.999 11.241 ( -0.937 1.672 0.000) 1.917 11.270 ( 0.110 -0.005 0.000) 0.110 11.290 ( -0.613 0.375 0.000) 0.719 11.426 ( 2.462 2.063 0.000) 3.212 11.499 ( 2.195 0.014 0.000) 2.195 11.554 ( -2.914 1.658 0.000) 3.353 11.606 ( -2.040 -0.059 0.000) 2.041 12.789 ( 0.705 -0.066 0.000) 0.708 12.798 ( 0.740 -0.296 0.000) 0.797 12.828 ( -0.952 -0.084 0.000) 0.955 12.836 ( -0.747 -0.285 0.000) 0.800 13.810 ( 0.722 0.097 0.000) 0.729 13.825 ( 0.849 -0.341 0.000) 0.914 13.846 ( -0.671 0.117 0.000) 0.681 13.864 ( -0.690 -0.427 0.000) 0.811 14.467 ( 0.770 0.344 0.000) 0.843 14.498 ( 0.671 -0.575 0.000) 0.884 14.504 ( -0.599 0.299 0.000) 0.670 14.534 ( -0.726 -0.506 0.000) 0.885 24.513 ( 0.202 0.560 0.000) 0.595 24.521 ( -0.071 0.732 0.000) 0.735 24.569 ( 0.573 -1.088 0.000) 1.229 24.587 ( 0.236 -1.433 0.000) 1.452 26.788 ( 1.605 2.976 0.000) 3.381 26.864 ( -1.319 2.392 0.000) 2.732 26.976 ( 0.526 -2.379 0.000) 2.436 26.992 ( -0.252 -0.419 0.000) 0.489 27.438 ( 7.824 -1.865 0.000) 8.043 27.528 ( 5.168 -2.387 0.000) 5.693 27.593 ( -1.488 -1.294 0.000) 1.972 27.769 ( -3.835 -5.293 0.000) 6.536 28.489 ( 0.908 1.519 0.000) 1.769 28.516 ( -0.411 5.201 0.000) 5.217 28.730 ( 5.071 -4.882 0.000) 7.039 28.958 ( -3.946 -7.286 0.000) 8.286 ======================= Grid point 12 (9/48) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -5.196 9.413 0.000) 10.752 1.022 ( 5.196 9.413 0.000) 10.752 1.205 ( -11.887 8.801 0.000) 14.791 1.205 ( 11.887 8.801 0.000) 14.791 1.461 ( -7.651 -0.842 0.000) 7.697 1.461 ( 7.651 -0.842 0.000) 7.697 1.575 ( -4.116 4.268 0.000) 5.929 1.575 ( 4.116 4.268 0.000) 5.929 1.685 ( -2.001 0.860 0.000) 2.177 1.685 ( 2.001 0.860 0.000) 2.177 1.771 ( -0.215 12.548 0.000) 12.550 1.771 ( 0.215 12.548 0.000) 12.550 1.944 ( -8.448 -4.458 0.000) 9.552 1.944 ( 8.448 -4.458 0.000) 9.552 2.033 ( -8.929 5.093 0.000) 10.279 2.033 ( 8.929 5.093 0.000) 10.279 2.103 ( -6.406 -1.618 0.000) 6.607 2.103 ( 6.406 -1.618 0.000) 6.607 2.411 ( -2.615 -4.191 0.000) 4.940 2.411 ( 2.615 -4.191 0.000) 4.940 2.578 ( -5.283 2.828 0.000) 5.992 2.578 ( 5.283 2.828 0.000) 5.992 2.624 ( -0.846 -1.924 0.000) 2.102 2.624 ( 0.846 -1.924 0.000) 2.102 2.783 ( -2.028 0.626 0.000) 2.123 2.783 ( 2.028 0.626 0.000) 2.123 2.902 ( -2.453 -4.051 0.000) 4.735 2.902 ( 2.453 -4.051 0.000) 4.735 2.981 ( -3.939 2.271 0.000) 4.547 2.981 ( 3.939 2.271 0.000) 4.547 3.105 ( -0.765 -3.316 0.000) 3.403 3.105 ( 0.765 -3.316 0.000) 3.403 3.357 ( -0.381 2.968 0.000) 2.993 3.357 ( 0.381 2.968 0.000) 2.993 3.400 ( -0.575 -0.178 0.000) 0.602 3.400 ( 0.575 -0.178 0.000) 0.602 3.796 ( -2.215 5.488 0.000) 5.918 3.796 ( 2.215 5.488 0.000) 5.918 3.900 ( -0.447 6.080 0.000) 6.097 3.900 ( 0.447 6.080 0.000) 6.097 4.095 ( -6.560 -2.404 0.000) 6.986 4.095 ( 6.560 -2.404 0.000) 6.986 4.170 ( -2.994 4.601 0.000) 5.490 4.170 ( 2.994 4.601 0.000) 5.490 4.295 ( -5.647 -7.448 0.000) 9.346 4.295 ( 5.647 -7.448 0.000) 9.346 4.647 ( -0.767 -5.991 0.000) 6.040 4.647 ( 0.767 -5.991 0.000) 6.040 4.725 ( -0.063 0.692 0.000) 0.695 4.725 ( 0.063 0.692 0.000) 0.695 5.031 ( -3.800 -8.970 0.000) 9.742 5.031 ( 3.800 -8.970 0.000) 9.742 5.401 ( -8.116 9.142 0.000) 12.225 5.401 ( 8.116 9.142 0.000) 12.225 5.709 ( -11.299 1.282 0.000) 11.371 5.709 ( 11.299 1.282 0.000) 11.371 5.909 ( -1.565 0.935 0.000) 1.823 5.909 ( 1.565 0.935 0.000) 1.823 6.199 ( -2.211 -5.979 0.000) 6.374 6.199 ( 2.211 -5.979 0.000) 6.374 7.147 ( -0.681 -0.254 0.000) 0.727 7.147 ( 0.681 -0.254 0.000) 0.727 7.168 ( -0.949 -1.151 0.000) 1.492 7.168 ( 0.949 -1.151 0.000) 1.492 8.658 ( -0.349 0.564 0.000) 0.663 8.658 ( 0.349 0.564 0.000) 0.663 8.710 ( -0.769 -0.970 0.000) 1.238 8.710 ( 0.769 -0.970 0.000) 1.238 9.149 ( -1.172 0.280 0.000) 1.205 9.149 ( 1.172 0.280 0.000) 1.205 9.180 ( -1.317 -0.590 0.000) 1.443 9.180 ( 1.317 -0.590 0.000) 1.443 11.220 ( -1.055 1.784 0.000) 2.073 11.220 ( 1.055 1.784 0.000) 2.073 11.277 ( -0.559 0.225 0.000) 0.603 11.277 ( 0.559 0.225 0.000) 0.603 11.488 ( -3.418 1.957 0.000) 3.939 11.488 ( 3.418 1.957 0.000) 3.939 11.553 ( -2.949 -0.037 0.000) 2.950 11.553 ( 2.949 -0.037 0.000) 2.950 12.807 ( -1.065 -0.101 0.000) 1.070 12.807 ( 1.065 -0.101 0.000) 1.070 12.817 ( -1.043 -0.326 0.000) 1.093 12.817 ( 1.043 -0.326 0.000) 1.093 13.828 ( -0.990 0.118 0.000) 0.997 13.828 ( 0.990 0.118 0.000) 0.997 13.846 ( -1.086 -0.392 0.000) 1.155 13.846 ( 1.086 -0.392 0.000) 1.155 14.486 ( -1.065 0.297 0.000) 1.106 14.486 ( 1.065 0.297 0.000) 1.106 14.516 ( -0.982 -0.536 0.000) 1.118 14.516 ( 0.982 -0.536 0.000) 1.118 24.518 ( -0.205 0.660 0.000) 0.691 24.518 ( 0.205 0.660 0.000) 0.691 24.582 ( -0.596 -1.339 0.000) 1.465 24.582 ( 0.596 -1.339 0.000) 1.465 26.828 ( -2.104 2.719 0.000) 3.438 26.828 ( 2.104 2.719 0.000) 3.438 26.985 ( -0.390 -1.304 0.000) 1.361 26.985 ( 0.390 -1.304 0.000) 1.361 27.545 ( -3.464 -2.056 0.000) 4.028 27.545 ( 3.464 -2.056 0.000) 4.028 27.662 ( -6.598 -4.242 0.000) 7.844 27.662 ( 6.598 -4.242 0.000) 7.844 28.505 ( -0.661 3.078 0.000) 3.148 28.505 ( 0.661 3.078 0.000) 3.148 28.851 ( -6.236 -6.372 0.000) 8.915 28.851 ( 6.236 -6.372 0.000) 8.915 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 0.000 12.387 0.000) 12.387 0.755 ( 0.000 11.633 0.000) 11.633 0.961 ( 0.000 -8.752 0.000) 8.752 0.964 ( 0.000 -9.649 0.000) 9.649 1.474 ( 0.000 10.923 0.000) 10.923 1.653 ( 0.000 -0.299 0.000) 0.299 1.663 ( 0.000 3.432 0.000) 3.432 1.685 ( 0.000 -0.512 0.000) 0.512 1.791 ( 0.000 -1.927 0.000) 1.927 1.799 ( 0.000 8.367 0.000) 8.367 1.880 ( 0.000 -4.587 0.000) 4.587 1.900 ( 0.000 3.465 0.000) 3.465 1.922 ( 0.000 0.436 0.000) 0.436 1.942 ( 0.000 -4.713 0.000) 4.713 1.991 ( 0.000 7.094 0.000) 7.094 2.101 ( 0.000 -4.187 0.000) 4.187 2.105 ( 0.000 15.153 0.000) 15.153 2.364 ( 0.000 -10.463 0.000) 10.463 2.453 ( 0.000 5.233 0.000) 5.233 2.489 ( 0.000 1.089 0.000) 1.089 2.513 ( 0.000 -0.745 0.000) 0.745 2.541 ( 0.000 -3.745 0.000) 3.745 2.633 ( 0.000 3.525 0.000) 3.525 2.679 ( 0.000 1.427 0.000) 1.427 2.716 ( 0.000 -3.592 0.000) 3.592 2.745 ( 0.000 -4.853 0.000) 4.853 2.784 ( 0.000 0.764 0.000) 0.764 2.798 ( 0.000 0.989 0.000) 0.989 2.959 ( 0.000 1.709 0.000) 1.709 3.003 ( 0.000 -3.412 0.000) 3.412 3.159 ( 0.000 2.734 0.000) 2.734 3.200 ( 0.000 -0.607 0.000) 0.607 3.396 ( 0.000 1.137 0.000) 1.137 3.401 ( 0.000 -0.243 0.000) 0.243 3.424 ( 0.000 0.675 0.000) 0.675 3.440 ( 0.000 -0.951 0.000) 0.951 3.765 ( 0.000 0.365 0.000) 0.365 3.777 ( 0.000 -0.875 0.000) 0.875 3.927 ( 0.000 5.166 0.000) 5.166 4.006 ( 0.000 7.236 0.000) 7.236 4.029 ( 0.000 -5.013 0.000) 5.013 4.051 ( 0.000 5.168 0.000) 5.168 4.218 ( 0.000 -4.231 0.000) 4.231 4.230 ( 0.000 -1.502 0.000) 1.502 4.365 ( 0.000 11.114 0.000) 11.114 4.435 ( 0.000 -4.794 0.000) 4.794 4.467 ( 0.000 -6.488 0.000) 6.488 4.565 ( 0.000 -8.873 0.000) 8.873 4.621 ( 0.000 7.640 0.000) 7.640 4.719 ( 0.000 6.293 0.000) 6.293 4.774 ( 0.000 -7.541 0.000) 7.541 4.887 ( 0.000 -10.580 0.000) 10.580 5.345 ( 0.000 3.177 0.000) 3.177 5.393 ( 0.000 -1.705 0.000) 1.705 5.818 ( 0.000 0.532 0.000) 0.532 5.825 ( 0.000 -0.327 0.000) 0.327 5.984 ( 0.000 2.218 0.000) 2.218 6.045 ( 0.000 -3.690 0.000) 3.690 6.126 ( 0.000 2.816 0.000) 2.816 6.165 ( 0.000 -1.093 0.000) 1.093 7.127 ( 0.000 -0.233 0.000) 0.233 7.128 ( 0.000 -0.344 0.000) 0.344 7.170 ( 0.000 0.130 0.000) 0.130 7.176 ( 0.000 -0.400 0.000) 0.400 8.665 ( 0.000 0.593 0.000) 0.593 8.677 ( 0.000 -0.646 0.000) 0.646 8.686 ( 0.000 0.913 0.000) 0.913 8.706 ( 0.000 -1.155 0.000) 1.155 9.126 ( 0.000 0.351 0.000) 0.351 9.133 ( 0.000 -0.377 0.000) 0.377 9.185 ( 0.000 0.566 0.000) 0.566 9.198 ( 0.000 -0.693 0.000) 0.693 11.232 ( 0.000 1.738 0.000) 1.738 11.259 ( 0.000 -0.991 0.000) 0.991 11.281 ( 0.000 1.279 0.000) 1.279 11.298 ( 0.000 -0.424 0.000) 0.424 11.440 ( 0.000 1.896 0.000) 1.896 11.467 ( 0.000 -0.884 0.000) 0.884 11.608 ( 0.000 0.936 0.000) 0.936 11.622 ( 0.000 -0.491 0.000) 0.491 12.782 ( 0.000 0.112 0.000) 0.112 12.785 ( 0.000 -0.241 0.000) 0.241 12.839 ( 0.000 -0.017 0.000) 0.017 12.840 ( 0.000 -0.143 0.000) 0.143 13.805 ( 0.000 0.193 0.000) 0.193 13.810 ( 0.000 -0.296 0.000) 0.296 13.857 ( 0.000 0.264 0.000) 0.264 13.863 ( 0.000 -0.408 0.000) 0.408 14.467 ( 0.000 0.540 0.000) 0.540 14.479 ( 0.000 -0.644 0.000) 0.644 14.519 ( 0.000 0.569 0.000) 0.569 14.531 ( 0.000 -0.598 0.000) 0.598 24.524 ( 0.000 0.827 0.000) 0.827 24.539 ( 0.000 1.017 0.000) 1.017 24.543 ( 0.000 -1.040 0.000) 1.040 24.560 ( 0.000 -1.108 0.000) 1.108 26.838 ( 0.000 3.679 0.000) 3.679 26.908 ( 0.000 -3.456 0.000) 3.456 26.928 ( 0.000 2.778 0.000) 2.778 26.976 ( 0.000 -1.865 0.000) 1.865 27.376 ( 0.000 3.121 0.000) 3.121 27.434 ( 0.000 -2.717 0.000) 2.717 27.618 ( 0.000 2.328 0.000) 2.328 27.696 ( 0.000 -5.340 0.000) 5.340 28.522 ( 0.000 3.056 0.000) 3.056 28.593 ( 0.000 -4.158 0.000) 4.158 28.664 ( 0.000 8.387 0.000) 8.387 28.835 ( 0.000 -8.979 0.000) 8.979 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 12.902 9.190 0.000) 15.841 1.021 ( 19.368 8.863 0.000) 21.300 1.068 ( 9.422 -7.171 0.000) 11.840 1.178 ( 16.256 -6.124 0.000) 17.371 1.489 ( 0.973 9.200 0.000) 9.251 1.556 ( -10.016 3.188 0.000) 10.511 1.626 ( -4.787 -3.002 0.000) 5.651 1.658 ( 0.148 -3.150 0.000) 3.153 1.762 ( -2.376 3.552 0.000) 4.273 1.765 ( -2.191 8.725 0.000) 8.996 1.867 ( -1.641 0.001 0.000) 1.641 1.892 ( 0.204 -6.203 0.000) 6.206 1.952 ( 2.245 2.138 0.000) 3.101 1.980 ( 2.885 -2.416 0.000) 3.763 1.989 ( 0.010 8.470 0.000) 8.470 2.103 ( 0.241 14.685 0.000) 14.687 2.114 ( 0.399 -4.872 0.000) 4.888 2.345 ( -9.024 4.921 0.000) 10.278 2.345 ( -1.779 -9.254 0.000) 9.423 2.415 ( -8.359 -2.164 0.000) 8.635 2.516 ( 3.027 1.095 0.000) 3.219 2.545 ( 2.947 -1.375 0.000) 3.252 2.653 ( -1.065 1.998 0.000) 2.264 2.708 ( -2.533 -1.717 0.000) 3.060 2.715 ( 3.186 1.184 0.000) 3.399 2.775 ( 2.291 -4.725 0.000) 5.251 2.799 ( 0.571 0.828 0.000) 1.006 2.811 ( 1.787 -1.997 0.000) 2.680 2.967 ( 1.741 2.298 0.000) 2.883 3.017 ( 1.328 -3.428 0.000) 3.676 3.116 ( -4.401 1.345 0.000) 4.602 3.134 ( -4.385 0.587 0.000) 4.424 3.395 ( -0.293 1.030 0.000) 1.071 3.410 ( -0.389 0.502 0.000) 0.635 3.410 ( -0.367 0.492 0.000) 0.614 3.421 ( -1.342 -0.414 0.000) 1.404 3.818 ( 4.592 3.062 0.000) 5.520 3.876 ( 7.447 -2.994 0.000) 8.026 3.960 ( 3.064 4.966 0.000) 5.835 3.978 ( -2.684 6.958 0.000) 7.457 4.033 ( -1.694 3.962 0.000) 4.309 4.064 ( 3.480 -5.636 0.000) 6.623 4.182 ( -4.048 -0.956 0.000) 4.160 4.210 ( -1.545 -3.859 0.000) 4.157 4.332 ( -2.744 10.459 0.000) 10.813 4.347 ( -6.006 0.341 0.000) 6.016 4.438 ( -0.051 -8.892 0.000) 8.892 4.533 ( -2.882 -9.714 0.000) 10.133 4.721 ( 5.587 4.166 0.000) 6.969 4.748 ( 2.302 5.566 0.000) 6.023 4.824 ( 3.575 -6.050 0.000) 7.028 4.891 ( 0.109 -9.075 0.000) 9.076 5.400 ( 5.610 4.884 0.000) 7.438 5.477 ( 7.893 -2.798 0.000) 8.374 5.743 ( -6.798 4.534 0.000) 8.171 5.813 ( -2.841 -2.970 0.000) 4.110 5.976 ( -0.611 3.101 0.000) 3.160 6.043 ( -5.920 5.105 0.000) 7.817 6.055 ( 0.950 -4.701 0.000) 4.796 6.133 ( -2.864 -4.231 0.000) 5.109 7.132 ( 0.444 -0.111 0.000) 0.457 7.135 ( 0.606 -0.454 0.000) 0.757 7.162 ( -0.744 0.143 0.000) 0.758 7.168 ( -0.693 -0.511 0.000) 0.861 8.666 ( 0.139 0.685 0.000) 0.699 8.681 ( 0.331 -0.766 0.000) 0.835 8.681 ( -0.406 0.904 0.000) 0.991 8.701 ( -0.448 -1.128 0.000) 1.214 9.135 ( 0.855 0.438 0.000) 0.960 9.144 ( 1.003 -0.497 0.000) 1.119 9.177 ( -0.775 0.551 0.000) 0.951 9.190 ( -0.800 -0.680 0.000) 1.050 11.238 ( 0.549 1.654 0.000) 1.743 11.262 ( 0.369 -0.853 0.000) 0.929 11.272 ( -0.825 1.347 0.000) 1.579 11.290 ( -0.719 -0.478 0.000) 0.863 11.465 ( 2.316 1.798 0.000) 2.932 11.491 ( 2.195 -0.849 0.000) 2.354 11.582 ( -2.396 1.220 0.000) 2.689 11.600 ( -2.111 -0.598 0.000) 2.194 12.789 ( 0.687 0.112 0.000) 0.696 12.793 ( 0.701 -0.260 0.000) 0.747 12.828 ( -0.906 0.075 0.000) 0.909 12.831 ( -0.818 -0.224 0.000) 0.848 13.813 ( 0.755 0.217 0.000) 0.785 13.818 ( 0.799 -0.325 0.000) 0.863 13.850 ( -0.667 0.266 0.000) 0.718 13.856 ( -0.673 -0.404 0.000) 0.785 14.475 ( 0.738 0.522 0.000) 0.904 14.486 ( 0.706 -0.624 0.000) 0.942 14.512 ( -0.686 0.514 0.000) 0.857 14.523 ( -0.726 -0.582 0.000) 0.931 24.528 ( 0.296 0.886 0.000) 0.934 24.538 ( -0.085 1.047 0.000) 1.051 24.547 ( 0.415 -1.116 0.000) 1.191 24.561 ( -0.000 -1.268 0.000) 1.268 26.853 ( 1.416 3.553 0.000) 3.825 26.917 ( -1.065 2.907 0.000) 3.096 26.920 ( 1.102 -3.274 0.000) 3.454 26.968 ( -0.766 -2.068 0.000) 2.205 27.439 ( 5.084 1.456 0.000) 5.289 27.480 ( 4.292 -2.480 0.000) 4.957 27.597 ( -2.099 1.962 0.000) 2.873 27.666 ( -2.884 -4.853 0.000) 5.645 28.543 ( 1.967 3.830 0.000) 4.305 28.631 ( 3.552 -5.069 0.000) 6.189 28.643 ( -1.952 7.649 0.000) 7.894 28.802 ( -3.145 -8.449 0.000) 9.016 ======================= Grid point 17 (12/48) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -9.089 6.929 0.000) 11.429 1.170 ( 9.089 6.929 0.000) 11.429 1.282 ( -9.981 -3.044 0.000) 10.435 1.282 ( 9.981 -3.044 0.000) 10.435 1.466 ( -4.691 5.350 0.000) 7.115 1.466 ( 4.691 5.350 0.000) 7.115 1.609 ( -4.663 -7.310 0.000) 8.671 1.609 ( 4.663 -7.310 0.000) 8.671 1.736 ( -0.584 9.000 0.000) 9.019 1.736 ( 0.584 9.000 0.000) 9.019 1.870 ( -1.854 -4.233 0.000) 4.621 1.870 ( 1.854 -4.233 0.000) 4.621 1.989 ( -0.640 6.935 0.000) 6.965 1.989 ( 0.640 6.935 0.000) 6.965 2.062 ( -5.149 -2.124 0.000) 5.570 2.062 ( 5.149 -2.124 0.000) 5.570 2.163 ( -7.034 8.493 0.000) 11.027 2.163 ( 7.034 8.493 0.000) 11.027 2.316 ( -0.227 -6.145 0.000) 6.149 2.316 ( 0.227 -6.145 0.000) 6.149 2.600 ( -4.051 0.638 0.000) 4.100 2.600 ( 4.051 0.638 0.000) 4.100 2.619 ( -4.716 -0.045 0.000) 4.717 2.619 ( 4.716 -0.045 0.000) 4.717 2.784 ( -2.770 0.083 0.000) 2.771 2.784 ( 2.770 0.083 0.000) 2.771 2.816 ( -1.326 -3.590 0.000) 3.827 2.816 ( 1.326 -3.590 0.000) 3.827 3.027 ( -3.644 1.825 0.000) 4.076 3.027 ( 3.644 1.825 0.000) 4.076 3.059 ( -3.002 -1.666 0.000) 3.434 3.059 ( 3.002 -1.666 0.000) 3.434 3.393 ( -0.327 1.189 0.000) 1.233 3.393 ( 0.327 1.189 0.000) 1.233 3.407 ( -0.109 0.196 0.000) 0.224 3.407 ( 0.109 0.196 0.000) 0.224 3.908 ( -4.053 5.817 0.000) 7.090 3.908 ( 4.053 5.817 0.000) 7.090 3.988 ( -2.998 0.094 0.000) 2.999 3.988 ( 2.998 0.094 0.000) 2.999 4.064 ( -6.986 1.377 0.000) 7.121 4.064 ( 6.986 1.377 0.000) 7.121 4.152 ( -4.383 -6.324 0.000) 7.695 4.152 ( 4.383 -6.324 0.000) 7.695 4.289 ( -0.524 7.670 0.000) 7.688 4.289 ( 0.524 7.670 0.000) 7.688 4.470 ( -2.874 -10.300 0.000) 10.693 4.470 ( 2.874 -10.300 0.000) 10.693 4.779 ( -0.061 3.964 0.000) 3.965 4.779 ( 0.061 3.964 0.000) 3.965 4.879 ( -1.584 -6.425 0.000) 6.618 4.879 ( 1.584 -6.425 0.000) 6.618 5.563 ( -9.808 7.096 0.000) 12.106 5.563 ( 9.808 7.096 0.000) 12.106 5.674 ( -10.215 -4.221 0.000) 11.053 5.674 ( 10.215 -4.221 0.000) 11.053 5.973 ( -0.886 5.040 0.000) 5.117 5.973 ( 0.886 5.040 0.000) 5.117 6.082 ( -1.885 -5.970 0.000) 6.260 6.082 ( 1.885 -5.970 0.000) 6.260 7.145 ( -0.830 0.066 0.000) 0.833 7.145 ( 0.830 0.066 0.000) 0.833 7.151 ( -0.918 -0.572 0.000) 1.082 7.151 ( 0.918 -0.572 0.000) 1.082 8.672 ( -0.417 0.841 0.000) 0.939 8.672 ( 0.417 0.841 0.000) 0.939 8.690 ( -0.569 -1.004 0.000) 1.154 8.690 ( 0.569 -1.004 0.000) 1.154 9.157 ( -1.185 0.521 0.000) 1.295 9.157 ( 1.185 0.521 0.000) 1.295 9.168 ( -1.250 -0.632 0.000) 1.401 9.168 ( 1.250 -0.632 0.000) 1.401 11.253 ( -0.922 1.488 0.000) 1.751 11.253 ( 0.922 1.488 0.000) 1.751 11.274 ( -0.747 -0.629 0.000) 0.976 11.274 ( 0.747 -0.629 0.000) 0.976 11.523 ( -3.190 1.581 0.000) 3.561 11.523 ( 3.190 1.581 0.000) 3.561 11.546 ( -2.984 -0.756 0.000) 3.078 11.546 ( 2.984 -0.756 0.000) 3.078 12.807 ( -1.061 0.111 0.000) 1.067 12.807 ( 1.061 0.111 0.000) 1.067 12.811 ( -1.053 -0.273 0.000) 1.088 12.811 ( 1.053 -0.273 0.000) 1.088 13.832 ( -1.007 0.254 0.000) 1.039 13.832 ( 1.007 0.254 0.000) 1.039 13.838 ( -1.041 -0.376 0.000) 1.107 13.838 ( 1.041 -0.376 0.000) 1.107 14.494 ( -1.037 0.490 0.000) 1.147 14.494 ( 1.037 0.490 0.000) 1.147 14.505 ( -1.016 -0.587 0.000) 1.173 14.505 ( 1.016 -0.587 0.000) 1.173 24.534 ( -0.304 1.005 0.000) 1.050 24.534 ( 0.304 1.005 0.000) 1.050 24.556 ( -0.411 -1.274 0.000) 1.338 24.556 ( 0.411 -1.274 0.000) 1.338 26.887 ( -1.778 3.236 0.000) 3.693 26.887 ( 1.778 3.236 0.000) 3.693 26.946 ( -1.301 -2.654 0.000) 2.956 26.946 ( 1.301 -2.654 0.000) 2.956 27.535 ( -4.047 1.154 0.000) 4.208 27.535 ( 4.047 1.154 0.000) 4.208 27.584 ( -5.157 -3.590 0.000) 6.283 27.584 ( 5.157 -3.590 0.000) 6.283 28.593 ( -2.759 5.777 0.000) 6.402 28.593 ( 2.759 5.777 0.000) 6.402 28.719 ( -4.711 -6.961 0.000) 8.405 28.719 ( 4.711 -6.961 0.000) 8.405 ======================= Grid point 35 (13/48) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( 0.000 0.000 13.363) 13.363 0.583 ( 0.000 0.000 26.078) 26.078 0.780 ( 0.000 0.000 35.189) 35.189 1.068 ( 0.000 0.000 2.761) 2.761 1.226 ( 0.000 0.000 4.920) 4.920 1.285 ( 0.000 0.000 -7.259) 7.259 1.398 ( 0.000 0.000 3.465) 3.465 1.550 ( 0.000 0.000 1.661) 1.661 1.592 ( 0.000 0.000 14.970) 14.970 1.671 ( 0.000 0.000 -5.188) 5.188 1.727 ( 0.000 0.000 5.420) 5.420 1.747 ( 0.000 0.000 -0.618) 0.618 1.758 ( 0.000 0.000 2.468) 2.468 2.028 ( 0.000 0.000 1.733) 1.733 2.070 ( 0.000 0.000 1.295) 1.295 2.117 ( 0.000 0.000 -0.023) 0.023 2.231 ( 0.000 0.000 0.136) 0.136 2.297 ( 0.000 0.000 -5.189) 5.189 2.382 ( 0.000 0.000 -13.861) 13.861 2.438 ( 0.000 0.000 1.071) 1.071 2.577 ( 0.000 0.000 -0.658) 0.658 2.602 ( 0.000 0.000 -1.997) 1.997 2.616 ( 0.000 0.000 -3.658) 3.658 2.625 ( 0.000 0.000 0.316) 0.316 2.732 ( 0.000 0.000 -0.356) 0.356 2.797 ( 0.000 0.000 -9.806) 9.806 2.815 ( 0.000 0.000 0.715) 0.715 2.953 ( 0.000 0.000 3.003) 3.003 2.998 ( 0.000 0.000 -0.010) 0.010 3.098 ( 0.000 0.000 -5.517) 5.517 3.185 ( 0.000 0.000 4.060) 4.060 3.281 ( 0.000 0.000 0.825) 0.825 3.351 ( 0.000 0.000 3.225) 3.225 3.443 ( 0.000 0.000 -3.225) 3.225 3.508 ( 0.000 0.000 10.266) 10.266 3.585 ( 0.000 0.000 5.343) 5.343 3.675 ( 0.000 0.000 -0.712) 0.712 3.733 ( 0.000 0.000 -1.740) 1.740 3.755 ( 0.000 0.000 0.584) 0.584 3.787 ( 0.000 0.000 -0.833) 0.833 3.870 ( 0.000 0.000 3.384) 3.384 3.949 ( 0.000 0.000 8.083) 8.083 4.236 ( 0.000 0.000 -2.862) 2.862 4.237 ( 0.000 0.000 3.334) 3.334 4.378 ( 0.000 0.000 1.211) 1.211 4.404 ( 0.000 0.000 -10.887) 10.887 4.483 ( 0.000 0.000 -0.302) 0.302 4.730 ( 0.000 0.000 -11.235) 11.235 4.816 ( 0.000 0.000 -4.228) 4.228 5.026 ( 0.000 0.000 -0.694) 0.694 5.031 ( 0.000 0.000 -0.805) 0.805 5.050 ( 0.000 0.000 2.813) 2.813 5.101 ( 0.000 0.000 -1.515) 1.515 5.379 ( 0.000 0.000 1.671) 1.671 5.508 ( 0.000 0.000 -0.375) 0.375 5.633 ( 0.000 0.000 -3.420) 3.420 5.936 ( 0.000 0.000 5.692) 5.692 6.026 ( 0.000 0.000 1.016) 1.016 6.146 ( 0.000 0.000 1.657) 1.657 6.314 ( 0.000 0.000 2.292) 2.292 7.094 ( 0.000 0.000 -4.382) 4.382 7.125 ( 0.000 0.000 -3.649) 3.649 7.167 ( 0.000 0.000 -0.794) 0.794 7.196 ( 0.000 0.000 -0.861) 0.861 8.647 ( 0.000 0.000 -0.399) 0.399 8.658 ( 0.000 0.000 0.889) 0.889 8.739 ( 0.000 0.000 -1.178) 1.178 8.742 ( 0.000 0.000 2.393) 2.393 9.105 ( 0.000 0.000 -0.892) 0.892 9.144 ( 0.000 0.000 -0.263) 0.263 9.155 ( 0.000 0.000 -1.531) 1.531 9.271 ( 0.000 0.000 -1.977) 1.977 11.160 ( 0.000 0.000 0.978) 0.978 11.207 ( 0.000 0.000 -0.415) 0.415 11.256 ( 0.000 0.000 0.173) 0.173 11.268 ( 0.000 0.000 -0.753) 0.753 11.358 ( 0.000 0.000 0.459) 0.459 11.451 ( 0.000 0.000 -1.290) 1.290 11.529 ( 0.000 0.000 1.031) 1.031 11.619 ( 0.000 0.000 -0.620) 0.620 12.785 ( 0.000 0.000 0.019) 0.019 12.797 ( 0.000 0.000 -0.110) 0.110 12.842 ( 0.000 0.000 -0.104) 0.104 12.844 ( 0.000 0.000 -0.484) 0.484 13.798 ( 0.000 0.000 -0.301) 0.301 13.820 ( 0.000 0.000 -0.483) 0.483 13.844 ( 0.000 0.000 -0.646) 0.646 13.875 ( 0.000 0.000 -0.612) 0.612 14.460 ( 0.000 0.000 0.660) 0.660 14.495 ( 0.000 0.000 -0.054) 0.054 14.523 ( 0.000 0.000 1.212) 1.212 14.555 ( 0.000 0.000 0.268) 0.268 24.500 ( 0.000 0.000 -0.162) 0.162 24.505 ( 0.000 0.000 -0.152) 0.152 24.609 ( 0.000 0.000 0.687) 0.687 24.632 ( 0.000 0.000 -0.059) 0.059 26.712 ( 0.000 0.000 0.549) 0.549 26.820 ( 0.000 0.000 -1.226) 1.226 27.016 ( 0.000 0.000 0.073) 0.073 27.221 ( 0.000 0.000 -3.081) 3.081 27.305 ( 0.000 0.000 4.047) 4.047 27.542 ( 0.000 0.000 2.316) 2.316 27.917 ( 0.000 0.000 -2.359) 2.359 28.123 ( 0.000 0.000 -9.402) 9.402 28.515 ( 0.000 0.000 5.558) 5.558 28.658 ( 0.000 0.000 1.462) 1.462 28.835 ( 0.000 0.000 4.975) 4.975 29.138 ( 0.000 0.000 -2.220) 2.220 ======================= Grid point 36 (14/48) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 7.979 0.000 10.754) 13.391 0.522 ( 11.524 0.000 11.210) 16.077 0.852 ( -14.278 0.000 5.187) 15.191 1.246 ( 27.853 0.000 24.948) 37.393 1.292 ( -14.737 0.000 -7.759) 16.655 1.294 ( 1.888 0.000 -4.743) 5.105 1.352 ( 3.334 0.000 -2.956) 4.456 1.552 ( 1.966 0.000 5.159) 5.521 1.617 ( 3.589 0.000 8.026) 8.792 1.678 ( 6.162 0.000 6.170) 8.720 1.700 ( -2.305 0.000 6.172) 6.588 1.800 ( 3.432 0.000 1.272) 3.660 1.873 ( 9.385 0.000 3.053) 9.869 1.988 ( -4.133 0.000 0.616) 4.178 2.071 ( -5.813 0.000 4.589) 7.406 2.087 ( 1.364 0.000 1.245) 1.847 2.150 ( -3.105 0.000 -0.199) 3.111 2.380 ( 3.640 0.000 -3.412) 4.989 2.418 ( -10.931 0.000 -1.320) 11.010 2.434 ( 0.929 0.000 -11.569) 11.606 2.455 ( 0.984 0.000 -0.012) 0.984 2.571 ( -0.678 0.000 -0.325) 0.752 2.591 ( -0.328 0.000 -0.149) 0.361 2.632 ( 1.507 0.000 -0.587) 1.617 2.663 ( -6.762 0.000 -6.254) 9.211 2.724 ( -1.439 0.000 0.821) 1.657 2.899 ( 0.761 0.000 0.695) 1.031 2.940 ( -1.062 0.000 -7.927) 7.998 3.074 ( 6.700 0.000 -1.352) 6.835 3.085 ( 1.082 0.000 3.117) 3.299 3.198 ( 1.199 0.000 3.432) 3.635 3.274 ( -0.761 0.000 1.078) 1.320 3.357 ( -2.940 0.000 5.671) 6.388 3.391 ( -5.062 0.000 -2.868) 5.818 3.404 ( -2.143 0.000 13.828) 13.993 3.575 ( -4.723 0.000 9.446) 10.561 3.649 ( -1.575 0.000 -1.382) 2.096 3.674 ( -2.564 0.000 -1.139) 2.806 3.761 ( 0.781 0.000 0.901) 1.192 3.818 ( -1.186 0.000 2.796) 3.037 3.923 ( 5.750 0.000 -0.573) 5.779 4.050 ( 5.925 0.000 -1.807) 6.195 4.167 ( -5.397 0.000 -2.103) 5.792 4.260 ( -6.676 0.000 0.866) 6.732 4.330 ( 7.145 0.000 -4.721) 8.564 4.422 ( 2.954 0.000 0.475) 2.992 4.484 ( -0.126 0.000 -0.150) 0.196 4.677 ( -5.143 0.000 -9.972) 11.220 4.778 ( -0.600 0.000 -4.767) 4.804 4.903 ( -5.586 0.000 1.093) 5.692 5.040 ( 0.877 0.000 -0.932) 1.280 5.090 ( -1.045 0.000 -1.434) 1.775 5.238 ( 11.201 0.000 -1.171) 11.262 5.400 ( 1.936 0.000 1.335) 2.352 5.491 ( -1.631 0.000 -0.102) 1.635 5.642 ( -4.453 0.000 -8.053) 9.202 5.900 ( 1.041 0.000 3.670) 3.814 6.024 ( -2.645 0.000 3.686) 4.537 6.262 ( 6.381 0.000 -0.730) 6.422 6.339 ( 1.522 0.000 -1.492) 2.132 7.099 ( 0.431 0.000 -3.999) 4.022 7.128 ( -0.406 0.000 -2.863) 2.892 7.158 ( 0.667 0.000 -1.927) 2.039 7.210 ( -0.100 0.000 -1.628) 1.631 8.648 ( 0.179 0.000 0.020) 0.180 8.660 ( 0.013 0.000 0.791) 0.791 8.734 ( 0.267 0.000 0.563) 0.623 8.757 ( 0.176 0.000 0.737) 0.758 9.104 ( 0.452 0.000 -1.058) 1.151 9.146 ( -0.534 0.000 -0.824) 0.982 9.164 ( 1.302 0.000 -0.980) 1.630 9.238 ( -2.199 0.000 -0.329) 2.223 11.166 ( 0.594 0.000 0.845) 1.033 11.199 ( -0.727 0.000 -0.063) 0.730 11.254 ( 0.001 0.000 -0.149) 0.149 11.265 ( -0.307 0.000 -0.640) 0.710 11.383 ( 2.293 0.000 0.368) 2.322 11.466 ( 0.695 0.000 -1.388) 1.552 11.517 ( -0.515 0.000 1.134) 1.245 11.597 ( -2.022 0.000 -0.545) 2.094 12.793 ( 0.772 0.000 0.007) 0.772 12.804 ( 0.706 0.000 -0.197) 0.733 12.833 ( -0.803 0.000 -0.132) 0.814 12.839 ( -0.573 0.000 -0.385) 0.690 13.804 ( 0.625 0.000 -0.371) 0.727 13.829 ( 0.748 0.000 -0.492) 0.895 13.837 ( -0.557 0.000 -0.541) 0.776 13.868 ( -0.684 0.000 -0.570) 0.891 14.467 ( 0.727 0.000 0.601) 0.944 14.497 ( -0.114 0.000 -0.155) 0.192 14.524 ( 0.163 0.000 0.985) 0.998 14.549 ( -0.620 0.000 0.330) 0.702 24.501 ( 0.136 0.000 -0.145) 0.199 24.505 ( 0.002 0.000 -0.138) 0.138 24.608 ( 0.265 0.000 0.888) 0.927 24.632 ( -0.321 0.000 -0.306) 0.443 26.732 ( 1.901 0.000 0.559) 1.982 26.816 ( -0.807 0.000 -0.872) 1.188 27.009 ( -0.447 0.000 0.389) 0.592 27.074 ( -5.665 0.000 3.200) 6.507 27.468 ( 7.870 0.000 -3.986) 8.822 27.587 ( 3.447 0.000 1.731) 3.858 27.852 ( -4.572 0.000 -2.682) 5.300 28.001 ( -10.356 0.000 5.130) 11.557 28.458 ( 1.346 0.000 5.939) 6.090 28.619 ( -3.346 0.000 4.312) 5.458 28.881 ( 4.176 0.000 2.149) 4.697 29.093 ( -4.217 0.000 -2.241) 4.776 ======================= Grid point 37 (15/48) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( -13.060 0.000 7.401) 15.012 0.569 ( 13.060 0.000 7.401) 15.012 0.902 ( -21.472 0.000 -5.989) 22.291 0.902 ( 21.472 0.000 -5.989) 22.291 1.341 ( -2.504 0.000 -5.041) 5.628 1.341 ( 2.504 0.000 -5.041) 5.628 1.633 ( -4.366 0.000 6.755) 8.044 1.633 ( 4.366 0.000 6.755) 8.044 1.685 ( -5.172 0.000 1.429) 5.366 1.685 ( 5.172 0.000 1.429) 5.366 1.788 ( -17.455 0.000 18.584) 25.496 1.788 ( 17.455 0.000 18.584) 25.496 1.887 ( -5.048 0.000 0.278) 5.056 1.887 ( 5.048 0.000 0.278) 5.056 2.114 ( -1.264 0.000 0.877) 1.538 2.114 ( 1.264 0.000 0.877) 1.538 2.168 ( -14.082 0.000 3.291) 14.462 2.168 ( 14.082 0.000 3.291) 14.462 2.436 ( -2.337 0.000 -2.328) 3.299 2.436 ( 2.337 0.000 -2.328) 3.299 2.511 ( -5.759 0.000 -8.869) 10.575 2.511 ( 5.759 0.000 -8.869) 10.575 2.583 ( -1.001 0.000 0.431) 1.090 2.583 ( 1.001 0.000 0.431) 1.090 2.677 ( -2.753 0.000 0.644) 2.827 2.677 ( 2.753 0.000 0.644) 2.827 2.907 ( -1.704 0.000 -9.728) 9.876 2.907 ( 1.704 0.000 -9.728) 9.876 3.202 ( -8.907 0.000 13.588) 16.247 3.202 ( 8.907 0.000 13.588) 16.247 3.206 ( -3.127 0.000 -0.012) 3.127 3.206 ( 3.127 0.000 -0.012) 3.127 3.274 ( -3.593 0.000 -0.283) 3.604 3.274 ( 3.593 0.000 -0.283) 3.604 3.463 ( -5.083 0.000 7.638) 9.175 3.463 ( 5.083 0.000 7.638) 9.175 3.641 ( -0.754 0.000 -1.532) 1.708 3.641 ( 0.754 0.000 -1.532) 1.708 3.783 ( -1.573 0.000 2.507) 2.959 3.783 ( 1.573 0.000 2.507) 2.959 4.048 ( -6.238 0.000 -1.622) 6.446 4.048 ( 6.238 0.000 -1.622) 6.446 4.145 ( -4.475 0.000 -1.492) 4.717 4.145 ( 4.475 0.000 -1.492) 4.717 4.469 ( -1.510 0.000 0.119) 1.515 4.469 ( 1.510 0.000 0.119) 1.515 4.526 ( -9.642 0.000 -7.224) 12.048 4.526 ( 9.642 0.000 -7.224) 12.048 4.808 ( -3.397 0.000 -2.125) 4.006 4.808 ( 3.397 0.000 -2.125) 4.006 5.064 ( -1.388 0.000 -1.206) 1.839 5.064 ( 1.388 0.000 -1.206) 1.839 5.447 ( -2.499 0.000 0.586) 2.567 5.447 ( 2.499 0.000 0.586) 2.567 5.470 ( -11.076 0.000 -4.691) 12.029 5.470 ( 11.076 0.000 -4.691) 12.029 5.956 ( -3.549 0.000 3.297) 4.844 5.956 ( 3.549 0.000 3.297) 4.844 6.340 ( -1.734 0.000 -1.132) 2.070 6.340 ( 1.734 0.000 -1.132) 2.070 7.112 ( -0.835 0.000 -3.234) 3.340 7.112 ( 0.835 0.000 -3.234) 3.340 7.188 ( -1.750 0.000 -1.898) 2.582 7.188 ( 1.750 0.000 -1.898) 2.582 8.655 ( -0.433 0.000 0.561) 0.708 8.655 ( 0.433 0.000 0.561) 0.708 8.747 ( -0.884 0.000 0.818) 1.204 8.747 ( 0.884 0.000 0.818) 1.204 9.125 ( -1.332 0.000 -1.218) 1.805 9.125 ( 1.332 0.000 -1.218) 1.805 9.198 ( -1.880 0.000 -0.398) 1.921 9.198 ( 1.880 0.000 -0.398) 1.921 11.182 ( -0.902 0.000 0.474) 1.019 11.182 ( 0.902 0.000 0.474) 1.019 11.258 ( -0.334 0.000 -0.466) 0.573 11.258 ( 0.334 0.000 -0.466) 0.573 11.438 ( -2.772 0.000 -0.040) 2.773 11.438 ( 2.772 0.000 -0.040) 2.773 11.546 ( -2.697 0.000 -0.187) 2.703 11.546 ( 2.697 0.000 -0.187) 2.703 12.812 ( -0.958 0.000 -0.088) 0.962 12.812 ( 0.958 0.000 -0.088) 0.962 12.823 ( -0.822 0.000 -0.270) 0.865 12.823 ( 0.822 0.000 -0.270) 0.865 13.821 ( -0.890 0.000 -0.526) 1.034 13.821 ( 0.890 0.000 -0.526) 1.034 13.850 ( -1.069 0.000 -0.464) 1.165 13.850 ( 1.069 0.000 -0.464) 1.165 14.485 ( -0.924 0.000 0.332) 0.982 14.485 ( 0.924 0.000 0.332) 0.982 14.534 ( -0.737 0.000 0.557) 0.924 14.534 ( 0.737 0.000 0.557) 0.924 24.504 ( -0.098 0.000 -0.124) 0.158 24.504 ( 0.098 0.000 -0.124) 0.158 24.620 ( -0.753 0.000 0.289) 0.807 24.620 ( 0.753 0.000 0.289) 0.807 26.780 ( -2.480 0.000 0.271) 2.495 26.780 ( 2.480 0.000 0.271) 2.495 27.012 ( -1.152 0.000 1.123) 1.608 27.012 ( 1.152 0.000 1.123) 1.608 27.595 ( -4.085 0.000 -3.423) 5.330 27.595 ( 4.085 0.000 -3.423) 5.330 27.836 ( -4.635 0.000 4.939) 6.774 27.836 ( 4.635 0.000 4.939) 6.774 28.536 ( -4.684 0.000 4.983) 6.839 28.536 ( 4.684 0.000 4.983) 6.839 28.986 ( -5.807 0.000 -1.203) 5.931 28.986 ( 5.807 0.000 -1.203) 5.931 ======================= Grid point 40 (16/48) ======================= q-point: ( 0.00 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 0.000 19.149 10.617) 21.895 0.626 ( 0.000 4.467 23.831) 24.246 0.871 ( 0.000 11.615 25.674) 28.179 1.183 ( 0.000 9.863 4.428) 10.811 1.248 ( 0.000 1.451 4.272) 4.511 1.374 ( 0.000 8.050 -5.709) 9.869 1.399 ( 0.000 0.821 3.076) 3.183 1.567 ( 0.000 -1.728 12.141) 12.264 1.591 ( 0.000 3.524 -2.419) 4.275 1.691 ( 0.000 2.899 -1.266) 3.163 1.742 ( 0.000 -0.039 -0.577) 0.578 1.768 ( 0.000 3.857 4.863) 6.207 1.798 ( 0.000 3.555 1.995) 4.077 2.017 ( 0.000 -0.655 3.913) 3.968 2.053 ( 0.000 -2.152 0.151) 2.157 2.159 ( 0.000 3.100 -2.744) 4.140 2.178 ( 0.000 -8.697 -6.579) 10.905 2.233 ( 0.000 0.214 -0.378) 0.435 2.405 ( 0.000 1.671 -5.020) 5.290 2.476 ( 0.000 -4.994 -0.359) 5.007 2.497 ( 0.000 3.405 -4.114) 5.340 2.612 ( 0.000 0.940 -2.381) 2.560 2.656 ( 0.000 2.994 0.007) 2.994 2.661 ( 0.000 -5.447 -3.581) 6.519 2.713 ( 0.000 5.017 -0.711) 5.067 2.784 ( 0.000 -2.296 0.074) 2.298 2.813 ( 0.000 -0.010 -5.132) 5.132 2.904 ( 0.000 -3.740 6.255) 7.288 2.961 ( 0.000 -3.326 0.682) 3.395 3.116 ( 0.000 1.849 -4.079) 4.478 3.201 ( 0.000 1.106 5.060) 5.180 3.317 ( 0.000 2.973 2.373) 3.804 3.344 ( 0.000 -0.431 0.456) 0.628 3.359 ( 0.000 -7.833 14.406) 16.397 3.444 ( 0.000 -0.087 -2.490) 2.492 3.541 ( 0.000 -3.610 3.809) 5.248 3.726 ( 0.000 4.366 -0.464) 4.390 3.758 ( 0.000 0.861 -0.926) 1.264 3.828 ( 0.000 3.653 1.828) 4.085 3.830 ( 0.000 4.948 0.888) 5.027 3.883 ( 0.000 0.988 5.868) 5.951 3.992 ( 0.000 4.840 3.722) 6.106 4.192 ( 0.000 -3.339 2.535) 4.192 4.252 ( 0.000 -4.839 -0.684) 4.888 4.301 ( 0.000 3.752 -1.905) 4.208 4.365 ( 0.000 -1.407 1.114) 1.795 4.514 ( 0.000 1.745 -3.817) 4.197 4.677 ( 0.000 -5.037 -9.733) 10.959 4.712 ( 0.000 -4.701 -5.805) 7.470 4.942 ( 0.000 -9.103 2.326) 9.396 4.989 ( 0.000 -3.630 -0.997) 3.764 5.146 ( 0.000 4.066 -2.147) 4.598 5.341 ( 0.000 -11.963 -1.815) 12.100 5.393 ( 0.000 6.737 -4.743) 8.239 5.439 ( 0.000 15.392 -12.681) 19.943 5.732 ( 0.000 5.258 -1.764) 5.546 5.949 ( 0.000 1.391 4.320) 4.538 6.014 ( 0.000 -1.051 1.557) 1.878 6.145 ( 0.000 -0.080 0.852) 0.856 6.275 ( 0.000 -3.554 3.762) 5.175 7.092 ( 0.000 -0.186 -4.207) 4.212 7.119 ( 0.000 -0.568 -3.407) 3.454 7.162 ( 0.000 -0.425 -0.925) 1.018 7.191 ( 0.000 -0.482 -0.892) 1.014 8.648 ( 0.000 0.120 -0.511) 0.525 8.659 ( 0.000 0.126 0.820) 0.829 8.732 ( 0.000 -0.787 2.332) 2.461 8.734 ( 0.000 -0.500 -1.011) 1.128 9.104 ( 0.000 0.039 -0.866) 0.867 9.141 ( 0.000 -0.244 -0.336) 0.416 9.156 ( 0.000 0.168 -1.459) 1.469 9.248 ( 0.000 -1.703 -0.479) 1.769 11.173 ( 0.000 1.242 0.940) 1.558 11.219 ( 0.000 1.080 -0.414) 1.157 11.266 ( 0.000 0.709 -0.098) 0.715 11.277 ( 0.000 0.820 -0.684) 1.068 11.369 ( 0.000 1.182 0.410) 1.251 11.459 ( 0.000 0.652 -1.195) 1.361 11.547 ( 0.000 1.484 -0.057) 1.485 11.621 ( 0.000 0.166 -0.559) 0.583 12.783 ( 0.000 -0.095 0.019) 0.097 12.795 ( 0.000 -0.172 -0.130) 0.216 12.839 ( 0.000 -0.246 -0.104) 0.267 12.842 ( 0.000 -0.150 -0.459) 0.483 13.798 ( 0.000 -0.019 -0.326) 0.327 13.817 ( 0.000 -0.315 -0.449) 0.549 13.844 ( 0.000 0.071 -0.625) 0.629 13.872 ( 0.000 -0.258 -0.596) 0.649 14.461 ( 0.000 0.155 0.664) 0.682 14.495 ( 0.000 -0.013 -0.036) 0.039 14.521 ( 0.000 -0.159 1.157) 1.168 14.552 ( 0.000 -0.311 0.261) 0.406 24.502 ( 0.000 0.288 -0.114) 0.310 24.509 ( 0.000 0.410 -0.133) 0.431 24.603 ( 0.000 -0.624 0.627) 0.885 24.612 ( 0.000 -1.617 0.886) 1.844 26.729 ( 0.000 1.685 0.518) 1.763 26.832 ( 0.000 1.240 -1.149) 1.690 27.005 ( 0.000 -1.092 0.254) 1.121 27.170 ( 0.000 -4.579 0.816) 4.651 27.317 ( 0.000 1.299 3.824) 4.038 27.523 ( 0.000 -1.596 2.366) 2.854 27.886 ( 0.000 -3.037 -1.823) 3.542 27.990 ( 0.000 -12.481 5.557) 13.663 28.479 ( 0.000 -6.474 8.119) 10.384 28.511 ( 0.000 -0.310 4.834) 4.844 28.800 ( 0.000 -2.803 4.092) 4.960 29.093 ( 0.000 -4.425 -2.310) 4.992 ======================= Grid point 41 (17/48) ======================= q-point: ( 0.25 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 10.481 5.445 8.952) 14.820 0.698 ( 3.432 24.045 6.365) 25.109 0.998 ( -10.174 12.488 5.409) 16.991 1.249 ( 23.779 1.134 19.972) 31.074 1.297 ( -13.765 1.595 -8.365) 16.186 1.370 ( 3.126 6.540 -1.933) 7.502 1.424 ( 5.109 4.934 -1.416) 7.242 1.562 ( 1.860 0.543 5.064) 5.422 1.638 ( 1.461 4.060 5.621) 7.086 1.672 ( 5.432 -0.026 6.588) 8.539 1.742 ( -1.703 3.760 5.817) 7.133 1.835 ( 3.041 3.123 0.608) 4.401 1.853 ( 8.879 -1.655 3.884) 9.831 1.970 ( -4.689 -1.023 4.212) 6.386 2.068 ( 0.939 -1.591 0.099) 1.850 2.125 ( -4.500 3.658 1.046) 5.893 2.129 ( -2.472 -2.519 -0.967) 3.659 2.282 ( 0.701 -6.749 -3.375) 7.578 2.384 ( -4.317 -2.529 -3.711) 6.230 2.431 ( 2.059 1.784 -3.330) 4.303 2.504 ( -2.524 1.808 -1.212) 3.333 2.608 ( -2.980 -0.434 -2.023) 3.628 2.619 ( -0.144 -0.261 -2.272) 2.291 2.640 ( -0.090 4.051 -1.918) 4.483 2.672 ( -2.271 2.082 -1.527) 3.438 2.710 ( -3.255 -0.633 -1.403) 3.600 2.873 ( -0.133 -3.027 0.946) 3.174 2.903 ( 3.197 -1.604 -5.203) 6.314 3.046 ( 3.613 -2.775 1.226) 4.718 3.103 ( 1.350 0.713 1.394) 2.067 3.213 ( 0.897 0.644 4.244) 4.386 3.286 ( -5.164 -5.177 10.323) 12.651 3.308 ( -0.924 2.747 2.160) 3.614 3.359 ( -0.388 -1.744 3.210) 3.673 3.402 ( -2.566 0.191 -1.151) 2.819 3.524 ( -3.139 -3.777 5.758) 7.568 3.701 ( -1.124 4.026 0.372) 4.196 3.726 ( -1.206 4.469 0.178) 4.633 3.813 ( 0.005 4.961 1.512) 5.187 3.838 ( -0.198 2.105 2.182) 3.038 3.986 ( 3.995 4.913 0.334) 6.341 4.040 ( 5.164 -0.686 0.378) 5.223 4.189 ( -4.028 1.468 -2.260) 4.846 4.204 ( -3.358 -3.331 0.499) 4.756 4.295 ( 4.799 -2.551 0.052) 5.435 4.421 ( 2.685 -0.452 0.168) 2.728 4.525 ( 0.863 2.850 -4.491) 5.388 4.637 ( -3.851 -3.457 -9.552) 10.864 4.718 ( 1.248 -4.548 -4.488) 6.511 4.857 ( -4.563 -4.539 0.905) 6.500 5.092 ( 3.892 -5.156 -0.268) 6.466 5.169 ( 3.683 1.951 -3.038) 5.158 5.228 ( -7.135 6.768 -3.223) 10.349 5.362 ( -2.957 -3.621 -4.275) 6.335 5.458 ( 4.731 3.501 0.609) 5.917 5.737 ( -3.875 5.306 -6.402) 9.173 5.905 ( 0.383 0.636 3.837) 3.908 6.014 ( -2.350 -0.823 3.973) 4.688 6.235 ( 5.295 -2.565 -0.712) 5.927 6.295 ( 1.350 -3.987 0.476) 4.236 7.097 ( 0.483 -0.124 -3.833) 3.865 7.125 ( -0.018 -0.288 -2.890) 2.904 7.152 ( 0.214 -0.495 -1.747) 1.829 7.198 ( -0.250 -1.110 -1.262) 1.699 8.649 ( 0.233 0.202 -0.023) 0.309 8.662 ( 0.062 0.177 0.756) 0.779 8.727 ( 0.159 -0.585 0.687) 0.916 8.745 ( 0.191 -1.063 0.625) 1.248 9.106 ( 0.520 0.250 -1.053) 1.200 9.146 ( -0.413 0.066 -0.779) 0.884 9.161 ( 1.106 -0.300 -0.995) 1.518 9.227 ( -1.648 -0.999 -0.184) 1.936 11.179 ( 0.583 1.228 0.813) 1.584 11.211 ( -0.687 1.142 -0.070) 1.335 11.262 ( -0.135 0.655 -0.173) 0.691 11.273 ( -0.389 0.698 -0.569) 0.981 11.395 ( 2.344 1.238 0.307) 2.669 11.477 ( 1.080 0.879 -1.426) 1.994 11.527 ( -1.236 0.999 0.779) 1.770 11.599 ( -2.003 0.183 -0.495) 2.071 12.792 ( 0.745 -0.128 0.014) 0.756 12.802 ( 0.682 -0.195 -0.200) 0.737 12.830 ( -0.774 -0.241 -0.064) 0.813 12.836 ( -0.602 -0.201 -0.392) 0.746 13.804 ( 0.643 0.002 -0.386) 0.750 13.826 ( 0.814 -0.280 -0.487) 0.989 13.838 ( -0.602 0.055 -0.556) 0.822 13.865 ( -0.690 -0.264 -0.567) 0.931 14.469 ( 0.722 0.150 0.601) 0.951 14.497 ( -0.053 0.031 -0.073) 0.096 14.521 ( 0.095 -0.285 0.983) 1.028 14.545 ( -0.625 -0.321 0.321) 0.773 24.504 ( 0.155 0.307 -0.102) 0.359 24.509 ( -0.014 0.396 -0.117) 0.413 24.601 ( 0.216 -0.746 0.879) 1.173 24.618 ( -0.006 -1.273 0.071) 1.275 26.748 ( 1.802 1.596 0.503) 2.459 26.827 ( -0.816 1.159 -0.768) 1.612 27.001 ( -0.225 -0.842 0.376) 0.949 27.063 ( -4.788 -1.092 2.957) 5.733 27.463 ( 8.058 -0.533 -2.464) 8.443 27.562 ( 3.304 -2.129 2.246) 4.527 27.827 ( -4.423 -2.523 -2.165) 5.534 27.904 ( -6.697 -8.300 9.232) 14.106 28.456 ( 2.156 0.331 4.007) 4.562 28.568 ( 0.210 -3.027 4.957) 5.812 28.839 ( 3.963 -3.663 2.018) 5.761 29.049 ( -4.154 -4.340 -2.299) 6.432 ======================= Grid point 42 (18/48) ======================= q-point: (-0.50 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -4.743 16.349 4.965) 17.732 0.794 ( 4.743 16.349 4.965) 17.732 0.940 ( -17.528 5.970 -5.551) 19.331 0.940 ( 17.528 5.970 -5.551) 19.331 1.419 ( -1.902 7.071 -3.819) 8.258 1.419 ( 1.902 7.071 -3.819) 8.258 1.601 ( -5.133 -3.064 3.810) 7.089 1.601 ( 5.133 -3.064 3.810) 7.089 1.690 ( -2.880 1.379 4.971) 5.908 1.690 ( 2.880 1.379 4.971) 5.908 1.814 ( -11.529 2.256 14.619) 18.754 1.814 ( 11.529 2.256 14.619) 18.754 1.933 ( -7.746 4.270 1.621) 8.992 1.933 ( 7.746 4.270 1.621) 8.992 2.085 ( -3.241 -3.389 2.046) 5.116 2.085 ( 3.241 -3.389 2.046) 5.116 2.146 ( -9.542 -1.657 1.952) 9.880 2.146 ( 9.542 -1.657 1.952) 9.880 2.426 ( -4.331 -2.070 -4.160) 6.352 2.426 ( 4.331 -2.070 -4.160) 6.352 2.494 ( -4.837 1.227 -2.845) 5.744 2.494 ( 4.837 1.227 -2.845) 5.744 2.638 ( -1.270 1.491 -2.423) 3.116 2.638 ( 1.270 1.491 -2.423) 3.116 2.663 ( -1.725 0.819 -1.108) 2.208 2.663 ( 1.725 0.819 -1.108) 2.208 2.898 ( -2.252 -0.541 -7.585) 7.930 2.898 ( 2.252 -0.541 -7.585) 7.930 3.136 ( -4.839 -5.256 10.469) 12.675 3.136 ( 4.839 -5.256 10.469) 12.675 3.210 ( -2.395 -0.594 1.310) 2.794 3.210 ( 2.395 -0.594 1.310) 2.794 3.297 ( -1.287 2.340 1.186) 2.922 3.297 ( 1.287 2.340 1.186) 2.922 3.440 ( -4.141 -1.710 4.211) 6.148 3.440 ( 4.141 -1.710 4.211) 6.148 3.703 ( -0.946 5.164 0.576) 5.282 3.703 ( 0.946 5.164 0.576) 5.282 3.821 ( -0.918 3.737 2.167) 4.416 3.821 ( 0.918 3.737 2.167) 4.416 4.080 ( -5.170 2.928 -1.284) 6.078 4.080 ( 5.170 2.928 -1.284) 6.078 4.131 ( -3.581 -1.148 -0.696) 3.825 4.131 ( 3.581 -1.148 -0.696) 3.825 4.417 ( -4.182 -4.782 -0.600) 6.381 4.417 ( 4.182 -4.782 -0.600) 6.381 4.555 ( -2.915 2.220 -7.322) 8.188 4.555 ( 2.915 2.220 -7.322) 8.188 4.771 ( -3.799 -3.351 -1.501) 5.284 4.771 ( 3.799 -3.351 -1.501) 5.284 5.133 ( -2.297 3.674 -1.034) 4.455 5.133 ( 2.297 3.674 -1.034) 4.455 5.282 ( -5.176 -6.611 -2.633) 8.800 5.282 ( 5.176 -6.611 -2.633) 8.800 5.597 ( -8.213 5.254 -2.942) 10.184 5.597 ( 8.213 5.254 -2.942) 10.184 5.952 ( -3.247 -0.287 3.674) 4.912 5.952 ( 3.247 -0.287 3.674) 4.912 6.300 ( -1.301 -3.862 -0.463) 4.101 6.300 ( 1.301 -3.862 -0.463) 4.101 7.111 ( -0.862 -0.027 -3.090) 3.208 7.111 ( 0.862 -0.027 -3.090) 3.208 7.177 ( -1.568 -1.058 -1.727) 2.561 7.177 ( 1.568 -1.058 -1.727) 2.561 8.657 ( -0.428 0.255 0.565) 0.754 8.657 ( 0.428 0.255 0.565) 0.754 8.738 ( -0.689 -0.892 0.724) 1.340 8.738 ( 0.689 -0.892 0.724) 1.340 9.127 ( -1.263 0.204 -1.176) 1.738 9.127 ( 1.263 0.204 -1.176) 1.738 9.192 ( -1.744 -0.540 -0.421) 1.874 9.192 ( 1.744 -0.540 -0.421) 1.874 11.194 ( -0.886 1.199 0.456) 1.559 11.194 ( 0.886 1.199 0.456) 1.559 11.265 ( -0.336 0.609 -0.395) 0.799 11.265 ( 0.336 0.609 -0.395) 0.799 11.451 ( -2.867 1.336 -0.142) 3.166 11.451 ( 2.867 1.336 -0.142) 3.166 11.549 ( -2.655 0.227 -0.157) 2.670 11.549 ( 2.655 0.227 -0.157) 2.670 12.810 ( -0.922 -0.185 -0.071) 0.943 12.810 ( 0.922 -0.185 -0.071) 0.943 12.821 ( -0.813 -0.231 -0.245) 0.880 12.821 ( 0.813 -0.231 -0.245) 0.880 13.821 ( -0.905 0.040 -0.521) 1.045 13.821 ( 0.905 0.040 -0.521) 1.045 13.847 ( -1.075 -0.274 -0.484) 1.210 13.847 ( 1.075 -0.274 -0.484) 1.210 14.486 ( -0.901 0.128 0.355) 0.977 14.486 ( 0.901 0.128 0.355) 0.977 14.530 ( -0.747 -0.345 0.542) 0.985 14.530 ( 0.747 -0.345 0.542) 0.985 24.507 ( -0.123 0.353 -0.094) 0.386 24.507 ( 0.123 0.353 -0.094) 0.386 24.610 ( -0.593 -0.915 0.352) 1.146 24.610 ( 0.593 -0.915 0.352) 1.146 26.793 ( -2.326 1.330 0.224) 2.688 26.793 ( 2.326 1.330 0.224) 2.688 27.008 ( -1.199 -0.502 0.931) 1.599 27.008 ( 1.199 -0.502 0.931) 1.599 27.584 ( -3.119 -1.052 -2.238) 3.980 27.584 ( 3.119 -1.052 -2.238) 3.980 27.792 ( -2.825 -4.033 4.846) 6.909 27.792 ( 2.825 -4.033 4.846) 6.909 28.526 ( -3.584 -0.553 4.467) 5.754 28.526 ( 3.584 -0.553 4.467) 5.754 28.943 ( -5.801 -4.157 -1.271) 7.249 28.943 ( 5.801 -4.157 -1.271) 7.249 ======================= Grid point 45 (19/48) ======================= q-point: ( 0.00 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 0.000 8.089 18.961) 20.614 0.847 ( 0.000 9.090 21.402) 23.252 1.132 ( 0.000 6.094 8.854) 10.748 1.293 ( 0.000 4.596 -1.130) 4.733 1.318 ( 0.000 -0.336 15.025) 15.028 1.497 ( 0.000 11.660 1.212) 11.723 1.510 ( 0.000 7.297 1.150) 7.387 1.597 ( 0.000 3.062 -4.759) 5.659 1.644 ( 0.000 1.623 0.342) 1.659 1.793 ( 0.000 7.088 -1.984) 7.360 1.807 ( 0.000 7.962 -0.160) 7.964 1.870 ( 0.000 7.116 3.405) 7.889 1.876 ( 0.000 3.963 2.236) 4.550 1.944 ( 0.000 -8.720 -4.984) 10.044 2.005 ( 0.000 -0.868 4.483) 4.566 2.046 ( 0.000 -4.463 0.882) 4.549 2.179 ( 0.000 -1.294 -1.270) 1.813 2.257 ( 0.000 2.184 -5.732) 6.133 2.421 ( 0.000 -0.438 0.659) 0.791 2.425 ( 0.000 -0.713 -7.014) 7.051 2.524 ( 0.000 -1.312 -3.481) 3.720 2.544 ( 0.000 -5.188 -0.926) 5.270 2.652 ( 0.000 2.593 -3.011) 3.974 2.702 ( 0.000 0.145 0.330) 0.361 2.764 ( 0.000 2.673 4.101) 4.895 2.783 ( 0.000 -2.559 -2.582) 3.635 2.802 ( 0.000 0.936 5.355) 5.436 2.856 ( 0.000 1.428 -1.607) 2.150 2.894 ( 0.000 -3.223 2.190) 3.896 3.166 ( 0.000 3.089 -1.607) 3.482 3.193 ( 0.000 -2.708 7.437) 7.914 3.257 ( 0.000 -2.953 10.530) 10.936 3.340 ( 0.000 0.087 -2.401) 2.402 3.376 ( 0.000 2.278 1.635) 2.804 3.434 ( 0.000 -1.044 -1.931) 2.195 3.471 ( 0.000 -3.171 1.584) 3.545 3.779 ( 0.000 1.859 0.696) 1.985 3.818 ( 0.000 3.498 1.533) 3.819 3.887 ( 0.000 4.238 3.390) 5.427 3.897 ( 0.000 1.545 4.560) 4.814 3.953 ( 0.000 6.302 3.412) 7.167 4.129 ( 0.000 -3.020 1.636) 3.435 4.131 ( 0.000 8.562 -1.133) 8.636 4.201 ( 0.000 -1.142 -2.641) 2.877 4.321 ( 0.000 -2.927 1.250) 3.182 4.414 ( 0.000 6.949 -2.084) 7.255 4.554 ( 0.000 -7.057 -6.669) 9.710 4.564 ( 0.000 3.719 -4.077) 5.518 4.599 ( 0.000 -7.260 -4.384) 8.481 4.742 ( 0.000 -10.433 0.461) 10.443 4.890 ( 0.000 -6.420 -2.025) 6.732 5.087 ( 0.000 -12.798 -3.016) 13.149 5.246 ( 0.000 4.874 -1.471) 5.091 5.424 ( 0.000 -0.058 1.400) 1.401 5.686 ( 0.000 7.512 -13.134) 15.131 5.800 ( 0.000 1.722 -1.130) 2.060 5.993 ( 0.000 3.077 -0.316) 3.093 6.000 ( 0.000 0.043 2.389) 2.390 6.141 ( 0.000 -0.500 -0.765) 0.914 6.194 ( 0.000 -4.436 4.925) 6.628 7.089 ( 0.000 -0.143 -3.784) 3.786 7.106 ( 0.000 -0.671 -3.135) 3.206 7.155 ( 0.000 -0.204 -1.246) 1.263 7.179 ( 0.000 -0.742 -1.009) 1.253 8.652 ( 0.000 0.301 -0.658) 0.724 8.662 ( 0.000 0.153 0.538) 0.560 8.718 ( 0.000 -0.567 1.790) 1.878 8.722 ( 0.000 -0.670 -0.482) 0.825 9.108 ( 0.000 0.307 -0.904) 0.954 9.135 ( 0.000 -0.429 -0.505) 0.662 9.162 ( 0.000 0.461 -1.286) 1.366 9.218 ( 0.000 -1.383 -0.277) 1.410 11.204 ( 0.000 1.837 0.813) 2.009 11.244 ( 0.000 1.374 -0.444) 1.444 11.276 ( 0.000 0.284 0.285) 0.402 11.292 ( 0.000 0.591 -0.482) 0.762 11.402 ( 0.000 2.017 0.257) 2.034 11.469 ( 0.000 0.257 -0.656) 0.705 11.577 ( 0.000 1.506 -0.478) 1.580 11.623 ( 0.000 0.008 -0.427) 0.427 12.782 ( 0.000 -0.051 0.008) 0.052 12.791 ( 0.000 -0.261 -0.125) 0.289 12.835 ( 0.000 -0.143 -0.232) 0.272 12.839 ( 0.000 -0.205 -0.403) 0.452 13.798 ( 0.000 0.027 -0.389) 0.390 13.810 ( 0.000 -0.359 -0.500) 0.615 13.847 ( 0.000 0.172 -0.566) 0.591 13.866 ( 0.000 -0.399 -0.554) 0.683 14.466 ( 0.000 0.336 0.642) 0.724 14.493 ( 0.000 -0.295 0.174) 0.342 14.520 ( 0.000 0.069 0.857) 0.859 14.544 ( 0.000 -0.492 0.244) 0.549 24.511 ( 0.000 0.632 0.029) 0.632 24.520 ( 0.000 0.796 -0.074) 0.799 24.580 ( 0.000 -1.590 1.022) 1.890 24.586 ( 0.000 -1.067 0.472) 1.166 26.776 ( 0.000 3.019 0.469) 3.055 26.867 ( 0.000 2.324 -0.984) 2.524 26.973 ( 0.000 -2.193 0.679) 2.296 27.077 ( 0.000 -4.509 2.963) 5.396 27.354 ( 0.000 2.416 3.347) 4.128 27.494 ( 0.000 -1.393 2.009) 2.445 27.784 ( 0.000 -7.380 10.435) 12.781 27.809 ( 0.000 -4.503 -0.268) 4.511 28.470 ( 0.000 3.057 -0.841) 3.171 28.509 ( 0.000 0.255 2.992) 3.003 28.738 ( 0.000 -3.169 3.557) 4.764 28.975 ( 0.000 -7.380 -2.266) 7.720 ======================= Grid point 46 (20/48) ======================= q-point: ( 0.25 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 7.391 9.421 7.813) 14.298 1.084 ( 5.099 13.002 8.935) 16.579 1.227 ( -1.651 8.804 5.473) 10.498 1.272 ( 13.417 -0.553 8.975) 16.152 1.362 ( -6.096 3.387 -3.068) 7.619 1.474 ( 3.381 6.583 3.841) 8.339 1.536 ( 2.366 8.393 0.905) 8.767 1.594 ( -0.570 0.937 -2.756) 2.966 1.708 ( 7.429 1.743 9.615) 12.275 1.784 ( -0.793 8.613 2.084) 8.897 1.806 ( -0.127 4.459 -1.069) 4.587 1.857 ( 1.892 3.762 4.710) 6.318 1.916 ( 3.131 5.257 1.397) 6.276 1.940 ( -2.736 -3.141 1.757) 4.521 2.002 ( 1.082 -3.632 1.060) 3.936 2.055 ( 0.821 -3.720 1.098) 3.965 2.177 ( -0.568 -1.989 -2.682) 3.387 2.217 ( -4.867 2.587 -1.915) 5.835 2.351 ( -2.803 -0.685 -3.177) 4.292 2.467 ( 2.361 0.833 -3.479) 4.286 2.497 ( -3.503 -2.842 0.693) 4.563 2.547 ( 0.171 -3.903 -3.532) 5.266 2.624 ( -2.425 0.383 -0.641) 2.538 2.669 ( -3.926 -0.687 -1.618) 4.301 2.737 ( -0.616 4.853 -1.251) 5.049 2.764 ( -1.992 3.966 0.654) 4.486 2.816 ( 2.396 -2.053 0.195) 3.162 2.889 ( 4.049 -0.055 -1.869) 4.459 2.970 ( 4.068 -4.356 2.907) 6.631 3.114 ( -4.710 0.836 3.045) 5.670 3.178 ( -1.503 -3.744 4.613) 6.128 3.226 ( -2.369 -1.997 7.959) 8.540 3.335 ( 0.083 -0.003 -0.787) 0.791 3.366 ( -0.746 1.625 0.698) 1.919 3.406 ( -1.679 0.473 -1.241) 2.141 3.461 ( -1.505 -2.295 2.016) 3.405 3.774 ( 1.097 3.857 1.597) 4.316 3.836 ( -0.285 6.422 -0.201) 6.431 3.896 ( 1.723 3.999 2.467) 5.005 3.935 ( -0.662 6.631 1.816) 6.907 3.995 ( 5.689 -1.893 4.817) 7.691 4.121 ( -0.010 6.790 -1.102) 6.879 4.155 ( -0.081 -1.731 -1.123) 2.065 4.189 ( 0.311 -2.049 -1.155) 2.373 4.269 ( -3.164 -0.024 1.243) 3.399 4.387 ( -2.994 -3.361 -0.428) 4.522 4.565 ( 1.180 -0.197 -6.700) 6.806 4.584 ( -0.540 -3.389 -6.330) 7.201 4.626 ( 3.949 -1.216 -2.617) 4.891 4.733 ( -0.685 -7.478 -0.057) 7.510 4.940 ( 3.828 -7.965 -1.608) 8.982 5.069 ( -1.858 -12.002 -2.521) 12.404 5.270 ( 2.723 6.182 -2.095) 7.072 5.487 ( 5.276 1.178 -1.256) 5.550 5.551 ( -8.799 9.567 -6.316) 14.451 5.797 ( -3.162 0.752 -5.306) 6.223 5.937 ( -1.488 2.841 2.350) 3.976 6.004 ( -1.777 0.116 4.255) 4.612 6.175 ( 2.294 -3.438 -0.618) 4.179 6.204 ( 0.592 -5.095 2.573) 5.739 7.095 ( 0.624 -0.044 -3.422) 3.479 7.116 ( 0.771 -0.564 -2.796) 2.954 7.143 ( -0.706 -0.260 -1.621) 1.787 7.175 ( -0.640 -1.149 -1.144) 1.743 8.656 ( 0.364 0.417 -0.114) 0.565 8.666 ( 0.252 0.282 0.590) 0.701 8.714 ( -0.168 -0.728 0.778) 1.079 8.724 ( -0.078 -1.036 0.447) 1.131 9.113 ( 0.658 0.467 -1.003) 1.288 9.146 ( 0.719 -0.282 -0.516) 0.929 9.157 ( -0.221 0.142 -1.230) 1.258 9.206 ( -1.103 -1.134 -0.341) 1.618 11.210 ( 0.543 1.803 0.702) 2.010 11.239 ( -0.543 1.573 -0.127) 1.669 11.272 ( -0.136 0.273 0.116) 0.326 11.286 ( -0.526 0.498 -0.386) 0.821 11.427 ( 2.366 1.987 0.173) 3.094 11.491 ( 1.845 0.416 -0.827) 2.064 11.552 ( -2.124 1.457 0.090) 2.577 11.602 ( -1.987 -0.001 -0.384) 2.024 12.789 ( 0.691 -0.083 0.007) 0.696 12.798 ( 0.655 -0.274 -0.172) 0.730 12.826 ( -0.787 -0.146 -0.106) 0.808 12.832 ( -0.661 -0.252 -0.356) 0.792 13.805 ( 0.691 0.061 -0.428) 0.815 13.819 ( 0.841 -0.373 -0.515) 1.054 13.840 ( -0.651 0.156 -0.539) 0.860 13.859 ( -0.698 -0.403 -0.548) 0.975 14.473 ( 0.709 0.328 0.588) 0.978 14.497 ( 0.287 -0.094 0.077) 0.311 14.516 ( -0.279 -0.180 0.867) 0.928 14.537 ( -0.655 -0.510 0.300) 0.883 24.514 ( 0.202 0.662 0.025) 0.693 24.520 ( -0.047 0.785 -0.051) 0.788 24.580 ( 0.209 -1.287 0.795) 1.527 24.590 ( 0.125 -1.436 0.278) 1.467 26.792 ( 1.567 2.883 0.381) 3.304 26.861 ( -0.811 2.310 -0.607) 2.523 26.974 ( 0.257 -1.951 0.411) 2.010 27.031 ( -2.856 -2.217 2.009) 4.136 27.454 ( 7.310 -0.037 1.014) 7.380 27.526 ( 2.812 -1.427 1.915) 3.689 27.746 ( -3.186 -5.827 7.203) 9.797 27.768 ( -3.720 -4.468 1.511) 6.007 28.486 ( 2.010 2.743 0.659) 3.464 28.543 ( 1.493 0.543 2.834) 3.249 28.756 ( 2.352 -4.538 1.728) 5.396 28.935 ( -3.833 -7.113 -2.238) 8.384 ======================= Grid point 47 (21/48) ======================= q-point: (-0.50 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -14.165 6.539 -2.711) 15.835 0.970 ( 14.165 6.539 -2.711) 15.835 1.224 ( -2.268 15.894 3.562) 16.446 1.224 ( 2.268 15.894 3.562) 16.446 1.503 ( -6.584 -4.137 0.027) 7.776 1.503 ( 6.584 -4.137 0.027) 7.776 1.582 ( -0.205 6.904 1.632) 7.097 1.582 ( 0.205 6.904 1.632) 7.097 1.773 ( -0.777 5.894 4.024) 7.179 1.773 ( 0.777 5.894 4.024) 7.179 1.843 ( -4.541 0.456 6.541) 7.975 1.843 ( 4.541 0.456 6.541) 7.975 1.995 ( -3.510 -3.175 4.424) 6.479 1.995 ( 3.510 -3.175 4.424) 6.479 2.041 ( -8.642 5.042 2.091) 10.222 2.041 ( 8.642 5.042 2.091) 10.222 2.112 ( -5.215 -1.652 0.750) 5.521 2.112 ( 5.215 -1.652 0.750) 5.521 2.384 ( -5.101 -2.039 -1.761) 5.769 2.384 ( 5.101 -2.039 -1.761) 5.769 2.528 ( -2.990 1.166 -2.709) 4.200 2.528 ( 2.990 1.166 -2.709) 4.200 2.597 ( -2.144 -2.826 -2.324) 4.240 2.597 ( 2.144 -2.826 -2.324) 4.240 2.739 ( -0.517 4.318 -2.821) 5.183 2.739 ( 0.517 4.318 -2.821) 5.183 2.898 ( -4.001 0.429 -2.408) 4.690 2.898 ( 4.001 0.429 -2.408) 4.690 3.035 ( -2.534 -4.317 6.062) 7.862 3.035 ( 2.534 -4.317 6.062) 7.862 3.173 ( -2.072 -3.215 3.165) 4.964 3.173 ( 2.072 -3.215 3.165) 4.964 3.348 ( -1.061 2.146 0.370) 2.422 3.348 ( 1.061 2.146 0.370) 2.422 3.414 ( -2.422 -0.662 1.156) 2.764 3.414 ( 2.422 -0.662 1.156) 2.764 3.810 ( -1.927 5.762 1.268) 6.207 3.810 ( 1.927 5.762 1.268) 6.207 3.921 ( -0.723 6.142 2.084) 6.526 3.921 ( 0.723 6.142 2.084) 6.526 4.097 ( -4.041 -1.588 0.237) 4.348 4.097 ( 4.041 -1.588 0.237) 4.348 4.155 ( -2.951 3.792 -1.088) 4.926 4.155 ( 2.951 3.792 -1.088) 4.926 4.303 ( -4.745 -6.320 0.648) 7.930 4.303 ( 4.745 -6.320 0.648) 7.930 4.577 ( -0.435 -1.809 -6.516) 6.776 4.577 ( 0.435 -1.809 -6.516) 6.776 4.702 ( -2.850 -2.103 -1.505) 3.849 4.702 ( 2.850 -2.103 -1.505) 3.849 5.014 ( -3.360 -9.962 -1.809) 10.668 5.014 ( 3.360 -9.962 -1.809) 10.668 5.367 ( -6.999 9.072 -3.541) 11.993 5.367 ( 6.999 9.072 -3.541) 11.993 5.658 ( -8.979 0.899 -3.849) 9.811 5.658 ( 8.979 0.899 -3.849) 9.811 5.956 ( -2.367 1.104 4.191) 4.938 5.956 ( 2.367 1.104 4.191) 4.938 6.205 ( -0.651 -5.489 0.666) 5.567 6.205 ( 0.651 -5.489 0.666) 5.567 7.112 ( -0.934 0.136 -2.734) 2.892 7.112 ( 0.934 0.136 -2.734) 2.892 7.153 ( -1.308 -1.240 -1.647) 2.441 7.153 ( 1.308 -1.240 -1.647) 2.441 8.665 ( -0.408 0.528 0.552) 0.866 8.665 ( 0.408 0.528 0.552) 0.866 8.717 ( -0.431 -1.148 0.544) 1.341 8.717 ( 0.431 -1.148 0.544) 1.341 9.133 ( -1.155 0.492 -1.072) 1.650 9.133 ( 1.155 0.492 -1.072) 1.650 9.178 ( -1.490 -0.824 -0.534) 1.784 9.178 ( 1.490 -0.824 -0.534) 1.784 11.224 ( -0.828 1.730 0.386) 1.957 11.224 ( 0.828 1.730 0.386) 1.957 11.275 ( -0.421 0.360 -0.188) 0.585 11.275 ( 0.421 0.360 -0.188) 0.585 11.485 ( -2.900 1.950 -0.245) 3.503 11.485 ( 2.900 1.950 -0.245) 3.503 11.552 ( -2.583 -0.016 -0.103) 2.586 11.552 ( 2.583 -0.016 -0.103) 2.586 12.807 ( -0.885 -0.122 -0.070) 0.896 12.807 ( 0.885 -0.122 -0.070) 0.896 12.815 ( -0.831 -0.304 -0.200) 0.907 12.815 ( 0.831 -0.304 -0.200) 0.907 13.822 ( -0.946 0.124 -0.513) 1.083 13.822 ( 0.946 0.124 -0.513) 1.083 13.840 ( -1.072 -0.402 -0.514) 1.255 13.840 ( 1.072 -0.402 -0.514) 1.255 14.491 ( -0.869 0.316 0.391) 1.004 14.491 ( 0.869 0.316 0.391) 1.004 14.521 ( -0.779 -0.564 0.501) 1.084 14.521 ( 0.779 -0.564 0.501) 1.084 24.518 ( -0.185 0.733 -0.003) 0.756 24.518 ( 0.185 0.733 -0.003) 0.756 24.587 ( -0.367 -1.364 0.394) 1.466 24.587 ( 0.367 -1.364 0.394) 1.466 26.831 ( -1.990 2.532 0.098) 3.221 26.831 ( 1.990 2.532 0.098) 3.221 26.989 ( -1.322 -1.526 0.495) 2.079 26.989 ( 1.322 -1.526 0.495) 2.079 27.563 ( -1.447 -0.762 0.359) 1.675 27.563 ( 1.447 -0.762 0.359) 1.675 27.701 ( -0.771 -4.865 4.061) 6.384 27.701 ( 0.771 -4.865 4.061) 6.384 28.534 ( -2.057 1.781 2.673) 3.814 28.534 ( 2.057 1.781 2.673) 3.814 28.838 ( -5.180 -6.361 -1.344) 8.313 28.838 ( 5.180 -6.361 -1.344) 8.313 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.00 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 0.000 8.845 14.086) 16.633 1.008 ( 0.000 5.667 16.941) 17.863 1.113 ( 0.000 -2.832 14.662) 14.933 1.213 ( 0.000 -7.833 19.803) 21.296 1.419 ( 0.000 7.911 -6.811) 10.439 1.569 ( 0.000 -5.763 -9.894) 11.450 1.653 ( 0.000 3.492 -0.558) 3.536 1.659 ( 0.000 0.866 -1.138) 1.430 1.761 ( 0.000 11.220 0.695) 11.241 1.826 ( 0.000 0.685 1.966) 2.082 1.911 ( 0.000 0.010 -0.621) 0.621 1.913 ( 0.000 2.631 1.440) 2.999 1.932 ( 0.000 -4.266 3.025) 5.230 1.955 ( 0.000 -4.088 1.155) 4.248 1.992 ( 0.000 7.922 0.035) 7.922 2.078 ( 0.000 4.165 -0.153) 4.168 2.168 ( 0.000 6.065 2.089) 6.415 2.302 ( 0.000 2.949 -10.305) 10.718 2.355 ( 0.000 -6.130 -8.739) 10.674 2.408 ( 0.000 -8.306 -0.871) 8.351 2.449 ( 0.000 2.606 1.033) 2.803 2.498 ( 0.000 -2.159 -0.419) 2.199 2.696 ( 0.000 1.372 -3.584) 3.837 2.701 ( 0.000 0.296 -1.311) 1.344 2.748 ( 0.000 -0.499 -0.061) 0.503 2.764 ( 0.000 -1.822 4.752) 5.089 2.822 ( 0.000 1.493 3.449) 3.758 2.844 ( 0.000 -1.635 4.470) 4.760 2.960 ( 0.000 6.974 1.976) 7.249 3.096 ( 0.000 -6.589 7.539) 10.013 3.217 ( 0.000 1.535 0.697) 1.686 3.228 ( 0.000 -0.402 5.345) 5.360 3.354 ( 0.000 1.502 -2.278) 2.729 3.388 ( 0.000 -1.284 -0.105) 1.289 3.415 ( 0.000 -0.277 -2.380) 2.396 3.425 ( 0.000 -1.484 -0.767) 1.670 3.822 ( 0.000 1.893 4.590) 4.965 3.841 ( 0.000 -0.114 5.911) 5.912 3.951 ( 0.000 4.432 2.666) 5.173 4.014 ( 0.000 7.363 0.660) 7.393 4.052 ( 0.000 -5.056 2.158) 5.497 4.069 ( 0.000 4.450 1.333) 4.646 4.190 ( 0.000 -1.023 -3.706) 3.844 4.194 ( 0.000 -3.743 -2.098) 4.291 4.358 ( 0.000 8.880 -0.425) 8.891 4.434 ( 0.000 -4.331 -2.822) 5.169 4.435 ( 0.000 -5.045 0.091) 5.046 4.535 ( 0.000 -6.257 -2.686) 6.809 4.598 ( 0.000 4.553 -2.220) 5.066 4.671 ( 0.000 7.338 -4.367) 8.539 4.748 ( 0.000 -8.000 -2.824) 8.484 4.850 ( 0.000 -11.031 -3.703) 11.636 5.336 ( 0.000 4.102 -0.310) 4.114 5.400 ( 0.000 -2.336 0.913) 2.508 5.775 ( 0.000 2.638 -5.435) 6.041 5.807 ( 0.000 -0.749 -2.017) 2.152 6.023 ( 0.000 2.218 1.735) 2.816 6.049 ( 0.000 1.558 -4.119) 4.403 6.117 ( 0.000 -2.638 5.271) 5.894 6.122 ( 0.000 -1.406 -0.964) 1.704 7.088 ( 0.000 0.140 -3.331) 3.334 7.095 ( 0.000 -0.484 -3.075) 3.113 7.155 ( 0.000 0.270 -1.344) 1.370 7.165 ( 0.000 -0.660 -1.201) 1.371 8.659 ( 0.000 0.340 -0.598) 0.687 8.663 ( 0.000 -0.068 -0.077) 0.103 8.710 ( 0.000 -0.224 1.265) 1.285 8.711 ( 0.000 -0.329 0.432) 0.543 9.115 ( 0.000 0.474 -0.848) 0.972 9.125 ( 0.000 -0.511 -0.694) 0.862 9.174 ( 0.000 0.819 -1.032) 1.318 9.193 ( 0.000 -1.125 -0.675) 1.312 11.238 ( 0.000 1.540 0.557) 1.637 11.258 ( 0.000 -0.306 -0.022) 0.307 11.284 ( 0.000 0.736 0.191) 0.761 11.296 ( 0.000 -0.266 -0.230) 0.352 11.440 ( 0.000 1.789 0.058) 1.790 11.465 ( 0.000 -0.735 -0.221) 0.767 11.603 ( 0.000 1.115 -0.382) 1.179 11.618 ( 0.000 -0.511 -0.342) 0.615 12.782 ( 0.000 0.101 -0.027) 0.104 12.786 ( 0.000 -0.234 -0.079) 0.247 12.834 ( 0.000 -0.001 -0.304) 0.304 12.835 ( 0.000 -0.138 -0.347) 0.374 13.799 ( 0.000 0.147 -0.463) 0.486 13.803 ( 0.000 -0.286 -0.511) 0.585 13.851 ( 0.000 0.293 -0.517) 0.594 13.858 ( 0.000 -0.393 -0.516) 0.649 14.474 ( 0.000 0.500 0.587) 0.771 14.484 ( 0.000 -0.538 0.461) 0.709 14.525 ( 0.000 0.407 0.473) 0.624 14.534 ( 0.000 -0.536 0.292) 0.610 24.527 ( 0.000 0.997 0.251) 1.028 24.538 ( 0.000 0.901 0.017) 0.901 24.552 ( 0.000 -1.150 0.682) 1.338 24.563 ( 0.000 -1.206 0.293) 1.241 26.841 ( 0.000 3.576 0.417) 3.601 26.901 ( 0.000 -1.215 -0.442) 1.293 26.940 ( 0.000 1.183 0.848) 1.455 26.999 ( 0.000 -3.643 1.241) 3.849 27.407 ( 0.000 2.937 2.936) 4.153 27.460 ( 0.000 -2.282 2.425) 3.330 27.703 ( 0.000 -1.084 6.084) 6.180 27.729 ( 0.000 -3.248 2.303) 3.982 28.524 ( 0.000 1.125 0.501) 1.232 28.530 ( 0.000 1.529 -2.742) 3.139 28.715 ( 0.000 2.242 2.333) 3.236 28.824 ( 0.000 -7.646 -1.169) 7.735 ======================= Grid point 51 (23/48) ======================= q-point: ( 0.25 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 6.013 11.292 7.068) 14.616 1.129 ( 6.180 -9.875 7.233) 13.712 1.259 ( 6.773 6.791 10.939) 14.548 1.355 ( 6.720 -0.847 11.127) 13.027 1.425 ( 3.228 5.813 -1.327) 6.780 1.548 ( -1.044 -2.923 -5.592) 6.396 1.625 ( 0.497 1.399 3.662) 3.952 1.674 ( 1.818 1.474 1.032) 2.558 1.752 ( -0.496 8.781 2.061) 9.033 1.820 ( -1.377 0.696 2.050) 2.566 1.882 ( -1.203 -1.184 1.470) 2.238 1.914 ( -0.974 -4.235 1.914) 4.748 1.940 ( 1.726 2.951 -0.658) 3.482 1.981 ( 1.934 -2.702 0.294) 3.336 1.998 ( 0.533 6.345 0.518) 6.388 2.099 ( 1.608 1.196 0.295) 2.026 2.143 ( -1.745 8.533 1.609) 8.857 2.282 ( -2.065 3.054 -6.689) 7.638 2.341 ( -2.255 -1.362 -5.376) 5.987 2.374 ( -2.340 -8.847 1.004) 9.206 2.467 ( 2.449 -0.240 -3.269) 4.092 2.492 ( 0.048 -2.049 -0.037) 2.050 2.633 ( -4.270 0.866 0.048) 4.358 2.656 ( -4.687 -1.094 -2.364) 5.363 2.799 ( 2.430 1.373 0.986) 2.960 2.814 ( 3.011 0.693 4.351) 5.336 2.819 ( 1.140 2.162 0.975) 2.632 2.865 ( 1.402 -2.944 2.855) 4.334 2.957 ( 0.864 4.205 -0.381) 4.310 3.070 ( -1.739 -6.400 4.376) 7.946 3.146 ( -6.284 2.036 3.041) 7.273 3.190 ( -4.078 -2.032 4.303) 6.267 3.347 ( 0.496 1.148 -2.741) 3.012 3.370 ( -0.097 -0.868 -1.461) 1.702 3.417 ( -0.447 0.607 -0.817) 1.111 3.434 ( -0.397 -0.937 0.053) 1.019 3.858 ( 3.463 4.360 3.511) 6.582 3.920 ( 5.294 -0.924 3.368) 6.343 3.979 ( 2.411 4.237 2.274) 5.379 4.000 ( -1.157 5.531 2.235) 6.076 4.051 ( -0.927 3.222 1.495) 3.671 4.084 ( 2.575 -4.353 1.769) 5.358 4.153 ( -2.888 -0.691 -2.566) 3.925 4.191 ( -0.952 -3.524 -1.698) 4.026 4.325 ( -2.663 8.373 -0.353) 8.793 4.342 ( -5.207 0.709 -0.446) 5.274 4.429 ( -0.296 -7.891 -0.713) 7.928 4.506 ( -2.580 -8.364 -2.409) 9.079 4.679 ( 4.745 3.976 -3.948) 7.342 4.701 ( 2.633 5.874 -4.014) 7.586 4.797 ( 3.339 -6.788 -2.915) 8.107 4.855 ( 0.165 -9.534 -3.514) 10.162 5.384 ( 4.879 5.225 -1.285) 7.263 5.464 ( 6.285 -2.866 -0.745) 6.948 5.699 ( -6.972 5.550 -5.061) 10.248 5.777 ( -4.186 -2.583 -3.980) 6.328 6.006 ( -1.281 3.769 0.159) 3.984 6.027 ( -1.147 2.016 2.191) 3.190 6.107 ( -1.080 -3.466 -0.557) 3.672 6.109 ( -0.642 -3.974 4.402) 5.965 7.097 ( 0.813 0.245 -2.977) 3.096 7.105 ( 0.969 -0.550 -2.720) 2.940 7.144 ( -1.019 0.324 -1.595) 1.920 7.155 ( -0.926 -0.820 -1.373) 1.848 8.665 ( 0.576 0.474 -0.173) 0.765 8.670 ( 0.615 0.011 0.137) 0.630 8.703 ( -0.604 -0.256 0.808) 1.041 8.707 ( -0.469 -0.610 0.715) 1.050 9.124 ( 0.828 0.607 -0.884) 1.355 9.136 ( 1.008 -0.621 -0.706) 1.379 9.167 ( -0.755 0.755 -0.995) 1.460 9.184 ( -0.869 -1.032 -0.683) 1.513 11.243 ( 0.468 1.487 0.482) 1.631 11.261 ( 0.225 0.031 -0.061) 0.235 11.276 ( -0.634 0.561 0.281) 0.892 11.288 ( -0.643 -0.333 -0.154) 0.740 11.465 ( 2.275 1.714 0.026) 2.849 11.489 ( 2.153 -0.660 -0.248) 2.266 11.579 ( -2.210 1.222 -0.217) 2.535 11.597 ( -2.058 -0.585 -0.295) 2.160 12.789 ( 0.657 0.088 -0.036) 0.664 12.792 ( 0.649 -0.235 -0.104) 0.697 12.825 ( -0.780 0.039 -0.204) 0.807 12.827 ( -0.725 -0.192 -0.287) 0.803 13.807 ( 0.753 0.184 -0.480) 0.912 13.812 ( 0.809 -0.316 -0.518) 1.011 13.844 ( -0.682 0.283 -0.516) 0.901 13.851 ( -0.697 -0.391 -0.522) 0.955 14.481 ( 0.697 0.489 0.551) 1.014 14.491 ( 0.652 -0.490 0.419) 0.917 14.518 ( -0.661 0.350 0.483) 0.891 14.527 ( -0.686 -0.540 0.323) 0.931 24.530 ( 0.262 1.032 0.223) 1.088 24.539 ( -0.026 1.054 0.046) 1.055 24.554 ( 0.227 -1.263 0.551) 1.397 24.563 ( -0.030 -1.323 0.231) 1.343 26.855 ( 1.308 3.440 0.271) 3.690 26.907 ( 0.223 0.736 -0.582) 0.965 26.932 ( -0.401 -0.718 0.752) 1.115 26.979 ( -1.576 -2.990 0.695) 3.451 27.469 ( 5.268 1.477 2.578) 6.048 27.501 ( 3.669 -1.464 2.194) 4.518 27.672 ( -2.932 -1.279 5.410) 6.285 27.693 ( -3.382 -2.984 1.997) 4.932 28.544 ( 2.323 2.835 0.012) 3.665 28.577 ( 3.401 1.004 -1.503) 3.851 28.696 ( -1.549 0.304 1.872) 2.449 28.790 ( -3.244 -7.293 -1.250) 8.079 ======================= Grid point 52 (24/48) ======================= q-point: (-0.50 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -11.947 9.044 -1.449) 15.054 1.123 ( 11.947 9.044 -1.449) 15.054 1.297 ( -8.469 -7.601 1.823) 11.525 1.297 ( 8.469 -7.601 1.823) 11.525 1.547 ( -2.238 9.131 4.527) 10.434 1.547 ( 2.238 9.131 4.527) 10.434 1.705 ( -3.055 -4.101 5.387) 7.428 1.705 ( 3.055 -4.101 5.387) 7.428 1.760 ( -3.926 5.425 3.104) 7.381 1.760 ( 3.926 5.425 3.104) 7.381 1.888 ( -1.521 -3.305 1.630) 3.987 1.888 ( 1.521 -3.305 1.630) 3.987 1.986 ( -1.713 4.221 -0.412) 4.573 1.986 ( 1.713 4.221 -0.412) 4.573 2.053 ( -4.611 -2.360 -0.840) 5.248 2.053 ( 4.611 -2.360 -0.840) 5.248 2.193 ( -5.556 7.926 2.561) 10.013 2.193 ( 5.556 7.926 2.561) 10.013 2.326 ( -1.406 -4.772 0.144) 4.977 2.326 ( 1.406 -4.772 0.144) 4.977 2.533 ( -2.433 0.052 -2.616) 3.573 2.533 ( 2.433 0.052 -2.616) 3.573 2.551 ( -3.134 -1.768 -3.282) 4.870 2.551 ( 3.134 -1.768 -3.282) 4.870 2.817 ( -0.694 3.678 0.323) 3.757 2.817 ( 0.694 3.678 0.323) 3.757 2.881 ( -1.543 -2.676 3.389) 4.586 2.881 ( 1.543 -2.676 3.389) 4.586 3.013 ( -5.284 2.485 0.428) 5.855 3.013 ( 5.284 2.485 0.428) 5.855 3.092 ( -4.311 -4.724 2.593) 6.901 3.092 ( 4.311 -4.724 2.593) 6.901 3.379 ( -1.489 1.486 -1.083) 2.366 3.379 ( 1.489 1.486 -1.083) 2.366 3.405 ( -1.403 -0.881 -0.327) 1.689 3.405 ( 1.403 -0.881 -0.327) 1.689 3.930 ( -3.185 6.363 1.962) 7.381 3.930 ( 3.185 6.363 1.962) 7.381 4.016 ( -1.502 0.503 2.579) 3.027 4.016 ( 1.502 0.503 2.579) 3.027 4.070 ( -4.666 1.075 0.584) 4.823 4.070 ( 4.666 1.075 0.584) 4.823 4.152 ( -3.053 -5.249 -0.047) 6.073 4.152 ( 3.053 -5.249 -0.047) 6.073 4.286 ( -0.231 6.569 0.006) 6.573 4.286 ( 0.231 6.569 0.006) 6.573 4.451 ( -2.379 -9.167 -1.664) 9.615 4.451 ( 2.379 -9.167 -1.664) 9.615 4.734 ( -0.471 4.224 -4.097) 5.904 4.734 ( 0.471 4.224 -4.097) 5.904 4.845 ( -1.313 -7.204 -3.280) 8.024 4.845 ( 1.313 -7.204 -3.280) 8.024 5.528 ( -8.801 6.983 -3.531) 11.776 5.528 ( 8.801 6.983 -3.531) 11.776 5.631 ( -9.101 -3.518 -3.717) 10.441 5.631 ( 9.101 -3.518 -3.717) 10.441 6.005 ( -1.005 3.890 3.143) 5.101 6.005 ( 1.005 3.890 3.143) 5.101 6.098 ( -0.254 -5.380 1.674) 5.640 6.098 ( 0.254 -5.380 1.674) 5.640 7.118 ( -1.030 0.496 -2.302) 2.570 7.118 ( 1.030 0.496 -2.302) 2.570 7.132 ( -1.146 -0.927 -1.896) 2.401 7.132 ( 1.146 -0.927 -1.896) 2.401 8.678 ( -0.368 0.798 0.501) 1.012 8.678 ( 0.368 0.798 0.501) 1.012 8.695 ( -0.343 -1.030 0.465) 1.181 8.695 ( 0.343 -1.030 0.465) 1.181 9.146 ( -1.146 0.750 -0.918) 1.649 9.146 ( 1.146 0.750 -0.918) 1.649 9.162 ( -1.270 -0.877 -0.723) 1.704 9.162 ( 1.270 -0.877 -0.723) 1.704 11.256 ( -0.719 1.394 0.247) 1.588 11.256 ( 0.719 1.394 0.247) 1.588 11.275 ( -0.573 -0.505 0.048) 0.765 11.275 ( 0.573 -0.505 0.048) 0.765 11.521 ( -2.741 1.644 -0.190) 3.202 11.521 ( 2.741 1.644 -0.190) 3.202 11.545 ( -2.594 -0.787 -0.106) 2.713 11.545 ( 2.594 -0.787 -0.106) 2.713 12.806 ( -0.876 0.085 -0.106) 0.886 12.806 ( 0.876 0.085 -0.106) 0.886 12.810 ( -0.859 -0.250 -0.152) 0.907 12.810 ( 0.859 -0.250 -0.152) 0.907 13.826 ( -0.997 0.252 -0.513) 1.150 13.826 ( 0.997 0.252 -0.513) 1.150 13.832 ( -1.044 -0.373 -0.520) 1.224 13.832 ( 1.044 -0.373 -0.520) 1.224 14.499 ( -0.847 0.506 0.418) 1.072 14.499 ( 0.847 0.506 0.418) 1.072 14.510 ( -0.819 -0.610 0.453) 1.117 14.510 ( 0.819 -0.610 0.453) 1.117 24.536 ( -0.248 1.107 0.142) 1.143 24.536 ( 0.248 1.107 0.142) 1.143 24.560 ( -0.289 -1.369 0.302) 1.431 24.560 ( 0.289 -1.369 0.302) 1.431 26.888 ( -1.687 3.171 0.010) 3.591 26.888 ( 1.687 3.171 0.010) 3.591 26.947 ( -1.486 -2.757 0.127) 3.134 26.947 ( 1.486 -2.757 0.127) 3.134 27.567 ( -1.331 1.369 2.240) 2.944 27.567 ( 1.331 1.369 2.240) 2.944 27.617 ( -1.418 -3.635 3.132) 5.003 27.617 ( 1.418 -3.635 3.132) 5.003 28.599 ( -2.227 4.734 0.529) 5.258 28.599 ( 2.227 4.734 0.529) 5.258 28.710 ( -3.804 -6.488 -0.880) 7.572 28.710 ( 3.804 -6.488 -0.880) 7.572 ======================= Grid point 70 (25/48) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 0.000 0.000 13.654) 13.654 0.979 ( 0.000 0.000 9.535) 9.535 1.059 ( 0.000 0.000 -9.183) 9.183 1.118 ( 0.000 0.000 -9.370) 9.370 1.181 ( 0.000 0.000 2.629) 2.629 1.303 ( 0.000 0.000 1.013) 1.013 1.509 ( 0.000 0.000 20.570) 20.570 1.636 ( 0.000 0.000 7.213) 7.213 1.644 ( 0.000 0.000 -3.317) 3.317 1.801 ( 0.000 0.000 1.226) 1.226 1.808 ( 0.000 0.000 11.380) 11.380 1.847 ( 0.000 0.000 5.481) 5.481 1.895 ( 0.000 0.000 8.021) 8.021 2.082 ( 0.000 0.000 3.369) 3.369 2.086 ( 0.000 0.000 -2.184) 2.184 2.091 ( 0.000 0.000 -0.769) 0.769 2.165 ( 0.000 0.000 -6.399) 6.399 2.248 ( 0.000 0.000 2.184) 2.184 2.258 ( 0.000 0.000 4.426) 4.426 2.438 ( 0.000 0.000 -1.943) 1.943 2.494 ( 0.000 0.000 -5.070) 5.070 2.513 ( 0.000 0.000 -15.890) 15.890 2.560 ( 0.000 0.000 -1.603) 1.603 2.562 ( 0.000 0.000 -0.767) 0.767 2.632 ( 0.000 0.000 0.388) 0.388 2.689 ( 0.000 0.000 -3.173) 3.173 2.813 ( 0.000 0.000 -2.564) 2.564 2.958 ( 0.000 0.000 -8.446) 8.446 3.047 ( 0.000 0.000 4.787) 4.787 3.120 ( 0.000 0.000 12.680) 12.680 3.273 ( 0.000 0.000 -2.885) 2.885 3.276 ( 0.000 0.000 4.291) 4.291 3.374 ( 0.000 0.000 -2.352) 2.352 3.480 ( 0.000 0.000 8.372) 8.372 3.574 ( 0.000 0.000 -5.576) 5.576 3.664 ( 0.000 0.000 -0.235) 0.235 3.698 ( 0.000 0.000 -1.662) 1.662 3.700 ( 0.000 0.000 6.342) 6.342 3.763 ( 0.000 0.000 0.141) 0.141 3.768 ( 0.000 0.000 -0.690) 0.690 3.953 ( 0.000 0.000 4.612) 4.612 4.121 ( 0.000 0.000 -8.392) 8.392 4.157 ( 0.000 0.000 -4.737) 4.737 4.170 ( 0.000 0.000 10.313) 10.313 4.409 ( 0.000 0.000 1.782) 1.782 4.450 ( 0.000 0.000 11.766) 11.766 4.471 ( 0.000 0.000 -0.939) 0.939 4.479 ( 0.000 0.000 -10.746) 10.746 4.705 ( 0.000 0.000 -6.975) 6.975 4.953 ( 0.000 0.000 -7.093) 7.093 5.019 ( 0.000 0.000 -0.151) 0.151 5.063 ( 0.000 0.000 -1.970) 1.970 5.117 ( 0.000 0.000 4.540) 4.540 5.420 ( 0.000 0.000 2.219) 2.219 5.476 ( 0.000 0.000 -10.995) 10.995 5.493 ( 0.000 0.000 -1.089) 1.089 6.044 ( 0.000 0.000 4.152) 4.152 6.060 ( 0.000 0.000 2.212) 2.212 6.232 ( 0.000 0.000 5.775) 5.775 6.356 ( 0.000 0.000 1.087) 1.087 7.009 ( 0.000 0.000 -3.359) 3.359 7.038 ( 0.000 0.000 -4.262) 4.262 7.147 ( 0.000 0.000 -1.018) 1.018 7.164 ( 0.000 0.000 -1.867) 1.867 8.655 ( 0.000 0.000 0.936) 0.936 8.673 ( 0.000 0.000 0.484) 0.484 8.725 ( 0.000 0.000 0.202) 0.202 8.770 ( 0.000 0.000 0.044) 0.044 9.085 ( 0.000 0.000 -0.783) 0.783 9.114 ( 0.000 0.000 -2.010) 2.010 9.147 ( 0.000 0.000 0.553) 0.553 9.220 ( 0.000 0.000 -2.747) 2.747 11.185 ( 0.000 0.000 1.248) 1.248 11.202 ( 0.000 0.000 -0.105) 0.105 11.250 ( 0.000 0.000 -0.787) 0.787 11.254 ( 0.000 0.000 -0.345) 0.345 11.371 ( 0.000 0.000 0.870) 0.870 11.421 ( 0.000 0.000 -1.498) 1.498 11.552 ( 0.000 0.000 1.231) 1.231 11.601 ( 0.000 0.000 -1.048) 1.048 12.783 ( 0.000 0.000 -0.146) 0.146 12.790 ( 0.000 0.000 -0.474) 0.474 12.837 ( 0.000 0.000 -0.108) 0.108 12.841 ( 0.000 0.000 -0.048) 0.048 13.792 ( 0.000 0.000 -0.153) 0.153 13.807 ( 0.000 0.000 -0.744) 0.744 13.834 ( 0.000 0.000 -0.086) 0.086 13.859 ( 0.000 0.000 -0.899) 0.899 14.476 ( 0.000 0.000 0.831) 0.831 14.495 ( 0.000 0.000 -0.059) 0.059 14.547 ( 0.000 0.000 0.991) 0.991 14.561 ( 0.000 0.000 0.195) 0.195 24.497 ( 0.000 0.000 -0.046) 0.046 24.501 ( 0.000 0.000 -0.181) 0.181 24.622 ( 0.000 0.000 0.528) 0.528 24.631 ( 0.000 0.000 -0.045) 0.045 26.728 ( 0.000 0.000 1.029) 1.029 26.789 ( 0.000 0.000 -1.701) 1.701 27.031 ( 0.000 0.000 1.571) 1.571 27.149 ( 0.000 0.000 -3.672) 3.672 27.410 ( 0.000 0.000 5.980) 5.980 27.580 ( 0.000 0.000 0.535) 0.535 27.866 ( 0.000 0.000 -2.353) 2.353 27.928 ( 0.000 0.000 -8.187) 8.187 28.633 ( 0.000 0.000 5.114) 5.114 28.693 ( 0.000 0.000 1.548) 1.548 28.929 ( 0.000 0.000 4.028) 4.028 29.077 ( 0.000 0.000 -3.501) 3.501 ======================= Grid point 71 (26/48) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 5.350 0.000 12.730) 13.808 0.822 ( -4.167 0.000 11.931) 12.638 0.970 ( -9.789 0.000 4.079) 10.605 1.135 ( -7.899 0.000 -5.463) 9.604 1.145 ( 1.196 0.000 -6.773) 6.877 1.295 ( -2.815 0.000 -4.032) 4.918 1.534 ( 3.857 0.000 -0.225) 3.864 1.686 ( 4.067 0.000 7.128) 8.207 1.754 ( 2.958 0.000 5.978) 6.670 1.810 ( -0.868 0.000 1.578) 1.801 1.845 ( 8.182 0.000 13.001) 15.361 1.851 ( 2.001 0.000 5.568) 5.917 1.976 ( 8.376 0.000 -1.411) 8.494 2.014 ( -4.654 0.000 1.613) 4.925 2.104 ( 1.380 0.000 2.015) 2.442 2.115 ( 1.157 0.000 1.253) 1.705 2.144 ( -0.543 0.000 -0.482) 0.726 2.307 ( 3.356 0.000 -2.788) 4.363 2.337 ( 7.158 0.000 6.036) 9.363 2.386 ( -8.030 0.000 -6.601) 10.395 2.422 ( -1.917 0.000 -3.544) 4.029 2.502 ( -1.013 0.000 -5.456) 5.549 2.565 ( 1.065 0.000 -0.245) 1.093 2.576 ( 0.669 0.000 -0.892) 1.115 2.640 ( 2.021 0.000 1.344) 2.427 2.719 ( 0.977 0.000 -1.531) 1.816 2.796 ( -3.800 0.000 -2.505) 4.551 2.880 ( -6.629 0.000 -3.618) 7.552 3.076 ( 3.234 0.000 2.194) 3.908 3.214 ( 8.333 0.000 8.661) 12.019 3.245 ( -2.040 0.000 -2.086) 2.918 3.293 ( 0.492 0.000 2.272) 2.324 3.346 ( -2.547 0.000 -0.534) 2.602 3.477 ( -0.871 0.000 7.389) 7.440 3.577 ( 0.447 0.000 -0.924) 1.027 3.627 ( -2.020 0.000 -0.652) 2.123 3.645 ( -2.715 0.000 -1.392) 3.052 3.700 ( -1.967 0.000 2.443) 3.136 3.788 ( 2.508 0.000 1.567) 2.957 3.850 ( 3.429 0.000 -0.392) 3.452 3.937 ( -0.334 0.000 2.765) 2.785 4.096 ( -0.412 0.000 0.460) 0.618 4.104 ( -4.490 0.000 -3.937) 5.972 4.177 ( 0.193 0.000 3.453) 3.459 4.397 ( -3.322 0.000 4.580) 5.658 4.438 ( 2.115 0.000 1.012) 2.344 4.461 ( -3.216 0.000 -7.645) 8.294 4.476 ( 0.307 0.000 -0.594) 0.668 4.677 ( 0.080 0.000 -5.005) 5.006 4.872 ( -6.035 0.000 -4.739) 7.674 5.023 ( 0.463 0.000 -0.457) 0.651 5.055 ( -0.751 0.000 -1.750) 1.905 5.206 ( 6.709 0.000 -0.535) 6.730 5.432 ( 1.121 0.000 1.712) 2.047 5.449 ( -3.205 0.000 -10.400) 10.883 5.484 ( -0.900 0.000 -0.620) 1.093 6.009 ( 0.700 0.000 6.063) 6.104 6.114 ( -0.337 0.000 3.605) 3.620 6.251 ( 2.786 0.000 1.203) 3.034 6.348 ( -0.940 0.000 0.034) 0.941 7.024 ( 1.259 0.000 -2.820) 3.089 7.055 ( 1.111 0.000 -3.739) 3.901 7.128 ( -0.671 0.000 -0.822) 1.061 7.169 ( -0.407 0.000 -2.308) 2.343 8.657 ( 0.335 0.000 0.890) 0.951 8.676 ( 0.006 0.000 0.515) 0.515 8.731 ( 0.664 0.000 0.093) 0.671 8.769 ( -0.296 0.000 -0.232) 0.376 9.088 ( 0.526 0.000 -0.430) 0.679 9.121 ( 0.220 0.000 -1.737) 1.751 9.150 ( 0.551 0.000 0.094) 0.559 9.206 ( -1.251 0.000 -2.217) 2.546 11.188 ( 0.287 0.000 1.108) 1.144 11.200 ( -0.170 0.000 0.142) 0.221 11.246 ( -0.217 0.000 -0.628) 0.664 11.251 ( -0.318 0.000 -0.611) 0.689 11.394 ( 2.010 0.000 0.724) 2.137 11.437 ( 1.165 0.000 -1.365) 1.794 11.539 ( -0.966 0.000 1.106) 1.469 11.582 ( -1.781 0.000 -0.912) 2.001 12.791 ( 0.760 0.000 -0.149) 0.774 12.797 ( 0.650 0.000 -0.448) 0.790 12.829 ( -0.700 0.000 -0.138) 0.713 12.833 ( -0.733 0.000 -0.156) 0.749 13.798 ( 0.493 0.000 -0.204) 0.534 13.813 ( 0.367 0.000 -0.870) 0.945 13.831 ( -0.132 0.000 0.025) 0.135 13.854 ( -0.540 0.000 -0.798) 0.963 14.481 ( 0.526 0.000 0.710) 0.883 14.497 ( 0.056 0.000 -0.009) 0.057 14.545 ( -0.126 0.000 0.886) 0.895 14.556 ( -0.461 0.000 0.274) 0.536 24.499 ( 0.138 0.000 -0.060) 0.151 24.502 ( 0.035 0.000 -0.156) 0.159 24.622 ( 0.051 0.000 0.486) 0.489 24.629 ( -0.157 0.000 -0.035) 0.161 26.744 ( 1.453 0.000 0.644) 1.589 26.789 ( -0.120 0.000 -1.478) 1.483 27.028 ( -0.037 0.000 1.654) 1.655 27.101 ( -3.608 0.000 -0.388) 3.628 27.441 ( 2.857 0.000 0.931) 3.005 27.584 ( -1.489 0.000 -2.991) 3.341 27.832 ( 1.443 0.000 1.674) 2.210 27.983 ( 0.702 0.000 -3.693) 3.759 28.611 ( -0.337 0.000 7.133) 7.141 28.690 ( -0.784 0.000 2.571) 2.688 28.920 ( -0.240 0.000 1.598) 1.616 29.030 ( -4.191 0.000 -3.687) 5.582 ======================= Grid point 72 (27/48) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -10.061 0.000 10.050) 14.221 0.755 ( 10.061 0.000 10.050) 14.221 0.905 ( -10.847 0.000 6.077) 12.433 0.905 ( 10.847 0.000 6.077) 12.433 1.211 ( -4.497 0.000 -7.618) 8.846 1.211 ( 4.497 0.000 -7.618) 8.846 1.657 ( -7.098 0.000 -5.682) 9.093 1.657 ( 7.098 0.000 -5.682) 9.093 1.762 ( -3.257 0.000 4.440) 5.507 1.762 ( 3.257 0.000 4.440) 5.507 1.923 ( -4.307 0.000 3.927) 5.829 1.923 ( 4.307 0.000 3.927) 5.829 2.071 ( -4.064 0.000 4.269) 5.894 2.071 ( 4.064 0.000 4.269) 5.894 2.134 ( -0.706 0.000 0.947) 1.181 2.134 ( 0.706 0.000 0.947) 1.181 2.183 ( -11.372 0.000 1.746) 11.505 2.183 ( 11.372 0.000 1.746) 11.505 2.368 ( -2.983 0.000 -4.165) 5.123 2.368 ( 2.983 0.000 -4.165) 5.123 2.485 ( -3.502 0.000 5.104) 6.190 2.485 ( 3.502 0.000 5.104) 6.190 2.583 ( -0.281 0.000 -0.301) 0.412 2.583 ( 0.281 0.000 -0.301) 0.412 2.698 ( -2.738 0.000 1.185) 2.983 2.698 ( 2.738 0.000 1.185) 2.983 2.741 ( -3.303 0.000 -4.495) 5.578 2.741 ( 3.303 0.000 -4.495) 5.578 3.170 ( -5.207 0.000 -2.303) 5.694 3.170 ( 5.207 0.000 -2.303) 5.694 3.304 ( -1.106 0.000 2.061) 2.339 3.304 ( 1.106 0.000 2.061) 2.339 3.401 ( -7.926 0.000 7.408) 10.849 3.401 ( 7.926 0.000 7.408) 10.849 3.611 ( -3.833 0.000 3.066) 4.909 3.611 ( 3.833 0.000 3.066) 4.909 3.612 ( -0.542 0.000 -1.096) 1.222 3.612 ( 0.542 0.000 -1.096) 1.222 3.840 ( -2.543 0.000 2.894) 3.852 3.840 ( 2.543 0.000 2.894) 3.852 4.002 ( -5.178 0.000 -2.661) 5.821 4.002 ( 5.178 0.000 -2.661) 5.821 4.145 ( -3.593 0.000 3.110) 4.752 4.145 ( 3.593 0.000 3.110) 4.752 4.383 ( -2.621 0.000 -5.759) 6.327 4.383 ( 2.621 0.000 -5.759) 6.327 4.472 ( -0.981 0.000 0.125) 0.989 4.472 ( 0.981 0.000 0.125) 0.989 4.746 ( -5.795 0.000 -3.866) 6.966 4.746 ( 5.795 0.000 -3.866) 6.966 5.037 ( -0.885 0.000 -1.148) 1.450 5.037 ( 0.885 0.000 -1.148) 1.450 5.346 ( -6.591 0.000 -6.224) 9.065 5.346 ( 6.591 0.000 -6.224) 9.065 5.460 ( -1.418 0.000 0.528) 1.513 5.460 ( 1.418 0.000 0.528) 1.513 6.061 ( -3.565 0.000 6.014) 6.992 6.061 ( 3.565 0.000 6.014) 6.992 6.313 ( -2.573 0.000 -1.563) 3.010 6.313 ( 2.573 0.000 -1.563) 3.010 7.052 ( -1.276 0.000 -2.367) 2.689 7.052 ( 1.276 0.000 -2.367) 2.689 7.144 ( -1.735 0.000 -2.073) 2.703 7.144 ( 1.735 0.000 -2.073) 2.703 8.668 ( -0.631 0.000 0.735) 0.969 8.668 ( 0.631 0.000 0.735) 0.969 8.752 ( -1.262 0.000 -0.236) 1.284 8.752 ( 1.262 0.000 -0.236) 1.284 9.108 ( -1.229 0.000 -0.483) 1.320 9.108 ( 1.229 0.000 -0.483) 1.320 9.176 ( -1.639 0.000 -1.379) 2.142 9.176 ( 1.639 0.000 -1.379) 2.142 11.195 ( -0.343 0.000 0.686) 0.767 11.195 ( 0.343 0.000 0.686) 0.767 11.245 ( -0.171 0.000 -0.676) 0.698 11.245 ( 0.171 0.000 -0.676) 0.698 11.437 ( -1.642 0.000 -0.050) 1.643 11.437 ( 1.642 0.000 -0.050) 1.643 11.542 ( -1.612 0.000 -0.177) 1.622 11.542 ( 1.612 0.000 -0.177) 1.622 12.809 ( -0.668 0.000 -0.127) 0.679 12.809 ( 0.668 0.000 -0.127) 0.679 12.816 ( -0.637 0.000 -0.373) 0.738 12.816 ( 0.637 0.000 -0.373) 0.738 13.810 ( -0.603 0.000 -0.443) 0.748 13.810 ( 0.603 0.000 -0.443) 0.748 13.839 ( -0.779 0.000 -0.464) 0.906 13.839 ( 0.779 0.000 -0.464) 0.906 14.493 ( -0.480 0.000 0.347) 0.592 14.493 ( 0.480 0.000 0.347) 0.592 14.546 ( -0.347 0.000 0.549) 0.649 14.546 ( 0.347 0.000 0.549) 0.649 24.501 ( -0.074 0.000 -0.103) 0.127 24.501 ( 0.074 0.000 -0.103) 0.127 24.625 ( -0.210 0.000 0.209) 0.296 24.625 ( 0.210 0.000 0.209) 0.296 26.776 ( -1.313 0.000 -0.485) 1.399 26.776 ( 1.313 0.000 -0.485) 1.399 27.043 ( -1.803 0.000 1.552) 2.379 27.043 ( 1.803 0.000 1.552) 2.379 27.515 ( -4.213 0.000 -3.691) 5.601 27.515 ( 4.213 0.000 -3.691) 5.601 27.922 ( -5.530 0.000 3.039) 6.310 27.922 ( 5.530 0.000 3.039) 6.310 28.649 ( -3.051 0.000 5.380) 6.185 28.649 ( 3.051 0.000 5.380) 6.185 28.946 ( -3.123 0.000 -2.537) 4.024 28.946 ( 3.123 0.000 -2.537) 4.024 ======================= Grid point 75 (28/48) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 0.000 19.312 8.660) 21.164 0.998 ( 0.000 2.023 8.510) 8.747 1.106 ( 0.000 -0.434 -9.385) 9.395 1.195 ( 0.000 11.893 -9.451) 15.191 1.271 ( 0.000 8.747 3.249) 9.331 1.357 ( 0.000 4.556 1.879) 4.928 1.472 ( 0.000 -2.731 17.368) 17.582 1.630 ( 0.000 -1.039 -3.692) 3.835 1.683 ( 0.000 5.444 7.056) 8.912 1.816 ( 0.000 0.500 3.351) 3.388 1.836 ( 0.000 2.187 11.306) 11.516 1.868 ( 0.000 -1.734 5.931) 6.179 1.884 ( 0.000 3.189 6.414) 7.163 2.039 ( 0.000 -5.088 -0.834) 5.156 2.070 ( 0.000 -1.173 -1.899) 2.232 2.095 ( 0.000 0.504 0.658) 0.828 2.118 ( 0.000 -1.980 0.191) 1.990 2.242 ( 0.000 -0.680 1.874) 1.994 2.301 ( 0.000 0.192 -2.073) 2.082 2.428 ( 0.000 -0.300 -7.683) 7.689 2.449 ( 0.000 -2.119 -1.944) 2.875 2.498 ( 0.000 0.106 -6.779) 6.780 2.579 ( 0.000 1.488 -1.015) 1.801 2.612 ( 0.000 2.756 -2.638) 3.815 2.677 ( 0.000 4.737 0.217) 4.742 2.729 ( 0.000 3.002 -3.272) 4.441 2.812 ( 0.000 0.104 -1.323) 1.327 2.971 ( 0.000 0.435 -5.917) 5.933 3.028 ( 0.000 -1.049 2.004) 2.262 3.067 ( 0.000 -4.627 10.188) 11.190 3.305 ( 0.000 2.289 -2.878) 3.678 3.308 ( 0.000 2.874 4.608) 5.431 3.406 ( 0.000 2.699 -0.407) 2.729 3.416 ( 0.000 -4.836 5.171) 7.080 3.542 ( 0.000 -2.631 -3.230) 4.167 3.548 ( 0.000 -7.272 3.642) 8.133 3.727 ( 0.000 3.654 0.317) 3.667 3.735 ( 0.000 2.151 -1.068) 2.401 3.833 ( 0.000 5.869 0.203) 5.873 3.892 ( 0.000 7.462 3.869) 8.405 3.987 ( 0.000 3.541 4.476) 5.707 4.113 ( 0.000 -0.543 -7.833) 7.852 4.157 ( 0.000 -1.123 9.485) 9.551 4.184 ( 0.000 1.993 -4.632) 5.043 4.379 ( 0.000 -4.740 8.675) 9.885 4.392 ( 0.000 -1.692 0.901) 1.917 4.453 ( 0.000 -2.495 -9.639) 9.956 4.470 ( 0.000 -0.870 0.011) 0.870 4.634 ( 0.000 -4.227 -3.327) 5.379 4.906 ( 0.000 -4.371 -7.473) 8.657 4.986 ( 0.000 -9.491 2.805) 9.897 5.112 ( 0.000 3.853 -1.293) 4.064 5.203 ( 0.000 11.935 -5.241) 13.035 5.267 ( 0.000 -11.828 -5.516) 13.051 5.457 ( 0.000 2.504 2.761) 3.728 5.637 ( 0.000 5.770 -6.365) 8.590 6.039 ( 0.000 -0.394 3.798) 3.819 6.054 ( 0.000 -0.583 2.294) 2.367 6.221 ( 0.000 -0.956 5.569) 5.651 6.334 ( 0.000 -2.183 1.579) 2.694 7.009 ( 0.000 -0.000 -3.341) 3.341 7.035 ( 0.000 -0.251 -4.127) 4.134 7.140 ( 0.000 -0.599 -1.025) 1.187 7.159 ( 0.000 -0.514 -1.889) 1.958 8.654 ( 0.000 -0.016 0.921) 0.921 8.673 ( 0.000 -0.009 0.454) 0.454 8.722 ( 0.000 -0.233 0.217) 0.319 8.760 ( 0.000 -0.846 0.194) 0.868 9.086 ( 0.000 0.121 -0.718) 0.728 9.114 ( 0.000 0.074 -1.941) 1.942 9.145 ( 0.000 -0.196 0.436) 0.478 9.212 ( 0.000 -0.808 -2.439) 2.569 11.196 ( 0.000 1.116 1.173) 1.619 11.213 ( 0.000 1.088 -0.108) 1.094 11.261 ( 0.000 0.981 -0.723) 1.219 11.263 ( 0.000 0.777 -0.309) 0.836 11.382 ( 0.000 1.063 0.819) 1.342 11.430 ( 0.000 0.859 -1.487) 1.717 11.560 ( 0.000 0.772 1.051) 1.305 11.605 ( 0.000 0.323 -0.955) 1.008 12.782 ( 0.000 -0.108 -0.155) 0.189 12.788 ( 0.000 -0.195 -0.463) 0.503 12.835 ( 0.000 -0.103 -0.098) 0.142 12.839 ( 0.000 -0.206 0.014) 0.207 13.792 ( 0.000 -0.042 -0.148) 0.154 13.805 ( 0.000 -0.206 -0.621) 0.654 13.834 ( 0.000 -0.017 -0.205) 0.206 13.857 ( 0.000 -0.245 -0.902) 0.934 14.477 ( 0.000 0.132 0.814) 0.824 14.496 ( 0.000 0.040 -0.042) 0.058 14.544 ( 0.000 -0.270 0.959) 0.996 14.558 ( 0.000 -0.318 0.196) 0.373 24.501 ( 0.000 0.392 -0.002) 0.392 24.505 ( 0.000 0.448 -0.168) 0.478 24.615 ( 0.000 -0.743 0.476) 0.882 24.620 ( 0.000 -1.032 0.142) 1.042 26.744 ( 0.000 1.615 0.983) 1.891 26.802 ( 0.000 1.375 -1.639) 2.139 27.024 ( 0.000 -0.757 1.694) 1.855 27.134 ( 0.000 -1.673 -2.962) 3.402 27.417 ( 0.000 0.830 5.707) 5.767 27.566 ( 0.000 -1.272 1.025) 1.633 27.844 ( 0.000 -2.154 -2.060) 2.980 27.907 ( 0.000 -2.278 -6.932) 7.296 28.615 ( 0.000 -1.655 4.546) 4.838 28.629 ( 0.000 -5.511 4.788) 7.301 28.879 ( 0.000 -4.323 3.597) 5.624 29.030 ( 0.000 -4.645 -3.706) 5.943 ======================= Grid point 76 (29/48) ======================= q-point: ( 0.25 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 1.341 10.880 9.711) 14.645 0.884 ( -1.610 11.265 8.890) 14.441 1.109 ( -7.502 8.392 2.503) 11.531 1.141 ( -7.007 5.503 -2.702) 9.311 1.245 ( 1.641 8.871 -7.326) 11.621 1.367 ( -1.423 6.588 -3.039) 7.393 1.505 ( 4.390 -2.491 1.426) 5.245 1.684 ( 2.442 -0.315 4.845) 5.435 1.756 ( 1.207 0.630 4.861) 5.048 1.804 ( 1.865 -0.449 7.749) 7.983 1.856 ( 2.791 0.580 -0.322) 2.868 1.891 ( 3.905 3.414 6.832) 8.578 1.960 ( 6.055 -0.663 2.367) 6.535 2.026 ( -1.040 0.583 3.164) 3.381 2.087 ( 1.785 -1.706 1.912) 3.124 2.112 ( 1.077 -0.542 0.157) 1.215 2.127 ( 0.908 -1.693 0.321) 1.948 2.257 ( 2.370 -3.505 1.521) 4.496 2.322 ( -3.344 -3.068 -5.767) 7.339 2.389 ( 4.142 2.858 1.400) 5.224 2.439 ( -1.694 -0.368 -4.369) 4.700 2.503 ( -1.025 0.717 -4.124) 4.309 2.592 ( 1.211 1.716 -0.294) 2.121 2.619 ( -1.193 4.263 -0.571) 4.464 2.675 ( 0.964 2.570 -0.217) 2.754 2.699 ( -0.423 -0.032 0.466) 0.630 2.801 ( -3.327 0.066 -1.601) 3.693 2.892 ( -6.248 0.860 -1.367) 6.453 3.079 ( 4.114 0.155 1.003) 4.238 3.144 ( 6.171 -5.018 4.138) 8.966 3.267 ( -2.008 0.939 -0.132) 2.221 3.335 ( 0.976 3.323 2.404) 4.216 3.375 ( -2.875 1.764 0.969) 3.509 3.395 ( -1.972 -5.259 4.249) 7.042 3.496 ( -1.955 -5.736 2.316) 6.487 3.567 ( -0.727 -4.845 -2.058) 5.314 3.725 ( 0.205 4.930 -0.363) 4.947 3.739 ( 0.014 3.366 1.618) 3.734 3.843 ( 1.089 5.213 1.356) 5.495 3.895 ( -0.576 3.783 3.423) 5.135 4.009 ( 2.052 6.025 1.623) 6.568 4.090 ( -0.499 -0.360 0.516) 0.803 4.119 ( -3.196 1.043 -3.228) 4.661 4.181 ( -0.374 0.493 2.307) 2.388 4.355 ( -1.646 -3.368 5.448) 6.613 4.424 ( 1.162 -1.269 -4.108) 4.453 4.429 ( -1.566 -2.563 -4.339) 5.277 4.466 ( -0.318 -1.021 -1.763) 2.062 4.644 ( 2.029 -2.537 -2.864) 4.331 4.832 ( -5.073 -3.949 -4.125) 7.638 5.065 ( 4.634 -6.926 -1.654) 8.496 5.110 ( 0.334 4.502 -1.788) 4.855 5.161 ( -2.375 5.633 -2.535) 6.618 5.258 ( -1.613 -10.024 -6.135) 11.862 5.480 ( 2.263 2.934 1.613) 4.041 5.612 ( -2.597 5.335 -5.533) 8.112 6.010 ( 0.703 0.075 5.723) 5.766 6.105 ( 0.020 -0.772 3.457) 3.542 6.232 ( 2.017 -1.838 1.712) 3.221 6.324 ( -1.099 -2.377 0.557) 2.677 7.024 ( 1.284 0.037 -2.830) 3.108 7.053 ( 1.232 -0.219 -3.670) 3.877 7.122 ( -0.836 -0.514 -0.921) 1.346 7.159 ( -0.569 -0.896 -2.228) 2.468 8.659 ( 0.442 0.130 0.870) 0.985 8.677 ( 0.110 0.121 0.498) 0.524 8.726 ( 0.476 -0.451 0.140) 0.671 8.759 ( -0.302 -0.923 -0.032) 0.971 9.090 ( 0.560 0.223 -0.461) 0.759 9.122 ( 0.233 0.086 -1.733) 1.751 9.147 ( 0.465 -0.328 0.084) 0.575 9.199 ( -1.138 -0.684 -2.035) 2.429 11.199 ( 0.289 1.115 1.036) 1.549 11.211 ( -0.158 1.108 0.115) 1.126 11.256 ( -0.276 0.874 -0.503) 1.045 11.260 ( -0.330 0.805 -0.572) 1.041 11.405 ( 2.056 1.112 0.668) 2.431 11.447 ( 1.275 0.954 -1.378) 2.106 11.546 ( -1.130 0.621 1.017) 1.642 11.585 ( -1.790 0.313 -0.837) 2.000 12.790 ( 0.749 -0.120 -0.146) 0.773 12.795 ( 0.657 -0.186 -0.428) 0.806 12.828 ( -0.709 -0.116 -0.112) 0.727 12.831 ( -0.724 -0.200 -0.104) 0.758 13.797 ( 0.518 -0.015 -0.204) 0.557 13.812 ( 0.492 -0.134 -0.779) 0.930 13.830 ( -0.265 -0.105 -0.073) 0.295 13.851 ( -0.560 -0.266 -0.802) 1.014 14.483 ( 0.534 0.142 0.703) 0.894 14.498 ( 0.097 0.090 0.005) 0.133 14.541 ( -0.169 -0.326 0.869) 0.943 14.552 ( -0.479 -0.337 0.267) 0.644 24.503 ( 0.146 0.400 -0.022) 0.426 24.506 ( 0.026 0.440 -0.139) 0.462 24.615 ( 0.027 -0.775 0.466) 0.905 24.619 ( -0.088 -0.948 0.081) 0.956 26.759 ( 1.379 1.529 0.629) 2.153 26.803 ( -0.126 1.357 -1.391) 1.947 27.021 ( -0.087 -0.799 1.639) 1.825 27.089 ( -3.391 -1.352 -0.338) 3.666 27.451 ( 2.959 1.100 1.199) 3.377 27.577 ( -0.595 -0.630 -1.920) 2.106 27.810 ( 0.671 -2.146 1.445) 2.673 27.944 ( 0.036 -3.857 -2.444) 4.566 28.587 ( 0.156 -2.222 6.778) 7.135 28.655 ( 0.369 -2.886 3.184) 4.313 28.875 ( -0.001 -4.196 1.431) 4.433 28.985 ( -4.029 -4.437 -3.790) 7.091 ======================= Grid point 77 (30/48) ======================= q-point: (-0.50 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -5.815 5.761 6.460) 10.427 0.896 ( 5.815 5.761 6.460) 10.427 0.976 ( -1.248 13.514 6.881) 15.216 0.976 ( 1.248 13.514 6.881) 15.216 1.305 ( -3.818 8.717 -7.064) 11.852 1.305 ( 3.818 8.717 -7.064) 11.852 1.630 ( -6.633 -2.444 -3.038) 7.694 1.630 ( 6.633 -2.444 -3.038) 7.694 1.778 ( -2.795 1.385 3.493) 4.683 1.778 ( 2.795 1.385 3.493) 4.683 1.922 ( -3.087 -0.143 2.116) 3.746 1.922 ( 3.087 -0.143 2.116) 3.746 2.069 ( -1.649 -0.780 0.954) 2.058 2.069 ( 1.649 -0.780 0.954) 2.058 2.119 ( -1.791 -1.105 1.551) 2.615 2.119 ( 1.791 -1.105 1.551) 2.615 2.170 ( -7.074 -1.149 3.151) 7.828 2.170 ( 7.074 -1.149 3.151) 7.828 2.376 ( -4.902 0.168 -3.846) 6.233 2.376 ( 4.902 0.168 -3.846) 6.233 2.489 ( -1.558 0.939 5.644) 5.930 2.489 ( 1.558 0.939 5.644) 5.930 2.597 ( -0.430 0.848 -0.556) 1.102 2.597 ( 0.430 0.848 -0.556) 1.102 2.684 ( -0.212 0.247 1.698) 1.729 2.684 ( 0.212 0.247 1.698) 1.729 2.773 ( -3.514 2.426 -3.477) 5.506 2.773 ( 3.514 2.426 -3.477) 5.506 3.174 ( -4.399 0.104 -2.525) 5.073 3.174 ( 4.399 0.104 -2.525) 5.073 3.298 ( -4.755 -5.192 5.628) 9.013 3.298 ( 4.755 -5.192 5.628) 9.013 3.354 ( -1.523 1.064 2.984) 3.515 3.354 ( 1.523 1.064 2.984) 3.515 3.508 ( -3.293 -5.070 0.543) 6.070 3.508 ( 3.293 -5.070 0.543) 6.070 3.733 ( -0.440 5.791 1.316) 5.954 3.733 ( 0.440 5.791 1.316) 5.954 3.872 ( -1.630 3.537 2.585) 4.674 3.872 ( 1.630 3.537 2.585) 4.674 4.048 ( -3.024 3.738 -2.005) 5.209 4.048 ( 3.024 3.738 -2.005) 5.209 4.144 ( -3.603 0.131 3.354) 4.925 4.144 ( 3.603 0.131 3.354) 4.925 4.359 ( -2.635 -2.070 -4.903) 5.938 4.359 ( 2.635 -2.070 -4.903) 5.938 4.459 ( -0.874 -1.098 -0.966) 1.703 4.459 ( 0.874 -1.098 -0.966) 1.703 4.724 ( -5.311 -2.191 -3.216) 6.584 4.724 ( 5.311 -2.191 -3.216) 6.584 5.105 ( -1.127 4.894 -1.301) 5.188 5.105 ( 1.127 4.894 -1.301) 5.188 5.197 ( -4.202 -9.336 -5.007) 11.397 5.197 ( 4.202 -9.336 -5.007) 11.397 5.543 ( -3.736 4.185 -1.817) 5.897 5.543 ( 3.736 4.185 -1.817) 5.897 6.058 ( -3.350 -0.175 5.859) 6.751 6.058 ( 3.350 -0.175 5.859) 6.751 6.287 ( -2.560 -2.602 -0.957) 3.774 6.287 ( 2.560 -2.602 -0.957) 3.774 7.052 ( -1.252 0.070 -2.390) 2.699 7.052 ( 1.252 0.070 -2.390) 2.699 7.134 ( -1.632 -0.973 -2.076) 2.814 7.134 ( 1.632 -0.973 -2.076) 2.814 8.671 ( -0.637 0.251 0.725) 0.997 8.671 ( 0.637 0.251 0.725) 0.997 8.744 ( -1.114 -0.800 -0.095) 1.375 8.744 ( 1.114 -0.800 -0.095) 1.375 9.109 ( -1.157 0.162 -0.525) 1.281 9.109 ( 1.157 0.162 -0.525) 1.281 9.171 ( -1.550 -0.482 -1.327) 2.097 9.171 ( 1.550 -0.482 -1.327) 2.097 11.206 ( -0.348 1.121 0.631) 1.332 11.206 ( 0.348 1.121 0.631) 1.332 11.254 ( -0.154 0.804 -0.572) 0.999 11.254 ( 0.154 0.804 -0.572) 0.999 11.448 ( -1.655 1.196 -0.106) 2.045 11.448 ( 1.655 1.196 -0.106) 2.045 11.546 ( -1.581 0.293 -0.144) 1.614 11.546 ( 1.581 0.293 -0.144) 1.614 12.808 ( -0.587 -0.150 -0.107) 0.615 12.808 ( 0.587 -0.150 -0.107) 0.615 12.814 ( -0.544 -0.166 -0.332) 0.659 12.814 ( 0.544 -0.166 -0.332) 0.659 13.810 ( -0.626 0.042 -0.446) 0.770 13.810 ( 0.626 0.042 -0.446) 0.770 13.836 ( -0.792 -0.304 -0.473) 0.972 13.836 ( 0.792 -0.304 -0.473) 0.972 14.494 ( -0.476 0.158 0.357) 0.615 14.494 ( 0.476 0.158 0.357) 0.615 14.543 ( -0.356 -0.379 0.534) 0.745 14.543 ( 0.356 -0.379 0.534) 0.745 24.506 ( -0.085 0.419 -0.076) 0.435 24.506 ( 0.085 0.419 -0.076) 0.435 24.617 ( -0.160 -0.837 0.240) 0.886 24.617 ( 0.160 -0.837 0.240) 0.886 26.789 ( -1.265 1.388 -0.414) 1.923 26.789 ( 1.265 1.388 -0.414) 1.923 27.034 ( -1.667 -0.957 1.323) 2.334 27.034 ( 1.667 -0.957 1.323) 2.334 27.523 ( -3.793 0.838 -3.000) 4.908 27.523 ( 3.793 0.838 -3.000) 4.908 27.884 ( -4.944 -3.745 3.355) 7.052 27.884 ( 4.944 -3.745 3.355) 7.052 28.629 ( -2.762 -1.768 4.955) 5.942 28.629 ( 2.762 -1.768 4.955) 5.942 28.903 ( -3.132 -4.199 -2.525) 5.815 28.903 ( 3.132 -4.199 -2.525) 5.815 ======================= Grid point 80 (31/48) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.000 3.920 4.937) 6.305 1.064 ( 0.000 4.257 -6.684) 7.925 1.195 ( 0.000 13.025 3.291) 13.434 1.388 ( 0.000 -1.694 10.894) 11.025 1.403 ( 0.000 4.280 -5.158) 6.703 1.451 ( 0.000 8.971 -1.132) 9.042 1.511 ( 0.000 7.581 5.290) 9.245 1.667 ( 0.000 7.380 -2.648) 7.841 1.757 ( 0.000 -5.413 10.922) 12.189 1.810 ( 0.000 3.426 2.342) 4.150 1.876 ( 0.000 1.346 -0.492) 1.433 1.897 ( 0.000 6.279 15.396) 16.627 1.953 ( 0.000 4.277 2.740) 5.079 1.972 ( 0.000 -0.331 3.166) 3.183 2.052 ( 0.000 0.118 -3.876) 3.878 2.068 ( 0.000 -3.659 1.129) 3.829 2.081 ( 0.000 -2.470 -1.469) 2.874 2.220 ( 0.000 -1.656 1.380) 2.156 2.229 ( 0.000 -5.593 -9.524) 11.045 2.442 ( 0.000 1.360 -0.039) 1.360 2.462 ( 0.000 2.015 -2.096) 2.907 2.498 ( 0.000 -0.430 -5.665) 5.682 2.616 ( 0.000 1.992 0.710) 2.115 2.649 ( 0.000 0.955 -1.627) 1.887 2.769 ( 0.000 0.505 0.623) 0.802 2.794 ( 0.000 5.277 -0.386) 5.291 2.834 ( 0.000 3.209 -0.558) 3.258 2.933 ( 0.000 -2.874 1.329) 3.167 2.972 ( 0.000 -3.989 8.129) 9.055 3.060 ( 0.000 3.607 -6.869) 7.758 3.334 ( 0.000 0.651 -2.848) 2.922 3.341 ( 0.000 -1.785 4.794) 5.115 3.353 ( 0.000 -0.032 3.198) 3.198 3.423 ( 0.000 -4.189 3.284) 5.323 3.447 ( 0.000 -0.809 2.275) 2.415 3.479 ( 0.000 -3.733 -0.616) 3.783 3.789 ( 0.000 4.151 0.525) 4.184 3.829 ( 0.000 6.857 -0.448) 6.872 3.944 ( 0.000 4.976 1.064) 5.088 4.003 ( 0.000 3.505 6.936) 7.771 4.075 ( 0.000 3.857 5.738) 6.914 4.104 ( 0.000 -0.262 -6.185) 6.191 4.146 ( 0.000 1.117 3.559) 3.730 4.181 ( 0.000 -2.474 1.900) 3.119 4.351 ( 0.000 -2.225 1.315) 2.585 4.367 ( 0.000 4.124 -1.255) 4.311 4.396 ( 0.000 -2.714 -7.341) 7.827 4.457 ( 0.000 0.212 -3.970) 3.976 4.561 ( 0.000 -3.508 -0.456) 3.538 4.762 ( 0.000 -12.400 2.140) 12.583 4.796 ( 0.000 -6.760 -7.173) 9.857 4.991 ( 0.000 -13.324 -6.345) 14.758 5.240 ( 0.000 5.939 1.116) 6.043 5.419 ( 0.000 8.087 -6.549) 10.406 5.494 ( 0.000 2.269 0.309) 2.290 5.707 ( 0.000 1.459 -7.131) 7.279 6.032 ( 0.000 -0.262 2.783) 2.795 6.042 ( 0.000 -0.527 2.096) 2.162 6.200 ( 0.000 -1.014 5.159) 5.258 6.279 ( 0.000 -3.211 2.719) 4.207 7.010 ( 0.000 0.115 -3.316) 3.318 7.029 ( 0.000 -0.374 -3.828) 3.846 7.128 ( 0.000 -0.510 -1.181) 1.286 7.146 ( 0.000 -0.782 -1.896) 2.051 8.655 ( 0.000 0.142 0.817) 0.829 8.672 ( 0.000 -0.160 0.404) 0.434 8.718 ( 0.000 -0.124 0.271) 0.298 8.742 ( 0.000 -0.903 0.324) 0.959 9.090 ( 0.000 0.329 -0.644) 0.723 9.115 ( 0.000 -0.114 -1.520) 1.524 9.143 ( 0.000 0.069 -0.128) 0.146 9.192 ( 0.000 -1.163 -1.928) 2.252 11.224 ( 0.000 1.577 0.958) 1.845 11.239 ( 0.000 1.404 -0.114) 1.409 11.278 ( 0.000 0.632 -0.069) 0.636 11.281 ( 0.000 0.872 -0.534) 1.023 11.410 ( 0.000 1.761 0.622) 1.868 11.449 ( 0.000 0.906 -1.161) 1.473 11.579 ( 0.000 1.077 0.599) 1.233 11.611 ( 0.000 0.225 -0.718) 0.753 12.780 ( 0.000 -0.099 -0.191) 0.215 12.784 ( 0.000 -0.221 -0.433) 0.486 12.833 ( 0.000 -0.131 -0.067) 0.147 12.835 ( 0.000 -0.216 0.070) 0.227 13.791 ( 0.000 -0.018 -0.146) 0.147 13.800 ( 0.000 -0.299 -0.399) 0.498 13.834 ( 0.000 0.100 -0.462) 0.472 13.850 ( 0.000 -0.364 -0.887) 0.959 14.481 ( 0.000 0.273 0.754) 0.802 14.496 ( 0.000 -0.027 0.067) 0.072 14.538 ( 0.000 -0.279 0.819) 0.865 14.550 ( 0.000 -0.479 0.203) 0.521 24.513 ( 0.000 0.821 0.118) 0.829 24.518 ( 0.000 0.884 -0.122) 0.892 24.594 ( 0.000 -1.548 0.400) 1.599 24.595 ( 0.000 -1.256 0.343) 1.302 26.790 ( 0.000 2.976 0.900) 3.109 26.841 ( 0.000 2.563 -1.443) 2.942 26.998 ( 0.000 -1.902 1.804) 2.621 27.082 ( 0.000 -3.545 -1.450) 3.830 27.443 ( 0.000 1.838 5.085) 5.407 27.541 ( 0.000 -1.105 1.890) 2.189 27.792 ( 0.000 -2.798 -1.262) 3.070 27.842 ( 0.000 -4.123 -3.072) 5.142 28.539 ( 0.000 -2.689 5.460) 6.086 28.578 ( 0.000 -1.866 3.156) 3.666 28.791 ( 0.000 -4.235 1.944) 4.660 28.913 ( 0.000 -6.917 -3.702) 7.845 ======================= Grid point 81 (32/48) ======================= q-point: ( 0.25 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -1.864 6.604 6.871) 9.711 1.136 ( -4.451 4.769 -1.813) 6.771 1.254 ( 5.387 15.073 0.436) 16.012 1.385 ( -2.909 11.308 3.590) 12.215 1.402 ( 0.544 0.920 0.993) 1.459 1.462 ( 0.461 5.017 -0.453) 5.058 1.529 ( 4.150 6.190 -1.013) 7.521 1.680 ( -0.969 1.749 5.299) 5.663 1.771 ( 2.333 0.154 2.232) 3.233 1.817 ( 1.698 2.564 2.606) 4.031 1.865 ( -0.462 0.945 -4.071) 4.204 1.926 ( -0.650 0.618 4.362) 4.453 1.995 ( 4.943 0.535 7.444) 8.952 2.034 ( 4.824 2.501 4.452) 7.025 2.054 ( -0.085 -0.004 1.929) 1.931 2.075 ( 0.969 -3.548 1.113) 3.843 2.090 ( 1.396 -1.662 -2.618) 3.400 2.185 ( -0.548 -3.556 -1.465) 3.885 2.272 ( 1.077 -2.908 -5.154) 6.015 2.404 ( -1.443 -0.742 -4.570) 4.850 2.461 ( 2.278 2.192 3.297) 4.568 2.518 ( 0.130 0.628 -1.256) 1.410 2.623 ( 0.017 1.430 0.426) 1.492 2.680 ( 0.249 0.278 1.934) 1.970 2.716 ( -2.979 5.274 -0.846) 6.116 2.786 ( -0.235 -0.750 -1.798) 1.962 2.796 ( -2.754 6.333 1.823) 7.142 2.902 ( -3.457 -0.006 1.045) 3.612 3.021 ( 4.946 -5.227 3.889) 8.180 3.119 ( 3.811 2.166 -2.803) 5.203 3.239 ( -4.835 -3.588 2.009) 6.347 3.308 ( -4.484 -2.197 1.516) 5.218 3.386 ( -0.790 -1.835 2.039) 2.855 3.399 ( -0.766 -1.201 2.724) 3.074 3.411 ( -1.053 -0.002 1.488) 1.823 3.474 ( -1.699 -4.453 -1.320) 4.946 3.805 ( 1.477 4.658 0.935) 4.975 3.836 ( 0.481 6.521 -0.109) 6.540 3.953 ( 0.853 5.385 1.329) 5.612 3.990 ( -0.849 5.205 5.121) 7.351 4.079 ( 1.433 0.129 0.506) 1.525 4.117 ( -1.996 2.448 1.614) 3.547 4.140 ( 1.500 2.252 -0.910) 2.855 4.180 ( -0.354 -1.342 2.437) 2.804 4.312 ( -1.466 -0.713 3.377) 3.750 4.362 ( -2.229 -3.720 -3.092) 5.326 4.422 ( 1.936 1.370 -5.077) 5.604 4.453 ( -0.355 0.059 -4.725) 4.739 4.592 ( 3.098 -2.593 -0.921) 4.144 4.720 ( -2.163 -7.564 -1.543) 8.017 4.870 ( 4.527 -10.125 -4.296) 11.894 4.984 ( -0.816 -13.004 -5.705) 14.223 5.240 ( 0.510 6.963 -0.236) 6.986 5.373 ( -4.344 9.907 -7.003) 12.887 5.511 ( 2.365 0.144 1.229) 2.669 5.674 ( -3.353 1.005 -6.432) 7.322 6.016 ( 0.847 0.648 4.644) 4.765 6.089 ( 1.149 -0.862 2.704) 3.062 6.189 ( -0.152 -2.231 3.028) 3.764 6.263 ( -1.556 -3.583 1.827) 4.312 7.026 ( 1.371 0.179 -2.864) 3.180 7.048 ( 1.510 -0.349 -3.473) 3.803 7.111 ( -1.213 -0.489 -1.216) 1.786 7.138 ( -0.948 -1.158 -2.114) 2.590 8.663 ( 0.672 0.298 0.788) 1.077 8.679 ( 0.488 0.069 0.451) 0.668 8.716 ( -0.068 -0.440 0.273) 0.522 8.739 ( -0.409 -1.044 0.235) 1.146 9.096 ( 0.646 0.440 -0.546) 0.954 9.124 ( 0.564 0.062 -1.732) 1.823 9.140 ( -0.042 -0.257 0.016) 0.260 9.182 ( -0.917 -1.033 -1.694) 2.186 11.227 ( 0.287 1.572 0.838) 1.805 11.238 ( -0.092 1.482 0.038) 1.485 11.273 ( -0.346 0.684 -0.123) 0.776 11.277 ( -0.372 0.746 -0.450) 0.947 11.434 ( 2.138 1.792 0.501) 2.835 11.469 ( 1.664 1.102 -1.136) 2.297 11.561 ( -1.585 0.867 0.697) 1.936 11.591 ( -1.845 0.180 -0.645) 1.963 12.788 ( 0.725 -0.116 -0.157) 0.750 12.791 ( 0.669 -0.213 -0.382) 0.799 12.825 ( -0.732 -0.145 -0.047) 0.747 12.827 ( -0.716 -0.216 -0.056) 0.750 13.797 ( 0.581 0.024 -0.213) 0.619 13.808 ( 0.682 -0.275 -0.531) 0.908 13.829 ( -0.500 0.036 -0.359) 0.617 13.844 ( -0.600 -0.385 -0.795) 1.068 14.487 ( 0.565 0.294 0.673) 0.926 14.500 ( 0.272 0.104 0.074) 0.300 14.534 ( -0.339 -0.408 0.789) 0.951 14.544 ( -0.537 -0.520 0.255) 0.790 24.515 ( 0.165 0.833 0.086) 0.853 24.519 ( 0.011 0.881 -0.086) 0.885 24.593 ( 0.006 -1.386 0.430) 1.451 24.596 ( 0.000 -1.392 0.210) 1.408 26.802 ( 1.172 2.823 0.606) 3.116 26.841 ( -0.147 2.551 -1.171) 2.811 26.994 ( -0.178 -1.962 1.496) 2.474 27.048 ( -2.644 -2.810 -0.260) 3.867 27.483 ( 3.246 2.103 2.023) 4.364 27.565 ( 1.380 -0.407 0.523) 1.531 27.758 ( -1.110 -2.844 0.899) 3.183 27.846 ( -1.164 -5.676 0.113) 5.795 28.548 ( 1.753 -1.096 4.667) 5.104 28.605 ( 1.450 -1.967 2.577) 3.551 28.781 ( -0.539 -4.846 0.798) 4.941 28.873 ( -3.580 -6.588 -3.615) 8.324 ======================= Grid point 82 (33/48) ======================= q-point: (-0.50 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -7.742 6.425 5.165) 11.309 0.993 ( 7.742 6.425 5.165) 11.309 1.319 ( -2.558 17.793 4.095) 18.436 1.319 ( 2.558 17.793 4.095) 18.436 1.450 ( -2.443 0.685 -4.681) 5.325 1.450 ( 2.443 0.685 -4.681) 5.325 1.616 ( -4.329 4.921 1.005) 6.631 1.616 ( 4.329 4.921 1.005) 6.631 1.813 ( -2.126 2.161 0.974) 3.184 1.813 ( 2.126 2.161 0.974) 3.184 1.905 ( -2.114 -1.474 -0.374) 2.605 1.905 ( 2.114 -1.474 -0.374) 2.605 2.036 ( -1.604 -2.227 1.470) 3.114 2.036 ( 1.604 -2.227 1.470) 3.114 2.098 ( -1.032 -2.022 -0.342) 2.296 2.098 ( 1.032 -2.022 -0.342) 2.296 2.152 ( -3.940 0.187 2.029) 4.435 2.152 ( 3.940 0.187 2.029) 4.435 2.348 ( -5.385 -3.222 -4.761) 7.878 2.348 ( 5.385 -3.222 -4.761) 7.878 2.527 ( -1.743 2.746 7.326) 8.015 2.527 ( 1.743 2.746 7.326) 8.015 2.616 ( -1.307 0.912 2.899) 3.308 2.616 ( 1.307 0.912 2.899) 3.308 2.718 ( -2.142 2.933 0.303) 3.645 2.718 ( 2.142 2.933 0.303) 3.645 2.831 ( -3.202 3.470 -2.715) 5.446 2.831 ( 3.202 3.470 -2.715) 5.446 3.149 ( -4.786 -4.739 0.864) 6.790 3.149 ( 4.786 -4.739 0.864) 6.790 3.185 ( -4.533 -2.533 2.846) 5.922 3.185 ( 4.533 -2.533 2.846) 5.922 3.385 ( -1.029 -0.722 1.890) 2.270 3.385 ( 1.029 -0.722 1.890) 2.270 3.425 ( -1.916 -2.560 -0.851) 3.309 3.425 ( 1.916 -2.560 -0.851) 3.309 3.834 ( -0.960 5.626 0.671) 5.746 3.834 ( 0.960 5.626 0.671) 5.746 3.974 ( -0.977 6.016 2.246) 6.495 3.974 ( 0.977 6.016 2.246) 6.495 4.097 ( -0.105 0.769 -0.180) 0.797 4.097 ( 0.105 0.769 -0.180) 0.797 4.164 ( -1.259 1.673 2.676) 3.398 4.164 ( 1.259 1.673 2.676) 3.398 4.313 ( -1.807 -2.548 -0.209) 3.131 4.313 ( 1.807 -2.548 -0.209) 3.131 4.446 ( -0.634 0.027 -4.530) 4.574 4.446 ( 0.634 0.027 -4.530) 4.574 4.666 ( -3.497 -3.499 -2.119) 5.382 4.666 ( 3.497 -3.499 -2.119) 5.382 4.948 ( -2.921 -11.857 -4.493) 13.012 4.948 ( 2.921 -11.857 -4.493) 13.012 5.282 ( -3.798 8.825 -3.689) 10.291 5.282 ( 3.798 8.825 -3.689) 10.291 5.586 ( -4.675 0.192 -2.750) 5.427 5.586 ( 4.675 0.192 -2.750) 5.427 6.060 ( -2.863 0.517 5.274) 6.024 6.060 ( 2.863 0.517 5.274) 6.024 6.220 ( -2.460 -3.980 0.488) 4.704 6.220 ( 2.460 -3.980 0.488) 4.704 7.056 ( -1.211 0.318 -2.422) 2.727 7.056 ( 1.211 0.318 -2.422) 2.727 7.110 ( -1.439 -1.353 -2.145) 2.916 7.110 ( 1.439 -1.353 -2.145) 2.916 8.678 ( -0.649 0.483 0.680) 1.056 8.678 ( 0.649 0.483 0.680) 1.056 8.725 ( -0.863 -1.062 0.175) 1.380 8.725 ( 0.863 -1.062 0.175) 1.380 9.115 ( -1.042 0.429 -0.656) 1.304 9.115 ( 1.042 0.429 -0.656) 1.304 9.158 ( -1.348 -0.792 -1.201) 1.971 9.158 ( 1.348 -0.792 -1.201) 1.971 11.234 ( -0.342 1.569 0.478) 1.676 11.234 ( 0.342 1.569 0.478) 1.676 11.270 ( -0.157 0.670 -0.299) 0.750 11.270 ( 0.157 0.670 -0.299) 0.750 11.480 ( -1.642 1.925 -0.174) 2.537 11.480 ( 1.642 1.925 -0.174) 2.537 11.550 ( -1.523 0.032 -0.084) 1.525 11.550 ( 1.523 0.032 -0.084) 1.525 12.805 ( -0.466 -0.127 -0.084) 0.491 12.805 ( 0.466 -0.127 -0.084) 0.491 12.810 ( -0.422 -0.228 -0.250) 0.541 12.810 ( 0.422 -0.228 -0.250) 0.541 13.812 ( -0.683 0.117 -0.459) 0.831 13.812 ( 0.683 0.117 -0.459) 0.831 13.829 ( -0.808 -0.425 -0.493) 1.038 13.829 ( 0.808 -0.425 -0.493) 1.038 14.499 ( -0.465 0.347 0.378) 0.692 14.499 ( 0.465 0.347 0.378) 0.692 14.533 ( -0.382 -0.619 0.495) 0.880 14.533 ( 0.382 -0.619 0.495) 0.880 24.518 ( -0.112 0.861 0.003) 0.868 24.518 ( 0.112 0.861 0.003) 0.868 24.595 ( -0.092 -1.375 0.273) 1.405 24.595 ( 0.092 -1.375 0.273) 1.405 26.828 ( -1.150 2.598 -0.253) 2.852 26.828 ( 1.150 2.598 -0.253) 2.852 27.004 ( -1.370 -2.134 0.784) 2.654 27.004 ( 1.370 -2.134 0.784) 2.654 27.549 ( -2.802 1.975 -1.141) 3.613 27.549 ( 2.802 1.975 -1.141) 3.613 27.790 ( -3.529 -5.489 3.605) 7.455 27.790 ( 3.529 -5.489 3.605) 7.455 28.600 ( -2.240 -0.758 3.320) 4.077 28.600 ( 2.240 -0.758 3.320) 4.077 28.799 ( -2.776 -6.044 -2.310) 7.041 28.799 ( 2.776 -6.044 -2.310) 7.041 ======================= Grid point 85 (34/48) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.000 2.600 -11.602) 11.890 1.129 ( 0.000 2.415 -3.559) 4.301 1.340 ( 0.000 -0.246 9.341) 9.345 1.366 ( 0.000 -3.453 1.655) 3.829 1.438 ( 0.000 8.674 11.533) 14.430 1.574 ( 0.000 -2.335 6.312) 6.730 1.662 ( 0.000 4.815 2.024) 5.223 1.666 ( 0.000 0.329 5.981) 5.990 1.828 ( 0.000 7.328 -1.522) 7.485 1.829 ( 0.000 2.618 3.430) 4.315 1.917 ( 0.000 -1.014 1.099) 1.495 1.957 ( 0.000 -1.295 0.944) 1.603 1.980 ( 0.000 -4.241 1.510) 4.502 1.982 ( 0.000 -2.796 1.100) 3.004 2.026 ( 0.000 5.754 3.354) 6.660 2.064 ( 0.000 2.361 -4.018) 4.660 2.131 ( 0.000 -3.966 -9.691) 10.472 2.136 ( 0.000 0.209 -0.424) 0.472 2.210 ( 0.000 8.083 2.966) 8.610 2.408 ( 0.000 -7.540 0.053) 7.540 2.485 ( 0.000 2.351 -0.445) 2.392 2.509 ( 0.000 0.189 -2.853) 2.859 2.639 ( 0.000 0.398 1.413) 1.468 2.649 ( 0.000 -0.668 0.442) 0.801 2.773 ( 0.000 1.491 2.432) 2.853 2.833 ( 0.000 -3.573 2.022) 4.106 2.847 ( 0.000 1.715 -1.925) 2.578 2.887 ( 0.000 -2.164 -1.170) 2.460 3.042 ( 0.000 9.315 4.274) 10.249 3.138 ( 0.000 2.762 -3.483) 4.445 3.290 ( 0.000 -4.391 6.742) 8.046 3.319 ( 0.000 -4.281 2.927) 5.186 3.348 ( 0.000 1.551 -0.043) 1.552 3.358 ( 0.000 0.016 -2.094) 2.095 3.410 ( 0.000 -2.724 0.211) 2.732 3.411 ( 0.000 -2.441 1.818) 3.043 3.902 ( 0.000 6.581 2.995) 7.231 3.960 ( 0.000 3.516 3.064) 4.663 4.023 ( 0.000 3.560 2.458) 4.326 4.044 ( 0.000 3.235 2.496) 4.086 4.102 ( 0.000 -1.772 -1.437) 2.282 4.106 ( 0.000 0.600 3.236) 3.291 4.114 ( 0.000 -2.763 1.904) 3.356 4.150 ( 0.000 -4.102 -1.525) 4.376 4.363 ( 0.000 4.879 0.767) 4.939 4.378 ( 0.000 1.513 -1.756) 2.318 4.433 ( 0.000 -3.121 -1.089) 3.305 4.475 ( 0.000 1.023 -3.120) 3.283 4.541 ( 0.000 0.140 -2.501) 2.505 4.576 ( 0.000 1.311 -3.191) 3.449 4.654 ( 0.000 -7.575 -6.096) 9.724 4.742 ( 0.000 -11.595 -6.562) 13.324 5.355 ( 0.000 5.403 2.370) 5.900 5.437 ( 0.000 -2.851 2.851) 4.032 5.609 ( 0.000 6.252 -9.089) 11.032 5.695 ( 0.000 -2.602 -8.087) 8.496 6.031 ( 0.000 0.128 1.582) 1.587 6.035 ( 0.000 -0.248 1.397) 1.419 6.192 ( 0.000 0.417 4.831) 4.849 6.221 ( 0.000 -2.478 4.014) 4.718 7.014 ( 0.000 0.302 -3.353) 3.367 7.021 ( 0.000 -0.404 -3.530) 3.553 7.124 ( 0.000 0.096 -1.499) 1.502 7.131 ( 0.000 -0.642 -1.778) 1.890 8.660 ( 0.000 0.326 0.626) 0.706 8.667 ( 0.000 -0.342 0.453) 0.568 8.719 ( 0.000 0.243 0.313) 0.396 8.728 ( 0.000 -0.602 0.326) 0.684 9.099 ( 0.000 0.504 -0.663) 0.833 9.109 ( 0.000 -0.481 -0.874) 0.998 9.151 ( 0.000 0.729 -0.999) 1.237 9.169 ( 0.000 -1.113 -1.502) 1.869 11.251 ( 0.000 1.088 0.602) 1.243 11.259 ( 0.000 0.422 0.072) 0.428 11.286 ( 0.000 0.287 0.047) 0.291 11.290 ( 0.000 0.064 -0.273) 0.280 11.443 ( 0.000 1.398 0.221) 1.415 11.458 ( 0.000 -0.118 -0.439) 0.455 11.599 ( 0.000 0.869 0.052) 0.870 11.611 ( 0.000 -0.310 -0.394) 0.501 12.779 ( 0.000 0.011 -0.265) 0.265 12.780 ( 0.000 -0.136 -0.362) 0.386 12.831 ( 0.000 -0.052 -0.016) 0.054 12.831 ( 0.000 -0.094 0.043) 0.104 13.792 ( 0.000 0.089 -0.172) 0.194 13.795 ( 0.000 -0.229 -0.248) 0.338 13.838 ( 0.000 0.238 -0.680) 0.720 13.843 ( 0.000 -0.342 -0.819) 0.888 14.487 ( 0.000 0.362 0.618) 0.716 14.494 ( 0.000 -0.255 0.350) 0.433 14.536 ( 0.000 0.074 0.520) 0.525 14.541 ( 0.000 -0.407 0.279) 0.493 24.533 ( 0.000 1.177 0.255) 1.205 24.539 ( 0.000 1.059 -0.026) 1.060 24.564 ( 0.000 -1.367 0.447) 1.438 24.569 ( 0.000 -1.342 0.196) 1.356 26.854 ( 0.000 3.428 0.819) 3.524 26.890 ( 0.000 1.328 -0.689) 1.496 26.960 ( 0.000 -0.883 1.143) 1.444 27.005 ( 0.000 -4.016 -0.524) 4.050 27.485 ( 0.000 2.245 4.282) 4.835 27.520 ( 0.000 -1.279 3.013) 3.273 27.751 ( 0.000 -0.928 -0.325) 0.983 27.769 ( 0.000 -2.739 -0.253) 2.750 28.528 ( 0.000 0.877 2.100) 2.276 28.549 ( 0.000 -1.174 1.716) 2.079 28.738 ( 0.000 -0.467 0.244) 0.527 28.787 ( 0.000 -5.213 -2.278) 5.689 ======================= Grid point 86 (35/48) ======================= q-point: ( 0.25 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.660 8.334 1.319) 8.463 1.196 ( 2.903 -1.730 -6.693) 7.498 1.314 ( -3.264 1.152 6.504) 7.368 1.421 ( -0.716 -6.059 2.193) 6.484 1.534 ( 6.987 6.170 5.957) 11.062 1.569 ( 3.745 4.262 4.285) 7.110 1.642 ( 1.040 6.655 -1.296) 6.860 1.763 ( 5.162 -0.554 6.574) 8.377 1.812 ( -0.982 5.451 1.760) 5.811 1.827 ( -1.050 2.249 -1.129) 2.727 1.916 ( 0.440 -1.069 1.247) 1.700 1.943 ( -0.623 0.431 0.265) 0.803 1.960 ( -1.586 -3.108 1.941) 3.992 1.988 ( 0.731 -3.131 -0.513) 3.256 2.032 ( 0.103 2.824 3.490) 4.491 2.080 ( 0.317 0.362 -2.180) 2.232 2.130 ( 1.493 -1.183 -5.866) 6.168 2.179 ( 2.415 -0.746 -4.190) 4.894 2.213 ( 0.491 4.979 0.998) 5.102 2.360 ( -3.911 -5.072 -3.637) 7.366 2.495 ( 2.630 1.347 5.214) 5.993 2.516 ( 1.213 -0.813 2.285) 2.712 2.651 ( -0.251 1.477 2.165) 2.633 2.678 ( 0.197 -0.932 3.301) 3.435 2.787 ( 1.690 2.332 -1.389) 3.197 2.807 ( -2.353 3.949 -1.828) 4.947 2.854 ( 1.525 -2.623 -0.362) 3.056 2.880 ( -0.689 -3.229 -1.563) 3.653 3.016 ( -1.037 7.223 6.225) 9.592 3.147 ( -1.743 -2.898 1.861) 3.860 3.202 ( -4.086 1.758 1.808) 4.802 3.257 ( -5.205 -3.078 2.049) 6.384 3.331 ( -1.456 -1.125 0.942) 2.067 3.362 ( -1.136 -3.271 0.704) 3.534 3.398 ( 0.187 -0.470 -0.764) 0.916 3.414 ( -0.860 -1.792 -1.861) 2.723 3.926 ( 2.127 7.017 2.534) 7.758 3.973 ( 0.733 5.599 1.270) 5.787 4.039 ( 1.538 2.173 3.001) 4.012 4.058 ( 1.157 2.829 0.992) 3.213 4.090 ( -0.665 2.121 0.731) 2.340 4.105 ( -0.558 -3.762 1.402) 4.053 4.132 ( 1.278 -2.337 2.144) 3.419 4.158 ( 0.702 -3.463 -0.395) 3.556 4.332 ( -2.613 2.557 0.609) 3.706 4.340 ( -1.883 4.010 1.482) 4.671 4.416 ( -1.241 -3.596 -0.933) 3.917 4.456 ( -1.963 -3.192 -2.118) 4.304 4.584 ( 3.434 2.565 -3.995) 5.859 4.612 ( 2.837 1.519 -4.073) 5.191 4.702 ( 3.152 -7.285 -6.040) 9.974 4.752 ( 0.637 -10.128 -6.247) 11.917 5.371 ( 1.927 6.093 0.518) 6.412 5.462 ( 2.534 -2.778 0.633) 3.813 5.556 ( -4.659 6.347 -7.305) 10.741 5.652 ( -4.124 -3.151 -7.199) 8.875 6.037 ( 1.514 1.543 2.872) 3.595 6.069 ( 2.376 -1.404 1.637) 3.208 6.164 ( -2.493 0.147 4.366) 5.030 6.197 ( -2.251 -2.919 3.408) 5.020 7.031 ( 1.527 0.382 -2.954) 3.347 7.040 ( 1.654 -0.453 -3.176) 3.610 7.108 ( -1.450 0.164 -1.648) 2.202 7.118 ( -1.307 -0.853 -1.970) 2.514 8.670 ( 0.889 0.420 0.631) 1.168 8.677 ( 0.935 -0.290 0.469) 1.085 8.713 ( -0.624 0.166 0.384) 0.751 8.722 ( -0.601 -0.713 0.354) 0.998 9.106 ( 0.766 0.604 -0.676) 1.187 9.118 ( 0.916 -0.575 -0.973) 1.455 9.144 ( -0.618 0.668 -0.888) 1.271 9.162 ( -0.730 -1.026 -1.359) 1.853 11.254 ( 0.296 1.096 0.523) 1.250 11.261 ( 0.183 0.592 0.054) 0.622 11.280 ( -0.497 0.207 0.117) 0.551 11.284 ( -0.488 -0.018 -0.202) 0.528 11.467 ( 2.201 1.394 0.186) 2.612 11.481 ( 2.115 -0.004 -0.436) 2.159 11.578 ( -1.998 0.806 0.119) 2.158 11.590 ( -1.978 -0.374 -0.364) 2.046 12.786 ( 0.703 -0.001 -0.215) 0.735 12.788 ( 0.685 -0.127 -0.306) 0.761 12.823 ( -0.742 -0.049 -0.014) 0.743 12.824 ( -0.727 -0.105 -0.038) 0.736 13.799 ( 0.656 0.131 -0.252) 0.715 13.803 ( 0.712 -0.254 -0.343) 0.830 13.831 ( -0.604 0.216 -0.604) 0.881 13.837 ( -0.623 -0.346 -0.739) 1.026 14.494 ( 0.618 0.380 0.580) 0.929 14.500 ( 0.572 -0.171 0.323) 0.679 14.529 ( -0.618 0.003 0.532) 0.816 14.534 ( -0.629 -0.445 0.298) 0.826 24.535 ( 0.197 1.213 0.220) 1.249 24.539 ( 0.048 1.167 0.008) 1.168 24.564 ( 0.038 -1.437 0.383) 1.488 24.568 ( -0.069 -1.406 0.171) 1.418 26.864 ( 0.947 3.330 0.589) 3.512 26.894 ( 0.251 2.093 -0.727) 2.229 26.950 ( -0.701 -1.787 1.035) 2.181 26.984 ( -1.742 -3.498 -0.258) 3.916 27.528 ( 3.756 2.335 3.015) 5.352 27.558 ( 3.432 -0.631 2.750) 4.442 27.717 ( -2.847 -0.769 0.500) 2.992 27.747 ( -2.411 -3.855 1.058) 4.669 28.554 ( 2.613 1.383 1.470) 3.302 28.580 ( 2.664 -0.972 0.931) 2.984 28.713 ( -2.292 -1.270 0.112) 2.623 28.753 ( -3.134 -4.949 -2.132) 6.234 ======================= Grid point 87 (36/48) ======================= q-point: (-0.50 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -6.326 9.457 3.514) 11.909 1.150 ( 6.326 9.457 3.514) 11.909 1.337 ( -5.396 -9.014 0.612) 10.524 1.337 ( 5.396 -9.014 0.612) 10.524 1.609 ( -1.675 11.404 2.352) 11.764 1.609 ( 1.675 11.404 2.352) 11.764 1.739 ( -5.959 0.613 -0.552) 6.016 1.739 ( 5.959 0.613 -0.552) 6.016 1.825 ( -0.342 2.492 1.926) 3.168 1.825 ( 0.342 2.492 1.926) 3.168 1.926 ( -1.350 -0.871 1.582) 2.255 1.926 ( 1.350 -0.871 1.582) 2.255 1.980 ( -2.703 0.335 -0.095) 2.726 1.980 ( 2.703 0.335 -0.095) 2.726 2.048 ( -2.598 -2.816 0.914) 3.939 2.048 ( 2.598 -2.816 0.914) 3.939 2.184 ( -2.572 2.886 -3.924) 5.509 2.184 ( 2.572 2.886 -3.924) 5.509 2.264 ( -4.999 -4.917 -5.880) 9.151 2.264 ( 4.999 -4.917 -5.880) 9.151 2.580 ( -1.289 2.341 7.863) 8.304 2.580 ( 1.289 2.341 7.863) 8.304 2.614 ( -2.696 -1.109 6.754) 7.356 2.614 ( 2.696 -1.109 6.754) 7.356 2.794 ( -1.161 4.640 -2.067) 5.211 2.794 ( 1.161 4.640 -2.067) 5.211 2.868 ( -0.581 -1.406 -2.688) 3.089 2.868 ( 0.581 -1.406 -2.688) 3.089 3.086 ( -5.821 0.779 4.623) 7.474 3.086 ( 5.821 0.779 4.623) 7.474 3.145 ( -3.020 -3.147 2.470) 5.012 3.145 ( 3.020 -3.147 2.470) 5.012 3.355 ( -2.534 -0.138 -1.439) 2.918 3.355 ( 2.534 -0.138 -1.439) 2.918 3.386 ( -1.458 -2.422 -1.627) 3.262 3.386 ( 1.458 -2.422 -1.627) 3.262 3.968 ( -1.447 7.506 1.232) 7.743 3.968 ( 1.447 7.506 1.232) 7.743 4.071 ( -1.307 1.223 2.030) 2.707 4.071 ( 1.307 1.223 2.030) 2.707 4.083 ( -1.232 0.178 0.509) 1.345 4.083 ( 1.232 0.178 0.509) 1.345 4.159 ( -0.940 -3.418 1.145) 3.725 4.159 ( 0.940 -3.418 1.145) 3.725 4.309 ( -0.631 3.928 2.556) 4.729 4.309 ( 0.631 3.928 2.556) 4.729 4.416 ( -1.409 -4.725 -1.303) 5.100 4.416 ( 1.409 -4.725 -1.303) 5.100 4.638 ( -0.959 2.403 -4.513) 5.202 4.638 ( 0.959 2.403 -4.513) 5.202 4.748 ( -1.262 -8.227 -5.951) 10.232 4.748 ( 1.262 -8.227 -5.951) 10.232 5.442 ( -4.964 7.204 -3.890) 9.574 5.442 ( 4.964 7.204 -3.890) 9.574 5.551 ( -5.123 -3.814 -3.476) 7.271 5.551 ( 5.123 -3.814 -3.476) 7.271 6.085 ( -2.436 2.180 4.009) 5.173 6.085 ( 2.436 2.180 4.009) 5.173 6.143 ( -2.326 -3.710 2.247) 4.921 6.143 ( 2.326 -3.710 2.247) 4.921 7.066 ( -1.216 0.747 -2.395) 2.788 7.066 ( 1.216 0.747 -2.395) 2.788 7.085 ( -1.293 -1.180 -2.284) 2.877 7.085 ( 1.293 -1.180 -2.284) 2.877 8.689 ( -0.666 0.705 0.576) 1.127 8.689 ( 0.666 0.705 0.576) 1.127 8.705 ( -0.717 -0.929 0.407) 1.242 8.705 ( 0.717 -0.929 0.407) 1.242 9.126 ( -1.026 0.708 -0.844) 1.506 9.126 ( 1.026 0.708 -0.844) 1.506 9.142 ( -1.144 -0.860 -1.036) 1.767 9.142 ( 1.144 -0.860 -1.036) 1.767 11.261 ( -0.301 1.164 0.262) 1.231 11.261 ( 0.301 1.164 0.262) 1.231 11.275 ( -0.228 -0.220 0.004) 0.317 11.275 ( 0.228 -0.220 0.004) 0.317 11.517 ( -1.568 1.741 -0.139) 2.347 11.517 ( 1.568 1.741 -0.139) 2.347 11.543 ( -1.509 -0.836 -0.076) 1.726 11.543 ( 1.509 -0.836 -0.076) 1.726 12.804 ( -0.411 0.034 -0.106) 0.426 12.804 ( 0.411 0.034 -0.106) 0.426 12.806 ( -0.393 -0.180 -0.168) 0.464 12.806 ( 0.393 -0.180 -0.168) 0.464 13.815 ( -0.748 0.237 -0.480) 0.920 13.815 ( 0.748 0.237 -0.480) 0.920 13.821 ( -0.794 -0.368 -0.498) 1.007 13.821 ( 0.794 -0.368 -0.498) 1.007 14.508 ( -0.446 0.542 0.406) 0.811 14.508 ( 0.446 0.542 0.406) 0.811 14.520 ( -0.416 -0.662 0.446) 0.901 14.520 ( 0.416 -0.662 0.446) 0.901 24.539 ( -0.130 1.270 0.119) 1.282 24.539 ( 0.130 1.270 0.119) 1.282 24.566 ( -0.114 -1.496 0.229) 1.518 24.566 ( 0.114 -1.496 0.229) 1.518 26.887 ( -1.053 3.326 -0.048) 3.489 26.887 ( 1.053 3.326 -0.048) 3.489 26.952 ( -1.113 -3.156 0.270) 3.357 26.952 ( 1.113 -3.156 0.270) 3.357 27.602 ( -1.937 3.516 1.114) 4.166 27.602 ( 1.937 3.516 1.114) 4.166 27.686 ( -2.177 -5.024 2.861) 6.178 27.686 ( 2.177 -5.024 2.861) 6.178 28.613 ( -1.677 2.275 0.824) 2.944 28.613 ( 1.677 2.275 0.824) 2.944 28.687 ( -1.976 -5.118 -1.290) 5.636 28.687 ( 1.976 -5.118 -1.290) 5.636 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 0.000 0.000 -13.130) 13.130 0.818 ( 0.000 0.000 13.130) 13.130 0.986 ( 0.000 0.000 -0.696) 0.696 0.986 ( 0.000 0.000 0.696) 0.696 1.265 ( 0.000 0.000 -3.893) 3.893 1.265 ( 0.000 0.000 3.893) 3.893 1.749 ( 0.000 0.000 -8.126) 8.126 1.749 ( 0.000 0.000 8.126) 8.126 1.780 ( 0.000 0.000 -4.380) 4.380 1.780 ( 0.000 0.000 4.380) 4.380 1.883 ( 0.000 0.000 -7.643) 7.643 1.883 ( 0.000 0.000 7.643) 7.643 1.963 ( 0.000 0.000 -7.332) 7.332 1.963 ( 0.000 0.000 7.332) 7.332 2.128 ( 0.000 0.000 -0.711) 0.711 2.128 ( 0.000 0.000 0.711) 0.711 2.205 ( 0.000 0.000 -11.752) 11.752 2.205 ( 0.000 0.000 11.752) 11.752 2.342 ( 0.000 0.000 -6.348) 6.348 2.342 ( 0.000 0.000 6.348) 6.348 2.426 ( 0.000 0.000 -5.163) 5.163 2.426 ( 0.000 0.000 5.163) 5.163 2.550 ( 0.000 0.000 -0.311) 0.311 2.550 ( 0.000 0.000 0.311) 0.311 2.645 ( 0.000 0.000 -1.076) 1.076 2.645 ( 0.000 0.000 1.076) 1.076 2.797 ( 0.000 0.000 -4.396) 4.396 2.797 ( 0.000 0.000 4.396) 4.396 3.167 ( 0.000 0.000 -6.381) 6.381 3.167 ( 0.000 0.000 6.381) 6.381 3.341 ( 0.000 0.000 -1.992) 1.992 3.341 ( 0.000 0.000 1.992) 1.992 3.386 ( 0.000 0.000 -12.048) 12.048 3.386 ( 0.000 0.000 12.048) 12.048 3.664 ( 0.000 0.000 -8.251) 8.251 3.664 ( 0.000 0.000 8.251) 8.251 3.670 ( 0.000 0.000 -0.907) 0.907 3.670 ( 0.000 0.000 0.907) 0.907 3.762 ( 0.000 0.000 -0.031) 0.031 3.762 ( 0.000 0.000 0.031) 0.031 4.054 ( 0.000 0.000 -5.164) 5.164 4.054 ( 0.000 0.000 5.164) 5.164 4.139 ( 0.000 0.000 -8.437) 8.437 4.139 ( 0.000 0.000 8.437) 8.437 4.445 ( 0.000 0.000 -1.590) 1.590 4.445 ( 0.000 0.000 1.590) 1.590 4.511 ( 0.000 0.000 -9.657) 9.657 4.511 ( 0.000 0.000 9.657) 9.657 4.738 ( 0.000 0.000 -13.164) 13.164 4.738 ( 0.000 0.000 13.164) 13.164 5.029 ( 0.000 0.000 -1.192) 1.192 5.029 ( 0.000 0.000 1.192) 1.192 5.256 ( 0.000 0.000 -9.334) 9.334 5.256 ( 0.000 0.000 9.334) 9.334 5.463 ( 0.000 0.000 -1.869) 1.869 5.463 ( 0.000 0.000 1.869) 1.869 6.089 ( 0.000 0.000 -0.139) 0.139 6.089 ( 0.000 0.000 0.139) 0.139 6.334 ( 0.000 0.000 -3.451) 3.451 6.334 ( 0.000 0.000 3.451) 3.451 6.980 ( 0.000 0.000 -0.833) 0.833 6.980 ( 0.000 0.000 0.833) 0.833 7.138 ( 0.000 0.000 -0.428) 0.428 7.138 ( 0.000 0.000 0.428) 0.428 8.673 ( 0.000 0.000 -0.574) 0.574 8.673 ( 0.000 0.000 0.574) 0.574 8.748 ( 0.000 0.000 -1.687) 1.687 8.748 ( 0.000 0.000 1.687) 1.687 9.083 ( 0.000 0.000 -0.756) 0.756 9.083 ( 0.000 0.000 0.756) 0.756 9.171 ( 0.000 0.000 -1.846) 1.846 9.171 ( 0.000 0.000 1.846) 1.846 11.201 ( 0.000 0.000 -0.207) 0.207 11.201 ( 0.000 0.000 0.207) 0.207 11.245 ( 0.000 0.000 -0.357) 0.357 11.245 ( 0.000 0.000 0.357) 0.357 11.393 ( 0.000 0.000 -1.254) 1.254 11.393 ( 0.000 0.000 1.254) 1.254 11.578 ( 0.000 0.000 -1.234) 1.234 11.578 ( 0.000 0.000 1.234) 1.234 12.782 ( 0.000 0.000 -0.180) 0.180 12.782 ( 0.000 0.000 0.180) 0.180 12.839 ( 0.000 0.000 -0.199) 0.199 12.839 ( 0.000 0.000 0.199) 0.199 13.795 ( 0.000 0.000 -0.407) 0.407 13.795 ( 0.000 0.000 0.407) 0.407 13.842 ( 0.000 0.000 -0.726) 0.726 13.842 ( 0.000 0.000 0.726) 0.726 14.490 ( 0.000 0.000 -0.506) 0.506 14.490 ( 0.000 0.000 0.506) 0.506 14.560 ( 0.000 0.000 -0.322) 0.322 14.560 ( 0.000 0.000 0.322) 0.322 24.498 ( 0.000 0.000 -0.106) 0.106 24.498 ( 0.000 0.000 0.106) 0.106 24.629 ( 0.000 0.000 -0.166) 0.166 24.629 ( 0.000 0.000 0.166) 0.166 26.755 ( 0.000 0.000 -1.552) 1.552 26.755 ( 0.000 0.000 1.552) 1.552 27.079 ( 0.000 0.000 -3.068) 3.068 27.079 ( 0.000 0.000 3.068) 3.068 27.531 ( 0.000 0.000 -5.202) 5.202 27.531 ( 0.000 0.000 5.202) 5.202 27.839 ( 0.000 0.000 -0.566) 0.566 27.839 ( 0.000 0.000 0.566) 0.566 28.700 ( 0.000 0.000 -1.330) 1.330 28.700 ( 0.000 0.000 1.330) 1.330 29.004 ( 0.000 0.000 -3.576) 3.576 29.004 ( 0.000 0.000 3.576) 3.576 ======================= Grid point 107 (38/48) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 3.163 0.000 -11.726) 12.146 0.851 ( 3.163 0.000 11.726) 12.146 0.993 ( 1.410 0.000 -8.688) 8.802 0.993 ( 1.410 0.000 8.688) 8.802 1.184 ( -6.666 0.000 -6.338) 9.198 1.184 ( -6.666 0.000 6.338) 9.198 1.653 ( -8.631 0.000 -12.507) 15.196 1.653 ( -8.631 0.000 12.507) 15.196 1.794 ( 0.742 0.000 -2.923) 3.016 1.794 ( 0.742 0.000 2.923) 3.016 1.977 ( 1.176 0.000 -5.683) 5.803 1.977 ( 1.176 0.000 5.683) 5.803 1.987 ( 9.135 0.000 -2.074) 9.368 1.987 ( 9.135 0.000 2.074) 9.368 2.135 ( 0.704 0.000 -0.599) 0.924 2.135 ( 0.704 0.000 0.599) 0.924 2.195 ( -0.844 0.000 -8.522) 8.564 2.195 ( -0.844 0.000 8.522) 8.564 2.325 ( -1.376 0.000 -4.577) 4.780 2.325 ( -1.376 0.000 4.577) 4.780 2.473 ( 4.631 0.000 -2.768) 5.395 2.473 ( 4.631 0.000 2.768) 5.395 2.565 ( 1.143 0.000 -0.256) 1.171 2.565 ( 1.143 0.000 0.256) 1.171 2.677 ( 2.625 0.000 -2.125) 3.377 2.677 ( 2.625 0.000 2.125) 3.377 2.796 ( -2.315 0.000 -2.760) 3.602 2.796 ( -2.315 0.000 2.760) 3.602 3.155 ( -0.890 0.000 -4.947) 5.027 3.155 ( -0.890 0.000 4.947) 5.027 3.337 ( -0.527 0.000 -1.209) 1.319 3.337 ( -0.527 0.000 1.209) 1.319 3.426 ( 4.533 0.000 -10.982) 11.880 3.426 ( 4.533 0.000 10.982) 11.880 3.625 ( -2.422 0.000 -0.499) 2.473 3.625 ( -2.422 0.000 0.499) 2.473 3.636 ( -2.718 0.000 -7.235) 7.729 3.636 ( -2.718 0.000 7.235) 7.729 3.822 ( 4.031 0.000 -1.757) 4.397 3.822 ( 4.031 0.000 1.757) 4.397 4.016 ( -3.249 0.000 -4.443) 5.504 4.016 ( -3.249 0.000 4.443) 5.504 4.170 ( 2.974 0.000 -7.407) 7.981 4.170 ( 2.974 0.000 7.407) 7.981 4.428 ( -7.492 0.000 -7.255) 10.429 4.428 ( -7.492 0.000 7.255) 10.429 4.460 ( 1.097 0.000 -1.030) 1.505 4.460 ( 1.097 0.000 1.030) 1.505 4.712 ( -1.770 0.000 -9.261) 9.429 4.712 ( -1.770 0.000 9.261) 9.429 5.027 ( -0.186 0.000 -0.853) 0.873 5.027 ( -0.186 0.000 0.853) 0.873 5.265 ( 0.647 0.000 -6.545) 6.577 5.265 ( 0.647 0.000 6.545) 6.577 5.464 ( 0.096 0.000 -1.319) 1.322 5.464 ( 0.096 0.000 1.319) 1.322 6.113 ( 1.998 0.000 -3.338) 3.891 6.113 ( 1.998 0.000 3.338) 3.891 6.312 ( -1.815 0.000 -3.375) 3.832 6.312 ( -1.815 0.000 3.375) 3.832 7.002 ( 1.748 0.000 -0.955) 1.992 7.002 ( 1.748 0.000 0.955) 1.992 7.130 ( -0.681 0.000 -1.146) 1.333 7.130 ( -0.681 0.000 1.146) 1.333 8.675 ( 0.208 0.000 -0.597) 0.632 8.675 ( 0.208 0.000 0.597) 0.632 8.748 ( -0.032 0.000 -1.422) 1.422 8.748 ( -0.032 0.000 1.422) 1.422 9.092 ( 0.757 0.000 -0.894) 1.171 9.092 ( 0.757 0.000 0.894) 1.171 9.166 ( -0.470 0.000 -1.461) 1.535 9.166 ( -0.470 0.000 1.461) 1.535 11.202 ( 0.124 0.000 -0.147) 0.192 11.202 ( 0.124 0.000 0.147) 0.192 11.240 ( -0.332 0.000 -0.280) 0.435 11.240 ( -0.332 0.000 0.280) 0.435 11.412 ( 1.625 0.000 -1.090) 1.957 11.412 ( 1.625 0.000 1.090) 1.957 11.562 ( -1.412 0.000 -1.072) 1.773 11.562 ( -1.412 0.000 1.072) 1.773 12.790 ( 0.741 0.000 -0.136) 0.754 12.790 ( 0.741 0.000 0.136) 0.754 12.830 ( -0.806 0.000 -0.166) 0.823 12.830 ( -0.806 0.000 0.166) 0.823 13.799 ( 0.397 0.000 -0.414) 0.573 13.799 ( 0.397 0.000 0.414) 0.573 13.838 ( -0.289 0.000 -0.625) 0.689 13.838 ( -0.289 0.000 0.625) 0.689 14.493 ( 0.270 0.000 -0.392) 0.475 14.493 ( 0.270 0.000 0.392) 0.475 14.557 ( -0.303 0.000 -0.253) 0.395 14.557 ( -0.303 0.000 0.253) 0.395 24.499 ( 0.089 0.000 -0.075) 0.117 24.499 ( 0.089 0.000 0.075) 0.117 24.628 ( -0.067 0.000 -0.124) 0.141 24.628 ( -0.067 0.000 0.124) 0.141 26.762 ( 0.574 0.000 -1.133) 1.270 26.762 ( 0.574 0.000 1.133) 1.270 27.070 ( -0.704 0.000 -2.214) 2.323 27.070 ( -0.704 0.000 2.214) 2.323 27.498 ( -2.210 0.000 -4.272) 4.810 27.498 ( -2.210 0.000 4.272) 4.810 27.900 ( 4.378 0.000 -4.155) 6.036 27.900 ( 4.378 0.000 4.155) 6.036 28.706 ( 0.553 0.000 -1.701) 1.788 28.706 ( 0.553 0.000 1.701) 1.788 28.960 ( -3.637 0.000 -2.743) 4.556 28.960 ( -3.637 0.000 2.743) 4.556 ======================= Grid point 109 (39/48) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 0.000 0.000 0.000) 0.000 0.908 ( 0.000 0.000 0.000) 0.000 1.025 ( -0.000 0.000 0.000) 0.000 1.025 ( 0.000 0.000 0.000) 0.000 1.084 ( -0.000 0.000 -0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.112 ( -0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.147 ( -0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.175 ( -0.000 0.000 0.000) 0.000 2.175 ( -0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 -0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.579 ( -0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.706 ( -0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.712 ( -0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 3.144 ( -0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 -0.000) 0.000 3.535 ( -0.000 0.000 0.000) 0.000 3.561 ( -0.000 0.000 -0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.601 ( -0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 -0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.962 ( -0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 4.244 ( 0.000 0.000 -0.000) 0.000 4.244 ( -0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 -0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.473 ( 0.000 0.000 0.000) 0.000 4.473 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 0.000 0.000) 0.000 5.465 ( 0.000 0.000 0.000) 0.000 5.465 ( 0.000 0.000 0.000) 0.000 6.141 ( 0.000 0.000 0.000) 0.000 6.141 ( 0.000 0.000 0.000) 0.000 6.286 ( 0.000 0.000 0.000) 0.000 6.286 ( 0.000 0.000 0.000) 0.000 7.026 ( 0.000 0.000 0.000) 0.000 7.026 ( 0.000 0.000 0.000) 0.000 7.120 ( 0.000 0.000 0.000) 0.000 7.120 ( 0.000 0.000 0.000) 0.000 8.678 ( 0.000 0.000 0.000) 0.000 8.678 ( 0.000 0.000 0.000) 0.000 8.747 ( 0.000 0.000 0.000) 0.000 8.747 ( 0.000 0.000 0.000) 0.000 9.103 ( 0.000 0.000 0.000) 0.000 9.103 ( 0.000 0.000 0.000) 0.000 9.159 ( -0.000 0.000 0.000) 0.000 9.159 ( 0.000 0.000 0.000) 0.000 11.204 ( 0.000 0.000 -0.000) 0.000 11.204 ( 0.000 0.000 0.000) 0.000 11.236 ( 0.000 0.000 0.000) 0.000 11.236 ( 0.000 0.000 0.000) 0.000 11.436 ( 0.000 0.000 0.000) 0.000 11.436 ( 0.000 0.000 0.000) 0.000 11.540 ( -0.000 0.000 0.000) 0.000 11.540 ( 0.000 0.000 0.000) 0.000 12.808 ( -0.000 0.000 -0.000) 0.000 12.808 ( 0.000 0.000 0.000) 0.000 12.811 ( 0.000 0.000 0.000) 0.000 12.811 ( 0.000 0.000 0.000) 0.000 13.805 ( -0.000 0.000 0.000) 0.000 13.805 ( 0.000 0.000 0.000) 0.000 13.834 ( 0.000 0.000 0.000) 0.000 13.834 ( 0.000 0.000 0.000) 0.000 14.497 ( -0.000 0.000 0.000) 0.000 14.497 ( 0.000 0.000 0.000) 0.000 14.552 ( 0.000 0.000 0.000) 0.000 14.552 ( 0.000 0.000 0.000) 0.000 24.500 ( 0.000 0.000 0.000) 0.000 24.500 ( 0.000 0.000 0.000) 0.000 24.627 ( 0.000 0.000 0.000) 0.000 24.627 ( 0.000 0.000 0.000) 0.000 26.770 ( 0.000 0.000 0.000) 0.000 26.770 ( 0.000 0.000 0.000) 0.000 27.061 ( 0.000 0.000 0.000) 0.000 27.061 ( 0.000 0.000 0.000) 0.000 27.473 ( 0.000 0.000 0.000) 0.000 27.473 ( 0.000 0.000 0.000) 0.000 27.953 ( 0.000 0.000 0.000) 0.000 27.953 ( 0.000 0.000 0.000) 0.000 28.716 ( 0.000 0.000 0.000) 0.000 28.716 ( 0.000 0.000 0.000) 0.000 28.910 ( 0.000 0.000 0.000) 0.000 28.910 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 115 (40/48) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 0.000 5.058 -6.429) 8.180 0.948 ( 0.000 5.058 6.429) 8.180 1.020 ( 0.000 9.605 -5.625) 11.131 1.020 ( 0.000 9.605 5.625) 11.131 1.342 ( 0.000 7.096 -2.886) 7.661 1.342 ( 0.000 7.096 2.886) 7.661 1.707 ( 0.000 -3.614 -1.619) 3.960 1.707 ( 0.000 -3.614 1.619) 3.960 1.802 ( 0.000 1.763 -2.403) 2.980 1.802 ( 0.000 1.763 2.403) 2.980 1.871 ( 0.000 0.228 -2.667) 2.677 1.871 ( 0.000 0.228 2.667) 2.677 1.981 ( 0.000 0.782 -3.730) 3.811 1.981 ( 0.000 0.782 3.730) 3.811 2.123 ( 0.000 -0.807 -0.388) 0.895 2.123 ( 0.000 -0.807 0.388) 0.895 2.185 ( 0.000 -2.570 -9.862) 10.191 2.185 ( 0.000 -2.570 9.862) 10.191 2.326 ( 0.000 -0.500 -5.313) 5.337 2.326 ( 0.000 -0.500 5.313) 5.337 2.428 ( 0.000 0.466 -0.949) 1.057 2.428 ( 0.000 0.466 0.949) 1.057 2.590 ( 0.000 3.185 -0.990) 3.336 2.590 ( 0.000 3.185 0.990) 3.336 2.687 ( 0.000 4.283 -0.908) 4.378 2.687 ( 0.000 4.283 0.908) 4.378 2.811 ( 0.000 1.368 -4.943) 5.129 2.811 ( 0.000 1.368 4.943) 5.129 3.129 ( 0.000 -3.896 -4.829) 6.205 3.129 ( 0.000 -3.896 4.829) 6.205 3.344 ( 0.000 0.078 -4.299) 4.299 3.344 ( 0.000 0.078 4.299) 4.299 3.410 ( 0.000 2.322 -2.463) 3.385 3.410 ( 0.000 2.322 2.463) 3.385 3.544 ( 0.000 -5.898 -3.191) 6.706 3.544 ( 0.000 -5.898 3.191) 6.706 3.726 ( 0.000 2.915 -0.166) 2.920 3.726 ( 0.000 2.915 0.166) 2.920 3.872 ( 0.000 7.389 -3.910) 8.360 3.872 ( 0.000 7.389 3.910) 8.360 4.083 ( 0.000 2.981 -4.978) 5.802 4.083 ( 0.000 2.981 4.978) 5.802 4.139 ( 0.000 0.048 -8.448) 8.448 4.139 ( 0.000 0.048 8.448) 8.448 4.418 ( 0.000 -3.132 -2.601) 4.072 4.418 ( 0.000 -3.132 2.601) 4.072 4.457 ( 0.000 -4.134 -5.656) 7.006 4.457 ( 0.000 -4.134 5.656) 7.006 4.703 ( 0.000 -3.060 -11.255) 11.663 4.703 ( 0.000 -3.060 11.255) 11.663 5.067 ( 0.000 -4.017 -4.065) 5.714 5.067 ( 0.000 -4.017 4.065) 5.714 5.166 ( 0.000 0.106 -1.962) 1.965 5.166 ( 0.000 0.106 1.962) 1.965 5.526 ( 0.000 3.829 -4.257) 5.725 5.526 ( 0.000 3.829 4.257) 5.725 6.082 ( 0.000 -0.625 -0.171) 0.648 6.082 ( 0.000 -0.625 0.171) 0.648 6.319 ( 0.000 -1.425 -3.162) 3.468 6.319 ( 0.000 -1.425 3.162) 3.468 6.980 ( 0.000 -0.061 -0.773) 0.776 6.980 ( 0.000 -0.061 0.773) 0.776 7.132 ( 0.000 -0.575 -0.479) 0.748 7.132 ( 0.000 -0.575 0.479) 0.748 8.673 ( 0.000 -0.014 -0.590) 0.590 8.673 ( 0.000 -0.014 0.590) 0.590 8.743 ( 0.000 -0.478 -1.469) 1.545 8.743 ( 0.000 -0.478 1.469) 1.545 9.085 ( 0.000 0.160 -0.746) 0.763 9.085 ( 0.000 0.160 0.746) 0.763 9.167 ( 0.000 -0.445 -1.718) 1.775 9.167 ( 0.000 -0.445 1.718) 1.775 11.211 ( 0.000 1.041 -0.236) 1.067 11.211 ( 0.000 1.041 0.236) 1.067 11.255 ( 0.000 0.971 -0.261) 1.005 11.255 ( 0.000 0.971 0.261) 1.005 11.403 ( 0.000 0.956 -1.217) 1.548 11.403 ( 0.000 0.956 1.217) 1.548 11.583 ( 0.000 0.519 -1.136) 1.249 11.583 ( 0.000 0.519 1.136) 1.249 12.781 ( 0.000 -0.143 -0.150) 0.207 12.781 ( 0.000 -0.143 0.150) 0.207 12.837 ( 0.000 -0.126 -0.168) 0.210 12.837 ( 0.000 -0.126 0.168) 0.210 13.794 ( 0.000 -0.046 -0.383) 0.386 13.794 ( 0.000 -0.046 0.383) 0.386 13.839 ( 0.000 -0.211 -0.682) 0.714 13.839 ( 0.000 -0.211 0.682) 0.714 14.491 ( 0.000 0.087 -0.485) 0.493 14.491 ( 0.000 0.087 0.485) 0.493 14.557 ( 0.000 -0.312 -0.316) 0.444 14.557 ( 0.000 -0.312 0.316) 0.444 24.502 ( 0.000 0.451 -0.119) 0.467 24.502 ( 0.000 0.451 0.119) 0.467 24.621 ( 0.000 -0.842 -0.107) 0.849 24.621 ( 0.000 -0.842 0.107) 0.849 26.770 ( 0.000 1.509 -1.490) 2.120 26.770 ( 0.000 1.509 1.490) 2.120 27.072 ( 0.000 -0.838 -2.884) 3.004 27.072 ( 0.000 -0.838 2.884) 3.004 27.530 ( 0.000 0.007 -4.568) 4.568 27.530 ( 0.000 0.007 4.568) 4.568 27.822 ( 0.000 -1.666 -0.810) 1.852 27.822 ( 0.000 -1.666 0.810) 1.852 28.671 ( 0.000 -2.766 -0.556) 2.821 28.671 ( 0.000 -2.766 0.556) 2.821 28.952 ( 0.000 -4.922 -3.748) 6.186 28.952 ( 0.000 -4.922 3.748) 6.186 ======================= Grid point 117 (41/48) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 3.163 4.242 -9.470) 10.849 0.977 ( 3.163 4.242 9.470) 10.849 1.034 ( 1.635 10.938 -7.987) 13.642 1.034 ( 1.635 10.938 7.987) 13.642 1.276 ( -5.692 8.662 -5.501) 11.734 1.276 ( -5.692 8.662 5.501) 11.734 1.646 ( -7.166 -0.551 -12.723) 14.612 1.646 ( -7.166 -0.551 12.723) 14.612 1.800 ( 1.485 -0.005 -3.523) 3.823 1.800 ( 1.485 -0.005 3.523) 3.823 1.915 ( 2.984 -2.152 -3.895) 5.358 1.915 ( 2.984 -2.152 3.895) 5.358 2.038 ( 4.762 1.700 -2.087) 5.470 2.038 ( 4.762 1.700 2.087) 5.470 2.127 ( 0.302 -1.043 -0.232) 1.111 2.127 ( 0.302 -1.043 0.232) 1.111 2.172 ( -0.371 -2.237 -6.797) 7.165 2.172 ( -0.371 -2.237 6.797) 7.165 2.320 ( -0.496 -0.728 -4.916) 4.994 2.320 ( -0.496 -0.728 4.916) 4.994 2.479 ( 4.751 1.283 -1.669) 5.197 2.479 ( 4.751 1.283 1.669) 5.197 2.601 ( 0.692 3.204 -1.058) 3.444 2.601 ( 0.692 3.204 1.058) 3.444 2.689 ( 1.225 1.488 -1.657) 2.542 2.689 ( 1.225 1.488 1.657) 2.542 2.819 ( -2.075 2.008 -3.584) 4.603 2.819 ( -2.075 2.008 3.584) 4.603 3.135 ( 0.599 -2.219 -3.868) 4.499 3.135 ( 0.599 -2.219 3.868) 4.499 3.348 ( 0.859 -0.822 -4.315) 4.475 3.348 ( 0.859 -0.822 4.315) 4.475 3.404 ( -0.343 0.074 -3.780) 3.796 3.404 ( -0.343 0.074 3.780) 3.796 3.512 ( -2.442 -5.617 -2.339) 6.556 3.512 ( -2.442 -5.617 2.339) 6.556 3.731 ( 0.441 4.405 -1.205) 4.588 3.731 ( 0.441 4.405 1.205) 4.588 3.889 ( 1.285 5.571 -3.066) 6.488 3.889 ( 1.285 5.571 3.066) 6.488 4.050 ( -2.580 3.349 -3.505) 5.491 4.050 ( -2.580 3.349 3.505) 5.491 4.169 ( 2.900 0.021 -7.194) 7.757 4.169 ( 2.900 0.021 7.194) 7.757 4.383 ( -5.566 -3.697 -5.287) 8.521 4.383 ( -5.566 -3.697 5.287) 8.521 4.443 ( 1.013 -1.658 -0.863) 2.126 4.443 ( 1.013 -1.658 0.863) 2.126 4.689 ( -1.074 -2.201 -8.016) 8.382 4.689 ( -1.074 -2.201 8.016) 8.382 5.078 ( 0.916 -0.942 -2.012) 2.403 5.078 ( 0.916 -0.942 2.012) 2.403 5.151 ( -1.228 -3.552 -2.499) 4.513 5.151 ( -1.228 -3.552 2.499) 4.513 5.526 ( -0.025 3.617 -3.039) 4.724 5.526 ( -0.025 3.617 3.039) 4.724 6.106 ( 2.016 -0.643 -3.025) 3.691 6.106 ( 2.016 -0.643 3.025) 3.691 6.296 ( -1.959 -1.575 -3.147) 4.028 6.296 ( -1.959 -1.575 3.147) 4.028 7.001 ( 1.764 -0.072 -0.884) 1.975 7.001 ( 1.764 -0.072 0.884) 1.975 7.122 ( -0.835 -0.738 -1.043) 1.527 7.122 ( -0.835 -0.738 1.043) 1.527 8.676 ( 0.298 0.104 -0.599) 0.677 8.676 ( 0.298 0.104 0.599) 0.677 8.742 ( -0.083 -0.554 -1.261) 1.380 8.742 ( -0.083 -0.554 1.261) 1.380 9.093 ( 0.733 0.141 -0.852) 1.132 9.093 ( 0.733 0.141 0.852) 1.132 9.162 ( -0.460 -0.437 -1.377) 1.516 9.162 ( -0.460 -0.437 1.377) 1.516 11.213 ( 0.117 1.033 -0.171) 1.054 11.213 ( 0.117 1.033 0.171) 1.054 11.251 ( -0.340 0.962 -0.215) 1.043 11.251 ( -0.340 0.962 0.215) 1.043 11.422 ( 1.683 1.014 -1.059) 2.232 11.422 ( 1.683 1.014 1.059) 2.232 11.567 ( -1.468 0.463 -1.002) 1.837 11.567 ( -1.468 0.463 1.002) 1.837 12.789 ( 0.747 -0.137 -0.115) 0.768 12.789 ( 0.747 -0.137 0.115) 0.768 12.829 ( -0.804 -0.124 -0.139) 0.826 12.829 ( -0.804 -0.124 0.139) 0.826 13.799 ( 0.423 -0.023 -0.400) 0.582 13.799 ( 0.423 -0.023 0.400) 0.582 13.836 ( -0.323 -0.244 -0.599) 0.723 13.836 ( -0.323 -0.244 0.599) 0.723 14.494 ( 0.297 0.119 -0.380) 0.496 14.494 ( 0.297 0.119 0.380) 0.496 14.553 ( -0.332 -0.346 -0.253) 0.542 14.553 ( -0.332 -0.346 0.253) 0.542 24.504 ( 0.088 0.450 -0.085) 0.467 24.504 ( 0.088 0.450 0.085) 0.467 24.620 ( -0.054 -0.827 -0.085) 0.833 24.620 ( -0.054 -0.827 0.085) 0.833 26.776 ( 0.563 1.486 -1.093) 1.929 26.776 ( 0.563 1.486 1.093) 1.929 27.061 ( -0.884 -1.036 -2.022) 2.438 27.061 ( -0.884 -1.036 2.022) 2.438 27.506 ( -1.604 0.913 -3.833) 4.254 27.506 ( -1.604 0.913 3.833) 4.254 27.873 ( 3.709 -2.642 -3.897) 5.994 27.873 ( 3.709 -2.642 3.897) 5.994 28.678 ( 0.723 -2.575 -1.535) 3.083 28.678 ( 0.723 -2.575 1.535) 3.083 28.913 ( -3.293 -4.520 -2.784) 6.247 28.913 ( -3.293 -4.520 2.784) 6.247 ======================= Grid point 119 (42/48) ======================= q-point: (-0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -0.000 1.672 0.000) 1.672 1.038 ( 0.000 1.672 0.000) 1.672 1.065 ( -0.000 13.864 -0.000) 13.864 1.065 ( 0.000 13.864 -0.000) 13.864 1.186 ( -0.000 9.662 -0.000) 9.662 1.186 ( 0.000 9.662 -0.000) 9.662 1.542 ( -0.000 0.925 0.000) 0.925 1.542 ( 0.000 0.925 0.000) 0.925 1.817 ( -0.000 1.456 -0.000) 1.456 1.817 ( 0.000 1.456 -0.000) 1.456 1.952 ( 0.000 -3.537 0.000) 3.537 1.952 ( 0.000 -3.537 0.000) 3.537 2.100 ( -0.000 -0.983 -0.000) 0.983 2.100 ( 0.000 -0.983 -0.000) 0.983 2.118 ( -0.000 -1.999 0.000) 1.999 2.118 ( -0.000 -1.999 0.000) 1.999 2.185 ( 0.000 -0.491 0.000) 0.491 2.185 ( -0.000 -0.491 0.000) 0.491 2.311 ( -0.000 0.072 0.000) 0.072 2.311 ( 0.000 0.072 0.000) 0.072 2.594 ( -0.000 1.489 -0.000) 1.489 2.594 ( 0.000 1.489 -0.000) 1.489 2.596 ( -0.000 1.802 0.000) 1.802 2.596 ( 0.000 1.802 0.000) 1.802 2.715 ( -0.000 1.197 -0.000) 1.197 2.715 ( 0.000 1.197 0.000) 1.197 2.735 ( -0.000 2.193 0.000) 2.193 2.735 ( 0.000 2.193 -0.000) 2.193 3.144 ( -0.000 -0.251 0.000) 0.251 3.144 ( 0.000 -0.251 0.000) 0.251 3.357 ( -0.000 1.342 -0.000) 1.342 3.357 ( 0.000 1.342 -0.000) 1.342 3.411 ( -0.000 -6.921 0.000) 6.921 3.411 ( 0.000 -6.921 0.000) 6.921 3.481 ( -0.000 -4.650 0.000) 4.650 3.481 ( 0.000 -4.650 0.000) 4.650 3.737 ( -0.000 6.242 0.000) 6.242 3.737 ( 0.000 6.242 0.000) 6.242 3.905 ( -0.000 2.910 -0.000) 2.910 3.905 ( 0.000 2.910 -0.000) 2.910 4.017 ( -0.000 4.651 0.000) 4.651 4.017 ( 0.000 4.651 0.000) 4.651 4.239 ( -0.000 -0.588 0.000) 0.588 4.239 ( 0.000 -0.588 0.000) 0.588 4.275 ( 0.000 -1.025 -0.000) 1.025 4.275 ( 0.000 -1.025 -0.000) 1.025 4.458 ( -0.000 -1.476 0.000) 1.476 4.458 ( 0.000 -1.476 0.000) 1.476 4.675 ( 0.000 -1.617 0.000) 1.617 4.675 ( 0.000 -1.617 0.000) 1.617 5.092 ( -0.000 6.399 0.000) 6.399 5.092 ( 0.000 6.399 0.000) 6.399 5.133 ( -0.000 -11.432 0.000) 11.432 5.133 ( 0.000 -11.432 0.000) 11.432 5.526 ( 0.000 3.401 0.000) 3.401 5.526 ( 0.000 3.401 0.000) 3.401 6.136 ( -0.000 -0.505 -0.000) 0.505 6.136 ( 0.000 -0.505 -0.000) 0.505 6.267 ( -0.000 -1.856 0.000) 1.856 6.267 ( 0.000 -1.856 0.000) 1.856 7.026 ( -0.000 0.030 0.000) 0.030 7.026 ( 0.000 0.030 0.000) 0.030 7.110 ( -0.000 -1.002 0.000) 1.002 7.110 ( 0.000 -1.002 0.000) 1.002 8.680 ( 0.000 0.223 -0.000) 0.223 8.680 ( -0.000 0.223 0.000) 0.223 8.741 ( -0.000 -0.623 0.000) 0.623 8.741 ( 0.000 -0.623 0.000) 0.623 9.104 ( 0.000 0.111 0.000) 0.111 9.104 ( 0.000 0.111 0.000) 0.111 9.154 ( -0.000 -0.426 0.000) 0.426 9.154 ( 0.000 -0.426 0.000) 0.426 11.214 ( -0.000 1.026 -0.000) 1.026 11.214 ( 0.000 1.026 -0.000) 1.026 11.247 ( -0.000 0.954 0.000) 0.954 11.247 ( 0.000 0.954 0.000) 0.954 11.447 ( -0.000 1.150 0.000) 1.150 11.447 ( 0.000 1.150 0.000) 1.150 11.544 ( -0.000 0.328 0.000) 0.328 11.544 ( 0.000 0.328 0.000) 0.328 12.807 ( -0.000 -0.139 0.000) 0.139 12.807 ( 0.000 -0.139 0.000) 0.139 12.810 ( -0.000 -0.113 -0.000) 0.113 12.810 ( 0.000 -0.113 -0.000) 0.113 13.805 ( -0.000 0.035 0.000) 0.035 13.805 ( 0.000 0.035 0.000) 0.035 13.831 ( -0.000 -0.312 0.000) 0.312 13.831 ( 0.000 -0.312 -0.000) 0.312 14.498 ( -0.000 0.166 -0.000) 0.166 14.498 ( 0.000 0.166 -0.000) 0.166 14.548 ( -0.000 -0.395 0.000) 0.395 14.548 ( 0.000 -0.395 0.000) 0.395 24.505 ( 0.000 0.449 0.000) 0.449 24.505 ( 0.000 0.449 0.000) 0.449 24.619 ( -0.000 -0.813 0.000) 0.813 24.619 ( 0.000 -0.813 0.000) 0.813 26.784 ( -0.000 1.471 0.000) 1.471 26.784 ( 0.000 1.471 0.000) 1.471 27.049 ( -0.000 -1.227 -0.000) 1.227 27.049 ( 0.000 -1.227 -0.000) 1.227 27.488 ( 0.000 1.598 0.000) 1.598 27.488 ( 0.000 1.598 0.000) 1.598 27.918 ( -0.000 -3.461 0.000) 3.461 27.918 ( 0.000 -3.461 0.000) 3.461 28.691 ( -0.000 -2.298 0.000) 2.298 28.691 ( 0.000 -2.298 0.000) 2.298 28.867 ( 0.000 -4.164 -0.000) 4.164 28.867 ( 0.000 -4.164 -0.000) 4.164 ======================= Grid point 125 (43/48) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 0.000 0.147 -3.204) 3.207 0.965 ( 0.000 0.147 3.204) 3.207 1.315 ( 0.000 15.448 -6.235) 16.659 1.315 ( 0.000 15.448 6.235) 16.659 1.475 ( 0.000 4.073 -1.474) 4.332 1.475 ( 0.000 4.073 1.474) 4.332 1.663 ( 0.000 1.287 -4.129) 4.325 1.663 ( 0.000 1.287 4.129) 4.325 1.852 ( 0.000 3.082 -0.239) 3.091 1.852 ( 0.000 3.082 0.240) 3.091 1.873 ( 0.000 -0.881 -2.844) 2.978 1.873 ( 0.000 -0.881 2.844) 2.978 1.996 ( 0.000 1.061 -0.411) 1.137 1.996 ( 0.000 1.061 0.411) 1.137 2.083 ( 0.000 -3.469 -0.380) 3.489 2.083 ( 0.000 -3.469 0.380) 3.489 2.128 ( 0.000 -1.598 -3.034) 3.429 2.128 ( 0.000 -1.598 3.034) 3.429 2.320 ( 0.000 -0.787 -9.191) 9.225 2.320 ( 0.000 -0.787 9.191) 9.225 2.453 ( 0.000 2.134 -0.719) 2.251 2.453 ( 0.000 2.134 0.719) 2.251 2.657 ( 0.000 3.644 -0.981) 3.774 2.657 ( 0.000 3.644 0.981) 3.774 2.770 ( 0.000 1.828 -0.203) 1.840 2.770 ( 0.000 1.828 0.203) 1.840 2.854 ( 0.000 3.497 -4.346) 5.578 2.854 ( 0.000 3.497 4.346) 5.578 3.043 ( 0.000 -3.380 -1.679) 3.774 3.043 ( 0.000 -3.380 1.679) 3.774 3.332 ( 0.000 -0.926 -2.659) 2.816 3.332 ( 0.000 -0.926 2.659) 2.816 3.443 ( 0.000 -0.381 -2.656) 2.683 3.443 ( 0.000 -0.381 2.656) 2.683 3.462 ( 0.000 -2.758 -0.775) 2.865 3.462 ( 0.000 -2.758 0.775) 2.865 3.808 ( 0.000 5.994 -1.306) 6.135 3.808 ( 0.000 5.994 1.306) 6.135 3.991 ( 0.000 4.285 -4.037) 5.888 3.991 ( 0.000 4.285 4.037) 5.888 4.146 ( 0.000 0.721 -6.103) 6.145 4.146 ( 0.000 0.721 6.103) 6.145 4.155 ( 0.000 3.211 -3.125) 4.481 4.155 ( 0.000 3.211 3.125) 4.481 4.343 ( 0.000 -2.377 -2.968) 3.802 4.343 ( 0.000 -2.377 2.968) 3.802 4.396 ( 0.000 -2.064 -2.395) 3.162 4.396 ( 0.000 -2.064 2.395) 3.162 4.629 ( 0.000 -4.467 -7.733) 8.931 4.629 ( 0.000 -4.467 7.733) 8.931 4.851 ( 0.000 -13.213 -6.430) 14.694 4.851 ( 0.000 -13.213 6.430) 14.694 5.294 ( 0.000 8.094 -4.352) 9.190 5.294 ( 0.000 8.094 4.352) 9.190 5.570 ( 0.000 0.456 -5.601) 5.619 5.570 ( 0.000 0.456 5.601) 5.619 6.068 ( 0.000 -0.756 -0.197) 0.781 6.068 ( 0.000 -0.756 0.197) 0.781 6.285 ( 0.000 -1.881 -2.284) 2.959 6.285 ( 0.000 -1.881 2.284) 2.959 6.979 ( 0.000 -0.051 -0.580) 0.582 6.979 ( 0.000 -0.051 0.580) 0.582 7.119 ( 0.000 -0.704 -0.477) 0.850 7.119 ( 0.000 -0.704 0.477) 0.850 8.672 ( 0.000 -0.006 -0.528) 0.529 8.672 ( 0.000 -0.006 0.528) 0.529 8.732 ( 0.000 -0.515 -0.967) 1.095 8.732 ( 0.000 -0.515 0.967) 1.095 9.089 ( 0.000 0.284 -0.672) 0.729 9.089 ( 0.000 0.284 0.672) 0.729 9.156 ( 0.000 -0.633 -1.331) 1.474 9.156 ( 0.000 -0.633 1.331) 1.474 11.237 ( 0.000 1.393 -0.256) 1.417 11.237 ( 0.000 1.393 0.256) 1.417 11.275 ( 0.000 0.918 -0.061) 0.921 11.275 ( 0.000 0.918 0.061) 0.921 11.427 ( 0.000 1.408 -0.992) 1.722 11.427 ( 0.000 1.408 0.992) 1.722 11.595 ( 0.000 0.587 -0.839) 1.024 11.595 ( 0.000 0.587 0.839) 1.024 12.778 ( 0.000 -0.156 -0.089) 0.180 12.778 ( 0.000 -0.156 0.089) 0.180 12.834 ( 0.000 -0.156 -0.101) 0.186 12.834 ( 0.000 -0.156 0.101) 0.186 13.793 ( 0.000 -0.062 -0.290) 0.296 13.793 ( 0.000 -0.062 0.290) 0.296 13.835 ( 0.000 -0.239 -0.512) 0.565 13.835 ( 0.000 -0.239 0.512) 0.565 14.493 ( 0.000 0.149 -0.396) 0.423 14.493 ( 0.000 0.149 0.396) 0.423 14.549 ( 0.000 -0.431 -0.275) 0.511 14.549 ( 0.000 -0.431 0.275) 0.511 24.516 ( 0.000 0.910 -0.148) 0.922 24.516 ( 0.000 0.910 0.148) 0.922 24.598 ( 0.000 -1.396 -0.019) 1.396 24.598 ( 0.000 -1.396 0.019) 1.396 26.812 ( 0.000 2.838 -1.322) 3.131 26.812 ( 0.000 2.838 1.322) 3.131 27.041 ( 0.000 -2.373 -2.271) 3.284 27.041 ( 0.000 -2.373 2.271) 3.284 27.535 ( 0.000 0.589 -2.993) 3.050 27.535 ( 0.000 0.589 2.993) 3.050 27.781 ( 0.000 -2.331 -1.115) 2.584 27.781 ( 0.000 -2.331 1.115) 2.584 28.610 ( 0.000 -3.062 -0.736) 3.149 28.610 ( 0.000 -3.062 0.736) 3.149 28.839 ( 0.000 -6.028 -3.157) 6.805 28.839 ( 0.000 -6.028 3.157) 6.805 ======================= Grid point 127 (44/48) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 4.865 2.024 -7.179) 8.905 1.015 ( 4.865 2.024 7.179) 8.905 1.320 ( 0.190 13.544 -6.480) 15.016 1.320 ( 0.190 13.544 6.480) 15.016 1.467 ( -2.871 9.208 -3.385) 10.222 1.467 ( -2.871 9.208 3.385) 10.222 1.643 ( -1.434 0.780 -12.488) 12.594 1.643 ( -1.434 0.780 12.488) 12.594 1.799 ( -0.122 1.558 -4.022) 4.315 1.799 ( -0.122 1.558 4.022) 4.315 1.901 ( -0.105 -0.298 -3.751) 3.764 1.901 ( -0.105 -0.298 3.751) 3.764 2.052 ( 2.841 -0.203 -2.283) 3.651 2.052 ( 2.841 -0.203 2.283) 3.651 2.086 ( 0.522 -3.633 -0.666) 3.730 2.086 ( 0.522 -3.633 0.666) 3.730 2.125 ( 0.500 -1.285 -3.788) 4.032 2.125 ( 0.500 -1.285 3.788) 4.032 2.294 ( -1.316 -2.040 -5.375) 5.898 2.294 ( -1.316 -2.040 5.375) 5.898 2.529 ( 5.858 3.440 -0.587) 6.819 2.529 ( 5.858 3.440 0.587) 6.819 2.661 ( 0.432 2.687 -3.555) 4.477 2.661 ( 0.432 2.687 3.555) 4.477 2.739 ( -0.937 2.791 -2.273) 3.719 2.739 ( -0.937 2.791 2.273) 3.719 2.856 ( -1.956 1.200 -3.834) 4.469 2.856 ( -1.956 1.200 3.834) 4.469 3.086 ( 3.286 -1.595 -1.058) 3.803 3.086 ( 3.286 -1.595 1.058) 3.803 3.296 ( -2.717 -2.891 -3.796) 5.491 3.296 ( -2.717 -2.891 3.796) 5.491 3.407 ( -2.700 -2.477 -1.193) 3.853 3.407 ( -2.700 -2.477 1.193) 3.853 3.443 ( -1.730 -1.289 -1.052) 2.400 3.443 ( -1.730 -1.288 1.052) 2.400 3.822 ( 1.180 5.854 -0.965) 6.049 3.822 ( 1.180 5.854 0.965) 6.049 3.994 ( 0.074 4.621 -2.864) 5.437 3.994 ( 0.074 4.621 2.864) 5.437 4.119 ( -1.959 2.318 -1.841) 3.550 4.119 ( -1.959 2.318 1.841) 3.550 4.179 ( 2.461 1.132 -4.316) 5.096 4.179 ( 2.461 1.132 4.316) 5.096 4.329 ( -2.421 -0.836 -2.438) 3.536 4.329 ( -2.421 -0.836 2.438) 3.536 4.404 ( 1.339 -1.819 -1.369) 2.641 4.404 ( 1.339 -1.819 1.369) 2.641 4.631 ( 0.132 -3.554 -5.603) 6.637 4.631 ( 0.132 -3.554 5.603) 6.637 4.868 ( 1.338 -13.184 -4.371) 13.954 4.868 ( 1.338 -13.185 4.371) 13.954 5.269 ( -1.967 8.258 -3.183) 9.066 5.269 ( -1.967 8.258 3.183) 9.066 5.564 ( -0.498 0.067 -4.033) 4.064 5.564 ( -0.498 0.067 4.033) 4.064 6.092 ( 2.146 -0.704 -2.175) 3.136 6.092 ( 2.146 -0.704 2.175) 3.136 6.258 ( -2.370 -2.132 -2.397) 3.988 6.258 ( -2.370 -2.132 2.397) 3.988 7.000 ( 1.840 -0.044 -0.667) 1.957 7.000 ( 1.840 -0.044 0.667) 1.957 7.105 ( -1.208 -0.914 -0.772) 1.701 7.105 ( -1.208 -0.914 0.772) 1.701 8.679 ( 0.541 0.166 -0.541) 0.782 8.679 ( 0.541 0.166 0.541) 0.782 8.730 ( -0.254 -0.650 -0.890) 1.131 8.730 ( -0.254 -0.650 0.890) 1.131 9.097 ( 0.704 0.281 -0.730) 1.053 9.097 ( 0.704 0.281 0.730) 1.053 9.151 ( -0.454 -0.639 -1.114) 1.362 9.151 ( -0.454 -0.639 1.114) 1.362 11.238 ( 0.117 1.405 -0.195) 1.423 11.238 ( 0.117 1.405 0.195) 1.423 11.271 ( -0.357 0.906 -0.097) 0.978 11.271 ( -0.357 0.906 0.097) 0.978 11.448 ( 1.869 1.516 -0.881) 2.562 11.448 ( 1.869 1.516 0.881) 2.562 11.576 ( -1.660 0.468 -0.781) 1.893 11.576 ( -1.660 0.468 0.781) 1.893 12.786 ( 0.757 -0.152 -0.069) 0.775 12.786 ( 0.757 -0.152 0.069) 0.775 12.826 ( -0.801 -0.154 -0.081) 0.819 12.826 ( -0.801 -0.154 0.081) 0.819 13.799 ( 0.490 -0.030 -0.324) 0.588 13.799 ( 0.490 -0.030 0.324) 0.588 13.830 ( -0.410 -0.285 -0.473) 0.688 13.830 ( -0.410 -0.285 0.473) 0.688 14.498 ( 0.392 0.219 -0.327) 0.556 14.498 ( 0.392 0.219 0.327) 0.556 14.544 ( -0.432 -0.503 -0.237) 0.704 14.544 ( -0.432 -0.503 0.237) 0.704 24.517 ( 0.089 0.914 -0.106) 0.924 24.517 ( 0.089 0.914 0.106) 0.924 24.598 ( -0.032 -1.385 -0.034) 1.386 24.598 ( -0.032 -1.385 0.034) 1.386 26.818 ( 0.502 2.770 -0.989) 2.984 26.818 ( 0.502 2.770 0.989) 2.984 27.028 ( -1.104 -2.427 -1.545) 3.082 27.028 ( -1.104 -2.427 1.545) 3.082 27.535 ( -0.011 2.015 -2.736) 3.398 27.535 ( -0.011 2.015 2.736) 3.398 27.805 ( 1.826 -4.008 -3.053) 5.359 27.805 ( 1.826 -4.008 3.053) 5.359 28.622 ( 1.206 -2.734 -1.513) 3.349 28.622 ( 1.206 -2.734 1.513) 3.349 28.807 ( -2.735 -5.708 -2.293) 6.732 28.807 ( -2.735 -5.708 2.293) 6.732 ======================= Grid point 129 (45/48) ======================= q-point: (-0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -0.000 4.584 0.000) 4.584 1.098 ( 0.000 4.584 0.000) 4.584 1.309 ( 0.000 7.213 0.000) 7.213 1.309 ( -0.000 7.213 0.000) 7.213 1.416 ( -0.000 12.869 -0.000) 12.869 1.416 ( 0.000 12.869 -0.000) 12.869 1.609 ( 0.000 7.580 -0.000) 7.580 1.609 ( -0.000 7.580 -0.000) 7.580 1.842 ( 0.000 0.884 -0.000) 0.884 1.842 ( 0.000 0.884 -0.000) 0.884 1.883 ( -0.000 -2.718 0.000) 2.718 1.883 ( 0.000 -2.718 0.000) 2.718 2.072 ( -0.000 -3.091 -0.000) 3.091 2.072 ( 0.000 -3.091 -0.000) 3.091 2.085 ( 0.000 -0.404 0.000) 0.404 2.085 ( -0.000 -0.404 0.000) 0.404 2.147 ( -0.000 -2.726 0.000) 2.726 2.147 ( 0.000 -2.726 0.000) 2.726 2.283 ( -0.000 -3.476 -0.000) 3.476 2.283 ( 0.000 -3.476 0.000) 3.476 2.643 ( -0.000 3.670 -0.000) 3.670 2.643 ( 0.000 3.670 -0.000) 3.670 2.645 ( -0.000 2.750 0.000) 2.750 2.645 ( 0.000 2.750 0.000) 2.750 2.750 ( -0.000 1.802 0.000) 1.802 2.750 ( 0.000 1.802 0.000) 1.802 2.789 ( -0.000 2.950 -0.000) 2.950 2.789 ( 0.000 2.950 -0.000) 2.950 3.133 ( -0.000 -0.393 0.000) 0.393 3.133 ( 0.000 -0.393 0.000) 0.393 3.249 ( -0.000 -6.349 0.000) 6.349 3.249 ( 0.000 -6.349 0.000) 6.349 3.389 ( -0.000 -4.270 -0.000) 4.270 3.389 ( 0.000 -4.270 -0.000) 4.270 3.410 ( -0.000 -0.099 0.000) 0.099 3.410 ( 0.000 -0.099 0.000) 0.099 3.838 ( -0.000 5.675 0.000) 5.675 3.838 ( 0.000 5.675 0.000) 5.675 3.993 ( -0.000 5.169 -0.000) 5.169 3.993 ( 0.000 5.169 -0.000) 5.169 4.098 ( -0.000 2.539 -0.000) 2.539 4.098 ( 0.000 2.539 -0.000) 2.539 4.223 ( -0.000 -0.995 0.000) 0.995 4.223 ( 0.000 -0.995 0.000) 0.995 4.281 ( -0.000 2.218 -0.000) 2.218 4.281 ( 0.000 2.218 -0.000) 2.218 4.423 ( -0.000 -1.765 0.000) 1.765 4.423 ( 0.000 -1.765 0.000) 1.765 4.633 ( -0.000 -2.585 0.000) 2.585 4.633 ( 0.000 -2.585 0.000) 2.585 4.885 ( -0.000 -13.239 0.000) 13.239 4.885 ( 0.000 -13.239 0.000) 13.239 5.243 ( -0.000 8.468 0.000) 8.468 5.243 ( 0.000 8.468 0.000) 8.468 5.557 ( 0.000 -0.338 -0.000) 0.338 5.557 ( 0.000 -0.338 0.000) 0.338 6.127 ( -0.000 -0.213 -0.000) 0.213 6.127 ( 0.000 -0.213 -0.000) 0.213 6.220 ( -0.000 -2.803 0.000) 2.803 6.220 ( 0.000 -2.803 0.000) 2.803 7.028 ( -0.000 0.282 0.000) 0.282 7.028 ( 0.000 0.282 0.000) 0.282 7.085 ( -0.000 -1.431 0.000) 1.431 7.085 ( 0.000 -1.431 0.000) 1.431 8.687 ( 0.000 0.416 0.000) 0.416 8.687 ( -0.000 0.416 0.000) 0.416 8.726 ( -0.000 -0.856 0.000) 0.856 8.726 ( 0.000 -0.856 0.000) 0.856 9.108 ( 0.000 0.313 0.000) 0.313 9.108 ( -0.000 0.313 0.000) 0.313 9.143 ( -0.000 -0.687 0.000) 0.687 9.143 ( 0.000 -0.687 0.000) 0.687 11.240 ( -0.000 1.428 -0.000) 1.428 11.240 ( 0.000 1.428 -0.000) 1.428 11.266 ( -0.000 0.879 0.000) 0.879 11.266 ( 0.000 0.879 0.000) 0.879 11.478 ( -0.000 1.915 0.000) 1.915 11.478 ( 0.000 1.915 -0.000) 1.915 11.549 ( -0.000 0.060 0.000) 0.060 11.549 ( 0.000 0.060 0.000) 0.060 12.804 ( -0.000 -0.128 0.000) 0.128 12.804 ( 0.000 -0.128 0.000) 0.128 12.807 ( -0.000 -0.170 -0.000) 0.170 12.807 ( 0.000 -0.170 -0.000) 0.170 13.807 ( -0.000 0.102 0.000) 0.102 13.807 ( 0.000 0.102 0.000) 0.102 13.823 ( -0.000 -0.432 0.000) 0.432 13.823 ( 0.000 -0.432 0.000) 0.432 14.503 ( -0.000 0.360 -0.000) 0.360 14.503 ( 0.000 0.360 -0.000) 0.360 14.538 ( -0.000 -0.646 0.000) 0.646 14.538 ( 0.000 -0.646 0.000) 0.646 24.518 ( 0.000 0.918 0.000) 0.918 24.518 ( 0.000 0.918 0.000) 0.918 24.597 ( -0.000 -1.374 0.000) 1.374 24.597 ( 0.000 -1.374 0.000) 1.374 26.825 ( -0.000 2.721 0.000) 2.721 26.825 ( 0.000 2.721 0.000) 2.721 27.013 ( -0.000 -2.484 -0.000) 2.484 27.013 ( 0.000 -2.484 -0.000) 2.484 27.535 ( -0.000 3.234 0.000) 3.234 27.535 ( 0.000 3.234 0.000) 3.234 27.828 ( -0.000 -5.532 0.000) 5.532 27.828 ( 0.000 -5.532 0.000) 5.532 28.643 ( -0.000 -2.129 0.000) 2.129 28.643 ( 0.000 -2.129 0.000) 2.129 28.766 ( -0.000 -5.632 -0.000) 5.632 28.766 ( 0.000 -5.632 -0.000) 5.632 ======================= Grid point 135 (46/48) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 0.000 0.199 -1.698) 1.710 0.969 ( 0.000 0.199 1.698) 1.710 1.486 ( 0.000 -0.511 -0.241) 0.565 1.486 ( 0.000 -0.511 0.241) 0.565 1.546 ( 0.000 6.829 -1.830) 7.070 1.546 ( 0.000 6.829 1.830) 7.070 1.756 ( 0.000 5.624 -6.140) 8.327 1.756 ( 0.000 5.624 6.140) 8.327 1.834 ( 0.000 -2.393 -6.294) 6.733 1.834 ( 0.000 -2.393 6.294) 6.733 1.893 ( 0.000 1.662 -1.763) 2.423 1.893 ( 0.000 1.662 1.763) 2.423 1.982 ( 0.000 -6.181 -0.856) 6.240 1.982 ( 0.000 -6.181 0.856) 6.240 2.018 ( 0.000 0.704 -0.366) 0.793 2.018 ( 0.000 0.704 0.366) 0.793 2.178 ( 0.000 5.491 -6.639) 8.615 2.178 ( 0.000 5.491 6.639) 8.615 2.284 ( 0.000 -3.037 -10.066) 10.514 2.284 ( 0.000 -3.037 10.066) 10.514 2.494 ( 0.000 1.419 -0.739) 1.600 2.494 ( 0.000 1.419 0.739) 1.600 2.727 ( 0.000 3.242 -1.336) 3.507 2.727 ( 0.000 3.242 1.336) 3.507 2.751 ( 0.000 -1.904 -1.317) 2.315 2.751 ( 0.000 -1.904 1.317) 2.315 2.855 ( 0.000 -3.034 -0.351) 3.054 2.855 ( 0.000 -3.034 0.351) 3.054 3.093 ( 0.000 6.520 -1.233) 6.635 3.093 ( 0.000 6.520 1.233) 6.635 3.321 ( 0.000 -0.676 -0.478) 0.828 3.321 ( 0.000 -0.676 0.478) 0.828 3.383 ( 0.000 -4.626 -0.205) 4.630 3.383 ( 0.000 -4.626 0.205) 4.630 3.420 ( 0.000 -0.959 -0.778) 1.235 3.420 ( 0.000 -0.959 0.778) 1.235 3.953 ( 0.000 7.807 -2.177) 8.105 3.953 ( 0.000 7.807 2.177) 8.105 4.037 ( 0.000 0.629 -0.246) 0.676 4.037 ( 0.000 0.629 0.246) 0.676 4.128 ( 0.000 -2.902 -0.634) 2.970 4.128 ( 0.000 -2.902 0.634) 2.970 4.167 ( 0.000 -1.382 -0.714) 1.555 4.167 ( 0.000 -1.382 0.714) 1.555 4.372 ( 0.000 4.063 -3.015) 5.059 4.372 ( 0.000 4.063 3.015) 5.059 4.412 ( 0.000 3.755 -2.919) 4.757 4.412 ( 0.000 3.755 2.919) 4.757 4.538 ( 0.000 -4.091 -3.791) 5.577 4.538 ( 0.000 -4.091 3.791) 5.577 4.612 ( 0.000 -10.230 -5.280) 11.513 4.612 ( 0.000 -10.230 5.281) 11.513 5.435 ( 0.000 5.890 -5.290) 7.917 5.435 ( 0.000 5.890 5.290) 7.917 5.545 ( 0.000 -2.774 -5.547) 6.202 5.545 ( 0.000 -2.774 5.547) 6.202 6.057 ( 0.000 -0.325 -0.097) 0.339 6.057 ( 0.000 -0.325 0.097) 0.339 6.256 ( 0.000 -0.880 -0.850) 1.224 6.256 ( 0.000 -0.880 0.850) 1.224 6.978 ( 0.000 -0.013 -0.224) 0.224 6.978 ( 0.000 -0.013 0.224) 0.224 7.108 ( 0.000 -0.311 -0.213) 0.377 7.108 ( 0.000 -0.311 0.213) 0.377 8.672 ( 0.000 0.002 -0.225) 0.225 8.672 ( 0.000 0.002 0.225) 0.225 8.725 ( 0.000 -0.204 -0.340) 0.397 8.725 ( 0.000 -0.204 0.340) 0.397 9.094 ( 0.000 0.187 -0.332) 0.381 9.094 ( 0.000 0.187 0.332) 0.381 9.145 ( 0.000 -0.341 -0.565) 0.660 9.145 ( 0.000 -0.341 0.565) 0.660 11.259 ( 0.000 0.726 -0.142) 0.740 11.259 ( 0.000 0.726 0.142) 0.740 11.287 ( 0.000 0.235 -0.037) 0.238 11.287 ( 0.000 0.235 0.037) 0.238 11.449 ( 0.000 0.713 -0.402) 0.818 11.449 ( 0.000 0.713 0.402) 0.818 11.603 ( 0.000 0.230 -0.324) 0.397 11.603 ( 0.000 0.230 0.324) 0.397 12.776 ( 0.000 -0.062 -0.029) 0.068 12.776 ( 0.000 -0.062 0.029) 0.068 12.832 ( 0.000 -0.070 -0.032) 0.077 12.832 ( 0.000 -0.070 0.032) 0.077 13.792 ( 0.000 -0.029 -0.110) 0.114 13.792 ( 0.000 -0.029 0.110) 0.114 13.831 ( 0.000 -0.098 -0.192) 0.216 13.831 ( 0.000 -0.098 0.192) 0.216 14.496 ( 0.000 0.091 -0.170) 0.192 14.496 ( 0.000 0.091 0.170) 0.192 14.543 ( 0.000 -0.216 -0.125) 0.250 14.543 ( 0.000 -0.216 0.125) 0.250 24.537 ( 0.000 1.179 -0.146) 1.188 24.537 ( 0.000 1.179 0.146) 1.188 24.570 ( 0.000 -1.395 -0.107) 1.399 24.570 ( 0.000 -1.395 0.107) 1.399 26.873 ( 0.000 2.896 -0.948) 3.047 26.873 ( 0.000 2.896 0.948) 3.047 26.985 ( 0.000 -2.846 -1.254) 3.110 26.985 ( 0.000 -2.846 1.254) 3.110 27.550 ( 0.000 0.635 -1.034) 1.213 27.550 ( 0.000 0.635 1.034) 1.213 27.743 ( 0.000 -1.267 -0.588) 1.397 27.743 ( 0.000 -1.267 0.588) 1.397 28.567 ( 0.000 -1.145 -0.641) 1.312 28.567 ( 0.000 -1.145 0.641) 1.312 28.747 ( 0.000 -2.745 -1.194) 2.993 28.747 ( 0.000 -2.745 1.194) 2.993 ======================= Grid point 137 (47/48) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 7.846 1.454 -3.146) 8.577 1.054 ( 7.846 1.454 3.146) 8.577 1.470 ( -7.376 2.311 -4.316) 8.853 1.470 ( -7.376 2.311 4.316) 8.853 1.570 ( 5.954 1.109 -0.933) 6.128 1.570 ( 5.954 1.109 0.933) 6.128 1.727 ( -0.439 8.090 -7.505) 11.044 1.727 ( -0.439 8.090 7.505) 11.044 1.869 ( 0.134 -1.715 -5.443) 5.709 1.869 ( 0.134 -1.715 5.443) 5.709 1.887 ( 1.638 3.543 -3.518) 5.254 1.887 ( 1.638 3.543 3.518) 5.254 1.978 ( -0.312 -5.650 -0.443) 5.676 1.978 ( -0.312 -5.650 0.443) 5.676 2.053 ( 2.700 -0.102 -1.185) 2.951 2.053 ( 2.700 -0.102 1.185) 2.951 2.149 ( -2.674 3.486 -6.425) 7.784 2.149 ( -2.674 3.486 6.425) 7.784 2.236 ( -3.614 -4.015 -7.058) 8.888 2.236 ( -3.614 -4.015 7.058) 8.888 2.590 ( 7.389 2.209 -0.462) 7.726 2.590 ( 7.389 2.209 0.462) 7.726 2.711 ( -0.453 1.947 -5.140) 5.515 2.711 ( -0.453 1.947 5.140) 5.515 2.755 ( 0.423 -0.370 -4.342) 4.378 2.755 ( 0.423 -0.370 4.342) 4.378 2.845 ( -1.217 -1.970 -0.159) 2.321 2.845 ( -1.217 -1.970 0.159) 2.321 3.127 ( 1.966 5.275 -3.421) 6.588 3.127 ( 1.966 5.275 3.421) 6.588 3.252 ( -4.784 -2.638 -2.508) 6.011 3.252 ( -4.784 -2.638 2.508) 6.011 3.359 ( -3.806 -1.338 -1.962) 4.487 3.359 ( -3.806 -1.338 1.962) 4.487 3.390 ( -1.313 -3.364 -1.056) 3.763 3.390 ( -1.313 -3.364 1.057) 3.763 3.965 ( 0.954 7.838 -1.533) 8.043 3.965 ( 0.954 7.838 1.533) 8.043 4.056 ( 1.491 0.888 -0.443) 1.792 4.056 ( 1.491 0.888 0.443) 1.792 4.116 ( -1.038 -1.235 -0.616) 1.727 4.116 ( -1.038 -1.235 0.616) 1.727 4.173 ( 0.508 -2.592 -0.961) 2.811 4.173 ( 0.508 -2.592 0.961) 2.811 4.366 ( -0.712 3.568 -3.250) 4.878 4.366 ( -0.712 3.568 3.250) 4.878 4.407 ( -0.208 1.915 -3.430) 3.934 4.407 ( -0.208 1.915 3.430) 3.934 4.563 ( 1.978 -2.579 -2.231) 3.942 4.563 ( 1.978 -2.579 2.231) 3.942 4.636 ( 1.825 -9.220 -3.346) 9.976 4.636 ( 1.825 -9.220 3.346) 9.976 5.417 ( -1.396 6.495 -4.075) 7.794 5.417 ( -1.396 6.495 4.075) 7.794 5.529 ( -1.260 -3.423 -4.238) 5.592 5.529 ( -1.260 -3.423 4.238) 5.592 6.082 ( 2.424 -0.253 -0.838) 2.577 6.082 ( 2.424 -0.253 0.838) 2.577 6.225 ( -2.866 -1.035 -0.955) 3.193 6.225 ( -2.866 -1.035 0.955) 3.193 7.000 ( 1.964 0.003 -0.264) 1.982 7.000 ( 1.964 0.003 0.264) 1.982 7.091 ( -1.559 -0.412 -0.305) 1.641 7.091 ( -1.559 -0.412 0.305) 1.641 8.682 ( 0.822 0.097 -0.254) 0.865 8.682 ( 0.822 0.097 0.254) 0.865 8.720 ( -0.494 -0.288 -0.353) 0.671 8.720 ( -0.494 -0.288 0.353) 0.671 9.103 ( 0.752 0.215 -0.375) 0.867 9.103 ( 0.752 0.215 0.375) 0.867 9.140 ( -0.513 -0.371 -0.517) 0.817 9.140 ( -0.513 -0.371 0.517) 0.817 11.261 ( 0.195 0.783 -0.124) 0.816 11.261 ( 0.195 0.783 0.124) 0.816 11.281 ( -0.430 0.183 -0.064) 0.471 11.281 ( -0.430 0.183 0.064) 0.471 11.473 ( 2.137 0.793 -0.377) 2.311 11.473 ( 2.137 0.793 0.377) 2.311 11.582 ( -1.945 0.141 -0.326) 1.977 11.582 ( -1.945 0.141 0.326) 1.977 12.784 ( 0.762 -0.061 -0.023) 0.765 12.784 ( 0.762 -0.061 0.023) 0.765 12.823 ( -0.798 -0.068 -0.025) 0.801 12.823 ( -0.798 -0.068 0.025) 0.801 13.798 ( 0.555 -0.014 -0.132) 0.571 13.798 ( 0.555 -0.014 0.132) 0.571 13.826 ( -0.492 -0.120 -0.187) 0.540 13.826 ( -0.492 -0.120 0.187) 0.540 14.502 ( 0.561 0.155 -0.157) 0.602 14.502 ( 0.561 0.155 0.157) 0.602 14.536 ( -0.603 -0.281 -0.124) 0.677 14.536 ( -0.603 -0.281 0.124) 0.677 24.538 ( 0.124 1.248 -0.109) 1.258 24.538 ( 0.124 1.248 0.109) 1.258 24.569 ( -0.050 -1.458 -0.083) 1.461 24.569 ( -0.050 -1.458 0.083) 1.461 26.878 ( 0.514 3.028 -0.777) 3.168 26.878 ( 0.514 3.028 0.777) 3.168 26.971 ( -1.168 -2.964 -0.942) 3.322 26.971 ( -1.168 -2.964 0.942) 3.322 27.577 ( 2.366 1.904 -1.223) 3.274 27.577 ( 2.366 1.904 1.223) 3.274 27.734 ( -0.959 -2.719 -1.426) 3.217 27.734 ( -0.959 -2.719 1.426) 3.217 28.585 ( 1.850 -0.902 -0.832) 2.220 28.585 ( 1.850 -0.902 0.832) 2.220 28.718 ( -2.639 -2.726 -0.903) 3.900 28.718 ( -2.639 -2.726 0.903) 3.900 ======================= Grid point 139 (48/48) ======================= q-point: (-0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -0.000 6.408 0.000) 6.408 1.209 ( 0.000 6.408 0.000) 6.408 1.319 ( 0.000 -4.011 0.000) 4.011 1.319 ( -0.000 -4.011 0.000) 4.011 1.640 ( -0.000 8.795 -0.000) 8.795 1.640 ( 0.000 8.795 0.000) 8.795 1.725 ( -0.000 -0.014 0.000) 0.014 1.725 ( 0.000 -0.014 0.000) 0.014 1.867 ( -0.000 2.827 -0.000) 2.827 1.867 ( 0.000 2.827 -0.000) 2.827 1.927 ( -0.000 6.399 -0.000) 6.399 1.927 ( 0.000 6.399 0.000) 6.399 1.984 ( 0.000 -3.744 0.000) 3.744 1.984 ( 0.000 -3.744 0.000) 3.744 2.071 ( -0.000 -2.105 0.000) 2.105 2.071 ( 0.000 -2.105 0.000) 2.105 2.118 ( -0.000 0.205 0.000) 0.205 2.118 ( 0.000 0.205 0.000) 0.205 2.180 ( -0.000 -6.269 -0.000) 6.269 2.180 ( 0.000 -6.269 -0.000) 6.269 2.694 ( -0.000 2.313 -0.000) 2.313 2.694 ( 0.000 2.313 0.000) 2.313 2.716 ( -0.000 1.995 0.000) 1.995 2.716 ( 0.000 1.995 0.000) 1.995 2.767 ( 0.000 1.271 0.000) 1.271 2.767 ( 0.000 1.271 0.000) 1.271 2.815 ( -0.000 -1.172 -0.000) 1.172 2.815 ( 0.000 -1.172 -0.000) 1.172 3.150 ( 0.000 1.776 -0.000) 1.776 3.150 ( 0.000 1.776 0.000) 1.776 3.172 ( -0.000 -1.413 0.000) 1.413 3.172 ( 0.000 -1.413 0.000) 1.413 3.328 ( -0.000 -1.352 -0.000) 1.352 3.328 ( 0.000 -1.352 -0.000) 1.352 3.361 ( -0.000 -3.796 0.000) 3.796 3.361 ( 0.000 -3.796 0.000) 3.796 3.978 ( -0.000 7.796 0.000) 7.796 3.978 ( 0.000 7.796 0.000) 7.796 4.086 ( 0.000 4.725 -0.000) 4.725 4.086 ( 0.000 4.725 0.000) 4.725 4.090 ( -0.000 -3.225 -0.000) 3.225 4.090 ( -0.000 -3.225 -0.000) 3.225 4.180 ( 0.000 -4.126 0.000) 4.126 4.180 ( 0.000 -4.126 0.000) 4.126 4.355 ( -0.000 4.511 -0.000) 4.511 4.355 ( 0.000 4.511 -0.000) 4.511 4.405 ( -0.000 -0.462 0.000) 0.462 4.405 ( 0.000 -0.462 0.000) 0.462 4.590 ( -0.000 -0.955 0.000) 0.955 4.590 ( 0.000 -0.955 0.000) 0.955 4.658 ( -0.000 -8.797 -0.000) 8.797 4.658 ( 0.000 -8.797 -0.000) 8.797 5.400 ( -0.000 7.221 0.000) 7.221 5.400 ( 0.000 7.221 0.000) 7.221 5.512 ( 0.000 -4.202 -0.000) 4.202 5.512 ( 0.000 -4.202 0.000) 4.202 6.134 ( -0.000 1.024 -0.000) 1.024 6.134 ( 0.000 1.024 -0.000) 1.024 6.168 ( -0.000 -2.391 0.000) 2.391 6.168 ( 0.000 -2.391 0.000) 2.391 7.038 ( -0.000 0.760 0.000) 0.760 7.038 ( 0.000 0.760 0.000) 0.760 7.058 ( 0.000 -1.251 0.000) 1.251 7.058 ( 0.000 -1.251 0.000) 1.251 8.696 ( 0.000 0.589 0.000) 0.589 8.696 ( 0.000 0.589 0.000) 0.589 8.710 ( -0.000 -0.764 0.000) 0.764 8.710 ( 0.000 -0.764 0.000) 0.764 9.117 ( -0.000 0.556 0.000) 0.556 9.117 ( 0.000 0.556 0.000) 0.556 9.129 ( -0.000 -0.717 0.000) 0.717 9.129 ( 0.000 -0.717 0.000) 0.717 11.264 ( -0.000 1.007 -0.000) 1.007 11.264 ( 0.000 1.007 0.000) 1.007 11.275 ( -0.000 -0.038 0.000) 0.038 11.275 ( 0.000 -0.038 0.000) 0.038 11.516 ( -0.000 1.781 0.000) 1.781 11.516 ( 0.000 1.781 -0.000) 1.781 11.542 ( -0.000 -0.854 0.000) 0.854 11.542 ( 0.000 -0.854 0.000) 0.854 12.803 ( -0.000 0.004 0.000) 0.004 12.803 ( 0.000 0.004 0.000) 0.004 12.804 ( -0.000 -0.131 0.000) 0.131 12.804 ( 0.000 -0.131 -0.000) 0.131 13.810 ( -0.000 0.220 0.000) 0.220 13.810 ( 0.000 0.220 0.000) 0.220 13.815 ( -0.000 -0.361 0.000) 0.361 13.815 ( 0.000 -0.361 0.000) 0.361 14.512 ( -0.000 0.562 0.000) 0.562 14.512 ( 0.000 0.562 0.000) 0.562 14.525 ( -0.000 -0.690 0.000) 0.690 14.525 ( 0.000 -0.690 0.000) 0.690 24.540 ( 0.000 1.336 0.000) 1.336 24.540 ( 0.000 1.336 0.000) 1.336 24.568 ( -0.000 -1.540 0.000) 1.540 24.568 ( 0.000 -1.540 0.000) 1.540 26.886 ( -0.000 3.484 0.000) 3.484 26.886 ( 0.000 3.484 0.000) 3.484 26.955 ( -0.000 -3.409 -0.000) 3.409 26.955 ( 0.000 -3.409 -0.000) 3.409 27.613 ( -0.000 4.745 0.000) 4.745 27.613 ( 0.000 4.745 0.000) 4.745 27.716 ( 0.000 -5.750 0.000) 5.750 27.716 ( 0.000 -5.750 0.000) 5.750 28.625 ( -0.000 0.558 0.000) 0.558 28.625 ( 0.000 0.558 0.000) 0.558 28.669 ( -0.000 -3.916 -0.000) 3.916 28.669 ( 0.000 -3.916 -0.000) 3.916 =================== 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 3/18144 10.0 30.270 36.290 25.970 0.000 0.000 -0.000 3/18144 20.0 8.760 9.102 7.662 0.000 0.000 -0.000 3/18144 30.0 4.360 4.505 3.972 0.000 0.000 -0.000 3/18144 40.0 2.771 2.885 2.577 0.000 0.000 -0.000 3/18144 50.0 2.005 2.108 1.886 0.000 0.000 -0.000 3/18144 60.0 1.567 1.664 1.485 0.000 0.000 -0.000 3/18144 70.0 1.288 1.379 1.226 0.000 0.000 -0.000 3/18144 80.0 1.094 1.180 1.046 0.000 0.000 -0.000 3/18144 90.0 0.953 1.033 0.913 0.000 0.000 -0.000 3/18144 100.0 0.845 0.920 0.811 0.000 0.000 -0.000 3/18144 110.0 0.759 0.830 0.731 0.000 0.000 -0.000 3/18144 120.0 0.690 0.757 0.665 0.000 0.000 -0.000 3/18144 130.0 0.633 0.696 0.610 0.000 0.000 -0.000 3/18144 140.0 0.585 0.644 0.564 0.000 0.000 -0.000 3/18144 150.0 0.543 0.599 0.525 0.000 0.000 -0.000 3/18144 160.0 0.508 0.561 0.491 0.000 0.000 -0.000 3/18144 170.0 0.477 0.527 0.461 0.000 0.000 -0.000 3/18144 180.0 0.449 0.497 0.435 0.000 0.000 -0.000 3/18144 190.0 0.425 0.470 0.411 0.000 0.000 -0.000 3/18144 200.0 0.403 0.446 0.390 0.000 0.000 -0.000 3/18144 210.0 0.383 0.425 0.371 0.000 0.000 -0.000 3/18144 220.0 0.366 0.405 0.354 0.000 0.000 -0.000 3/18144 230.0 0.349 0.388 0.339 0.000 0.000 -0.000 3/18144 240.0 0.335 0.371 0.324 0.000 0.000 -0.000 3/18144 250.0 0.321 0.357 0.311 0.000 0.000 -0.000 3/18144 260.0 0.309 0.343 0.299 0.000 0.000 -0.000 3/18144 270.0 0.297 0.330 0.288 0.000 0.000 -0.000 3/18144 280.0 0.287 0.318 0.278 0.000 0.000 -0.000 3/18144 290.0 0.277 0.307 0.268 0.000 0.000 -0.000 3/18144 300.0 0.268 0.297 0.260 0.000 0.000 -0.000 3/18144 310.0 0.259 0.288 0.251 0.000 0.000 -0.000 3/18144 320.0 0.251 0.279 0.243 0.000 0.000 -0.000 3/18144 330.0 0.243 0.271 0.236 0.000 0.000 -0.000 3/18144 340.0 0.236 0.263 0.229 0.000 0.000 -0.000 3/18144 350.0 0.230 0.255 0.223 0.000 0.000 -0.000 3/18144 360.0 0.223 0.248 0.217 0.000 0.000 -0.000 3/18144 370.0 0.217 0.242 0.211 0.000 0.000 -0.000 3/18144 380.0 0.212 0.235 0.205 0.000 0.000 -0.000 3/18144 390.0 0.206 0.230 0.200 0.000 0.000 -0.000 3/18144 400.0 0.201 0.224 0.195 0.000 0.000 -0.000 3/18144 410.0 0.196 0.219 0.191 0.000 0.000 -0.000 3/18144 420.0 0.192 0.213 0.186 0.000 0.000 -0.000 3/18144 430.0 0.187 0.209 0.182 0.000 0.000 -0.000 3/18144 440.0 0.183 0.204 0.178 0.000 0.000 -0.000 3/18144 450.0 0.179 0.200 0.174 0.000 0.000 -0.000 3/18144 460.0 0.175 0.195 0.170 0.000 0.000 -0.000 3/18144 470.0 0.172 0.191 0.167 0.000 0.000 -0.000 3/18144 480.0 0.168 0.187 0.163 0.000 0.000 -0.000 3/18144 490.0 0.165 0.184 0.160 0.000 0.000 -0.000 3/18144 500.0 0.162 0.180 0.157 0.000 0.000 -0.000 3/18144 510.0 0.159 0.177 0.154 0.000 0.000 -0.000 3/18144 520.0 0.156 0.173 0.151 0.000 0.000 -0.000 3/18144 530.0 0.153 0.170 0.148 0.000 0.000 -0.000 3/18144 540.0 0.150 0.167 0.146 0.000 0.000 -0.000 3/18144 550.0 0.147 0.164 0.143 0.000 0.000 -0.000 3/18144 560.0 0.145 0.161 0.141 0.000 0.000 -0.000 3/18144 570.0 0.142 0.159 0.138 0.000 0.000 -0.000 3/18144 580.0 0.140 0.156 0.136 0.000 0.000 -0.000 3/18144 590.0 0.138 0.153 0.134 0.000 0.000 -0.000 3/18144 600.0 0.135 0.151 0.131 0.000 0.000 -0.000 3/18144 610.0 0.133 0.148 0.129 0.000 0.000 -0.000 3/18144 620.0 0.131 0.146 0.127 0.000 0.000 -0.000 3/18144 630.0 0.129 0.144 0.125 0.000 0.000 -0.000 3/18144 640.0 0.127 0.142 0.123 0.000 0.000 -0.000 3/18144 650.0 0.125 0.140 0.122 0.000 0.000 -0.000 3/18144 660.0 0.123 0.138 0.120 0.000 0.000 -0.000 3/18144 670.0 0.122 0.136 0.118 0.000 0.000 -0.000 3/18144 680.0 0.120 0.134 0.116 0.000 0.000 -0.000 3/18144 690.0 0.118 0.132 0.115 0.000 0.000 -0.000 3/18144 700.0 0.117 0.130 0.113 0.000 0.000 -0.000 3/18144 710.0 0.115 0.128 0.112 0.000 0.000 -0.000 3/18144 720.0 0.113 0.126 0.110 0.000 0.000 -0.000 3/18144 730.0 0.112 0.125 0.109 0.000 0.000 -0.000 3/18144 740.0 0.111 0.123 0.107 0.000 0.000 -0.000 3/18144 750.0 0.109 0.122 0.106 0.000 0.000 -0.000 3/18144 760.0 0.108 0.120 0.104 0.000 0.000 -0.000 3/18144 770.0 0.106 0.119 0.103 0.000 0.000 -0.000 3/18144 780.0 0.105 0.117 0.102 0.000 0.000 -0.000 3/18144 790.0 0.104 0.116 0.101 0.000 0.000 -0.000 3/18144 800.0 0.102 0.114 0.099 0.000 0.000 -0.000 3/18144 810.0 0.101 0.113 0.098 0.000 0.000 -0.000 3/18144 820.0 0.100 0.112 0.097 0.000 0.000 -0.000 3/18144 830.0 0.099 0.110 0.096 0.000 0.000 -0.000 3/18144 840.0 0.098 0.109 0.095 0.000 0.000 -0.000 3/18144 850.0 0.097 0.108 0.094 0.000 0.000 -0.000 3/18144 860.0 0.096 0.107 0.093 0.000 0.000 -0.000 3/18144 870.0 0.095 0.105 0.092 0.000 0.000 -0.000 3/18144 880.0 0.093 0.104 0.091 0.000 0.000 -0.000 3/18144 890.0 0.092 0.103 0.090 0.000 0.000 -0.000 3/18144 900.0 0.091 0.102 0.089 0.000 0.000 -0.000 3/18144 910.0 0.091 0.101 0.088 0.000 0.000 -0.000 3/18144 920.0 0.090 0.100 0.087 0.000 0.000 -0.000 3/18144 930.0 0.089 0.099 0.086 0.000 0.000 -0.000 3/18144 940.0 0.088 0.098 0.085 0.000 0.000 -0.000 3/18144 950.0 0.087 0.097 0.084 0.000 0.000 -0.000 3/18144 960.0 0.086 0.096 0.083 0.000 0.000 -0.000 3/18144 970.0 0.085 0.095 0.082 0.000 0.000 -0.000 3/18144 980.0 0.084 0.094 0.082 0.000 0.000 -0.000 3/18144 990.0 0.083 0.093 0.081 0.000 0.000 -0.000 3/18144 1000.0 0.083 0.092 0.080 0.000 0.000 -0.000 3/18144 Thermal conductivity related properties were written into "kappa-m476.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:13:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|