----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:07:34]------------------------- 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: [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.812941599956786 0.000000000000000 0.000000000000000 b -3.406470799978393 5.900180500062374 0.000000000000000 c 0.000000000000000 0.000000000000000 13.281019470000000 Atomic positions (fractional): *1 Li 0.31851357618447 0.31851357618447 0.23369684638844 6.941 *2 Li 0.37624851820186 0.37624851820186 0.86929513278811 6.941 3 Li 0.62375148179814 0.62375148179814 0.36929513278811 6.941 4 Li 0.68148642381553 0.68148642381553 0.73369684638844 6.941 *5 Li 0.66666666666667 0.33333333333333 0.59866660898152 6.941 6 Li 0.66666666666667 0.33333333333333 0.09866660898152 6.941 7 Li 0.00000000000000 0.68148642381553 0.23369684638844 6.941 8 Li 0.00000000000000 0.62375148179814 0.86929513278811 6.941 9 Li 0.00000000000000 0.37624851820186 0.36929513278811 6.941 10 Li 0.31851357618447 0.00000000000000 0.73369684638844 6.941 11 Li 0.00000000000000 0.31851357618447 0.73369684638844 6.941 12 Li 0.37624851820186 0.00000000000000 0.36929513278811 6.941 13 Li 0.33333333333333 0.66666666666667 0.09866660898152 6.941 14 Li 0.33333333333333 0.66666666666667 0.59866660898152 6.941 15 Li 0.62375148179814 0.00000000000000 0.86929513278811 6.941 16 Li 0.68148642381553 0.00000000000000 0.23369684638844 6.941 *17 Ti 0.00000000000000 0.00000000000000 0.00193113906118 47.867 18 Ti 0.00000000000000 0.00000000000000 0.50193113906118 47.867 *19 S 0.31515627931315 0.31515627931315 0.04986833451414 32.065 20 S 0.68484372068685 0.68484372068685 0.54986833451414 32.065 *21 S 0.66666666666667 0.33333333333333 0.78351346357742 32.065 *22 S 0.00000000000000 0.00000000000000 0.82947099474875 32.065 23 S 0.00000000000000 0.00000000000000 0.32947099474875 32.065 24 S 0.66666666666667 0.33333333333333 0.28351346357742 32.065 25 S 0.00000000000000 0.68484372068685 0.04986833451414 32.065 26 S 0.31515627931315 0.00000000000000 0.54986833451414 32.065 27 S 0.00000000000000 0.31515627931315 0.54986833451414 32.065 28 S 0.33333333333333 0.66666666666667 0.28351346357742 32.065 29 S 0.33333333333333 0.66666666666667 0.78351346357742 32.065 30 S 0.68484372068685 0.00000000000000 0.04986833451414 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.812941599956786 0.000000000000000 0.000000000000000 b -3.406470799978393 5.900180500062374 0.000000000000000 c 0.000000000000000 0.000000000000000 13.281019470000000 Atomic positions (fractional): *1 Li 0.31851357618447 0.31851357618447 0.23369684638844 6.941 > 1 *2 Li 0.37624851820186 0.37624851820186 0.86929513278811 6.941 > 2 3 Li 0.62375148179814 0.62375148179814 0.36929513278811 6.941 > 3 4 Li 0.68148642381553 0.68148642381553 0.73369684638844 6.941 > 4 *5 Li 0.66666666666667 0.33333333333333 0.59866660898152 6.941 > 5 6 Li 0.66666666666667 0.33333333333333 0.09866660898152 6.941 > 6 7 Li 0.00000000000000 0.68148642381553 0.23369684638844 6.941 > 7 8 Li 0.00000000000000 0.62375148179814 0.86929513278811 6.941 > 8 9 Li 0.00000000000000 0.37624851820186 0.36929513278811 6.941 > 9 10 Li 0.31851357618447 0.00000000000000 0.73369684638844 6.941 > 10 11 Li 0.00000000000000 0.31851357618447 0.73369684638844 6.941 > 11 12 Li 0.37624851820186 0.00000000000000 0.36929513278811 6.941 > 12 13 Li 0.33333333333333 0.66666666666667 0.09866660898152 6.941 > 13 14 Li 0.33333333333333 0.66666666666667 0.59866660898152 6.941 > 14 15 Li 0.62375148179814 0.00000000000000 0.86929513278811 6.941 > 15 16 Li 0.68148642381553 0.00000000000000 0.23369684638844 6.941 > 16 *17 Ti 0.00000000000000 0.00000000000000 0.00193113906118 47.867 > 17 18 Ti 0.00000000000000 0.00000000000000 0.50193113906118 47.867 > 18 *19 S 0.31515627931315 0.31515627931315 0.04986833451414 32.065 > 19 20 S 0.68484372068685 0.68484372068685 0.54986833451414 32.065 > 20 *21 S 0.66666666666667 0.33333333333333 0.78351346357742 32.065 > 21 *22 S 0.00000000000000 0.00000000000000 0.82947099474875 32.065 > 22 23 S 0.00000000000000 0.00000000000000 0.32947099474875 32.065 > 23 24 S 0.66666666666667 0.33333333333333 0.28351346357742 32.065 > 24 25 S 0.00000000000000 0.68484372068685 0.04986833451414 32.065 > 25 26 S 0.31515627931315 0.00000000000000 0.54986833451414 32.065 > 26 27 S 0.00000000000000 0.31515627931315 0.54986833451414 32.065 > 27 28 S 0.33333333333333 0.66666666666667 0.28351346357742 32.065 > 28 29 S 0.33333333333333 0.66666666666667 0.78351346357742 32.065 > 29 30 S 0.68484372068685 0.00000000000000 0.04986833451414 32.065 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.625883199913572 0.000000000000000 0.000000000000000 b -6.812941599956786 11.800361000124749 0.000000000000000 c 0.000000000000000 0.000000000000000 13.281019470000000 Atomic positions (fractional): *1 Li 0.15925678809224 0.15925678809224 0.23369684638844 6.941 > 1 2 Li 0.65925678809224 0.15925678809224 0.23369684638844 6.941 > 1 3 Li 0.15925678809224 0.65925678809224 0.23369684638844 6.941 > 1 4 Li 0.65925678809224 0.65925678809224 0.23369684638844 6.941 > 1 *5 Li 0.18812425910093 0.18812425910093 0.86929513278811 6.941 > 2 6 Li 0.68812425910093 0.18812425910093 0.86929513278811 6.941 > 2 7 Li 0.18812425910093 0.68812425910093 0.86929513278811 6.941 > 2 8 Li 0.68812425910093 0.68812425910093 0.86929513278811 6.941 > 2 9 Li 0.31187574089907 0.31187574089907 0.36929513278811 6.941 > 3 10 Li 0.81187574089907 0.31187574089907 0.36929513278811 6.941 > 3 11 Li 0.31187574089907 0.81187574089907 0.36929513278811 6.941 > 3 12 Li 0.81187574089907 0.81187574089907 0.36929513278811 6.941 > 3 13 Li 0.34074321190776 0.34074321190776 0.73369684638844 6.941 > 4 14 Li 0.84074321190776 0.34074321190776 0.73369684638844 6.941 > 4 15 Li 0.34074321190776 0.84074321190776 0.73369684638844 6.941 > 4 16 Li 0.84074321190776 0.84074321190776 0.73369684638844 6.941 > 4 *17 Li 0.33333333333333 0.16666666666667 0.59866660898152 6.941 > 5 18 Li 0.83333333333333 0.16666666666667 0.59866660898152 6.941 > 5 19 Li 0.33333333333333 0.66666666666667 0.59866660898152 6.941 > 5 20 Li 0.83333333333333 0.66666666666667 0.59866660898152 6.941 > 5 21 Li 0.33333333333333 0.16666666666667 0.09866660898152 6.941 > 6 22 Li 0.83333333333333 0.16666666666667 0.09866660898152 6.941 > 6 23 Li 0.33333333333333 0.66666666666667 0.09866660898152 6.941 > 6 24 Li 0.83333333333333 0.66666666666667 0.09866660898152 6.941 > 6 25 Li 0.00000000000000 0.34074321190776 0.23369684638844 6.941 > 7 26 Li 0.50000000000000 0.34074321190776 0.23369684638844 6.941 > 7 27 Li 0.00000000000000 0.84074321190776 0.23369684638844 6.941 > 7 28 Li 0.50000000000000 0.84074321190776 0.23369684638844 6.941 > 7 29 Li 0.00000000000000 0.31187574089907 0.86929513278811 6.941 > 8 30 Li 0.50000000000000 0.31187574089907 0.86929513278811 6.941 > 8 31 Li 0.00000000000000 0.81187574089907 0.86929513278811 6.941 > 8 32 Li 0.50000000000000 0.81187574089907 0.86929513278811 6.941 > 8 33 Li 0.00000000000000 0.18812425910093 0.36929513278811 6.941 > 9 34 Li 0.50000000000000 0.18812425910093 0.36929513278811 6.941 > 9 35 Li 0.00000000000000 0.68812425910093 0.36929513278811 6.941 > 9 36 Li 0.50000000000000 0.68812425910093 0.36929513278811 6.941 > 9 37 Li 0.15925678809224 0.00000000000000 0.73369684638844 6.941 > 10 38 Li 0.65925678809224 0.00000000000000 0.73369684638844 6.941 > 10 39 Li 0.15925678809224 0.50000000000000 0.73369684638844 6.941 > 10 40 Li 0.65925678809224 0.50000000000000 0.73369684638844 6.941 > 10 41 Li 0.00000000000000 0.15925678809224 0.73369684638844 6.941 > 11 42 Li 0.50000000000000 0.15925678809224 0.73369684638844 6.941 > 11 43 Li 0.00000000000000 0.65925678809224 0.73369684638844 6.941 > 11 44 Li 0.50000000000000 0.65925678809224 0.73369684638844 6.941 > 11 45 Li 0.18812425910093 0.00000000000000 0.36929513278811 6.941 > 12 46 Li 0.68812425910093 0.00000000000000 0.36929513278811 6.941 > 12 47 Li 0.18812425910093 0.50000000000000 0.36929513278811 6.941 > 12 48 Li 0.68812425910093 0.50000000000000 0.36929513278811 6.941 > 12 49 Li 0.16666666666667 0.33333333333333 0.09866660898152 6.941 > 13 50 Li 0.66666666666667 0.33333333333333 0.09866660898152 6.941 > 13 51 Li 0.16666666666667 0.83333333333333 0.09866660898152 6.941 > 13 52 Li 0.66666666666667 0.83333333333333 0.09866660898152 6.941 > 13 53 Li 0.16666666666667 0.33333333333333 0.59866660898152 6.941 > 14 54 Li 0.66666666666667 0.33333333333333 0.59866660898152 6.941 > 14 55 Li 0.16666666666667 0.83333333333333 0.59866660898152 6.941 > 14 56 Li 0.66666666666667 0.83333333333333 0.59866660898152 6.941 > 14 57 Li 0.31187574089907 0.00000000000000 0.86929513278811 6.941 > 15 58 Li 0.81187574089907 0.00000000000000 0.86929513278811 6.941 > 15 59 Li 0.31187574089907 0.50000000000000 0.86929513278811 6.941 > 15 60 Li 0.81187574089907 0.50000000000000 0.86929513278811 6.941 > 15 61 Li 0.34074321190776 0.00000000000000 0.23369684638844 6.941 > 16 62 Li 0.84074321190776 0.00000000000000 0.23369684638844 6.941 > 16 63 Li 0.34074321190776 0.50000000000000 0.23369684638844 6.941 > 16 64 Li 0.84074321190776 0.50000000000000 0.23369684638844 6.941 > 16 *65 Ti 0.00000000000000 0.00000000000000 0.00193113906118 47.867 > 17 66 Ti 0.50000000000000 0.00000000000000 0.00193113906118 47.867 > 17 67 Ti 0.00000000000000 0.50000000000000 0.00193113906118 47.867 > 17 68 Ti 0.50000000000000 0.50000000000000 0.00193113906118 47.867 > 17 69 Ti 0.00000000000000 0.00000000000000 0.50193113906118 47.867 > 18 70 Ti 0.50000000000000 0.00000000000000 0.50193113906118 47.867 > 18 71 Ti 0.00000000000000 0.50000000000000 0.50193113906118 47.867 > 18 72 Ti 0.50000000000000 0.50000000000000 0.50193113906118 47.867 > 18 *73 S 0.15757813965658 0.15757813965658 0.04986833451414 32.065 > 19 74 S 0.65757813965658 0.15757813965658 0.04986833451414 32.065 > 19 75 S 0.15757813965658 0.65757813965658 0.04986833451414 32.065 > 19 76 S 0.65757813965658 0.65757813965658 0.04986833451414 32.065 > 19 77 S 0.34242186034342 0.34242186034342 0.54986833451414 32.065 > 20 78 S 0.84242186034342 0.34242186034342 0.54986833451414 32.065 > 20 79 S 0.34242186034342 0.84242186034342 0.54986833451414 32.065 > 20 80 S 0.84242186034342 0.84242186034342 0.54986833451414 32.065 > 20 *81 S 0.33333333333333 0.16666666666667 0.78351346357742 32.065 > 21 82 S 0.83333333333333 0.16666666666667 0.78351346357742 32.065 > 21 83 S 0.33333333333333 0.66666666666667 0.78351346357742 32.065 > 21 84 S 0.83333333333333 0.66666666666667 0.78351346357742 32.065 > 21 *85 S 0.00000000000000 0.00000000000000 0.82947099474875 32.065 > 22 86 S 0.50000000000000 0.00000000000000 0.82947099474875 32.065 > 22 87 S 0.00000000000000 0.50000000000000 0.82947099474875 32.065 > 22 88 S 0.50000000000000 0.50000000000000 0.82947099474875 32.065 > 22 89 S 0.00000000000000 0.00000000000000 0.32947099474875 32.065 > 23 90 S 0.50000000000000 0.00000000000000 0.32947099474875 32.065 > 23 91 S 0.00000000000000 0.50000000000000 0.32947099474875 32.065 > 23 92 S 0.50000000000000 0.50000000000000 0.32947099474875 32.065 > 23 93 S 0.33333333333333 0.16666666666667 0.28351346357742 32.065 > 24 94 S 0.83333333333333 0.16666666666667 0.28351346357742 32.065 > 24 95 S 0.33333333333333 0.66666666666667 0.28351346357742 32.065 > 24 96 S 0.83333333333333 0.66666666666667 0.28351346357742 32.065 > 24 97 S 0.00000000000000 0.34242186034342 0.04986833451414 32.065 > 25 98 S 0.50000000000000 0.34242186034342 0.04986833451414 32.065 > 25 99 S 0.00000000000000 0.84242186034342 0.04986833451414 32.065 > 25 100 S 0.50000000000000 0.84242186034342 0.04986833451414 32.065 > 25 101 S 0.15757813965658 0.00000000000000 0.54986833451414 32.065 > 26 102 S 0.65757813965658 0.00000000000000 0.54986833451414 32.065 > 26 103 S 0.15757813965658 0.50000000000000 0.54986833451414 32.065 > 26 104 S 0.65757813965658 0.50000000000000 0.54986833451414 32.065 > 26 105 S 0.00000000000000 0.15757813965658 0.54986833451414 32.065 > 27 106 S 0.50000000000000 0.15757813965658 0.54986833451414 32.065 > 27 107 S 0.00000000000000 0.65757813965658 0.54986833451414 32.065 > 27 108 S 0.50000000000000 0.65757813965658 0.54986833451414 32.065 > 27 109 S 0.16666666666667 0.33333333333333 0.28351346357742 32.065 > 28 110 S 0.66666666666667 0.33333333333333 0.28351346357742 32.065 > 28 111 S 0.16666666666667 0.83333333333333 0.28351346357742 32.065 > 28 112 S 0.66666666666667 0.83333333333333 0.28351346357742 32.065 > 28 113 S 0.16666666666667 0.33333333333333 0.78351346357742 32.065 > 29 114 S 0.66666666666667 0.33333333333333 0.78351346357742 32.065 > 29 115 S 0.16666666666667 0.83333333333333 0.78351346357742 32.065 > 29 116 S 0.66666666666667 0.83333333333333 0.78351346357742 32.065 > 29 117 S 0.34242186034342 0.00000000000000 0.04986833451414 32.065 > 30 118 S 0.84242186034342 0.00000000000000 0.04986833451414 32.065 > 30 119 S 0.34242186034342 0.50000000000000 0.04986833451414 32.065 > 30 120 S 0.84242186034342 0.50000000000000 0.04986833451414 32.065 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4560656 -0.0000000 0.0000000 0.0000000 4.4560656 0.0000000 0.0000000 0.0000000 4.4228660 -------------------------- Born effective charges -------------------------- 1 Li 0.9820826 -0.0383454 0.1091465 -0.0383454 0.9378051 0.1890472 -0.1184891 -0.2052291 1.1791356 2 Li 0.9395074 0.0143411 -0.1769565 0.0143411 0.9560671 -0.3064977 -0.1572089 -0.2722937 0.8229508 3 Li 0.9395074 0.0143411 0.1769565 0.0143411 0.9560671 0.3064977 0.1572089 0.2722937 0.8229508 4 Li 0.9820826 -0.0383454 -0.1091465 -0.0383454 0.9378051 -0.1890472 0.1184891 0.2052291 1.1791356 5 Li 1.1444768 0.3270150 0.0000000 -0.3270150 1.1444768 0.0000000 0.0000000 -0.0000000 1.0476303 6 Li 1.1444768 -0.3270150 0.0000000 0.3270150 1.1444768 0.0000000 0.0000000 -0.0000000 1.0476303 7 Li 0.9820826 0.0383454 0.1091465 0.0383454 0.9378051 -0.1890472 -0.1184891 0.2052291 1.1791356 8 Li 0.9395074 -0.0143411 -0.1769565 -0.0143411 0.9560671 0.3064977 -0.1572089 0.2722937 0.8229508 9 Li 0.9395074 -0.0143411 0.1769565 -0.0143411 0.9560671 -0.3064977 0.1572089 -0.2722937 0.8229508 10 Li 0.9156664 -0.0000000 0.2182929 0.0000000 1.0042213 0.0000000 -0.2369781 -0.0000000 1.1791356 11 Li 0.9820826 0.0383454 -0.1091465 0.0383454 0.9378051 0.1890472 0.1184891 -0.2052291 1.1791356 12 Li 0.9643469 -0.0000000 -0.3539131 0.0000000 0.9312276 0.0000000 -0.3144177 -0.0000000 0.8229508 13 Li 1.1444768 0.3270150 0.0000000 -0.3270150 1.1444768 0.0000000 0.0000000 -0.0000000 1.0476303 14 Li 1.1444768 -0.3270150 0.0000000 0.3270150 1.1444768 0.0000000 0.0000000 -0.0000000 1.0476303 15 Li 0.9643469 -0.0000000 0.3539131 0.0000000 0.9312276 0.0000000 0.3144177 0.0000000 0.8229508 16 Li 0.9156664 -0.0000000 -0.2182929 0.0000000 1.0042213 0.0000000 0.2369781 0.0000000 1.1791356 17 Ti 2.5917573 -0.0000000 0.0000000 0.0000000 2.5917573 0.0000000 0.0000000 -0.0000000 2.2636233 18 Ti 2.5917573 -0.0000000 0.0000000 0.0000000 2.5917573 0.0000000 0.0000000 -0.0000000 2.2636233 19 S -1.3490261 -0.7856193 -0.3034688 -0.7856193 -2.2561810 -0.5256233 -0.2555621 -0.4426466 -1.3802742 20 S -1.3490261 -0.7856193 0.3034688 -0.7856193 -2.2561810 0.5256233 0.2555621 0.4426466 -1.3802742 21 S -2.0184487 -0.0852218 0.0000000 0.0852218 -2.0184487 0.0000000 0.0000000 -0.0000000 -1.7324358 22 S -1.1591961 0.0000000 0.0000000 0.0000000 -1.1591961 0.0000000 0.0000000 -0.0000000 -2.7594490 23 S -1.1591961 0.0000000 0.0000000 0.0000000 -1.1591961 0.0000000 0.0000000 -0.0000000 -2.7594490 24 S -2.0184487 0.0852218 0.0000000 -0.0852218 -2.0184487 0.0000000 0.0000000 -0.0000000 -1.7324358 25 S -1.3490261 0.7856193 -0.3034688 0.7856193 -2.2561810 0.5256233 -0.2555621 0.4426466 -1.3802742 26 S -2.7097585 -0.0000000 -0.6069375 0.0000000 -0.8954486 0.0000000 -0.5111242 -0.0000000 -1.3802742 27 S -1.3490261 0.7856193 0.3034688 0.7856193 -2.2561810 -0.5256233 0.2555621 -0.4426466 -1.3802742 28 S -2.0184487 -0.0852218 0.0000000 0.0852218 -2.0184487 0.0000000 0.0000000 -0.0000000 -1.7324358 29 S -2.0184487 0.0852218 0.0000000 -0.0852218 -2.0184487 0.0000000 0.0000000 -0.0000000 -1.7324358 30 S -2.7097585 -0.0000000 0.6069375 0.0000000 -0.8954486 0.0000000 0.5111242 0.0000000 -1.3802742 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 794 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 152 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 11 --- Block_size: 568 Use submatrix version of eigh solver. (1) Block: 568 / 568 (2) Block: 250 / 568 (2) 244 eigenvectors found. (2) Block: 500 / 568 (2) 244 eigenvectors found. (2) Block: 568 / 568 (2) 66 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 562 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 11 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (214, 207), data: True |-- (568, 562), data: False |-- (568, 562), data: False |-- (568, 8), data: (568, 14) @ (14, 8) |-- (68, 66), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 8), data: (660, 20) @ (20, 8) |-- (160, 152), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 320 - Time: 1.994 Solver_block: 200 / 320 - Time: 1.998 Solver_block: 300 / 320 - Time: 2.002 Solver_block: 320 / 320 - Time: 0.478 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.507 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 794 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 152 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 11 --- Block_size: 568 Use submatrix version of eigh solver. (1) Block: 568 / 568 (2) Block: 250 / 568 (2) 244 eigenvectors found. (2) Block: 500 / 568 (2) 244 eigenvectors found. (2) Block: 568 / 568 (2) 66 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 562 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 11 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (214, 207), data: True |-- (568, 562), data: False |-- (568, 562), data: False |-- (568, 8), data: (568, 14) @ (14, 8) |-- (68, 66), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 8), data: (660, 20) @ (20, 8) |-- (160, 152), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:07:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:07:56]------------------------- 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): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.812941599956786 0.000000000000000 0.000000000000000 b -3.406470799978393 5.900180500062374 0.000000000000000 c 0.000000000000000 0.000000000000000 13.281019470000000 Atomic positions (fractional): 1 Li 0.31851357618447 0.31851357618447 0.23369684638844 6.941 2 Li 0.37624851820186 0.37624851820186 0.86929513278811 6.941 3 Li 0.62375148179814 0.62375148179814 0.36929513278811 6.941 4 Li 0.68148642381553 0.68148642381553 0.73369684638844 6.941 5 Li 0.66666666666667 0.33333333333333 0.59866660898152 6.941 6 Li 0.66666666666667 0.33333333333333 0.09866660898152 6.941 7 Li 0.00000000000000 0.68148642381553 0.23369684638844 6.941 8 Li 0.00000000000000 0.62375148179814 0.86929513278811 6.941 9 Li 0.00000000000000 0.37624851820186 0.36929513278811 6.941 10 Li 0.31851357618447 0.00000000000000 0.73369684638844 6.941 11 Li 0.00000000000000 0.31851357618447 0.73369684638844 6.941 12 Li 0.37624851820186 0.00000000000000 0.36929513278811 6.941 13 Li 0.33333333333333 0.66666666666667 0.09866660898152 6.941 14 Li 0.33333333333333 0.66666666666667 0.59866660898152 6.941 15 Li 0.62375148179814 0.00000000000000 0.86929513278811 6.941 16 Li 0.68148642381553 0.00000000000000 0.23369684638844 6.941 17 Ti 0.00000000000000 0.00000000000000 0.00193113906118 47.867 18 Ti 0.00000000000000 0.00000000000000 0.50193113906118 47.867 19 S 0.31515627931315 0.31515627931315 0.04986833451414 32.065 20 S 0.68484372068685 0.68484372068685 0.54986833451414 32.065 21 S 0.66666666666667 0.33333333333333 0.78351346357742 32.065 22 S 0.00000000000000 0.00000000000000 0.82947099474875 32.065 23 S 0.00000000000000 0.00000000000000 0.32947099474875 32.065 24 S 0.66666666666667 0.33333333333333 0.28351346357742 32.065 25 S 0.00000000000000 0.68484372068685 0.04986833451414 32.065 26 S 0.31515627931315 0.00000000000000 0.54986833451414 32.065 27 S 0.00000000000000 0.31515627931315 0.54986833451414 32.065 28 S 0.33333333333333 0.66666666666667 0.28351346357742 32.065 29 S 0.33333333333333 0.66666666666667 0.78351346357742 32.065 30 S 0.68484372068685 0.00000000000000 0.04986833451414 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.625883199913572 0.000000000000000 0.000000000000000 b -6.812941599956786 11.800361000124749 0.000000000000000 c 0.000000000000000 0.000000000000000 13.281019470000000 Atomic positions (fractional): 1 Li 0.15925678809224 0.15925678809224 0.23369684638844 6.941 > 1 2 Li 0.65925678809224 0.15925678809224 0.23369684638844 6.941 > 1 3 Li 0.15925678809224 0.65925678809224 0.23369684638844 6.941 > 1 4 Li 0.65925678809224 0.65925678809224 0.23369684638844 6.941 > 1 5 Li 0.18812425910093 0.18812425910093 0.86929513278811 6.941 > 5 6 Li 0.68812425910093 0.18812425910093 0.86929513278811 6.941 > 5 7 Li 0.18812425910093 0.68812425910093 0.86929513278811 6.941 > 5 8 Li 0.68812425910093 0.68812425910093 0.86929513278811 6.941 > 5 9 Li 0.31187574089907 0.31187574089907 0.36929513278811 6.941 > 9 10 Li 0.81187574089907 0.31187574089907 0.36929513278811 6.941 > 9 11 Li 0.31187574089907 0.81187574089907 0.36929513278811 6.941 > 9 12 Li 0.81187574089907 0.81187574089907 0.36929513278811 6.941 > 9 13 Li 0.34074321190776 0.34074321190776 0.73369684638844 6.941 > 13 14 Li 0.84074321190776 0.34074321190776 0.73369684638844 6.941 > 13 15 Li 0.34074321190776 0.84074321190776 0.73369684638844 6.941 > 13 16 Li 0.84074321190776 0.84074321190776 0.73369684638844 6.941 > 13 17 Li 0.33333333333333 0.16666666666667 0.59866660898152 6.941 > 17 18 Li 0.83333333333333 0.16666666666667 0.59866660898152 6.941 > 17 19 Li 0.33333333333333 0.66666666666667 0.59866660898152 6.941 > 17 20 Li 0.83333333333333 0.66666666666667 0.59866660898152 6.941 > 17 21 Li 0.33333333333333 0.16666666666667 0.09866660898152 6.941 > 21 22 Li 0.83333333333333 0.16666666666667 0.09866660898152 6.941 > 21 23 Li 0.33333333333333 0.66666666666667 0.09866660898152 6.941 > 21 24 Li 0.83333333333333 0.66666666666667 0.09866660898152 6.941 > 21 25 Li 0.00000000000000 0.34074321190776 0.23369684638844 6.941 > 25 26 Li 0.50000000000000 0.34074321190776 0.23369684638844 6.941 > 25 27 Li 0.00000000000000 0.84074321190776 0.23369684638844 6.941 > 25 28 Li 0.50000000000000 0.84074321190776 0.23369684638844 6.941 > 25 29 Li 0.00000000000000 0.31187574089907 0.86929513278811 6.941 > 29 30 Li 0.50000000000000 0.31187574089907 0.86929513278811 6.941 > 29 31 Li 0.00000000000000 0.81187574089907 0.86929513278811 6.941 > 29 32 Li 0.50000000000000 0.81187574089907 0.86929513278811 6.941 > 29 33 Li 0.00000000000000 0.18812425910093 0.36929513278811 6.941 > 33 34 Li 0.50000000000000 0.18812425910093 0.36929513278811 6.941 > 33 35 Li 0.00000000000000 0.68812425910093 0.36929513278811 6.941 > 33 36 Li 0.50000000000000 0.68812425910093 0.36929513278811 6.941 > 33 37 Li 0.15925678809224 0.00000000000000 0.73369684638844 6.941 > 37 38 Li 0.65925678809224 0.00000000000000 0.73369684638844 6.941 > 37 39 Li 0.15925678809224 0.50000000000000 0.73369684638844 6.941 > 37 40 Li 0.65925678809224 0.50000000000000 0.73369684638844 6.941 > 37 41 Li 0.00000000000000 0.15925678809224 0.73369684638844 6.941 > 41 42 Li 0.50000000000000 0.15925678809224 0.73369684638844 6.941 > 41 43 Li 0.00000000000000 0.65925678809224 0.73369684638844 6.941 > 41 44 Li 0.50000000000000 0.65925678809224 0.73369684638844 6.941 > 41 45 Li 0.18812425910093 0.00000000000000 0.36929513278811 6.941 > 45 46 Li 0.68812425910093 0.00000000000000 0.36929513278811 6.941 > 45 47 Li 0.18812425910093 0.50000000000000 0.36929513278811 6.941 > 45 48 Li 0.68812425910093 0.50000000000000 0.36929513278811 6.941 > 45 49 Li 0.16666666666667 0.33333333333333 0.09866660898152 6.941 > 49 50 Li 0.66666666666667 0.33333333333333 0.09866660898152 6.941 > 49 51 Li 0.16666666666667 0.83333333333333 0.09866660898152 6.941 > 49 52 Li 0.66666666666667 0.83333333333333 0.09866660898152 6.941 > 49 53 Li 0.16666666666667 0.33333333333333 0.59866660898152 6.941 > 53 54 Li 0.66666666666667 0.33333333333333 0.59866660898152 6.941 > 53 55 Li 0.16666666666667 0.83333333333333 0.59866660898152 6.941 > 53 56 Li 0.66666666666667 0.83333333333333 0.59866660898152 6.941 > 53 57 Li 0.31187574089907 0.00000000000000 0.86929513278811 6.941 > 57 58 Li 0.81187574089907 0.00000000000000 0.86929513278811 6.941 > 57 59 Li 0.31187574089907 0.50000000000000 0.86929513278811 6.941 > 57 60 Li 0.81187574089907 0.50000000000000 0.86929513278811 6.941 > 57 61 Li 0.34074321190776 0.00000000000000 0.23369684638844 6.941 > 61 62 Li 0.84074321190776 0.00000000000000 0.23369684638844 6.941 > 61 63 Li 0.34074321190776 0.50000000000000 0.23369684638844 6.941 > 61 64 Li 0.84074321190776 0.50000000000000 0.23369684638844 6.941 > 61 65 Ti 0.00000000000000 0.00000000000000 0.00193113906118 47.867 > 65 66 Ti 0.50000000000000 0.00000000000000 0.00193113906118 47.867 > 65 67 Ti 0.00000000000000 0.50000000000000 0.00193113906118 47.867 > 65 68 Ti 0.50000000000000 0.50000000000000 0.00193113906118 47.867 > 65 69 Ti 0.00000000000000 0.00000000000000 0.50193113906118 47.867 > 69 70 Ti 0.50000000000000 0.00000000000000 0.50193113906118 47.867 > 69 71 Ti 0.00000000000000 0.50000000000000 0.50193113906118 47.867 > 69 72 Ti 0.50000000000000 0.50000000000000 0.50193113906118 47.867 > 69 73 S 0.15757813965658 0.15757813965658 0.04986833451414 32.065 > 73 74 S 0.65757813965658 0.15757813965658 0.04986833451414 32.065 > 73 75 S 0.15757813965658 0.65757813965658 0.04986833451414 32.065 > 73 76 S 0.65757813965658 0.65757813965658 0.04986833451414 32.065 > 73 77 S 0.34242186034342 0.34242186034342 0.54986833451414 32.065 > 77 78 S 0.84242186034342 0.34242186034342 0.54986833451414 32.065 > 77 79 S 0.34242186034342 0.84242186034342 0.54986833451414 32.065 > 77 80 S 0.84242186034342 0.84242186034342 0.54986833451414 32.065 > 77 81 S 0.33333333333333 0.16666666666667 0.78351346357742 32.065 > 81 82 S 0.83333333333333 0.16666666666667 0.78351346357742 32.065 > 81 83 S 0.33333333333333 0.66666666666667 0.78351346357742 32.065 > 81 84 S 0.83333333333333 0.66666666666667 0.78351346357742 32.065 > 81 85 S 0.00000000000000 0.00000000000000 0.82947099474875 32.065 > 85 86 S 0.50000000000000 0.00000000000000 0.82947099474875 32.065 > 85 87 S 0.00000000000000 0.50000000000000 0.82947099474875 32.065 > 85 88 S 0.50000000000000 0.50000000000000 0.82947099474875 32.065 > 85 89 S 0.00000000000000 0.00000000000000 0.32947099474875 32.065 > 89 90 S 0.50000000000000 0.00000000000000 0.32947099474875 32.065 > 89 91 S 0.00000000000000 0.50000000000000 0.32947099474875 32.065 > 89 92 S 0.50000000000000 0.50000000000000 0.32947099474875 32.065 > 89 93 S 0.33333333333333 0.16666666666667 0.28351346357742 32.065 > 93 94 S 0.83333333333333 0.16666666666667 0.28351346357742 32.065 > 93 95 S 0.33333333333333 0.66666666666667 0.28351346357742 32.065 > 93 96 S 0.83333333333333 0.66666666666667 0.28351346357742 32.065 > 93 97 S 0.00000000000000 0.34242186034342 0.04986833451414 32.065 > 97 98 S 0.50000000000000 0.34242186034342 0.04986833451414 32.065 > 97 99 S 0.00000000000000 0.84242186034342 0.04986833451414 32.065 > 97 100 S 0.50000000000000 0.84242186034342 0.04986833451414 32.065 > 97 101 S 0.15757813965658 0.00000000000000 0.54986833451414 32.065 > 101 102 S 0.65757813965658 0.00000000000000 0.54986833451414 32.065 > 101 103 S 0.15757813965658 0.50000000000000 0.54986833451414 32.065 > 101 104 S 0.65757813965658 0.50000000000000 0.54986833451414 32.065 > 101 105 S 0.00000000000000 0.15757813965658 0.54986833451414 32.065 > 105 106 S 0.50000000000000 0.15757813965658 0.54986833451414 32.065 > 105 107 S 0.00000000000000 0.65757813965658 0.54986833451414 32.065 > 105 108 S 0.50000000000000 0.65757813965658 0.54986833451414 32.065 > 105 109 S 0.16666666666667 0.33333333333333 0.28351346357742 32.065 > 109 110 S 0.66666666666667 0.33333333333333 0.28351346357742 32.065 > 109 111 S 0.16666666666667 0.83333333333333 0.28351346357742 32.065 > 109 112 S 0.66666666666667 0.83333333333333 0.28351346357742 32.065 > 109 113 S 0.16666666666667 0.33333333333333 0.78351346357742 32.065 > 113 114 S 0.66666666666667 0.33333333333333 0.78351346357742 32.065 > 113 115 S 0.16666666666667 0.83333333333333 0.78351346357742 32.065 > 113 116 S 0.66666666666667 0.83333333333333 0.78351346357742 32.065 > 113 117 S 0.34242186034342 0.00000000000000 0.04986833451414 32.065 > 117 118 S 0.84242186034342 0.00000000000000 0.04986833451414 32.065 > 117 119 S 0.34242186034342 0.50000000000000 0.04986833451414 32.065 > 117 120 S 0.84242186034342 0.50000000000000 0.04986833451414 32.065 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4560656 -0.0000000 0.0000000 0.0000000 4.4560656 0.0000000 0.0000000 0.0000000 4.4228660 -------------------------- Born effective charges -------------------------- 1 Li 0.9820826 -0.0383454 0.1091465 -0.0383454 0.9378051 0.1890472 -0.1184891 -0.2052291 1.1791356 2 Li 0.9395074 0.0143411 -0.1769565 0.0143411 0.9560671 -0.3064977 -0.1572089 -0.2722937 0.8229508 3 Li 0.9395074 0.0143411 0.1769565 0.0143411 0.9560671 0.3064977 0.1572089 0.2722937 0.8229508 4 Li 0.9820826 -0.0383454 -0.1091465 -0.0383454 0.9378051 -0.1890472 0.1184891 0.2052291 1.1791356 5 Li 1.1444768 0.3270150 0.0000000 -0.3270150 1.1444768 0.0000000 0.0000000 -0.0000000 1.0476303 6 Li 1.1444768 -0.3270150 0.0000000 0.3270150 1.1444768 0.0000000 0.0000000 -0.0000000 1.0476303 7 Li 0.9820826 0.0383454 0.1091465 0.0383454 0.9378051 -0.1890472 -0.1184891 0.2052291 1.1791356 8 Li 0.9395074 -0.0143411 -0.1769565 -0.0143411 0.9560671 0.3064977 -0.1572089 0.2722937 0.8229508 9 Li 0.9395074 -0.0143411 0.1769565 -0.0143411 0.9560671 -0.3064977 0.1572089 -0.2722937 0.8229508 10 Li 0.9156664 -0.0000000 0.2182929 0.0000000 1.0042213 0.0000000 -0.2369781 -0.0000000 1.1791356 11 Li 0.9820826 0.0383454 -0.1091465 0.0383454 0.9378051 0.1890472 0.1184891 -0.2052291 1.1791356 12 Li 0.9643469 -0.0000000 -0.3539131 0.0000000 0.9312276 0.0000000 -0.3144177 -0.0000000 0.8229508 13 Li 1.1444768 0.3270150 0.0000000 -0.3270150 1.1444768 0.0000000 0.0000000 -0.0000000 1.0476303 14 Li 1.1444768 -0.3270150 0.0000000 0.3270150 1.1444768 0.0000000 0.0000000 -0.0000000 1.0476303 15 Li 0.9643469 -0.0000000 0.3539131 0.0000000 0.9312276 0.0000000 0.3144177 0.0000000 0.8229508 16 Li 0.9156664 -0.0000000 -0.2182929 0.0000000 1.0042213 0.0000000 0.2369781 0.0000000 1.1791356 17 Ti 2.5917573 -0.0000000 0.0000000 0.0000000 2.5917573 0.0000000 0.0000000 -0.0000000 2.2636233 18 Ti 2.5917573 -0.0000000 0.0000000 0.0000000 2.5917573 0.0000000 0.0000000 -0.0000000 2.2636233 19 S -1.3490261 -0.7856193 -0.3034688 -0.7856193 -2.2561810 -0.5256233 -0.2555621 -0.4426466 -1.3802742 20 S -1.3490261 -0.7856193 0.3034688 -0.7856193 -2.2561810 0.5256233 0.2555621 0.4426466 -1.3802742 21 S -2.0184487 -0.0852218 0.0000000 0.0852218 -2.0184487 0.0000000 0.0000000 -0.0000000 -1.7324358 22 S -1.1591961 0.0000000 0.0000000 0.0000000 -1.1591961 0.0000000 0.0000000 -0.0000000 -2.7594490 23 S -1.1591961 0.0000000 0.0000000 0.0000000 -1.1591961 0.0000000 0.0000000 -0.0000000 -2.7594490 24 S -2.0184487 0.0852218 0.0000000 -0.0852218 -2.0184487 0.0000000 0.0000000 -0.0000000 -1.7324358 25 S -1.3490261 0.7856193 -0.3034688 0.7856193 -2.2561810 0.5256233 -0.2555621 0.4426466 -1.3802742 26 S -2.7097585 -0.0000000 -0.6069375 0.0000000 -0.8954486 0.0000000 -0.5111242 -0.0000000 -1.3802742 27 S -1.3490261 0.7856193 0.3034688 0.7856193 -2.2561810 -0.5256233 0.2555621 -0.4426466 -1.3802742 28 S -2.0184487 -0.0852218 0.0000000 0.0852218 -2.0184487 0.0000000 0.0000000 -0.0000000 -1.7324358 29 S -2.0184487 0.0852218 0.0000000 -0.0852218 -2.0184487 0.0000000 0.0000000 -0.0000000 -1.7324358 30 S -2.7097585 -0.0000000 0.6069375 0.0000000 -0.8954486 0.0000000 0.5111242 0.0000000 -1.3802742 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000032 (zzz) 0.00000032 (zzz) 0.00000032 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000027 (xz) -0.00000027 (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 23:08:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:08:16]------------------------- 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): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.812941599956786 0.000000000000000 0.000000000000000 b -3.406470799978393 5.900180500062374 0.000000000000000 c 0.000000000000000 0.000000000000000 13.281019470000000 Atomic positions (fractional): 1 Li 0.31851357618447 0.31851357618447 0.23369684638844 6.941 2 Li 0.37624851820186 0.37624851820186 0.86929513278811 6.941 3 Li 0.62375148179814 0.62375148179814 0.36929513278811 6.941 4 Li 0.68148642381553 0.68148642381553 0.73369684638844 6.941 5 Li 0.66666666666667 0.33333333333333 0.59866660898152 6.941 6 Li 0.66666666666667 0.33333333333333 0.09866660898152 6.941 7 Li 0.00000000000000 0.68148642381553 0.23369684638844 6.941 8 Li 0.00000000000000 0.62375148179814 0.86929513278811 6.941 9 Li 0.00000000000000 0.37624851820186 0.36929513278811 6.941 10 Li 0.31851357618447 0.00000000000000 0.73369684638844 6.941 11 Li 0.00000000000000 0.31851357618447 0.73369684638844 6.941 12 Li 0.37624851820186 0.00000000000000 0.36929513278811 6.941 13 Li 0.33333333333333 0.66666666666667 0.09866660898152 6.941 14 Li 0.33333333333333 0.66666666666667 0.59866660898152 6.941 15 Li 0.62375148179814 0.00000000000000 0.86929513278811 6.941 16 Li 0.68148642381553 0.00000000000000 0.23369684638844 6.941 17 Ti 0.00000000000000 0.00000000000000 0.00193113906118 47.867 18 Ti 0.00000000000000 0.00000000000000 0.50193113906118 47.867 19 S 0.31515627931315 0.31515627931315 0.04986833451414 32.065 20 S 0.68484372068685 0.68484372068685 0.54986833451414 32.065 21 S 0.66666666666667 0.33333333333333 0.78351346357742 32.065 22 S 0.00000000000000 0.00000000000000 0.82947099474875 32.065 23 S 0.00000000000000 0.00000000000000 0.32947099474875 32.065 24 S 0.66666666666667 0.33333333333333 0.28351346357742 32.065 25 S 0.00000000000000 0.68484372068685 0.04986833451414 32.065 26 S 0.31515627931315 0.00000000000000 0.54986833451414 32.065 27 S 0.00000000000000 0.31515627931315 0.54986833451414 32.065 28 S 0.33333333333333 0.66666666666667 0.28351346357742 32.065 29 S 0.33333333333333 0.66666666666667 0.78351346357742 32.065 30 S 0.68484372068685 0.00000000000000 0.04986833451414 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.625883199913572 0.000000000000000 0.000000000000000 b -6.812941599956786 11.800361000124749 0.000000000000000 c 0.000000000000000 0.000000000000000 13.281019470000000 Atomic positions (fractional): 1 Li 0.15925678809224 0.15925678809224 0.23369684638844 6.941 > 1 2 Li 0.65925678809224 0.15925678809224 0.23369684638844 6.941 > 1 3 Li 0.15925678809224 0.65925678809224 0.23369684638844 6.941 > 1 4 Li 0.65925678809224 0.65925678809224 0.23369684638844 6.941 > 1 5 Li 0.18812425910093 0.18812425910093 0.86929513278811 6.941 > 5 6 Li 0.68812425910093 0.18812425910093 0.86929513278811 6.941 > 5 7 Li 0.18812425910093 0.68812425910093 0.86929513278811 6.941 > 5 8 Li 0.68812425910093 0.68812425910093 0.86929513278811 6.941 > 5 9 Li 0.31187574089907 0.31187574089907 0.36929513278811 6.941 > 9 10 Li 0.81187574089907 0.31187574089907 0.36929513278811 6.941 > 9 11 Li 0.31187574089907 0.81187574089907 0.36929513278811 6.941 > 9 12 Li 0.81187574089907 0.81187574089907 0.36929513278811 6.941 > 9 13 Li 0.34074321190776 0.34074321190776 0.73369684638844 6.941 > 13 14 Li 0.84074321190776 0.34074321190776 0.73369684638844 6.941 > 13 15 Li 0.34074321190776 0.84074321190776 0.73369684638844 6.941 > 13 16 Li 0.84074321190776 0.84074321190776 0.73369684638844 6.941 > 13 17 Li 0.33333333333333 0.16666666666667 0.59866660898152 6.941 > 17 18 Li 0.83333333333333 0.16666666666667 0.59866660898152 6.941 > 17 19 Li 0.33333333333333 0.66666666666667 0.59866660898152 6.941 > 17 20 Li 0.83333333333333 0.66666666666667 0.59866660898152 6.941 > 17 21 Li 0.33333333333333 0.16666666666667 0.09866660898152 6.941 > 21 22 Li 0.83333333333333 0.16666666666667 0.09866660898152 6.941 > 21 23 Li 0.33333333333333 0.66666666666667 0.09866660898152 6.941 > 21 24 Li 0.83333333333333 0.66666666666667 0.09866660898152 6.941 > 21 25 Li 0.00000000000000 0.34074321190776 0.23369684638844 6.941 > 25 26 Li 0.50000000000000 0.34074321190776 0.23369684638844 6.941 > 25 27 Li 0.00000000000000 0.84074321190776 0.23369684638844 6.941 > 25 28 Li 0.50000000000000 0.84074321190776 0.23369684638844 6.941 > 25 29 Li 0.00000000000000 0.31187574089907 0.86929513278811 6.941 > 29 30 Li 0.50000000000000 0.31187574089907 0.86929513278811 6.941 > 29 31 Li 0.00000000000000 0.81187574089907 0.86929513278811 6.941 > 29 32 Li 0.50000000000000 0.81187574089907 0.86929513278811 6.941 > 29 33 Li 0.00000000000000 0.18812425910093 0.36929513278811 6.941 > 33 34 Li 0.50000000000000 0.18812425910093 0.36929513278811 6.941 > 33 35 Li 0.00000000000000 0.68812425910093 0.36929513278811 6.941 > 33 36 Li 0.50000000000000 0.68812425910093 0.36929513278811 6.941 > 33 37 Li 0.15925678809224 0.00000000000000 0.73369684638844 6.941 > 37 38 Li 0.65925678809224 0.00000000000000 0.73369684638844 6.941 > 37 39 Li 0.15925678809224 0.50000000000000 0.73369684638844 6.941 > 37 40 Li 0.65925678809224 0.50000000000000 0.73369684638844 6.941 > 37 41 Li 0.00000000000000 0.15925678809224 0.73369684638844 6.941 > 41 42 Li 0.50000000000000 0.15925678809224 0.73369684638844 6.941 > 41 43 Li 0.00000000000000 0.65925678809224 0.73369684638844 6.941 > 41 44 Li 0.50000000000000 0.65925678809224 0.73369684638844 6.941 > 41 45 Li 0.18812425910093 0.00000000000000 0.36929513278811 6.941 > 45 46 Li 0.68812425910093 0.00000000000000 0.36929513278811 6.941 > 45 47 Li 0.18812425910093 0.50000000000000 0.36929513278811 6.941 > 45 48 Li 0.68812425910093 0.50000000000000 0.36929513278811 6.941 > 45 49 Li 0.16666666666667 0.33333333333333 0.09866660898152 6.941 > 49 50 Li 0.66666666666667 0.33333333333333 0.09866660898152 6.941 > 49 51 Li 0.16666666666667 0.83333333333333 0.09866660898152 6.941 > 49 52 Li 0.66666666666667 0.83333333333333 0.09866660898152 6.941 > 49 53 Li 0.16666666666667 0.33333333333333 0.59866660898152 6.941 > 53 54 Li 0.66666666666667 0.33333333333333 0.59866660898152 6.941 > 53 55 Li 0.16666666666667 0.83333333333333 0.59866660898152 6.941 > 53 56 Li 0.66666666666667 0.83333333333333 0.59866660898152 6.941 > 53 57 Li 0.31187574089907 0.00000000000000 0.86929513278811 6.941 > 57 58 Li 0.81187574089907 0.00000000000000 0.86929513278811 6.941 > 57 59 Li 0.31187574089907 0.50000000000000 0.86929513278811 6.941 > 57 60 Li 0.81187574089907 0.50000000000000 0.86929513278811 6.941 > 57 61 Li 0.34074321190776 0.00000000000000 0.23369684638844 6.941 > 61 62 Li 0.84074321190776 0.00000000000000 0.23369684638844 6.941 > 61 63 Li 0.34074321190776 0.50000000000000 0.23369684638844 6.941 > 61 64 Li 0.84074321190776 0.50000000000000 0.23369684638844 6.941 > 61 65 Ti 0.00000000000000 0.00000000000000 0.00193113906118 47.867 > 65 66 Ti 0.50000000000000 0.00000000000000 0.00193113906118 47.867 > 65 67 Ti 0.00000000000000 0.50000000000000 0.00193113906118 47.867 > 65 68 Ti 0.50000000000000 0.50000000000000 0.00193113906118 47.867 > 65 69 Ti 0.00000000000000 0.00000000000000 0.50193113906118 47.867 > 69 70 Ti 0.50000000000000 0.00000000000000 0.50193113906118 47.867 > 69 71 Ti 0.00000000000000 0.50000000000000 0.50193113906118 47.867 > 69 72 Ti 0.50000000000000 0.50000000000000 0.50193113906118 47.867 > 69 73 S 0.15757813965658 0.15757813965658 0.04986833451414 32.065 > 73 74 S 0.65757813965658 0.15757813965658 0.04986833451414 32.065 > 73 75 S 0.15757813965658 0.65757813965658 0.04986833451414 32.065 > 73 76 S 0.65757813965658 0.65757813965658 0.04986833451414 32.065 > 73 77 S 0.34242186034342 0.34242186034342 0.54986833451414 32.065 > 77 78 S 0.84242186034342 0.34242186034342 0.54986833451414 32.065 > 77 79 S 0.34242186034342 0.84242186034342 0.54986833451414 32.065 > 77 80 S 0.84242186034342 0.84242186034342 0.54986833451414 32.065 > 77 81 S 0.33333333333333 0.16666666666667 0.78351346357742 32.065 > 81 82 S 0.83333333333333 0.16666666666667 0.78351346357742 32.065 > 81 83 S 0.33333333333333 0.66666666666667 0.78351346357742 32.065 > 81 84 S 0.83333333333333 0.66666666666667 0.78351346357742 32.065 > 81 85 S 0.00000000000000 0.00000000000000 0.82947099474875 32.065 > 85 86 S 0.50000000000000 0.00000000000000 0.82947099474875 32.065 > 85 87 S 0.00000000000000 0.50000000000000 0.82947099474875 32.065 > 85 88 S 0.50000000000000 0.50000000000000 0.82947099474875 32.065 > 85 89 S 0.00000000000000 0.00000000000000 0.32947099474875 32.065 > 89 90 S 0.50000000000000 0.00000000000000 0.32947099474875 32.065 > 89 91 S 0.00000000000000 0.50000000000000 0.32947099474875 32.065 > 89 92 S 0.50000000000000 0.50000000000000 0.32947099474875 32.065 > 89 93 S 0.33333333333333 0.16666666666667 0.28351346357742 32.065 > 93 94 S 0.83333333333333 0.16666666666667 0.28351346357742 32.065 > 93 95 S 0.33333333333333 0.66666666666667 0.28351346357742 32.065 > 93 96 S 0.83333333333333 0.66666666666667 0.28351346357742 32.065 > 93 97 S 0.00000000000000 0.34242186034342 0.04986833451414 32.065 > 97 98 S 0.50000000000000 0.34242186034342 0.04986833451414 32.065 > 97 99 S 0.00000000000000 0.84242186034342 0.04986833451414 32.065 > 97 100 S 0.50000000000000 0.84242186034342 0.04986833451414 32.065 > 97 101 S 0.15757813965658 0.00000000000000 0.54986833451414 32.065 > 101 102 S 0.65757813965658 0.00000000000000 0.54986833451414 32.065 > 101 103 S 0.15757813965658 0.50000000000000 0.54986833451414 32.065 > 101 104 S 0.65757813965658 0.50000000000000 0.54986833451414 32.065 > 101 105 S 0.00000000000000 0.15757813965658 0.54986833451414 32.065 > 105 106 S 0.50000000000000 0.15757813965658 0.54986833451414 32.065 > 105 107 S 0.00000000000000 0.65757813965658 0.54986833451414 32.065 > 105 108 S 0.50000000000000 0.65757813965658 0.54986833451414 32.065 > 105 109 S 0.16666666666667 0.33333333333333 0.28351346357742 32.065 > 109 110 S 0.66666666666667 0.33333333333333 0.28351346357742 32.065 > 109 111 S 0.16666666666667 0.83333333333333 0.28351346357742 32.065 > 109 112 S 0.66666666666667 0.83333333333333 0.28351346357742 32.065 > 109 113 S 0.16666666666667 0.33333333333333 0.78351346357742 32.065 > 113 114 S 0.66666666666667 0.33333333333333 0.78351346357742 32.065 > 113 115 S 0.16666666666667 0.83333333333333 0.78351346357742 32.065 > 113 116 S 0.66666666666667 0.83333333333333 0.78351346357742 32.065 > 113 117 S 0.34242186034342 0.00000000000000 0.04986833451414 32.065 > 117 118 S 0.84242186034342 0.00000000000000 0.04986833451414 32.065 > 117 119 S 0.34242186034342 0.50000000000000 0.04986833451414 32.065 > 117 120 S 0.84242186034342 0.50000000000000 0.04986833451414 32.065 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4560656 -0.0000000 0.0000000 0.0000000 4.4560656 0.0000000 0.0000000 0.0000000 4.4228660 -------------------------- Born effective charges -------------------------- 1 Li 0.9820826 -0.0383454 0.1091465 -0.0383454 0.9378051 0.1890472 -0.1184891 -0.2052291 1.1791356 2 Li 0.9395074 0.0143411 -0.1769565 0.0143411 0.9560671 -0.3064977 -0.1572089 -0.2722937 0.8229508 3 Li 0.9395074 0.0143411 0.1769565 0.0143411 0.9560671 0.3064977 0.1572089 0.2722937 0.8229508 4 Li 0.9820826 -0.0383454 -0.1091465 -0.0383454 0.9378051 -0.1890472 0.1184891 0.2052291 1.1791356 5 Li 1.1444768 0.3270150 0.0000000 -0.3270150 1.1444768 0.0000000 0.0000000 -0.0000000 1.0476303 6 Li 1.1444768 -0.3270150 0.0000000 0.3270150 1.1444768 0.0000000 0.0000000 -0.0000000 1.0476303 7 Li 0.9820826 0.0383454 0.1091465 0.0383454 0.9378051 -0.1890472 -0.1184891 0.2052291 1.1791356 8 Li 0.9395074 -0.0143411 -0.1769565 -0.0143411 0.9560671 0.3064977 -0.1572089 0.2722937 0.8229508 9 Li 0.9395074 -0.0143411 0.1769565 -0.0143411 0.9560671 -0.3064977 0.1572089 -0.2722937 0.8229508 10 Li 0.9156664 -0.0000000 0.2182929 0.0000000 1.0042213 0.0000000 -0.2369781 -0.0000000 1.1791356 11 Li 0.9820826 0.0383454 -0.1091465 0.0383454 0.9378051 0.1890472 0.1184891 -0.2052291 1.1791356 12 Li 0.9643469 -0.0000000 -0.3539131 0.0000000 0.9312276 0.0000000 -0.3144177 -0.0000000 0.8229508 13 Li 1.1444768 0.3270150 0.0000000 -0.3270150 1.1444768 0.0000000 0.0000000 -0.0000000 1.0476303 14 Li 1.1444768 -0.3270150 0.0000000 0.3270150 1.1444768 0.0000000 0.0000000 -0.0000000 1.0476303 15 Li 0.9643469 -0.0000000 0.3539131 0.0000000 0.9312276 0.0000000 0.3144177 0.0000000 0.8229508 16 Li 0.9156664 -0.0000000 -0.2182929 0.0000000 1.0042213 0.0000000 0.2369781 0.0000000 1.1791356 17 Ti 2.5917573 -0.0000000 0.0000000 0.0000000 2.5917573 0.0000000 0.0000000 -0.0000000 2.2636233 18 Ti 2.5917573 -0.0000000 0.0000000 0.0000000 2.5917573 0.0000000 0.0000000 -0.0000000 2.2636233 19 S -1.3490261 -0.7856193 -0.3034688 -0.7856193 -2.2561810 -0.5256233 -0.2555621 -0.4426466 -1.3802742 20 S -1.3490261 -0.7856193 0.3034688 -0.7856193 -2.2561810 0.5256233 0.2555621 0.4426466 -1.3802742 21 S -2.0184487 -0.0852218 0.0000000 0.0852218 -2.0184487 0.0000000 0.0000000 -0.0000000 -1.7324358 22 S -1.1591961 0.0000000 0.0000000 0.0000000 -1.1591961 0.0000000 0.0000000 -0.0000000 -2.7594490 23 S -1.1591961 0.0000000 0.0000000 0.0000000 -1.1591961 0.0000000 0.0000000 -0.0000000 -2.7594490 24 S -2.0184487 0.0852218 0.0000000 -0.0852218 -2.0184487 0.0000000 0.0000000 -0.0000000 -1.7324358 25 S -1.3490261 0.7856193 -0.3034688 0.7856193 -2.2561810 0.5256233 -0.2555621 0.4426466 -1.3802742 26 S -2.7097585 -0.0000000 -0.6069375 0.0000000 -0.8954486 0.0000000 -0.5111242 -0.0000000 -1.3802742 27 S -1.3490261 0.7856193 0.3034688 0.7856193 -2.2561810 -0.5256233 0.2555621 -0.4426466 -1.3802742 28 S -2.0184487 -0.0852218 0.0000000 0.0852218 -2.0184487 0.0000000 0.0000000 -0.0000000 -1.7324358 29 S -2.0184487 0.0852218 0.0000000 -0.0852218 -2.0184487 0.0000000 0.0000000 -0.0000000 -1.7324358 30 S -2.7097585 -0.0000000 0.6069375 0.0000000 -0.8954486 0.0000000 0.5111242 0.0000000 -1.3802742 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000032 (zzz) 0.00000032 (zzz) 0.00000032 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 313, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 30 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 1.942 ( 0.000 0.000 -0.000) 0.000 1.942 ( -0.000 0.000 -0.000) 0.000 2.323 ( 0.000 0.000 -0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 -0.000) 0.000 2.679 ( 0.000 -0.000 -0.000) 0.000 3.009 ( 0.000 -0.000 -0.000) 0.000 3.351 ( 0.000 -0.000 -0.000) 0.000 4.042 ( 0.000 0.000 -0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 -0.000) 0.000 4.252 ( 0.000 0.000 0.000) 0.000 4.252 ( 0.000 -0.000 -0.000) 0.000 4.449 ( 0.000 -0.000 -0.000) 0.000 4.528 ( -0.000 -0.000 -0.000) 0.000 4.528 ( -0.000 -0.000 -0.000) 0.000 4.788 ( 0.000 -0.000 0.000) 0.000 4.788 ( 0.000 0.000 -0.000) 0.000 4.934 ( 0.000 -0.000 0.000) 0.000 4.990 ( 0.000 0.000 0.000) 0.000 5.261 ( -0.000 0.000 0.000) 0.000 5.403 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 -0.000) 0.000 5.861 ( 0.000 -0.000 -0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 6.146 ( 0.000 -0.000 0.000) 0.000 6.618 ( 0.000 0.000 0.000) 0.000 6.618 ( 0.000 0.000 0.000) 0.000 6.734 ( -0.000 0.000 0.000) 0.000 6.827 ( 0.000 0.000 0.000) 0.000 6.827 ( 0.000 0.000 -0.000) 0.000 6.978 ( -0.000 0.000 0.000) 0.000 7.213 ( 0.000 0.000 -0.000) 0.000 7.213 ( -0.000 0.000 -0.000) 0.000 7.759 ( 0.000 0.000 0.000) 0.000 7.759 ( 0.000 0.000 0.000) 0.000 8.333 ( 0.000 0.000 0.000) 0.000 8.532 ( 0.000 -0.000 -0.000) 0.000 8.778 ( 0.000 0.000 0.000) 0.000 8.791 ( 0.000 -0.000 0.000) 0.000 8.896 ( 0.000 0.000 -0.000) 0.000 8.896 ( 0.000 0.000 -0.000) 0.000 8.956 ( 0.000 0.000 0.000) 0.000 8.956 ( 0.000 0.000 0.000) 0.000 9.355 ( 0.000 -0.000 0.000) 0.000 9.355 ( 0.000 0.000 0.000) 0.000 9.597 ( -0.000 0.000 0.000) 0.000 9.597 ( 0.000 0.000 -0.000) 0.000 9.961 ( 0.000 0.000 0.000) 0.000 9.966 ( -0.000 -0.000 -0.000) 0.000 9.966 ( 0.000 0.000 0.000) 0.000 9.989 ( 0.000 0.000 0.000) 0.000 9.989 ( 0.000 0.000 0.000) 0.000 10.002 ( 0.000 -0.000 -0.000) 0.000 10.196 ( 0.000 -0.000 0.000) 0.000 10.507 ( 0.000 0.000 0.000) 0.000 10.507 ( 0.000 0.000 0.000) 0.000 10.514 ( 0.000 0.000 0.000) 0.000 10.514 ( -0.000 -0.000 -0.000) 0.000 10.588 ( 0.000 -0.000 0.000) 0.000 10.600 ( 0.000 0.000 0.000) 0.000 10.965 ( -0.000 0.000 -0.000) 0.000 10.965 ( 0.000 0.000 0.000) 0.000 11.044 ( 0.000 -0.000 0.000) 0.000 11.044 ( -0.000 -0.000 0.000) 0.000 11.049 ( -0.000 0.000 0.000) 0.000 11.297 ( -0.000 -0.000 0.000) 0.000 11.444 ( 0.000 0.000 -0.000) 0.000 11.444 ( 0.000 -0.000 0.000) 0.000 11.554 ( 0.000 0.000 -0.000) 0.000 11.554 ( 0.000 0.000 0.000) 0.000 11.992 ( -0.000 0.000 -0.000) 0.000 11.992 ( 0.000 0.000 -0.000) 0.000 12.193 ( 0.000 -0.000 -0.000) 0.000 12.202 ( -0.000 -0.000 0.000) 0.000 12.202 ( 0.000 0.000 -0.000) 0.000 12.565 ( 0.000 0.000 0.000) 0.000 12.873 ( -0.000 0.000 0.000) 0.000 12.954 ( 0.000 0.000 0.000) 0.000 13.019 ( 0.000 -0.000 0.000) 0.000 13.496 ( 0.000 -0.000 0.000) 0.000 13.866 ( 0.000 -0.000 0.000) 0.000 13.866 ( 0.000 0.000 0.000) 0.000 13.963 ( 0.000 -0.000 -0.000) 0.000 13.963 ( 0.000 0.000 -0.000) 0.000 14.402 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 27.403 15.821 0.000) 31.642 0.696 ( 28.179 16.269 0.000) 32.538 1.228 ( 47.804 27.600 0.000) 55.200 1.992 ( 3.934 2.271 0.000) 4.542 2.100 ( 11.150 6.437 0.000) 12.875 2.444 ( 9.431 5.445 0.000) 10.890 2.456 ( 9.379 5.415 0.000) 10.830 2.751 ( 5.144 2.970 0.000) 5.940 2.899 ( 14.009 8.088 0.000) 16.176 2.979 ( -1.888 -1.090 0.000) 2.180 3.465 ( 9.094 5.250 0.000) 10.501 3.657 ( -19.179 -11.073 0.000) 22.146 4.067 ( -8.766 -5.061 0.000) 10.122 4.085 ( -11.233 -6.485 0.000) 12.970 4.144 ( -9.632 -5.561 0.000) 11.123 4.325 ( -11.743 -6.780 0.000) 13.560 4.408 ( -1.768 -1.021 0.000) 2.042 4.438 ( -2.048 -1.182 0.000) 2.365 4.580 ( 0.538 0.310 0.000) 0.621 4.657 ( 5.103 2.946 0.000) 5.893 4.801 ( 1.370 0.791 0.000) 1.581 5.137 ( 7.504 4.332 0.000) 8.665 5.176 ( 10.783 6.225 0.000) 12.451 5.232 ( -2.201 -1.271 0.000) 2.541 5.425 ( 0.571 0.330 0.000) 0.660 5.672 ( -9.719 -5.611 0.000) 11.222 5.712 ( -5.204 -3.005 0.000) 6.010 5.817 ( -2.711 -1.565 0.000) 3.131 5.820 ( -4.439 -2.563 0.000) 5.126 6.157 ( 1.076 0.621 0.000) 1.242 6.579 ( -2.495 -1.440 0.000) 2.881 6.606 ( -0.797 -0.460 0.000) 0.921 6.653 ( -4.252 -2.455 0.000) 4.910 6.749 ( -7.407 -4.277 0.000) 8.553 6.897 ( 3.125 1.804 0.000) 3.609 7.023 ( 2.807 1.620 0.000) 3.241 7.207 ( 0.838 0.484 0.000) 0.968 7.231 ( 1.254 0.724 0.000) 1.448 7.691 ( -4.847 -2.798 0.000) 5.597 7.779 ( -4.158 -2.400 0.000) 4.801 8.366 ( 2.424 1.400 0.000) 2.799 8.562 ( 1.722 0.994 0.000) 1.988 8.691 ( -5.696 -3.289 0.000) 6.578 8.740 ( -2.973 -1.716 0.000) 3.433 8.932 ( 2.647 1.528 0.000) 3.057 8.964 ( 0.676 0.390 0.000) 0.780 8.988 ( 4.247 2.452 0.000) 4.904 9.042 ( 5.436 3.139 0.000) 6.277 9.350 ( 0.008 0.004 0.000) 0.009 9.550 ( -2.545 -1.469 0.000) 2.938 9.590 ( -1.148 -0.663 0.000) 1.325 9.611 ( 0.810 0.468 0.000) 0.936 9.796 ( -8.950 -5.167 0.000) 10.335 9.888 ( -3.835 -2.214 0.000) 4.428 9.895 ( -5.507 -3.179 0.000) 6.359 9.972 ( -0.800 -0.462 0.000) 0.924 10.009 ( 1.723 0.995 0.000) 1.990 10.071 ( 1.439 0.831 0.000) 1.662 10.203 ( 1.076 0.621 0.000) 1.242 10.477 ( -2.740 -1.582 0.000) 3.164 10.538 ( -0.097 -0.056 0.000) 0.113 10.575 ( 3.016 1.741 0.000) 3.482 10.629 ( 3.732 2.155 0.000) 4.310 10.694 ( 6.418 3.705 0.000) 7.410 10.757 ( 0.097 0.056 0.000) 0.112 10.902 ( -5.441 -3.141 0.000) 6.282 10.969 ( 0.657 0.379 0.000) 0.758 10.974 ( -5.749 -3.319 0.000) 6.638 11.046 ( 0.211 0.122 0.000) 0.244 11.131 ( -4.422 -2.553 0.000) 5.106 11.343 ( 2.739 1.581 0.000) 3.163 11.454 ( 0.015 0.008 0.000) 0.017 11.551 ( -0.376 -0.217 0.000) 0.435 11.551 ( 0.176 0.102 0.000) 0.204 11.824 ( -6.483 -3.743 0.000) 7.486 11.868 ( -5.928 -3.423 0.000) 6.846 12.108 ( -5.583 -3.223 0.000) 6.447 12.183 ( 4.263 2.461 0.000) 4.923 12.389 ( 11.676 6.741 0.000) 13.482 12.716 ( 9.843 5.683 0.000) 11.366 12.947 ( -2.859 -1.650 0.000) 3.301 12.985 ( 3.029 1.749 0.000) 3.498 13.174 ( 17.807 10.281 0.000) 20.562 13.193 ( 6.762 3.904 0.000) 7.808 13.458 ( -2.823 -1.630 0.000) 3.259 13.896 ( -5.115 -2.953 0.000) 5.906 13.910 ( 3.465 2.000 0.000) 4.001 13.990 ( 2.246 1.297 0.000) 2.594 14.446 ( 3.112 1.797 0.000) 3.594 14.667 ( -1.248 -0.720 0.000) 1.441 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.321 ( 24.155 13.946 0.000) 27.892 1.363 ( 25.858 14.929 0.000) 29.859 2.086 ( 8.652 4.995 0.000) 9.990 2.269 ( 26.982 15.578 0.000) 31.156 2.373 ( 9.535 5.505 0.000) 11.011 2.712 ( 10.053 5.804 0.000) 11.609 2.731 ( 12.615 7.283 0.000) 14.566 2.773 ( -4.875 -2.815 0.000) 5.630 3.046 ( 8.349 4.820 0.000) 9.641 3.130 ( -4.759 -2.748 0.000) 5.495 3.424 ( 10.048 5.801 0.000) 11.603 3.691 ( 5.001 2.887 0.000) 5.775 3.765 ( -11.661 -6.732 0.000) 13.464 3.871 ( -11.213 -6.474 0.000) 12.948 3.923 ( -3.272 -1.889 0.000) 3.778 4.012 ( -8.748 -5.051 0.000) 10.101 4.247 ( -6.806 -3.929 0.000) 7.859 4.445 ( 8.094 4.673 0.000) 9.346 4.692 ( -2.308 -1.332 0.000) 2.665 4.733 ( 4.812 2.778 0.000) 5.556 4.820 ( -1.504 -0.868 0.000) 1.736 5.173 ( -2.117 -1.222 0.000) 2.444 5.215 ( -3.282 -1.895 0.000) 3.789 5.343 ( -6.771 -3.909 0.000) 7.818 5.352 ( -5.106 -2.948 0.000) 5.896 5.438 ( -0.023 -0.013 0.000) 0.027 5.623 ( -0.399 -0.230 0.000) 0.461 5.704 ( -2.859 -1.651 0.000) 3.302 5.765 ( -1.185 -0.684 0.000) 1.369 6.202 ( 2.165 1.250 0.000) 2.500 6.432 ( -15.747 -9.092 0.000) 18.183 6.496 ( -4.953 -2.859 0.000) 5.719 6.572 ( -2.099 -1.212 0.000) 2.424 6.620 ( 0.093 0.054 0.000) 0.108 6.937 ( 0.049 0.028 0.000) 0.057 7.082 ( 2.037 1.176 0.000) 2.352 7.264 ( 1.256 0.725 0.000) 1.450 7.277 ( 4.021 2.322 0.000) 4.644 7.565 ( -4.647 -2.683 0.000) 5.366 7.666 ( -4.449 -2.569 0.000) 5.137 8.433 ( 2.706 1.562 0.000) 3.124 8.536 ( -3.879 -2.240 0.000) 4.479 8.630 ( 1.138 0.657 0.000) 1.314 8.647 ( -4.158 -2.401 0.000) 4.802 8.985 ( 1.074 0.620 0.000) 1.240 9.005 ( 3.121 1.802 0.000) 3.604 9.124 ( 6.235 3.600 0.000) 7.200 9.181 ( 5.051 2.916 0.000) 5.832 9.389 ( 3.723 2.149 0.000) 4.299 9.464 ( -4.427 -2.556 0.000) 5.111 9.523 ( -3.871 -2.235 0.000) 4.470 9.578 ( -7.952 -4.591 0.000) 9.182 9.647 ( 2.298 1.327 0.000) 2.654 9.778 ( -3.640 -2.101 0.000) 4.203 9.806 ( -2.509 -1.448 0.000) 2.897 9.970 ( 0.627 0.362 0.000) 0.724 10.049 ( 0.889 0.513 0.000) 1.026 10.081 ( -0.240 -0.139 0.000) 0.278 10.227 ( -0.011 -0.007 0.000) 0.013 10.386 ( -4.318 -2.493 0.000) 4.986 10.519 ( -0.632 -0.365 0.000) 0.730 10.549 ( -8.791 -5.076 0.000) 10.151 10.671 ( -0.706 -0.408 0.000) 0.816 10.700 ( -4.043 -2.334 0.000) 4.668 10.760 ( -0.373 -0.215 0.000) 0.431 10.812 ( 1.561 0.901 0.000) 1.803 10.897 ( -0.798 -0.461 0.000) 0.921 10.975 ( -2.156 -1.245 0.000) 2.490 11.079 ( 2.951 1.704 0.000) 3.408 11.090 ( 3.612 2.086 0.000) 4.171 11.407 ( 1.953 1.128 0.000) 2.255 11.427 ( -1.587 -0.916 0.000) 1.833 11.530 ( -1.279 -0.739 0.000) 1.477 11.588 ( 2.205 1.273 0.000) 2.546 11.753 ( -3.354 -1.937 0.000) 3.873 11.771 ( 0.022 0.013 0.000) 0.026 11.990 ( -3.339 -1.928 0.000) 3.855 12.288 ( 3.755 2.168 0.000) 4.336 12.682 ( 11.054 6.382 0.000) 12.764 12.896 ( -0.901 -0.520 0.000) 1.040 12.969 ( 10.109 5.836 0.000) 11.673 13.073 ( 3.921 2.264 0.000) 4.527 13.333 ( 1.236 0.714 0.000) 1.428 13.398 ( 1.072 0.619 0.000) 1.237 13.586 ( 13.225 7.636 0.000) 15.271 13.743 ( -5.507 -3.180 0.000) 6.359 14.023 ( 5.353 3.090 0.000) 6.181 14.069 ( 4.056 2.342 0.000) 4.683 14.525 ( 2.809 1.622 0.000) 3.244 14.621 ( -2.470 -1.426 0.000) 2.852 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 18.629 10.756 0.000) 21.511 1.903 ( 15.750 9.093 0.000) 18.186 2.300 ( 12.623 7.288 0.000) 14.576 2.345 ( -11.463 -6.618 0.000) 13.236 2.506 ( -4.174 -2.410 0.000) 4.819 2.614 ( -0.265 -0.153 0.000) 0.306 2.912 ( 3.259 1.882 0.000) 3.763 3.104 ( 9.488 5.478 0.000) 10.956 3.170 ( -0.702 -0.405 0.000) 0.810 3.239 ( 6.882 3.973 0.000) 7.946 3.432 ( -0.175 -0.101 0.000) 0.202 3.552 ( -5.111 -2.951 0.000) 5.901 3.663 ( -5.184 -2.993 0.000) 5.986 3.716 ( -1.317 -0.761 0.000) 1.521 3.916 ( 3.210 1.853 0.000) 3.706 4.129 ( 3.382 1.952 0.000) 3.905 4.351 ( 25.835 14.916 0.000) 29.832 4.502 ( -9.140 -5.277 0.000) 10.553 4.672 ( -4.091 -2.362 0.000) 4.724 4.788 ( 0.395 0.228 0.000) 0.456 4.863 ( 12.717 7.342 0.000) 14.684 4.957 ( -14.603 -8.431 0.000) 16.862 5.134 ( -0.595 -0.344 0.000) 0.688 5.138 ( -6.990 -4.036 0.000) 8.071 5.239 ( -1.006 -0.581 0.000) 1.162 5.511 ( -1.570 -0.907 0.000) 1.813 5.672 ( 4.750 2.742 0.000) 5.485 5.676 ( -1.868 -1.078 0.000) 2.157 5.759 ( 0.448 0.258 0.000) 0.517 5.970 ( -15.640 -9.030 0.000) 18.060 6.297 ( 2.662 1.537 0.000) 3.074 6.310 ( -10.683 -6.168 0.000) 12.335 6.535 ( -1.065 -0.615 0.000) 1.230 6.628 ( 0.176 0.102 0.000) 0.204 6.916 ( -1.179 -0.681 0.000) 1.361 7.126 ( 1.436 0.829 0.000) 1.658 7.286 ( 0.470 0.271 0.000) 0.543 7.359 ( 2.163 1.249 0.000) 2.498 7.485 ( -1.846 -1.066 0.000) 2.132 7.587 ( -1.781 -1.028 0.000) 2.057 8.463 ( -1.851 -1.069 0.000) 2.138 8.480 ( 0.641 0.370 0.000) 0.740 8.566 ( -1.762 -1.017 0.000) 2.034 8.660 ( 0.910 0.526 0.000) 1.051 9.024 ( 2.310 1.334 0.000) 2.667 9.088 ( 3.754 2.168 0.000) 4.335 9.239 ( 0.322 0.186 0.000) 0.371 9.249 ( 0.035 0.020 0.000) 0.041 9.346 ( -2.231 -1.288 0.000) 2.576 9.447 ( -1.583 -0.914 0.000) 1.828 9.449 ( -2.934 -1.694 0.000) 3.388 9.522 ( 6.270 3.620 0.000) 7.239 9.700 ( -2.740 -1.582 0.000) 3.164 9.727 ( 3.974 2.294 0.000) 4.589 9.793 ( 1.560 0.900 0.000) 1.801 9.997 ( 1.498 0.865 0.000) 1.730 10.005 ( -4.998 -2.885 0.000) 5.771 10.062 ( -1.280 -0.739 0.000) 1.478 10.184 ( -3.073 -1.774 0.000) 3.549 10.278 ( -5.444 -3.143 0.000) 6.286 10.320 ( -4.956 -2.862 0.000) 5.723 10.521 ( 0.482 0.279 0.000) 0.557 10.639 ( -1.024 -0.591 0.000) 1.183 10.670 ( -0.329 -0.190 0.000) 0.380 10.730 ( -1.747 -1.009 0.000) 2.018 10.813 ( -0.498 -0.288 0.000) 0.575 10.889 ( -0.338 -0.195 0.000) 0.390 10.924 ( -1.214 -0.701 0.000) 1.402 11.177 ( 4.401 2.541 0.000) 5.082 11.224 ( 5.765 3.329 0.000) 6.657 11.379 ( -2.560 -1.478 0.000) 2.956 11.420 ( -0.602 -0.348 0.000) 0.695 11.492 ( -2.056 -1.187 0.000) 2.374 11.630 ( 0.996 0.575 0.000) 1.150 11.701 ( -1.075 -0.621 0.000) 1.242 11.756 ( -1.083 -0.625 0.000) 1.250 11.960 ( 0.327 0.189 0.000) 0.377 12.352 ( 1.436 0.829 0.000) 1.659 12.820 ( 0.566 0.327 0.000) 0.654 12.985 ( 7.349 4.243 0.000) 8.486 13.160 ( 3.103 1.792 0.000) 3.584 13.191 ( 7.546 4.357 0.000) 8.713 13.272 ( -3.190 -1.842 0.000) 3.683 13.482 ( 2.733 1.578 0.000) 3.156 13.533 ( -6.999 -4.041 0.000) 8.081 13.905 ( 8.167 4.715 0.000) 9.431 14.149 ( 4.406 2.544 0.000) 5.087 14.176 ( 4.225 2.439 0.000) 4.879 14.553 ( -2.823 -1.630 0.000) 3.260 14.570 ( 0.857 0.495 0.000) 0.989 ======================= Grid point 4 (5/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( -0.000 -0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.190 ( -0.000 -0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.734 ( -0.000 -0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.485 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.995 ( -0.000 -0.000 0.000) 0.000 4.255 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 4.775 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.046 ( 0.000 0.000 0.000) 0.000 5.084 ( -0.000 -0.000 0.000) 0.000 5.109 ( 0.000 0.000 0.000) 0.000 5.151 ( -0.000 -0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.648 ( 0.000 0.000 0.000) 0.000 5.767 ( 0.000 0.000 0.000) 0.000 5.828 ( 0.000 0.000 0.000) 0.000 5.836 ( -0.000 -0.000 0.000) 0.000 6.063 ( 0.000 0.000 0.000) 0.000 6.337 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.900 ( 0.000 0.000 0.000) 0.000 7.145 ( 0.000 0.000 0.000) 0.000 7.290 ( 0.000 0.000 0.000) 0.000 7.382 ( 0.000 0.000 0.000) 0.000 7.465 ( 0.000 0.000 0.000) 0.000 7.570 ( 0.000 0.000 0.000) 0.000 8.442 ( 0.000 0.000 0.000) 0.000 8.476 ( 0.000 0.000 0.000) 0.000 8.556 ( 0.000 0.000 0.000) 0.000 8.671 ( 0.000 0.000 0.000) 0.000 9.082 ( 0.000 0.000 0.000) 0.000 9.166 ( -0.000 -0.000 0.000) 0.000 9.167 ( 0.000 0.000 0.000) 0.000 9.211 ( 0.000 0.000 0.000) 0.000 9.376 ( 0.000 0.000 0.000) 0.000 9.402 ( -0.000 -0.000 0.000) 0.000 9.437 ( 0.000 0.000 0.000) 0.000 9.624 ( 0.000 0.000 0.000) 0.000 9.665 ( 0.000 0.000 0.000) 0.000 9.793 ( 0.000 0.000 0.000) 0.000 9.836 ( 0.000 0.000 0.000) 0.000 9.894 ( -0.000 -0.000 0.000) 0.000 10.028 ( 0.000 0.000 0.000) 0.000 10.035 ( 0.000 0.000 0.000) 0.000 10.128 ( 0.000 0.000 0.000) 0.000 10.182 ( 0.000 0.000 0.000) 0.000 10.284 ( 0.000 0.000 0.000) 0.000 10.526 ( 0.000 0.000 0.000) 0.000 10.633 ( 0.000 0.000 0.000) 0.000 10.667 ( 0.000 0.000 0.000) 0.000 10.700 ( 0.000 0.000 0.000) 0.000 10.806 ( 0.000 0.000 0.000) 0.000 10.883 ( 0.000 0.000 0.000) 0.000 10.912 ( 0.000 0.000 0.000) 0.000 11.260 ( 0.000 0.000 0.000) 0.000 11.317 ( 0.000 0.000 0.000) 0.000 11.319 ( 0.000 0.000 0.000) 0.000 11.408 ( 0.000 0.000 0.000) 0.000 11.445 ( 0.000 0.000 0.000) 0.000 11.639 ( 0.000 0.000 0.000) 0.000 11.690 ( 0.000 0.000 0.000) 0.000 11.741 ( 0.000 0.000 0.000) 0.000 11.969 ( 0.000 0.000 0.000) 0.000 12.367 ( 0.000 0.000 0.000) 0.000 12.822 ( 0.000 0.000 0.000) 0.000 13.104 ( 0.000 0.000 0.000) 0.000 13.199 ( -0.000 -0.000 0.000) 0.000 13.212 ( 0.000 0.000 0.000) 0.000 13.331 ( 0.000 0.000 0.000) 0.000 13.398 ( -0.000 -0.000 0.000) 0.000 13.514 ( 0.000 0.000 0.000) 0.000 14.006 ( 0.000 0.000 0.000) 0.000 14.209 ( 0.000 0.000 0.000) 0.000 14.239 ( 0.000 0.000 0.000) 0.000 14.509 ( 0.000 0.000 0.000) 0.000 14.577 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/30) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 13.542 23.456 0.000) 27.085 1.192 ( 15.606 27.030 0.000) 31.212 2.039 ( 2.447 4.238 0.000) 4.894 2.040 ( 23.395 40.522 0.000) 46.791 2.339 ( 6.711 11.623 0.000) 13.421 2.604 ( 4.331 7.502 0.000) 8.663 2.667 ( 7.218 12.501 0.000) 14.435 2.786 ( -1.672 -2.895 0.000) 3.343 2.991 ( 2.959 5.125 0.000) 5.918 3.203 ( 10.487 18.164 0.000) 20.974 3.328 ( -8.691 -15.054 0.000) 17.382 3.655 ( 5.500 9.526 0.000) 11.000 3.876 ( -6.307 -10.924 0.000) 12.613 3.911 ( -4.653 -8.059 0.000) 9.305 3.988 ( -4.638 -8.033 0.000) 9.275 4.078 ( -7.565 -13.104 0.000) 15.131 4.246 ( -5.444 -9.430 0.000) 10.888 4.507 ( 2.826 4.895 0.000) 5.652 4.530 ( -0.535 -0.926 0.000) 1.069 4.743 ( 0.811 1.404 0.000) 1.621 4.913 ( 4.022 6.967 0.000) 8.044 5.189 ( -1.240 -2.147 0.000) 2.480 5.215 ( 0.121 0.210 0.000) 0.243 5.314 ( 2.546 4.410 0.000) 5.092 5.383 ( -4.190 -7.258 0.000) 8.381 5.469 ( -5.909 -10.235 0.000) 11.818 5.656 ( -0.316 -0.547 0.000) 0.632 5.728 ( -2.651 -4.591 0.000) 5.302 5.764 ( -1.472 -2.549 0.000) 2.944 6.186 ( 1.242 2.151 0.000) 2.484 6.543 ( -7.394 -12.807 0.000) 14.788 6.548 ( -1.080 -1.871 0.000) 2.160 6.581 ( -2.167 -3.754 0.000) 4.335 6.595 ( -0.589 -1.020 0.000) 1.178 6.930 ( 0.250 0.433 0.000) 0.500 7.104 ( 2.506 4.340 0.000) 5.012 7.221 ( 0.995 1.723 0.000) 1.990 7.265 ( 1.137 1.969 0.000) 2.274 7.604 ( -2.685 -4.650 0.000) 5.370 7.688 ( -3.248 -5.625 0.000) 6.495 8.411 ( 1.429 2.475 0.000) 2.858 8.587 ( 0.446 0.772 0.000) 0.891 8.587 ( -2.907 -5.035 0.000) 5.814 8.677 ( -2.378 -4.119 0.000) 4.756 8.943 ( 0.246 0.427 0.000) 0.493 9.029 ( 2.318 4.016 0.000) 4.637 9.078 ( 3.008 5.210 0.000) 6.016 9.155 ( 4.167 7.218 0.000) 8.334 9.340 ( -0.107 -0.186 0.000) 0.214 9.479 ( -3.634 -6.295 0.000) 7.269 9.546 ( -0.669 -1.159 0.000) 1.338 9.638 ( -0.102 -0.176 0.000) 0.203 9.681 ( -2.661 -4.610 0.000) 5.323 9.762 ( -3.521 -6.098 0.000) 7.042 9.851 ( -2.692 -4.662 0.000) 5.384 9.888 ( -0.174 -0.301 0.000) 0.348 10.072 ( 1.795 3.109 0.000) 3.590 10.109 ( 0.703 1.218 0.000) 1.406 10.237 ( 1.446 2.505 0.000) 2.893 10.413 ( -2.627 -4.550 0.000) 5.254 10.572 ( 0.116 0.201 0.000) 0.233 10.579 ( -0.953 -1.650 0.000) 1.906 10.679 ( 1.878 3.253 0.000) 3.756 10.690 ( -5.521 -9.563 0.000) 11.043 10.739 ( -2.548 -4.413 0.000) 5.095 10.831 ( 1.695 2.935 0.000) 3.389 10.940 ( 0.592 1.026 0.000) 1.185 10.955 ( -0.087 -0.150 0.000) 0.173 11.043 ( 0.420 0.727 0.000) 0.839 11.075 ( -1.477 -2.558 0.000) 2.954 11.396 ( 1.520 2.632 0.000) 3.040 11.475 ( 0.263 0.456 0.000) 0.527 11.527 ( 0.911 1.578 0.000) 1.822 11.563 ( -0.598 -1.037 0.000) 1.197 11.779 ( 0.340 0.589 0.000) 0.680 11.797 ( -1.737 -3.009 0.000) 3.474 12.012 ( -2.851 -4.937 0.000) 5.701 12.259 ( 2.514 4.355 0.000) 5.028 12.608 ( 7.076 12.256 0.000) 14.152 12.893 ( -1.464 -2.536 0.000) 2.929 12.904 ( 6.115 10.592 0.000) 12.231 13.040 ( 1.667 2.887 0.000) 3.334 13.286 ( 2.968 5.141 0.000) 5.937 13.390 ( -1.363 -2.361 0.000) 2.726 13.518 ( 9.166 15.875 0.000) 18.331 13.789 ( -3.733 -6.466 0.000) 7.466 13.992 ( 3.071 5.319 0.000) 6.142 14.042 ( 2.066 3.578 0.000) 4.132 14.500 ( 1.563 2.707 0.000) 3.125 14.638 ( -1.147 -1.987 0.000) 2.295 ======================= Grid point 11 (7/30) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 16.888 13.474 0.000) 21.604 1.759 ( 16.585 20.808 0.000) 26.609 2.166 ( 7.076 3.543 0.000) 7.914 2.489 ( -10.101 -4.514 0.000) 11.064 2.523 ( 2.196 5.811 0.000) 6.212 2.631 ( -4.135 -5.642 0.000) 6.995 2.770 ( 13.875 2.011 0.000) 14.020 2.939 ( 8.552 9.425 0.000) 12.726 3.151 ( 4.650 5.604 0.000) 7.282 3.230 ( 3.512 7.260 0.000) 8.064 3.459 ( -0.458 -3.660 0.000) 3.689 3.656 ( -9.832 -3.037 0.000) 10.290 3.711 ( -5.856 0.751 0.000) 5.904 3.816 ( 4.990 -1.766 0.000) 5.293 3.834 ( -3.366 1.225 0.000) 3.582 3.989 ( 9.086 -2.171 0.000) 9.341 4.243 ( 6.661 13.865 0.000) 15.382 4.486 ( 0.468 -8.385 0.000) 8.398 4.648 ( 0.061 -2.825 0.000) 2.826 4.784 ( 5.605 12.611 0.000) 13.801 4.941 ( -7.600 2.550 0.000) 8.017 5.087 ( -10.586 -10.579 0.000) 14.966 5.148 ( -2.700 -2.908 0.000) 3.968 5.165 ( -3.245 -9.776 0.000) 10.300 5.225 ( -0.232 -3.612 0.000) 3.620 5.458 ( 3.528 -0.052 0.000) 3.528 5.668 ( -0.291 3.648 0.000) 3.660 5.718 ( 0.948 3.526 0.000) 3.651 5.736 ( 0.888 -1.555 0.000) 1.790 6.185 ( -13.296 -7.042 0.000) 15.045 6.261 ( 0.781 -1.574 0.000) 1.757 6.458 ( -7.740 -1.212 0.000) 7.834 6.523 ( -0.388 -3.403 0.000) 3.425 6.589 ( 1.669 -2.854 0.000) 3.306 6.917 ( -0.659 -1.698 0.000) 1.821 7.159 ( -1.491 4.869 0.000) 5.092 7.280 ( 2.262 0.901 0.000) 2.435 7.315 ( 2.994 1.208 0.000) 3.228 7.511 ( -3.249 -2.302 0.000) 3.982 7.576 ( -1.392 -5.676 0.000) 5.844 8.458 ( 1.624 0.637 0.000) 1.745 8.495 ( -2.743 -1.523 0.000) 3.138 8.580 ( -2.525 -3.513 0.000) 4.327 8.606 ( 1.945 -2.730 0.000) 3.352 8.969 ( 2.763 -0.326 0.000) 2.782 9.087 ( -0.209 3.758 0.000) 3.764 9.182 ( 3.467 -0.061 0.000) 3.468 9.284 ( -0.642 4.712 0.000) 4.756 9.347 ( -0.443 -3.022 0.000) 3.055 9.374 ( 3.012 -4.859 0.000) 5.717 9.518 ( -1.727 0.759 0.000) 1.887 9.535 ( -2.651 0.817 0.000) 2.774 9.675 ( -0.186 -1.348 0.000) 1.361 9.737 ( 1.101 1.208 0.000) 1.634 9.757 ( 0.268 -1.412 0.000) 1.437 9.918 ( 2.380 -1.074 0.000) 2.611 10.110 ( -1.467 1.416 0.000) 2.039 10.122 ( -1.515 3.524 0.000) 3.835 10.262 ( -3.484 2.504 0.000) 4.290 10.325 ( -1.438 -2.608 0.000) 2.978 10.381 ( -8.743 -8.441 0.000) 12.153 10.527 ( -2.350 -1.270 0.000) 2.671 10.603 ( 2.600 -4.532 0.000) 5.225 10.676 ( -2.566 -0.935 0.000) 2.731 10.711 ( 0.750 -2.222 0.000) 2.346 10.832 ( -1.637 -0.201 0.000) 1.650 10.942 ( -2.057 4.137 0.000) 4.621 10.999 ( -3.782 3.728 0.000) 5.311 11.064 ( 7.361 -0.434 0.000) 7.374 11.130 ( 6.150 0.487 0.000) 6.170 11.431 ( -1.088 2.007 0.000) 2.283 11.455 ( -2.484 0.031 0.000) 2.485 11.501 ( -1.719 -2.945 0.000) 3.410 11.616 ( 3.157 3.270 0.000) 4.546 11.743 ( -3.116 0.408 0.000) 3.143 11.804 ( -1.152 2.784 0.000) 3.013 11.936 ( 0.062 -2.967 0.000) 2.968 12.337 ( 1.752 2.174 0.000) 2.792 12.823 ( 0.216 2.839 0.000) 2.847 12.886 ( 6.964 3.131 0.000) 7.636 13.099 ( 3.130 -0.333 0.000) 3.148 13.121 ( 6.352 7.606 0.000) 9.909 13.296 ( -1.954 -2.929 0.000) 3.521 13.402 ( 2.830 -0.311 0.000) 2.847 13.641 ( -4.982 -2.240 0.000) 5.463 13.839 ( 7.602 10.500 0.000) 12.963 14.111 ( 3.931 4.231 0.000) 5.775 14.144 ( 3.568 5.403 0.000) 6.475 14.531 ( 0.357 -1.816 0.000) 1.851 14.592 ( -1.473 -1.057 0.000) 1.813 ======================= Grid point 12 (8/30) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( 12.033 4.717 0.000) 12.924 2.110 ( 3.288 4.952 0.000) 5.944 2.209 ( -3.656 -4.800 0.000) 6.034 2.390 ( -9.289 -2.334 0.000) 9.578 2.450 ( 14.884 2.603 0.000) 15.109 2.668 ( 4.572 4.969 0.000) 6.753 2.919 ( 3.419 -1.547 0.000) 3.753 2.978 ( -11.099 -5.515 0.000) 12.394 3.075 ( -2.773 -9.481 0.000) 9.878 3.344 ( 6.551 -1.282 0.000) 6.676 3.465 ( 2.121 -6.324 0.000) 6.670 3.521 ( 1.243 -0.176 0.000) 1.255 3.703 ( -3.921 13.783 0.000) 14.330 3.797 ( -5.178 6.286 0.000) 8.144 3.975 ( 3.522 5.292 0.000) 6.357 4.171 ( 7.805 3.531 0.000) 8.567 4.374 ( -1.921 -4.685 0.000) 5.063 4.533 ( 4.846 -4.341 0.000) 6.506 4.679 ( -8.537 -10.729 0.000) 13.710 4.806 ( 3.625 8.132 0.000) 8.903 4.846 ( 8.754 8.215 0.000) 12.005 5.007 ( 0.719 -2.904 0.000) 2.991 5.023 ( 1.327 0.551 0.000) 1.437 5.100 ( 0.740 -3.959 0.000) 4.027 5.284 ( 0.602 6.148 0.000) 6.178 5.397 ( -13.426 -6.269 0.000) 14.817 5.662 ( -4.582 -2.176 0.000) 5.072 5.739 ( 2.455 -1.588 0.000) 2.923 5.836 ( 5.426 12.374 0.000) 13.511 5.920 ( -5.438 4.611 0.000) 7.130 6.224 ( -14.762 -2.379 0.000) 14.953 6.309 ( 2.043 -0.639 0.000) 2.141 6.491 ( 1.309 -3.919 0.000) 4.132 6.586 ( 1.856 -3.595 0.000) 4.045 6.890 ( 0.011 -1.550 0.000) 1.550 7.168 ( -1.496 2.520 0.000) 2.930 7.310 ( -0.415 2.094 0.000) 2.134 7.371 ( 1.512 -0.096 0.000) 1.515 7.452 ( 0.100 -2.740 0.000) 2.741 7.529 ( 1.357 -3.850 0.000) 4.082 8.452 ( -1.093 0.096 0.000) 1.097 8.473 ( 0.009 -0.749 0.000) 0.749 8.525 ( 0.762 -2.884 0.000) 2.983 8.613 ( 2.621 -4.061 0.000) 4.834 9.041 ( 4.630 0.696 0.000) 4.682 9.118 ( 1.607 -0.306 0.000) 1.636 9.156 ( -1.453 -5.592 0.000) 5.777 9.216 ( -3.773 -1.248 0.000) 3.974 9.370 ( 2.667 -4.450 0.000) 5.188 9.389 ( 2.667 2.214 0.000) 3.466 9.468 ( -3.021 0.194 0.000) 3.027 9.620 ( 1.104 2.785 0.000) 2.996 9.681 ( 1.047 4.570 0.000) 4.688 9.721 ( 1.769 -1.895 0.000) 2.593 9.836 ( 0.275 0.941 0.000) 0.981 9.954 ( 2.722 2.878 0.000) 3.962 10.074 ( -2.958 1.079 0.000) 3.149 10.099 ( -3.641 4.254 0.000) 5.599 10.131 ( -7.391 -4.105 0.000) 8.454 10.262 ( 0.028 1.360 0.000) 1.360 10.296 ( -3.762 2.526 0.000) 4.531 10.519 ( 2.357 -1.247 0.000) 2.666 10.572 ( 0.331 -5.852 0.000) 5.861 10.641 ( -0.837 0.725 0.000) 1.108 10.694 ( 1.059 -3.349 0.000) 3.513 10.810 ( -0.460 -0.082 0.000) 0.468 10.945 ( -2.669 4.777 0.000) 5.472 10.979 ( -3.391 5.192 0.000) 6.202 11.195 ( 6.189 -0.235 0.000) 6.194 11.258 ( 6.017 0.955 0.000) 6.093 11.358 ( -4.274 -2.574 0.000) 4.990 11.400 ( -1.630 -3.296 0.000) 3.678 11.478 ( -1.517 2.455 0.000) 2.886 11.685 ( -0.473 4.590 0.000) 4.614 11.694 ( -1.704 -0.157 0.000) 1.711 11.788 ( -2.655 2.569 0.000) 3.695 11.940 ( 1.869 -1.859 0.000) 2.636 12.368 ( 0.291 0.516 0.000) 0.592 12.809 ( 0.277 -1.616 0.000) 1.639 13.058 ( 4.969 2.506 0.000) 5.565 13.143 ( 3.948 -3.114 0.000) 5.028 13.221 ( -2.169 -2.827 0.000) 3.563 13.291 ( 4.795 4.033 0.000) 6.266 13.394 ( -1.868 -2.994 0.000) 3.529 13.569 ( -2.517 1.943 0.000) 3.180 14.012 ( 1.993 4.840 0.000) 5.235 14.216 ( 2.546 2.730 0.000) 3.733 14.249 ( 0.630 5.245 0.000) 5.283 14.484 ( -0.296 -4.226 0.000) 4.236 14.570 ( 0.044 -1.288 0.000) 1.288 ======================= Grid point 19 (9/30) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.884 ( 6.600 11.432 0.000) 13.200 2.167 ( -4.482 -7.763 0.000) 8.964 2.167 ( 8.186 14.179 0.000) 16.372 2.298 ( -1.496 -2.592 0.000) 2.993 2.521 ( -1.414 -2.450 0.000) 2.829 2.631 ( 2.402 4.161 0.000) 4.805 2.801 ( 0.579 1.003 0.000) 1.158 3.032 ( -0.080 -0.138 0.000) 0.160 3.193 ( -2.159 -3.739 0.000) 4.318 3.245 ( -7.479 -12.953 0.000) 14.957 3.323 ( 1.518 2.629 0.000) 3.035 3.567 ( -4.951 -8.576 0.000) 9.903 3.752 ( 5.294 9.169 0.000) 10.587 3.934 ( 5.229 9.057 0.000) 10.458 4.004 ( 6.894 11.940 0.000) 13.787 4.104 ( 5.261 9.113 0.000) 10.523 4.325 ( -3.934 -6.814 0.000) 7.868 4.433 ( -0.761 -1.318 0.000) 1.522 4.711 ( -9.662 -16.735 0.000) 19.324 4.774 ( 12.399 21.476 0.000) 24.799 4.908 ( -5.929 -10.270 0.000) 11.859 4.956 ( -3.617 -6.264 0.000) 7.233 5.018 ( 3.027 5.244 0.000) 6.055 5.073 ( -2.900 -5.023 0.000) 5.800 5.317 ( 5.397 9.349 0.000) 10.795 5.448 ( -0.268 -0.464 0.000) 0.536 5.678 ( -1.997 -3.458 0.000) 3.993 5.760 ( -1.744 -3.021 0.000) 3.489 5.845 ( 7.392 12.803 0.000) 14.783 6.044 ( -1.534 -2.656 0.000) 3.067 6.258 ( -0.454 -0.787 0.000) 0.909 6.392 ( -3.009 -5.212 0.000) 6.018 6.458 ( -2.062 -3.571 0.000) 4.123 6.512 ( -1.797 -3.112 0.000) 3.594 6.878 ( -0.901 -1.561 0.000) 1.802 7.247 ( 0.873 1.512 0.000) 1.746 7.286 ( 0.228 0.395 0.000) 0.456 7.342 ( 0.926 1.604 0.000) 1.852 7.447 ( -2.476 -4.289 0.000) 4.952 7.477 ( -1.124 -1.947 0.000) 2.248 8.461 ( -0.127 -0.219 0.000) 0.253 8.473 ( -0.319 -0.552 0.000) 0.637 8.504 ( -1.836 -3.180 0.000) 3.672 8.550 ( -1.184 -2.051 0.000) 2.369 8.995 ( 1.523 2.639 0.000) 3.047 9.082 ( -1.520 -2.634 0.000) 3.041 9.191 ( 0.187 0.323 0.000) 0.373 9.235 ( -2.352 -4.073 0.000) 4.703 9.304 ( -2.534 -4.388 0.000) 5.067 9.355 ( 1.582 2.740 0.000) 3.164 9.493 ( -0.813 -1.407 0.000) 1.625 9.629 ( 1.131 1.959 0.000) 2.262 9.693 ( 1.578 2.733 0.000) 3.156 9.712 ( 1.980 3.430 0.000) 3.960 9.842 ( 2.486 4.307 0.000) 4.973 9.929 ( 0.637 1.104 0.000) 1.274 10.097 ( -1.394 -2.414 0.000) 2.787 10.198 ( 1.305 2.261 0.000) 2.611 10.202 ( -2.861 -4.955 0.000) 5.721 10.238 ( -1.555 -2.693 0.000) 3.110 10.376 ( 2.267 3.926 0.000) 4.533 10.480 ( -1.706 -2.955 0.000) 3.413 10.525 ( -1.194 -2.068 0.000) 2.388 10.647 ( -1.959 -3.393 0.000) 3.918 10.670 ( -0.101 -0.175 0.000) 0.203 10.816 ( -0.434 -0.752 0.000) 0.868 11.038 ( 1.484 2.571 0.000) 2.968 11.079 ( 2.125 3.681 0.000) 4.250 11.095 ( 1.822 3.156 0.000) 3.645 11.159 ( 2.120 3.672 0.000) 4.240 11.384 ( -3.358 -5.817 0.000) 6.717 11.406 ( -2.546 -4.410 0.000) 5.092 11.507 ( 2.292 3.971 0.000) 4.585 11.715 ( 2.744 4.752 0.000) 5.487 11.728 ( -1.303 -2.257 0.000) 2.606 11.861 ( 0.818 1.416 0.000) 1.635 11.881 ( -0.863 -1.494 0.000) 1.725 12.367 ( 0.291 0.504 0.000) 0.581 12.792 ( -1.281 -2.218 0.000) 2.562 13.025 ( 3.656 6.332 0.000) 7.312 13.066 ( -1.085 -1.879 0.000) 2.170 13.226 ( -2.016 -3.492 0.000) 4.033 13.268 ( 3.357 5.815 0.000) 6.715 13.396 ( -0.178 -0.308 0.000) 0.356 13.606 ( -0.677 -1.173 0.000) 1.355 14.025 ( 3.647 6.317 0.000) 7.294 14.199 ( 2.555 4.426 0.000) 5.111 14.282 ( 3.814 6.605 0.000) 7.627 14.459 ( -2.511 -4.349 0.000) 5.022 14.559 ( -1.402 -2.428 0.000) 2.804 ======================= Grid point 20 (10/30) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 2.801 -4.852 0.000) 5.602 2.123 ( -2.583 4.473 0.000) 5.165 2.178 ( -0.564 0.976 0.000) 1.127 2.341 ( 5.767 -9.989 0.000) 11.534 2.522 ( -6.176 10.698 0.000) 12.353 2.799 ( 5.653 -9.792 0.000) 11.307 2.829 ( -2.304 3.990 0.000) 4.608 2.928 ( -3.189 5.524 0.000) 6.379 3.013 ( -1.548 2.682 0.000) 3.097 3.167 ( 6.649 -11.516 0.000) 13.298 3.402 ( 2.536 -4.392 0.000) 5.071 3.420 ( 1.240 -2.147 0.000) 2.480 3.959 ( -6.117 10.594 0.000) 12.233 4.036 ( -1.175 2.036 0.000) 2.350 4.065 ( -6.663 11.541 0.000) 13.326 4.232 ( 1.706 -2.955 0.000) 3.412 4.282 ( 1.942 -3.364 0.000) 3.885 4.410 ( 4.250 -7.361 0.000) 8.499 4.548 ( -1.350 2.338 0.000) 2.700 4.715 ( 3.257 -5.642 0.000) 6.515 4.885 ( 1.094 -1.895 0.000) 2.188 4.984 ( 3.475 -6.019 0.000) 6.950 5.001 ( -0.213 0.368 0.000) 0.425 5.259 ( -2.777 4.809 0.000) 5.553 5.345 ( -5.182 8.975 0.000) 10.363 5.470 ( -4.675 8.097 0.000) 9.350 5.582 ( 2.860 -4.953 0.000) 5.720 5.666 ( 2.614 -4.528 0.000) 5.228 6.048 ( -4.224 7.317 0.000) 8.448 6.140 ( -3.394 5.879 0.000) 6.789 6.179 ( -0.001 0.002 0.000) 0.003 6.289 ( -0.648 1.123 0.000) 1.296 6.385 ( 2.235 -3.871 0.000) 4.469 6.491 ( 3.187 -5.520 0.000) 6.374 6.862 ( 0.467 -0.809 0.000) 0.934 7.222 ( -1.634 2.829 0.000) 3.267 7.317 ( 3.095 -5.360 0.000) 6.190 7.370 ( -1.733 3.002 0.000) 3.467 7.395 ( 0.234 -0.405 0.000) 0.468 7.456 ( 1.839 -3.185 0.000) 3.677 8.459 ( 0.300 -0.519 0.000) 0.600 8.466 ( 1.051 -1.820 0.000) 2.101 8.468 ( -0.781 1.353 0.000) 1.562 8.527 ( 1.929 -3.341 0.000) 3.858 9.019 ( 1.515 -2.624 0.000) 3.030 9.105 ( -0.625 1.083 0.000) 1.251 9.121 ( -1.319 2.284 0.000) 2.638 9.211 ( 0.162 -0.280 0.000) 0.323 9.244 ( 3.666 -6.349 0.000) 7.331 9.414 ( -0.592 1.026 0.000) 1.185 9.460 ( 0.381 -0.660 0.000) 0.763 9.617 ( 0.792 -1.372 0.000) 1.584 9.737 ( -1.940 3.360 0.000) 3.880 9.816 ( 0.838 -1.452 0.000) 1.677 9.852 ( -3.986 6.904 0.000) 7.972 9.996 ( 1.226 -2.124 0.000) 2.452 9.996 ( 1.664 -2.882 0.000) 3.328 10.173 ( -2.269 3.931 0.000) 4.539 10.192 ( -2.099 3.636 0.000) 4.199 10.244 ( 0.891 -1.544 0.000) 1.783 10.421 ( -3.105 5.378 0.000) 6.210 10.442 ( 1.291 -2.236 0.000) 2.582 10.510 ( 1.035 -1.792 0.000) 2.070 10.596 ( 2.818 -4.881 0.000) 5.637 10.668 ( -0.646 1.119 0.000) 1.292 10.809 ( -0.021 0.037 0.000) 0.042 11.053 ( -2.945 5.101 0.000) 5.890 11.119 ( -4.126 7.146 0.000) 8.252 11.161 ( 1.962 -3.397 0.000) 3.923 11.264 ( 1.945 -3.369 0.000) 3.890 11.285 ( 0.897 -1.553 0.000) 1.793 11.311 ( 1.646 -2.851 0.000) 3.292 11.575 ( -2.754 4.769 0.000) 5.507 11.679 ( 0.891 -1.542 0.000) 1.781 11.784 ( -2.137 3.701 0.000) 4.274 11.834 ( -0.896 1.551 0.000) 1.791 11.892 ( 1.405 -2.433 0.000) 2.810 12.369 ( 0.178 -0.309 0.000) 0.356 12.766 ( 0.972 -1.684 0.000) 1.944 13.042 ( 1.543 -2.673 0.000) 3.087 13.117 ( -0.423 0.733 0.000) 0.847 13.166 ( 0.866 -1.500 0.000) 1.732 13.350 ( -0.724 1.254 0.000) 1.448 13.378 ( -0.180 0.312 0.000) 0.360 13.592 ( -0.245 0.424 0.000) 0.490 14.093 ( -1.304 2.258 0.000) 2.608 14.272 ( -1.632 2.826 0.000) 3.264 14.374 ( -3.214 5.566 0.000) 6.427 14.387 ( 2.488 -4.310 0.000) 4.976 14.513 ( 2.151 -3.726 0.000) 4.302 ======================= Grid point 73 (11/30) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 0.000 0.000 31.958) 31.958 0.615 ( 0.000 0.000 31.958) 31.958 1.076 ( 0.000 -0.000 56.313) 56.313 1.676 ( 0.000 -0.000 -22.325) 22.325 1.676 ( 0.000 0.000 -22.325) 22.325 2.465 ( 0.000 -0.000 9.433) 9.433 2.465 ( 0.000 0.000 9.433) 9.433 2.664 ( 0.000 0.000 -1.689) 1.689 2.664 ( 0.000 -0.000 -1.689) 1.689 2.958 ( -0.000 0.000 -37.382) 37.382 3.139 ( 0.000 0.000 13.290) 13.290 3.848 ( 0.000 -0.000 -17.822) 17.822 4.200 ( 0.000 0.000 -0.575) 0.575 4.200 ( -0.000 0.000 -0.575) 0.575 4.234 ( -0.000 0.000 -1.658) 1.658 4.234 ( 0.000 0.000 -1.658) 1.658 4.493 ( -0.000 0.000 6.016) 6.016 4.580 ( 0.000 -0.000 4.844) 4.844 4.580 ( 0.000 -0.000 4.844) 4.844 4.760 ( 0.000 -0.000 -2.914) 2.914 4.760 ( 0.000 -0.000 -2.914) 2.914 4.853 ( -0.000 -0.000 -8.141) 8.141 5.097 ( 0.000 0.000 9.042) 9.042 5.368 ( 0.000 0.000 -3.728) 3.728 5.520 ( 0.000 -0.000 21.304) 21.304 5.786 ( 0.000 -0.000 0.926) 0.926 5.786 ( 0.000 -0.000 0.926) 0.926 5.846 ( 0.000 0.000 -1.495) 1.495 5.846 ( -0.000 -0.000 -1.495) 1.495 6.098 ( 0.000 0.000 -6.802) 6.802 6.642 ( 0.000 -0.000 2.512) 2.512 6.642 ( 0.000 0.000 2.512) 2.512 6.764 ( 0.000 -0.000 3.241) 3.241 6.783 ( 0.000 0.000 -3.907) 3.907 6.783 ( 0.000 -0.000 -3.907) 3.907 6.950 ( 0.000 0.000 -3.920) 3.920 7.304 ( 0.000 0.000 8.560) 8.560 7.304 ( 0.000 0.000 8.560) 8.560 7.680 ( 0.000 0.000 -7.866) 7.866 7.680 ( 0.000 -0.000 -7.866) 7.866 8.362 ( -0.000 0.000 2.982) 2.982 8.503 ( 0.000 0.000 -2.891) 2.891 8.811 ( 0.000 0.000 2.272) 2.272 8.909 ( 0.000 -0.000 1.196) 1.196 8.909 ( 0.000 0.000 1.196) 1.196 8.950 ( -0.000 0.000 -0.663) 0.663 8.950 ( 0.000 0.000 -0.663) 0.663 8.995 ( 0.000 -0.000 -6.274) 6.274 9.399 ( 0.000 -0.000 4.259) 4.259 9.399 ( 0.000 0.000 4.259) 4.259 9.571 ( 0.000 0.000 -2.805) 2.805 9.571 ( 0.000 -0.000 -2.805) 2.805 9.963 ( 0.000 0.000 -0.240) 0.240 9.963 ( 0.000 -0.000 -0.240) 0.240 9.977 ( 0.000 0.000 -1.016) 1.016 9.977 ( 0.000 -0.000 -1.016) 1.016 9.992 ( 0.000 0.000 3.101) 3.101 10.157 ( 0.000 0.000 -3.854) 3.854 10.195 ( -0.000 -0.000 8.988) 8.988 10.510 ( 0.000 0.000 0.243) 0.243 10.510 ( 0.000 -0.000 0.243) 0.243 10.514 ( 0.000 0.000 0.030) 0.030 10.514 ( 0.000 0.000 0.030) 0.030 10.539 ( 0.000 0.000 -6.196) 6.196 10.978 ( -0.000 0.000 1.288) 1.288 10.978 ( -0.000 -0.000 1.288) 1.288 11.034 ( -0.000 -0.000 -1.030) 1.030 11.034 ( -0.000 0.000 -1.030) 1.030 11.072 ( 0.000 -0.000 2.269) 2.269 11.198 ( -0.000 -0.000 -3.294) 3.294 11.457 ( 0.000 -0.000 1.343) 1.343 11.457 ( 0.000 0.000 1.343) 1.343 11.534 ( -0.000 -0.000 -1.948) 1.948 11.534 ( -0.000 0.000 -1.948) 1.948 12.026 ( 0.000 0.000 3.380) 3.380 12.026 ( -0.000 -0.000 3.380) 3.380 12.174 ( -0.000 -0.000 -2.896) 2.896 12.174 ( 0.000 -0.000 -2.896) 2.896 12.253 ( -0.000 0.000 5.910) 5.910 12.441 ( 0.000 0.000 6.125) 6.125 12.515 ( 0.000 -0.000 -5.099) 5.099 12.753 ( 0.000 0.000 -8.535) 8.535 13.042 ( 0.000 -0.000 5.207) 5.207 13.168 ( 0.000 -0.000 -1.537) 1.537 13.881 ( 0.000 0.000 1.495) 1.495 13.881 ( 0.000 -0.000 1.495) 1.495 13.949 ( 0.000 0.000 -1.354) 1.354 13.949 ( -0.000 0.000 -1.354) 1.354 14.363 ( 0.000 0.000 0.609) 0.609 14.395 ( 0.000 -0.000 -0.714) 0.714 ======================= Grid point 74 (12/30) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 19.660 11.351 20.683) 30.710 0.915 ( 20.037 11.568 20.833) 31.134 1.628 ( 34.745 20.060 34.725) 53.061 1.774 ( 7.963 4.597 -18.677) 20.818 1.832 ( 10.898 6.292 -22.224) 25.540 2.549 ( 6.985 4.033 7.694) 11.147 2.586 ( 8.519 4.919 6.801) 11.959 2.730 ( 5.194 2.999 -2.324) 6.433 2.874 ( 14.916 8.612 -2.147) 17.357 3.085 ( -4.065 -2.347 9.633) 10.716 3.171 ( 16.598 9.583 -26.747) 32.905 3.564 ( -16.522 -9.539 -9.309) 21.228 4.048 ( -9.721 -5.613 -0.368) 11.231 4.103 ( -9.467 -5.466 2.295) 11.169 4.123 ( -9.598 -5.541 -2.696) 11.406 4.309 ( -4.477 -2.585 -4.238) 6.684 4.387 ( -5.262 -3.038 -0.222) 6.080 4.432 ( -5.705 -3.294 0.981) 6.660 4.523 ( -4.402 -2.542 -2.110) 5.504 4.706 ( 1.549 0.894 1.599) 2.400 4.759 ( 3.818 2.204 -0.384) 4.425 5.078 ( 9.726 5.616 -8.118) 13.858 5.237 ( 7.237 4.178 7.651) 11.330 5.419 ( 1.503 0.867 0.479) 1.800 5.493 ( -1.572 -0.908 18.914) 19.001 5.689 ( -8.079 -4.664 1.734) 9.488 5.713 ( -5.589 -3.227 0.705) 6.492 5.793 ( -4.595 -2.653 -2.498) 5.864 5.806 ( -2.312 -1.335 -0.885) 2.813 6.095 ( 0.591 0.341 -6.730) 6.765 6.599 ( -3.002 -1.733 2.078) 4.042 6.626 ( -1.195 -0.690 1.882) 2.333 6.666 ( -3.954 -2.283 1.015) 4.677 6.713 ( -6.101 -3.522 -3.105) 7.698 6.874 ( 3.380 1.951 -1.196) 4.082 6.983 ( 2.930 1.692 -3.961) 5.209 7.281 ( -0.878 -0.507 7.346) 7.415 7.310 ( 0.364 0.210 7.503) 7.515 7.619 ( -4.198 -2.423 -7.076) 8.577 7.667 ( -2.155 -1.244 -9.102) 9.436 8.396 ( 2.392 1.381 2.979) 4.063 8.534 ( 1.938 1.119 -2.780) 3.569 8.701 ( -6.007 -3.468 1.156) 7.032 8.762 ( -6.727 -3.884 -0.205) 7.770 8.938 ( 2.109 1.218 0.503) 2.487 8.958 ( 0.787 0.454 -0.436) 1.008 9.022 ( 3.906 2.255 1.997) 4.933 9.041 ( 5.451 3.147 -0.101) 6.296 9.393 ( -0.072 -0.042 4.222) 4.222 9.528 ( 1.787 1.032 -1.533) 2.571 9.560 ( 0.979 0.565 -2.997) 3.203 9.577 ( -0.288 -0.166 -1.436) 1.474 9.820 ( -8.970 -5.179 1.411) 10.453 9.874 ( -5.850 -3.377 -1.145) 6.851 9.894 ( -4.355 -2.514 -0.289) 5.037 9.938 ( -1.832 -1.058 -2.342) 3.156 10.031 ( 2.018 1.165 2.479) 3.403 10.149 ( -1.604 -0.926 2.549) 3.151 10.188 ( 1.494 0.862 2.622) 3.138 10.445 ( -3.074 -1.775 -3.623) 5.072 10.549 ( 1.206 0.696 0.699) 1.558 10.569 ( 2.733 1.578 -0.439) 3.186 10.630 ( 6.168 3.561 0.015) 7.122 10.671 ( 6.650 3.839 -2.017) 7.939 10.840 ( -8.366 -4.830 4.807) 10.790 10.903 ( -6.028 -3.480 0.067) 6.961 10.980 ( -0.045 -0.026 0.756) 0.758 10.991 ( -4.881 -2.818 1.103) 5.743 11.047 ( -0.095 -0.055 0.643) 0.652 11.136 ( -4.421 -2.553 -0.943) 5.191 11.372 ( 0.763 0.441 3.387) 3.500 11.463 ( -0.464 -0.268 0.839) 0.996 11.525 ( 0.435 0.251 -2.401) 2.453 11.536 ( -0.094 -0.054 -1.481) 1.485 11.875 ( -5.307 -3.064 4.924) 7.861 11.908 ( -5.988 -3.457 3.878) 7.927 12.077 ( -5.565 -3.213 -3.143) 7.154 12.115 ( 2.458 1.419 -5.959) 6.601 12.442 ( 11.440 6.605 5.168) 14.185 12.672 ( 10.151 5.861 -4.471) 12.545 12.805 ( 9.439 5.449 -3.957) 11.595 12.927 ( 6.925 3.998 -5.156) 9.515 13.200 ( 13.260 7.656 1.959) 15.436 13.232 ( 5.104 2.947 0.681) 5.933 13.659 ( -8.894 -5.135 12.206) 15.952 13.879 ( -5.333 -3.079 -1.883) 6.440 13.922 ( 3.226 1.863 1.176) 3.906 13.979 ( 2.365 1.365 -1.181) 2.975 14.443 ( 3.343 1.930 -0.078) 3.861 14.547 ( 4.899 2.828 -7.660) 9.522 ======================= Grid point 75 (13/30) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 22.859 13.198 8.684) 27.788 1.439 ( 21.177 12.226 11.558) 27.046 1.989 ( 9.752 5.631 -10.762) 15.577 2.121 ( 11.820 6.824 -20.215) 24.391 2.426 ( 21.054 12.156 15.027) 28.581 2.735 ( -1.157 -0.668 0.624) 1.474 2.808 ( 14.640 8.452 7.261) 18.398 2.913 ( 7.719 4.456 8.781) 12.512 3.001 ( 1.836 1.060 -3.017) 3.687 3.068 ( -7.205 -4.160 -5.244) 9.835 3.436 ( 14.747 8.514 1.149) 17.067 3.633 ( 13.111 7.570 -6.747) 16.575 3.813 ( -6.380 -3.684 -2.646) 7.828 3.820 ( -12.350 -7.130 -5.116) 15.150 3.902 ( -4.300 -2.482 5.461) 7.380 4.052 ( -8.406 -4.853 3.851) 10.442 4.262 ( -5.765 -3.328 0.083) 6.657 4.282 ( 0.349 0.201 -9.593) 9.602 4.615 ( 4.158 2.401 -8.445) 9.715 4.688 ( -2.256 -1.302 -4.012) 4.783 4.853 ( 2.027 1.170 6.222) 6.648 5.232 ( 0.155 0.090 -8.778) 8.780 5.294 ( -4.442 -2.565 4.614) 6.899 5.322 ( -7.536 -4.351 7.690) 11.613 5.398 ( -7.722 -4.459 5.856) 10.668 5.478 ( -6.330 -3.655 2.363) 7.682 5.660 ( 2.030 1.172 3.739) 4.413 5.688 ( -1.427 -0.824 -1.464) 2.204 5.768 ( -0.097 -0.056 2.019) 2.022 6.127 ( 1.356 0.783 -7.647) 7.805 6.454 ( -13.032 -7.524 2.066) 15.189 6.499 ( -5.560 -3.210 0.202) 6.424 6.592 ( -2.102 -1.214 1.890) 3.076 6.624 ( -0.027 -0.016 0.299) 0.300 6.928 ( 1.031 0.595 -0.075) 1.193 7.061 ( 3.054 1.763 -3.106) 4.700 7.288 ( 1.032 0.596 2.007) 2.334 7.309 ( -0.654 -0.378 4.102) 4.170 7.520 ( -3.087 -1.782 -4.165) 5.482 7.593 ( -3.019 -1.743 -6.421) 7.306 8.460 ( 2.407 1.390 2.582) 3.794 8.535 ( -3.120 -1.801 -0.228) 3.610 8.618 ( 0.658 0.380 -1.076) 1.317 8.631 ( -4.230 -2.442 -1.439) 5.092 8.985 ( 1.408 0.813 0.021) 1.626 8.999 ( 2.815 1.626 -0.570) 3.301 9.152 ( 6.102 3.523 2.258) 7.399 9.183 ( 5.450 3.146 0.146) 6.294 9.419 ( 2.502 1.444 2.691) 3.948 9.471 ( -3.752 -2.167 0.231) 4.339 9.527 ( -3.573 -2.063 0.569) 4.165 9.587 ( -5.816 -3.358 0.001) 6.715 9.637 ( 0.523 0.302 -0.041) 0.605 9.747 ( -3.711 -2.143 -3.006) 5.235 9.809 ( -2.342 -1.352 0.587) 2.768 9.922 ( 0.377 0.218 -4.291) 4.313 10.071 ( 0.513 0.296 2.151) 2.231 10.104 ( -1.890 -1.091 2.336) 3.196 10.224 ( 0.426 0.246 0.248) 0.550 10.364 ( -3.353 -1.936 -2.759) 4.754 10.524 ( -2.371 -1.369 0.168) 2.743 10.531 ( -8.100 -4.676 -1.160) 9.424 10.698 ( -1.246 -0.720 2.589) 2.962 10.713 ( -2.877 -1.661 1.030) 3.478 10.752 ( 0.316 0.182 -0.768) 0.850 10.797 ( 0.747 0.431 -1.593) 1.811 10.909 ( -1.458 -0.842 1.222) 2.081 10.966 ( -2.249 -1.298 -0.915) 2.753 11.083 ( 3.226 1.863 0.384) 3.745 11.096 ( 3.078 1.777 0.258) 3.563 11.422 ( 1.879 1.085 1.521) 2.650 11.436 ( -1.299 -0.750 0.802) 1.701 11.523 ( -0.856 -0.494 -0.548) 1.131 11.568 ( 2.144 1.238 -1.968) 3.162 11.787 ( -3.846 -2.220 3.273) 5.517 11.827 ( -0.892 -0.515 5.143) 5.245 11.970 ( -2.140 -1.235 -1.505) 2.893 12.200 ( 3.490 2.015 -8.223) 9.157 12.728 ( 10.833 6.254 4.588) 13.324 12.920 ( 2.424 1.399 2.833) 3.982 12.931 ( 10.161 5.866 -3.896) 12.362 13.053 ( 4.354 2.514 -2.210) 5.492 13.361 ( 2.835 1.637 3.233) 4.601 13.508 ( -2.431 -1.404 8.916) 9.347 13.541 ( 10.868 6.275 -4.348) 13.282 13.727 ( -4.918 -2.840 -1.913) 5.993 14.028 ( 5.079 2.932 0.494) 5.885 14.061 ( 4.168 2.406 -0.840) 4.885 14.523 ( 2.629 1.518 0.017) 3.036 14.586 ( -0.609 -0.352 -3.012) 3.093 ======================= Grid point 76 (14/30) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 16.289 9.405 5.167) 19.506 1.917 ( 14.548 8.400 2.250) 16.949 2.261 ( 13.643 7.877 -3.738) 16.191 2.380 ( 6.727 3.884 -11.446) 13.832 2.398 ( -11.573 -6.682 4.750) 14.183 2.563 ( -6.465 -3.733 -3.213) 8.127 2.967 ( -4.351 -2.512 1.859) 5.357 3.041 ( -1.233 -0.712 -4.820) 5.026 3.173 ( 8.989 5.190 -1.827) 10.539 3.224 ( 9.161 5.289 2.191) 10.803 3.444 ( -1.152 -0.665 3.603) 3.840 3.608 ( -4.109 -2.373 1.040) 4.858 3.685 ( -6.276 -3.624 1.732) 7.451 3.740 ( -4.360 -2.517 1.567) 5.273 3.970 ( 7.182 4.147 6.753) 10.695 4.158 ( 5.411 3.124 1.564) 6.441 4.365 ( 24.059 13.891 2.143) 27.864 4.468 ( 1.295 0.748 -2.792) 3.168 4.609 ( 0.841 0.485 -5.718) 5.800 4.668 ( 0.842 0.486 -9.544) 9.594 4.923 ( 7.080 4.088 5.346) 9.768 5.031 ( -12.600 -7.274 4.798) 15.320 5.112 ( -6.814 -3.934 -2.368) 8.217 5.130 ( -6.074 -3.507 0.796) 7.058 5.260 ( -2.968 -1.714 1.150) 3.615 5.444 ( -0.327 -0.189 -6.276) 6.288 5.650 ( -6.511 -3.759 -1.406) 7.649 5.661 ( -1.985 -1.146 -0.922) 2.470 5.838 ( 4.876 2.815 7.150) 9.101 6.014 ( -9.606 -5.546 2.097) 11.289 6.268 ( 0.315 0.182 -1.893) 1.928 6.306 ( -10.289 -5.941 -0.835) 11.911 6.556 ( -0.943 -0.545 2.344) 2.585 6.628 ( 0.128 0.074 -0.193) 0.243 6.935 ( -0.083 -0.048 2.591) 2.592 7.130 ( 2.531 1.461 -0.748) 3.017 7.284 ( -1.061 -0.613 -0.525) 1.333 7.296 ( -0.665 -0.384 -5.383) 5.438 7.480 ( -0.530 -0.306 -0.080) 0.618 7.548 ( -0.550 -0.318 -3.045) 3.110 8.465 ( -1.968 -1.136 0.263) 2.288 8.483 ( -0.847 -0.489 -0.089) 0.982 8.573 ( -0.104 -0.060 1.309) 1.315 8.650 ( 1.152 0.665 -1.136) 1.749 9.035 ( 2.902 1.675 1.044) 3.509 9.080 ( 3.937 2.273 -0.852) 4.625 9.258 ( -0.223 -0.129 0.871) 0.908 9.260 ( -0.418 -0.242 1.578) 1.650 9.371 ( -1.448 -0.836 2.112) 2.694 9.441 ( -1.530 -0.883 -0.880) 1.974 9.466 ( -2.672 -1.542 1.807) 3.575 9.521 ( 4.090 2.361 -0.225) 4.728 9.686 ( -1.231 -0.711 -0.928) 1.698 9.711 ( 3.754 2.167 -1.602) 4.621 9.798 ( 1.675 0.967 0.949) 2.154 9.945 ( 1.480 0.855 -4.886) 5.176 10.018 ( -4.985 -2.878 1.335) 5.909 10.052 ( -2.396 -1.383 -0.467) 2.806 10.185 ( -3.163 -1.826 0.153) 3.656 10.262 ( -6.082 -3.511 -2.558) 7.474 10.353 ( -2.581 -1.490 3.882) 4.894 10.489 ( -0.359 -0.207 -2.524) 2.558 10.673 ( -0.341 -0.197 2.379) 2.412 10.683 ( -0.586 -0.338 1.170) 1.352 10.736 ( -1.591 -0.919 0.442) 1.890 10.792 ( -0.537 -0.310 -1.971) 2.066 10.889 ( -0.519 -0.299 0.089) 0.606 10.915 ( -1.299 -0.750 -0.900) 1.750 11.185 ( 4.511 2.604 0.847) 5.277 11.219 ( 5.508 3.180 -0.521) 6.382 11.391 ( -2.535 -1.464 1.231) 3.176 11.429 ( -1.225 -0.707 0.367) 1.461 11.500 ( -1.107 -0.639 1.280) 1.809 11.606 ( 0.807 0.466 -2.455) 2.626 11.721 ( -1.582 -0.914 2.139) 2.813 11.783 ( -1.904 -1.099 1.560) 2.695 11.975 ( 1.296 0.748 2.634) 3.029 12.264 ( 1.671 0.965 -8.223) 8.446 12.881 ( 1.514 0.874 5.731) 5.992 13.034 ( 7.126 4.114 4.666) 9.459 13.112 ( 3.634 2.098 -4.469) 6.130 13.182 ( 6.877 3.970 -1.494) 8.080 13.316 ( -3.730 -2.154 4.344) 6.117 13.503 ( -6.566 -3.791 -3.240) 8.245 13.553 ( 2.857 1.649 6.813) 7.569 13.845 ( 7.000 4.041 -5.943) 10.032 14.150 ( 4.364 2.519 0.093) 5.040 14.169 ( 4.182 2.415 -0.698) 4.879 14.549 ( -2.014 -1.163 -0.312) 2.346 14.561 ( 0.554 0.320 -0.773) 1.003 ======================= Grid point 77 (15/30) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 2.134 ( -0.000 -0.000 1.988) 1.988 2.158 ( 0.000 0.000 2.876) 2.876 2.209 ( -0.000 -0.000 1.489) 1.489 2.262 ( 0.000 0.000 -3.285) 3.285 2.641 ( 0.000 0.000 -2.069) 2.069 2.680 ( 0.000 0.000 -4.085) 4.085 2.729 ( 0.000 0.000 -0.969) 0.969 2.827 ( -0.000 -0.000 -7.261) 7.261 3.357 ( 0.000 0.000 0.495) 0.495 3.384 ( 0.000 0.000 1.799) 1.799 3.479 ( 0.000 0.000 -0.087) 0.087 3.512 ( 0.000 0.000 4.584) 4.584 3.544 ( 0.000 0.000 -3.528) 3.528 3.698 ( 0.000 0.000 -0.947) 0.947 4.137 ( -0.000 -0.000 13.137) 13.137 4.273 ( 0.000 0.000 1.766) 1.766 4.338 ( 0.000 0.000 -0.763) 0.763 4.649 ( 0.000 0.000 -7.965) 7.965 4.650 ( 0.000 0.000 6.323) 6.323 4.761 ( 0.000 0.000 4.613) 4.613 4.964 ( 0.000 0.000 -7.006) 7.006 5.000 ( 0.000 0.000 -3.394) 3.394 5.145 ( -0.000 -0.000 2.387) 2.387 5.156 ( 0.000 0.000 6.978) 6.978 5.164 ( 0.000 0.000 2.714) 2.714 5.230 ( 0.000 0.000 -1.737) 1.737 5.514 ( 0.000 0.000 -9.374) 9.374 5.613 ( 0.000 0.000 -10.307) 10.307 5.924 ( 0.000 0.000 5.887) 5.887 5.951 ( 0.000 0.000 5.504) 5.504 6.094 ( 0.000 0.000 3.304) 3.304 6.287 ( 0.000 0.000 -4.822) 4.822 6.544 ( 0.000 0.000 2.636) 2.636 6.629 ( 0.000 0.000 -0.191) 0.191 6.934 ( 0.000 0.000 3.911) 3.911 7.168 ( 0.000 0.000 2.282) 2.282 7.270 ( 0.000 0.000 -2.055) 2.055 7.278 ( 0.000 0.000 -10.214) 10.214 7.476 ( 0.000 0.000 1.159) 1.159 7.546 ( 0.000 0.000 -1.964) 1.964 8.442 ( 0.000 0.000 0.080) 0.080 8.464 ( 0.000 0.000 -1.013) 1.013 8.581 ( 0.000 0.000 2.459) 2.459 8.665 ( 0.000 0.000 -0.853) 0.853 9.112 ( 0.000 0.000 2.641) 2.641 9.172 ( -0.000 -0.000 0.598) 0.598 9.176 ( 0.000 0.000 0.711) 0.711 9.198 ( 0.000 0.000 -1.352) 1.352 9.406 ( 0.000 0.000 0.493) 0.493 9.423 ( -0.000 -0.000 4.108) 4.108 9.433 ( 0.000 0.000 -0.484) 0.484 9.571 ( 0.000 0.000 -4.000) 4.000 9.692 ( 0.000 0.000 1.931) 1.931 9.772 ( 0.000 0.000 -1.891) 1.891 9.866 ( 0.000 0.000 2.906) 2.906 9.894 ( -0.000 -0.000 0.036) 0.036 9.985 ( 0.000 0.000 -4.455) 4.455 9.999 ( -0.000 -0.000 -2.832) 2.832 10.129 ( 0.000 0.000 0.251) 0.251 10.168 ( 0.000 0.000 -1.364) 1.364 10.336 ( 0.000 0.000 4.715) 4.715 10.487 ( 0.000 0.000 -2.779) 2.779 10.675 ( 0.000 0.000 0.813) 0.813 10.683 ( 0.000 0.000 3.383) 3.383 10.699 ( 0.000 0.000 -0.148) 0.148 10.785 ( 0.000 0.000 -2.046) 2.046 10.882 ( 0.000 0.000 -0.043) 0.043 10.901 ( 0.000 0.000 -0.928) 0.928 11.270 ( 0.000 0.000 1.018) 1.018 11.314 ( 0.000 0.000 -0.537) 0.537 11.331 ( 0.000 0.000 1.241) 1.241 11.390 ( 0.000 0.000 -1.409) 1.409 11.480 ( 0.000 0.000 3.086) 3.086 11.613 ( 0.000 0.000 -2.665) 2.665 11.703 ( 0.000 0.000 1.572) 1.572 11.759 ( 0.000 0.000 0.889) 0.889 11.994 ( 0.000 0.000 3.425) 3.425 12.284 ( 0.000 0.000 -7.917) 7.917 12.892 ( 0.000 0.000 6.604) 6.604 13.153 ( -0.000 -0.000 -4.730) 4.730 13.158 ( 0.000 0.000 5.316) 5.316 13.241 ( 0.000 0.000 2.678) 2.678 13.324 ( 0.000 0.000 -0.885) 0.885 13.367 ( -0.000 -0.000 -3.308) 3.308 13.589 ( 0.000 0.000 7.409) 7.409 13.933 ( 0.000 0.000 -7.251) 7.251 14.210 ( 0.000 0.000 0.052) 0.052 14.229 ( 0.000 0.000 -0.844) 0.844 14.516 ( 0.000 0.000 0.725) 0.725 14.564 ( 0.000 0.000 -1.262) 1.262 ======================= Grid point 83 (16/30) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 11.565 20.030 13.778) 26.922 1.289 ( 13.616 23.584 11.755) 29.661 1.895 ( 4.464 7.733 -13.628) 16.292 2.064 ( 7.324 12.686 -21.809) 26.272 2.276 ( 19.380 33.568 21.475) 44.312 2.657 ( 2.876 4.982 4.383) 7.232 2.797 ( 6.868 11.895 5.903) 14.950 2.799 ( 0.586 1.015 -0.380) 1.232 3.010 ( -1.613 -2.794 3.669) 4.886 3.196 ( 11.544 19.995 -0.263) 23.090 3.277 ( -7.364 -12.756 -5.416) 15.693 3.537 ( 12.370 21.425 -13.590) 28.226 3.852 ( -5.950 -10.306 -2.291) 12.119 3.904 ( -6.278 -10.874 4.387) 13.301 3.984 ( -4.205 -7.283 -3.350) 9.052 4.135 ( -6.211 -10.758 1.703) 12.538 4.197 ( -6.523 -11.298 -0.378) 13.051 4.392 ( -1.094 -1.895 -7.824) 8.124 4.484 ( 0.426 0.739 -1.227) 1.494 4.800 ( 2.673 4.629 -10.162) 11.482 4.825 ( 1.840 3.187 7.938) 8.750 5.202 ( 1.949 3.376 -9.251) 10.039 5.288 ( -0.700 -1.213 6.255) 6.410 5.414 ( -3.283 -5.686 15.067) 16.436 5.433 ( -3.369 -5.836 2.888) 7.331 5.517 ( -5.032 -8.715 3.487) 10.650 5.630 ( -0.456 -0.790 -1.170) 1.484 5.743 ( -1.572 -2.722 -2.545) 4.044 5.748 ( -0.854 -1.480 3.445) 3.845 6.115 ( 0.976 1.690 -7.373) 7.627 6.542 ( -4.301 -7.450 0.276) 8.607 6.556 ( -3.536 -6.124 0.211) 7.075 6.589 ( -1.823 -3.157 1.586) 3.976 6.626 ( -0.542 -0.938 1.924) 2.207 6.910 ( 0.525 0.910 -0.835) 1.342 7.059 ( 2.533 4.386 -4.794) 6.974 7.276 ( 0.311 0.539 5.539) 5.574 7.319 ( 0.195 0.338 5.469) 5.482 7.546 ( -2.220 -3.845 -5.832) 7.329 7.602 ( -2.554 -4.424 -7.592) 9.151 8.439 ( 1.349 2.337 2.833) 3.912 8.564 ( 0.642 1.113 -2.350) 2.679 8.597 ( -2.930 -5.075 1.045) 5.953 8.662 ( -2.824 -4.892 -1.608) 5.873 8.951 ( 0.457 0.791 0.912) 1.291 9.010 ( 1.888 3.270 -1.697) 4.140 9.105 ( 3.124 5.411 2.337) 6.671 9.159 ( 4.148 7.185 0.064) 8.296 9.378 ( -0.556 -0.963 3.440) 3.615 9.473 ( -3.211 -5.561 -0.753) 6.466 9.559 ( -0.166 -0.287 0.952) 1.008 9.614 ( 0.855 1.480 -1.845) 2.515 9.705 ( -3.276 -5.674 1.898) 6.821 9.764 ( -3.146 -5.450 0.562) 6.318 9.816 ( -2.735 -4.737 -3.296) 6.386 9.861 ( -0.706 -1.223 -2.906) 3.231 10.092 ( 1.884 3.263 2.316) 4.423 10.149 ( -0.613 -1.062 4.859) 5.012 10.213 ( 1.642 2.843 -2.480) 4.114 10.375 ( -2.509 -4.346 -3.844) 6.321 10.586 ( 0.326 0.564 1.452) 1.592 10.615 ( -2.262 -3.919 2.401) 5.122 10.661 ( 1.540 2.667 -1.731) 3.533 10.672 ( -3.950 -6.842 -1.447) 8.032 10.750 ( -2.068 -3.582 1.372) 4.357 10.821 ( 0.367 0.635 -1.096) 1.318 10.958 ( 0.600 1.038 1.725) 2.101 10.973 ( -0.545 -0.944 2.041) 2.314 11.030 ( 0.458 0.793 -1.351) 1.632 11.071 ( -1.592 -2.757 -1.075) 3.360 11.411 ( 1.566 2.712 1.840) 3.632 11.488 ( 0.245 0.425 1.313) 1.401 11.509 ( 1.130 1.957 -1.908) 2.958 11.550 ( -0.309 -0.536 -1.312) 1.451 11.831 ( -2.052 -3.555 3.332) 5.287 11.841 ( 0.416 0.720 6.302) 6.356 11.983 ( -2.756 -4.773 -3.025) 6.287 12.170 ( 2.088 3.617 -8.216) 9.216 12.657 ( 6.961 12.057 4.793) 14.724 12.866 ( 6.287 10.889 -3.941) 13.176 12.892 ( 1.180 2.044 1.338) 2.713 13.015 ( 2.105 3.645 -2.677) 4.988 13.321 ( 2.867 4.966 3.190) 6.561 13.449 ( 4.614 7.992 -0.327) 9.234 13.552 ( 0.374 0.649 7.154) 7.193 13.770 ( -3.614 -6.259 -2.165) 7.545 13.998 ( 2.878 4.984 0.621) 5.788 14.033 ( 2.171 3.760 -0.845) 4.423 14.500 ( 1.566 2.712 0.214) 3.139 14.589 ( 0.228 0.394 -4.173) 4.198 ======================= Grid point 84 (17/30) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 14.899 12.116 7.976) 20.794 1.799 ( 14.693 19.431 5.206) 24.911 2.087 ( 9.529 4.450 -7.491) 12.912 2.321 ( 7.166 10.026 -16.613) 20.685 2.549 ( -11.312 -6.714 4.764) 13.991 2.634 ( -7.286 -7.999 -0.045) 10.820 2.851 ( 12.343 1.681 7.047) 14.312 2.997 ( 2.802 3.289 1.492) 4.571 3.079 ( 4.810 4.509 -2.726) 7.134 3.213 ( 4.650 8.763 -3.738) 10.601 3.507 ( -2.665 -2.644 4.535) 5.887 3.635 ( -6.827 -1.008 0.932) 6.964 3.764 ( -1.204 -3.104 3.590) 4.896 3.830 ( 1.711 1.188 0.248) 2.098 3.861 ( -1.200 3.317 2.775) 4.488 4.045 ( 7.484 -2.471 1.912) 8.110 4.202 ( 11.572 14.934 -2.351) 19.038 4.440 ( 2.669 6.268 -7.267) 9.962 4.501 ( 4.290 -2.778 -4.464) 6.786 4.806 ( -6.436 3.109 -8.039) 10.757 4.895 ( 2.956 4.080 5.147) 7.202 5.125 ( -7.452 -9.281 -1.673) 12.019 5.172 ( -7.159 -10.714 2.107) 13.057 5.196 ( -5.325 -5.207 2.603) 7.889 5.276 ( -3.705 -4.892 5.460) 8.214 5.432 ( 0.723 -1.069 -2.288) 2.627 5.670 ( -1.249 -1.162 -2.151) 2.745 5.695 ( -0.111 0.797 -1.254) 1.490 5.786 ( 3.745 2.967 7.426) 8.830 6.141 ( -3.154 0.808 -6.681) 7.432 6.293 ( -7.103 -6.574 4.705) 10.761 6.449 ( -7.729 -1.478 -1.338) 7.982 6.537 ( 0.255 -3.894 1.920) 4.349 6.613 ( 0.279 -1.504 1.435) 2.098 6.917 ( 0.583 -1.227 1.113) 1.756 7.136 ( 0.812 4.293 -4.024) 5.940 7.296 ( 0.092 0.601 1.088) 1.247 7.316 ( -0.966 0.497 1.545) 1.889 7.475 ( -1.589 -2.518 -3.265) 4.419 7.518 ( 0.125 -4.975 -4.787) 6.905 8.479 ( 0.830 0.326 1.899) 2.098 8.500 ( -2.924 -1.425 0.532) 3.296 8.566 ( -1.744 -3.377 -1.133) 3.966 8.592 ( 2.333 -2.609 -1.342) 3.748 8.985 ( 2.660 0.439 1.623) 3.147 9.071 ( 0.875 3.387 -1.807) 3.938 9.213 ( 2.809 1.434 3.007) 4.357 9.293 ( -0.077 4.653 0.390) 4.670 9.350 ( -0.267 -4.902 0.343) 4.921 9.379 ( 2.295 -4.093 -0.064) 4.693 9.524 ( -3.076 -1.796 1.342) 3.807 9.562 ( -2.123 2.246 2.087) 3.729 9.679 ( -0.216 1.521 0.173) 1.546 9.715 ( -1.876 -1.248 -2.463) 3.338 9.749 ( 3.711 -0.004 0.169) 3.714 9.881 ( 2.499 -0.960 -3.826) 4.669 10.108 ( -2.785 -0.367 0.614) 2.876 10.137 ( -2.754 4.161 1.739) 5.284 10.246 ( -2.647 0.785 -1.677) 3.230 10.293 ( -0.666 -2.792 -3.007) 4.158 10.414 ( -7.493 -5.249 3.144) 9.674 10.521 ( -4.145 -0.957 -1.077) 4.388 10.609 ( 2.236 -5.553 1.080) 6.083 10.687 ( 0.802 -2.579 -1.517) 3.098 10.713 ( -0.750 -1.251 2.337) 2.754 10.814 ( -1.515 -0.205 -1.844) 2.396 10.946 ( -2.544 4.210 0.621) 4.958 10.992 ( -4.092 3.610 -0.881) 5.527 11.074 ( 7.502 -0.384 1.050) 7.585 11.123 ( 6.365 0.139 -0.872) 6.426 11.449 ( -2.069 1.689 1.554) 3.090 11.467 ( -2.327 0.353 1.206) 2.645 11.503 ( -0.725 -1.932 0.428) 2.107 11.595 ( 2.829 3.028 -2.187) 4.685 11.765 ( -3.211 -0.144 2.317) 3.962 11.844 ( -3.532 1.797 2.549) 4.712 11.932 ( 2.554 -2.111 1.249) 3.541 12.241 ( 2.081 1.670 -8.897) 9.289 12.876 ( 1.539 4.719 4.856) 6.944 12.936 ( 6.440 2.338 4.681) 8.297 13.071 ( 3.167 3.333 -3.319) 5.671 13.099 ( 6.363 4.572 -2.255) 8.153 13.339 ( -2.076 -3.228 4.624) 6.009 13.457 ( 0.965 -2.649 3.704) 4.655 13.627 ( -3.067 0.312 -0.487) 3.121 13.793 ( 6.194 8.889 -4.588) 11.766 14.113 ( 3.820 4.391 0.240) 5.825 14.137 ( 3.551 5.211 -0.722) 6.347 14.530 ( 0.340 -1.443 0.132) 1.489 14.574 ( -0.892 -0.748 -1.632) 2.004 ======================= Grid point 85 (18/30) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 10.641 4.621 3.594) 12.145 2.115 ( 4.959 5.395 0.389) 7.338 2.239 ( -5.483 -6.579 2.677) 8.973 2.346 ( -2.321 1.065 -3.007) 3.945 2.462 ( 8.474 1.163 0.127) 8.555 2.577 ( 8.268 6.081 -7.886) 12.943 2.879 ( -5.509 -5.927 -3.209) 8.705 2.911 ( -9.270 -4.325 -4.076) 11.012 3.142 ( 3.861 -5.288 5.319) 8.436 3.377 ( 3.641 -4.563 3.321) 6.717 3.420 ( 5.461 0.126 -7.196) 9.034 3.521 ( -2.570 -4.150 1.320) 5.057 3.694 ( -6.034 3.506 0.093) 6.980 3.790 ( -6.109 10.790 -1.044) 12.443 4.062 ( 9.121 4.467 8.580) 13.295 4.230 ( 7.113 4.342 3.967) 9.229 4.391 ( -3.770 -4.463 1.783) 6.108 4.586 ( 7.062 0.439 5.244) 8.807 4.665 ( -3.267 -1.979 -6.683) 7.697 4.759 ( 2.228 4.437 0.331) 4.976 4.846 ( 5.812 1.237 0.285) 5.949 5.009 ( -2.643 -3.956 0.031) 4.758 5.057 ( 0.456 2.423 3.668) 4.420 5.124 ( 2.998 2.742 1.520) 4.338 5.239 ( 1.602 4.187 -4.231) 6.164 5.393 ( -8.617 -5.655 -0.700) 10.330 5.539 ( -5.759 -3.575 -7.766) 10.308 5.665 ( -3.185 -0.214 -5.727) 6.557 5.931 ( 5.188 7.599 6.465) 11.245 5.993 ( -5.937 3.274 4.629) 8.209 6.222 ( -11.451 -2.068 -0.311) 11.640 6.273 ( 0.149 -0.237 -3.099) 3.111 6.511 ( 1.454 -3.876 2.486) 4.829 6.604 ( 1.196 -2.670 0.810) 3.036 6.914 ( 0.887 -1.637 3.335) 3.820 7.182 ( -0.104 2.914 0.400) 2.943 7.281 ( -0.976 -0.733 -7.796) 7.891 7.296 ( -1.707 1.465 -1.932) 2.966 7.450 ( 1.665 -3.077 0.178) 3.503 7.501 ( 2.059 -3.508 -2.092) 4.574 8.453 ( -1.185 -0.033 0.077) 1.188 8.468 ( -0.893 -0.737 -0.569) 1.291 8.541 ( 1.858 -2.949 1.668) 3.864 8.606 ( 2.760 -4.034 -0.884) 4.967 9.061 ( 4.593 0.919 1.891) 5.051 9.119 ( 2.569 -0.526 -0.294) 2.639 9.180 ( -2.891 -4.082 2.289) 5.501 9.232 ( -3.797 -0.497 0.957) 3.947 9.369 ( 3.021 -2.447 0.413) 3.910 9.403 ( 2.754 -0.436 0.974) 2.953 9.463 ( -2.297 -1.350 -0.115) 2.667 9.590 ( -0.461 1.765 -3.125) 3.618 9.701 ( 0.702 3.457 1.722) 3.925 9.727 ( 1.866 1.675 1.144) 2.756 9.846 ( 1.882 1.784 0.874) 2.736 9.928 ( 3.377 2.367 -2.772) 4.969 10.036 ( -3.857 -0.143 -2.778) 4.755 10.062 ( -7.013 0.965 -2.749) 7.594 10.162 ( -4.391 0.768 2.349) 5.038 10.263 ( -3.794 4.817 -1.678) 6.357 10.326 ( -0.226 -1.472 4.287) 4.538 10.488 ( 0.386 -0.210 -2.925) 2.958 10.579 ( 2.109 -6.398 1.681) 6.943 10.672 ( 1.556 -3.623 -1.605) 4.257 10.688 ( -0.563 -0.652 2.766) 2.897 10.791 ( -0.616 0.015 -1.892) 1.989 10.947 ( -2.780 5.023 0.245) 5.746 10.971 ( -3.361 5.176 -0.755) 6.217 11.207 ( 6.271 0.099 1.133) 6.373 11.252 ( 6.374 0.905 -0.688) 6.474 11.364 ( -4.302 -2.926 0.617) 5.239 11.396 ( -2.741 -3.547 -0.532) 4.514 11.512 ( -1.017 3.082 3.311) 4.637 11.658 ( -0.603 4.453 -2.812) 5.301 11.713 ( -1.811 -0.031 2.064) 2.746 11.796 ( -2.664 1.616 -0.064) 3.116 11.967 ( 2.101 -1.357 3.749) 4.506 12.276 ( 0.862 -0.021 -8.562) 8.606 12.880 ( 0.331 -1.341 6.524) 6.669 13.096 ( 4.217 0.511 1.800) 4.613 13.126 ( 3.914 0.067 -0.684) 3.974 13.251 ( -0.734 -1.350 2.363) 2.819 13.272 ( 3.619 2.037 -1.250) 4.338 13.389 ( -3.313 -3.957 -1.323) 5.328 13.620 ( -0.786 2.549 5.911) 6.484 13.944 ( 1.629 4.606 -6.901) 8.455 14.216 ( 2.165 2.993 0.091) 3.695 14.240 ( 0.813 4.909 -0.866) 5.051 14.493 ( -0.115 -3.656 0.976) 3.786 14.554 ( 0.072 -1.587 -1.542) 2.214 ======================= Grid point 92 (19/30) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 5.692 9.859 5.031) 12.446 2.141 ( -0.488 -0.846 -3.160) 3.307 2.188 ( 8.016 13.883 3.012) 16.312 2.325 ( -4.452 -7.710 3.032) 9.405 2.492 ( -2.278 -3.945 -3.165) 5.547 2.515 ( 4.502 7.797 -10.963) 14.187 2.845 ( -0.874 -1.514 4.353) 4.691 2.987 ( -1.794 -3.108 -2.918) 4.625 3.121 ( -0.511 -0.885 -2.713) 2.900 3.301 ( 0.983 1.703 -6.524) 6.814 3.330 ( -7.178 -12.432 6.481) 15.751 3.560 ( -5.193 -8.995 -2.406) 10.661 3.764 ( 5.083 8.804 6.420) 12.024 3.970 ( 3.840 6.650 -0.055) 7.679 4.010 ( 3.449 5.974 1.254) 7.011 4.101 ( 6.477 11.219 -1.758) 13.073 4.380 ( -3.336 -5.778 6.747) 9.489 4.510 ( 3.528 6.111 6.587) 9.653 4.700 ( -6.132 -10.621 -4.988) 13.240 4.739 ( 12.525 21.694 -3.801) 25.336 4.854 ( -8.272 -14.328 2.426) 16.721 4.991 ( -1.347 -2.334 3.365) 4.311 5.070 ( 2.722 4.715 5.447) 7.702 5.138 ( -1.726 -2.989 0.780) 3.539 5.250 ( 3.668 6.353 -5.601) 9.230 5.396 ( -1.093 -1.893 -5.089) 5.539 5.590 ( -3.326 -5.760 -5.710) 8.766 5.690 ( -1.686 -2.920 -4.617) 5.717 5.924 ( 5.913 10.242 6.721) 13.603 6.165 ( -1.805 -3.127 8.858) 9.566 6.185 ( 0.464 0.804 -6.347) 6.415 6.420 ( -2.115 -3.663 -3.880) 5.740 6.430 ( -2.708 -4.690 3.944) 6.699 6.552 ( -2.154 -3.730 1.963) 4.734 6.891 ( -0.539 -0.934 2.661) 2.871 7.213 ( 1.459 2.526 -6.009) 6.679 7.313 ( 0.052 0.091 2.701) 2.703 7.318 ( -0.145 -0.252 -1.304) 1.336 7.386 ( -2.470 -4.278 -3.988) 6.349 7.447 ( -0.897 -1.554 -2.969) 3.469 8.475 ( -0.499 -0.864 0.220) 1.021 8.477 ( -0.335 -0.579 1.575) 1.711 8.496 ( -1.524 -2.640 -0.726) 3.134 8.540 ( -1.072 -1.857 -1.071) 2.397 9.019 ( 1.403 2.431 2.252) 3.599 9.084 ( -0.805 -1.394 -0.092) 1.612 9.234 ( -2.141 -3.709 0.265) 4.291 9.247 ( 0.462 0.801 5.209) 5.291 9.325 ( 0.763 1.322 -2.953) 3.324 9.340 ( -1.731 -2.998 3.090) 4.640 9.474 ( -1.179 -2.043 -1.478) 2.783 9.596 ( -0.723 -1.252 -3.898) 4.157 9.724 ( 1.546 2.678 3.283) 4.510 9.733 ( 3.460 5.994 2.665) 7.416 9.842 ( 2.992 5.182 -0.635) 6.018 9.896 ( 0.828 1.435 -3.555) 3.922 10.072 ( -1.686 -2.921 -1.304) 3.616 10.154 ( -1.980 -3.429 -3.609) 5.358 10.224 ( 1.458 2.526 2.834) 4.067 10.307 ( -2.254 -3.905 5.289) 6.950 10.354 ( 2.170 3.759 -2.319) 4.922 10.491 ( -1.493 -2.587 -3.269) 4.428 10.501 ( -1.811 -3.137 2.146) 4.210 10.618 ( -1.949 -3.376 -2.799) 4.799 10.696 ( -0.353 -0.611 2.461) 2.560 10.800 ( -0.406 -0.703 -1.769) 1.946 11.043 ( 1.656 2.868 0.544) 3.356 11.084 ( 1.800 3.117 -1.103) 3.765 11.094 ( 2.173 3.763 1.452) 4.581 11.149 ( 2.143 3.712 -1.005) 4.402 11.390 ( -3.296 -5.709 0.631) 6.622 11.408 ( -2.796 -4.843 0.060) 5.593 11.541 ( 2.355 4.080 3.362) 5.787 11.689 ( 2.656 4.600 -2.739) 5.976 11.748 ( -1.159 -2.007 2.065) 3.104 11.858 ( -0.876 -1.517 -2.329) 2.914 11.913 ( 0.589 1.019 5.687) 5.808 12.262 ( 0.177 0.307 -9.483) 9.489 12.866 ( -1.142 -1.979 6.517) 6.906 13.063 ( -0.718 -1.244 -1.423) 2.022 13.066 ( 3.591 6.219 4.016) 8.228 13.237 ( 3.375 5.846 -3.157) 7.452 13.263 ( -2.050 -3.551 3.786) 5.581 13.398 ( -1.449 -2.509 -0.740) 2.991 13.643 ( 0.475 0.823 4.856) 4.948 13.957 ( 3.231 5.596 -6.930) 9.475 14.209 ( 2.763 4.786 1.025) 5.621 14.268 ( 3.656 6.332 -1.409) 7.446 14.469 ( -2.240 -3.880 1.133) 4.621 14.541 ( -1.476 -2.557 -1.756) 3.435 ======================= Grid point 93 (20/30) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 2.409 -4.172 3.221) 5.795 2.163 ( -0.251 0.435 -1.939) 2.003 2.178 ( -2.483 4.300 5.647) 7.520 2.355 ( 4.955 -8.583 2.312) 10.176 2.471 ( -4.642 8.041 -5.795) 10.945 2.649 ( 2.442 -4.230 -11.248) 12.263 2.835 ( -3.111 5.389 1.211) 6.339 2.958 ( -2.535 4.390 -4.055) 6.492 3.037 ( 0.814 -1.409 8.715) 8.865 3.176 ( 6.276 -10.870 1.521) 12.643 3.365 ( 2.481 -4.297 -5.090) 7.108 3.401 ( 2.231 -3.864 -5.007) 6.707 3.895 ( -7.187 12.447 0.416) 14.379 4.073 ( -6.765 11.717 -2.222) 13.710 4.083 ( 1.612 -2.791 7.294) 7.975 4.238 ( 3.786 -6.558 1.308) 7.684 4.337 ( -0.531 0.920 -0.607) 1.224 4.525 ( 4.390 -7.604 -5.347) 10.281 4.615 ( 0.619 -1.073 10.764) 10.835 4.621 ( 1.051 -1.820 8.088) 8.357 4.947 ( -1.192 2.064 3.481) 4.219 5.012 ( -1.197 2.073 1.328) 2.737 5.094 ( 1.927 -3.338 4.001) 5.555 5.242 ( -0.170 0.294 0.317) 0.465 5.285 ( -4.089 7.082 -4.534) 9.350 5.418 ( -4.396 7.615 -5.277) 10.255 5.472 ( 2.010 -3.482 -8.323) 9.244 5.612 ( 2.487 -4.307 -5.769) 7.617 6.098 ( -4.178 7.237 4.239) 9.370 6.178 ( -4.286 7.423 2.582) 8.952 6.192 ( -0.412 0.714 1.345) 1.578 6.268 ( -0.812 1.407 -1.965) 2.549 6.392 ( 3.656 -6.333 1.362) 7.438 6.508 ( 3.481 -6.030 0.469) 6.979 6.882 ( 0.610 -1.056 3.376) 3.589 7.244 ( -1.618 2.802 2.143) 3.881 7.267 ( 0.012 -0.021 -10.584) 10.584 7.343 ( 3.225 -5.586 0.769) 6.496 7.348 ( -1.694 2.935 -2.230) 4.057 7.431 ( 1.846 -3.198 -2.229) 4.313 8.458 ( 0.021 -0.036 -0.020) 0.046 8.465 ( -0.664 1.150 -0.251) 1.351 8.477 ( 1.276 -2.211 1.076) 2.770 8.520 ( 1.886 -3.267 -0.731) 3.842 9.035 ( 1.399 -2.423 1.535) 3.192 9.101 ( 0.009 -0.015 -0.860) 0.860 9.162 ( -1.534 2.656 4.046) 5.077 9.273 ( 1.961 -5.223 3.266) 6.465 9.273 ( -0.072 1.953 4.822) 5.203 9.383 ( 0.379 -0.657 -2.189) 2.317 9.430 ( 0.802 -1.389 -3.119) 3.507 9.574 ( 0.793 -1.374 -4.595) 4.861 9.763 ( -1.868 3.235 2.677) 4.596 9.835 ( 0.851 -1.473 1.979) 2.610 9.865 ( -3.619 6.268 0.292) 7.244 9.961 ( 1.203 -2.084 -3.365) 4.137 9.994 ( 0.432 -0.748 0.685) 1.103 10.136 ( -2.449 4.243 -3.705) 6.142 10.231 ( -2.062 3.572 3.773) 5.590 10.283 ( 1.170 -2.026 4.043) 4.671 10.392 ( -3.353 5.808 -3.047) 7.366 10.462 ( 1.985 -3.439 2.140) 4.511 10.469 ( 1.003 -1.737 -3.880) 4.368 10.571 ( 2.703 -4.682 -2.474) 5.945 10.689 ( -0.117 0.203 2.100) 2.113 10.793 ( -0.045 0.079 -1.865) 1.867 11.064 ( -3.253 5.634 1.029) 6.586 11.109 ( -4.064 7.040 -0.976) 8.187 11.181 ( 1.922 -3.328 1.875) 4.276 11.252 ( 1.964 -3.401 -1.215) 4.111 11.289 ( 0.999 -1.731 0.414) 2.041 11.308 ( 1.537 -2.663 -0.357) 3.095 11.608 ( -2.604 4.510 3.271) 6.150 11.703 ( 0.723 -1.251 2.509) 2.896 11.756 ( -2.198 3.808 -2.877) 5.254 11.821 ( -0.155 0.268 -1.965) 1.990 11.930 ( 0.922 -1.598 4.780) 5.124 12.263 ( 0.488 -0.845 -9.516) 9.566 12.841 ( 0.889 -1.539 6.772) 7.001 13.046 ( 1.322 -2.289 -0.967) 2.815 13.155 ( -0.590 1.022 3.836) 4.013 13.203 ( 0.786 -1.362 3.662) 3.986 13.322 ( -0.588 1.018 -2.965) 3.189 13.353 ( 0.045 -0.078 -2.614) 2.616 13.652 ( -0.353 0.611 6.697) 6.734 14.017 ( -1.080 1.871 -7.718) 8.014 14.284 ( -1.997 3.459 1.288) 4.197 14.357 ( -3.059 5.298 -1.692) 6.347 14.404 ( 2.415 -4.183 1.739) 5.134 14.493 ( 2.182 -3.779 -1.960) 4.783 ======================= Grid point 146 (21/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 0.000 0.000 -28.673) 28.673 1.189 ( 0.000 -0.000 -28.673) 28.673 1.189 ( 0.000 0.000 28.673) 28.673 1.189 ( 0.000 0.000 28.673) 28.673 2.098 ( 0.000 0.000 -51.419) 51.419 2.098 ( 0.000 -0.000 51.419) 51.419 2.604 ( 0.000 0.000 -5.088) 5.088 2.604 ( -0.000 0.000 -5.088) 5.088 2.604 ( 0.000 0.000 5.088) 5.088 2.604 ( -0.000 0.000 5.088) 5.088 3.470 ( 0.000 0.000 -20.437) 20.437 3.470 ( 0.000 0.000 20.437) 20.437 4.204 ( -0.000 0.000 -1.106) 1.106 4.204 ( 0.000 -0.000 -1.106) 1.106 4.204 ( 0.000 0.000 1.106) 1.106 4.204 ( -0.000 0.000 1.106) 1.106 4.663 ( 0.000 0.000 -10.820) 10.820 4.663 ( 0.000 -0.000 10.820) 10.820 4.681 ( -0.000 0.000 -5.231) 5.231 4.681 ( -0.000 -0.000 -5.231) 5.231 4.681 ( 0.000 0.000 5.231) 5.231 4.681 ( 0.000 0.000 5.231) 5.231 5.262 ( 0.000 0.000 -7.534) 7.534 5.262 ( 0.000 0.000 7.534) 7.534 5.813 ( 0.000 0.000 -1.777) 1.777 5.813 ( 0.000 -0.000 -1.777) 1.777 5.813 ( 0.000 0.000 1.777) 1.777 5.813 ( 0.000 0.000 1.777) 1.777 5.889 ( 0.000 0.000 -15.845) 15.845 5.889 ( -0.000 -0.000 15.845) 15.845 6.705 ( 0.000 0.000 -3.959) 3.959 6.705 ( 0.000 0.000 -3.959) 3.959 6.705 ( 0.000 -0.000 3.959) 3.959 6.705 ( 0.000 0.000 3.959) 3.959 6.852 ( -0.000 0.000 -5.711) 5.711 6.852 ( -0.000 -0.000 5.711) 5.711 7.495 ( 0.000 -0.000 -10.862) 10.862 7.495 ( 0.000 0.000 -10.862) 10.862 7.495 ( 0.000 -0.000 10.862) 10.862 7.495 ( 0.000 0.000 10.862) 10.862 8.433 ( 0.000 -0.000 -4.149) 4.149 8.433 ( 0.000 0.000 4.149) 4.149 8.880 ( 0.000 0.000 -5.126) 5.126 8.880 ( -0.000 -0.000 5.126) 5.126 8.932 ( -0.000 0.000 -1.169) 1.169 8.932 ( 0.000 0.000 -1.169) 1.169 8.932 ( 0.000 -0.000 1.169) 1.169 8.932 ( 0.000 0.000 1.169) 1.169 9.494 ( -0.000 0.000 -5.118) 5.118 9.494 ( -0.000 -0.000 -5.118) 5.118 9.494 ( 0.000 0.000 5.118) 5.118 9.494 ( 0.000 0.000 5.118) 5.118 9.962 ( 0.000 0.000 -0.334) 0.334 9.962 ( 0.000 -0.000 -0.334) 0.334 9.962 ( 0.000 -0.000 0.334) 0.334 9.962 ( 0.000 -0.000 0.334) 0.334 10.070 ( -0.000 0.000 -4.837) 4.837 10.070 ( -0.000 0.000 4.837) 4.837 10.383 ( 0.000 0.000 -9.871) 9.871 10.383 ( 0.000 -0.000 9.871) 9.871 10.514 ( 0.000 0.000 -0.117) 0.117 10.514 ( -0.000 0.000 -0.117) 0.117 10.514 ( -0.000 0.000 0.117) 0.117 10.514 ( -0.000 0.000 0.117) 0.117 11.007 ( -0.000 0.000 -1.624) 1.624 11.007 ( 0.000 0.000 -1.624) 1.624 11.007 ( 0.000 -0.000 1.624) 1.624 11.007 ( 0.000 0.000 1.624) 1.624 11.129 ( 0.000 0.000 -3.596) 3.596 11.129 ( 0.000 -0.000 3.596) 3.596 11.492 ( -0.000 0.000 -2.215) 2.215 11.492 ( 0.000 -0.000 -2.215) 2.215 11.492 ( -0.000 -0.000 2.215) 2.215 11.492 ( 0.000 0.000 2.215) 2.215 12.103 ( 0.000 0.000 -4.318) 4.318 12.103 ( -0.000 -0.000 -4.318) 4.318 12.103 ( 0.000 -0.000 4.318) 4.318 12.103 ( 0.000 0.000 4.318) 4.318 12.388 ( 0.000 -0.000 -7.708) 7.708 12.388 ( 0.000 -0.000 7.708) 7.708 12.587 ( 0.000 0.000 -8.750) 8.750 12.587 ( 0.000 -0.000 8.750) 8.750 13.123 ( 0.000 0.000 -3.337) 3.337 13.123 ( -0.000 -0.000 3.337) 3.337 13.916 ( 0.000 0.000 -2.008) 2.008 13.916 ( 0.000 -0.000 -2.008) 2.008 13.916 ( -0.000 -0.000 2.008) 2.008 13.916 ( 0.000 0.000 2.008) 2.008 14.379 ( 0.000 0.000 -0.939) 0.939 14.379 ( -0.000 -0.000 0.939) 0.939 ======================= Grid point 148 (22/30) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.342 ( 10.898 6.292 -2.246) 12.783 1.342 ( 10.898 6.292 2.246) 12.783 1.373 ( 13.697 7.908 -4.963) 16.577 1.373 ( 13.697 7.908 4.963) 16.577 2.349 ( 17.606 10.165 -36.122) 41.450 2.349 ( 17.606 10.165 36.122) 41.450 2.669 ( 5.635 3.253 -4.459) 7.888 2.669 ( 5.635 3.253 4.459) 7.888 2.836 ( 17.844 10.302 -0.145) 20.605 2.836 ( 17.844 10.302 0.145) 20.605 3.335 ( -9.612 -5.549 -14.064) 17.916 3.335 ( -9.612 -5.549 14.064) 17.916 4.068 ( -10.876 -6.279 -2.276) 12.763 4.068 ( -10.876 -6.279 2.276) 12.763 4.186 ( -2.401 -1.386 -6.473) 7.041 4.186 ( -2.401 -1.386 6.473) 7.041 4.413 ( -10.704 -6.180 -2.365) 12.584 4.413 ( -10.704 -6.180 2.365) 12.584 4.598 ( -2.825 -1.631 -7.528) 8.205 4.598 ( -2.825 -1.631 7.528) 8.205 4.901 ( 7.847 4.530 -9.912) 13.429 4.901 ( 7.847 4.530 9.912) 13.429 5.368 ( 5.480 3.164 -5.297) 8.252 5.368 ( 5.480 3.164 5.297) 8.252 5.714 ( -7.532 -4.349 -1.381) 8.806 5.714 ( -7.532 -4.349 1.381) 8.806 5.747 ( -4.892 -2.824 -1.083) 5.751 5.747 ( -4.892 -2.824 1.083) 5.751 5.900 ( 0.872 0.503 -13.134) 13.173 5.900 ( 0.872 0.503 13.134) 13.173 6.651 ( -4.377 -2.527 -3.052) 5.904 6.651 ( -4.377 -2.527 3.052) 5.904 6.664 ( -2.307 -1.332 -1.397) 3.008 6.664 ( -2.307 -1.332 1.397) 3.008 6.898 ( 2.958 1.708 -3.933) 5.209 6.898 ( 2.958 1.708 3.933) 5.209 7.447 ( -3.465 -2.000 -7.665) 8.647 7.447 ( -3.465 -2.000 7.665) 8.647 7.486 ( -0.519 -0.300 -7.819) 7.842 7.486 ( -0.519 -0.300 7.819) 7.842 8.466 ( 2.250 1.299 -4.095) 4.850 8.466 ( 2.250 1.299 4.095) 4.850 8.733 ( -6.743 -3.893 -2.046) 8.050 8.733 ( -6.743 -3.893 2.046) 8.050 8.948 ( 1.224 0.707 -0.585) 1.530 8.948 ( 1.224 0.707 0.585) 1.530 9.039 ( 5.212 3.009 -0.183) 6.021 9.039 ( 5.212 3.009 0.183) 6.021 9.483 ( -0.715 -0.413 -4.585) 4.659 9.483 ( -0.715 -0.413 4.585) 4.659 9.541 ( 2.324 1.342 -1.838) 3.252 9.541 ( 2.324 1.342 1.838) 3.252 9.846 ( -7.780 -4.492 -1.552) 9.117 9.846 ( -7.780 -4.492 1.552) 9.117 9.901 ( -3.383 -1.953 -1.265) 4.106 9.901 ( -3.383 -1.953 1.265) 4.106 10.095 ( 1.647 0.951 -3.939) 4.374 10.095 ( 1.647 0.951 3.939) 4.374 10.334 ( -2.533 -1.463 -7.932) 8.455 10.334 ( -2.533 -1.463 7.932) 8.455 10.561 ( 1.985 1.146 -0.483) 2.342 10.561 ( 1.985 1.146 0.483) 2.342 10.638 ( 6.781 3.915 -1.106) 7.908 10.638 ( 6.781 3.915 1.106) 7.908 10.895 ( -7.970 -4.602 -1.308) 9.296 10.895 ( -7.970 -4.602 1.308) 9.296 10.992 ( -1.317 -0.760 -0.624) 1.643 10.992 ( -1.317 -0.760 0.624) 1.643 11.088 ( -2.663 -1.538 -3.207) 4.444 11.088 ( -2.663 -1.538 3.207) 4.444 11.447 ( -1.351 -0.780 -3.555) 3.882 11.447 ( -1.351 -0.780 3.555) 3.882 11.505 ( 0.860 0.497 -1.258) 1.603 11.505 ( 0.860 0.497 1.258) 1.603 11.978 ( -4.496 -2.596 -2.136) 5.613 11.978 ( -4.496 -2.596 2.136) 5.613 12.009 ( -3.234 -1.867 -0.313) 3.747 12.009 ( -3.234 -1.867 0.313) 3.747 12.561 ( 10.829 6.252 -6.781) 14.224 12.561 ( 10.829 6.252 6.781) 14.224 12.827 ( 10.107 5.835 -4.542) 12.523 12.827 ( 10.107 5.835 4.542) 12.523 13.229 ( 8.265 4.772 -0.939) 9.590 13.229 ( 8.265 4.772 0.939) 9.590 13.817 ( -6.662 -3.846 -5.176) 9.272 13.817 ( -6.662 -3.846 5.176) 9.272 13.950 ( 2.728 1.575 -1.673) 3.567 13.950 ( 2.728 1.575 1.673) 3.567 14.457 ( 4.478 2.586 -2.154) 5.602 14.457 ( 4.478 2.586 2.154) 5.602 ======================= Grid point 150 (23/30) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 13.914 8.034 -1.909) 16.180 1.658 ( 13.914 8.034 1.909) 16.180 1.778 ( 18.066 10.430 -2.209) 20.978 1.778 ( 18.066 10.430 2.209) 20.978 2.681 ( 3.542 2.045 -8.680) 9.595 2.681 ( 3.542 2.045 8.680) 9.595 2.926 ( 11.852 6.843 -1.980) 13.828 2.926 ( 11.852 6.843 1.980) 13.828 3.018 ( -3.798 -2.193 -1.220) 4.552 3.018 ( -3.798 -2.193 1.220) 4.552 3.479 ( 25.169 14.532 -5.279) 29.539 3.479 ( 25.169 14.532 5.279) 29.539 3.751 ( -12.614 -7.283 -0.248) 14.568 3.751 ( -12.614 -7.283 0.248) 14.568 4.079 ( -6.446 -3.722 -5.749) 9.405 4.079 ( -6.446 -3.722 5.749) 9.405 4.196 ( -3.430 -1.980 -1.895) 4.390 4.196 ( -3.430 -1.980 1.895) 4.390 4.579 ( -0.391 -0.226 -4.741) 4.762 4.579 ( -0.391 -0.226 4.741) 4.762 5.032 ( 2.320 1.340 -11.110) 11.428 5.032 ( 2.320 1.340 11.110) 11.428 5.363 ( -7.156 -4.132 -1.535) 8.404 5.363 ( -7.156 -4.132 1.535) 8.404 5.489 ( -9.706 -5.604 -2.148) 11.412 5.489 ( -9.706 -5.604 2.148) 11.412 5.676 ( 0.555 0.321 -0.712) 0.958 5.676 ( 0.555 0.321 0.712) 0.958 5.932 ( 1.742 1.006 -12.206) 12.371 5.932 ( 1.742 1.006 12.206) 12.371 6.491 ( -8.535 -4.928 -1.338) 9.946 6.491 ( -8.535 -4.928 1.338) 9.946 6.623 ( -1.052 -0.608 -0.802) 1.456 6.623 ( -1.052 -0.608 0.802) 1.456 6.971 ( 2.839 1.639 -4.776) 5.793 6.971 ( 2.839 1.639 4.776) 5.793 7.350 ( -4.112 -2.374 -2.430) 5.333 7.350 ( -4.112 -2.374 2.430) 5.333 7.483 ( 0.362 0.209 -3.248) 3.275 7.483 ( 0.362 0.209 3.248) 3.275 8.513 ( 0.468 0.270 -2.411) 2.471 8.513 ( 0.468 0.270 2.411) 2.471 8.609 ( -2.552 -1.474 -0.486) 2.987 8.609 ( -2.552 -1.474 0.486) 2.987 8.989 ( 2.099 1.212 -0.412) 2.459 8.989 ( 2.099 1.212 0.412) 2.459 9.181 ( 5.991 3.459 -0.623) 6.946 9.181 ( 5.991 3.459 0.623) 6.946 9.461 ( -1.286 -0.743 -1.349) 2.007 9.461 ( -1.286 -0.743 1.349) 2.007 9.555 ( -1.881 -1.086 -2.354) 3.203 9.555 ( -1.881 -1.086 2.354) 3.203 9.679 ( -3.798 -2.193 -3.668) 5.717 9.679 ( -3.798 -2.193 3.668) 5.717 9.843 ( -1.072 -0.619 -3.296) 3.521 9.843 ( -1.072 -0.619 3.296) 3.521 10.114 ( -0.868 -0.501 -1.741) 2.009 10.114 ( -0.868 -0.501 1.741) 2.009 10.280 ( -1.939 -1.120 -5.288) 5.743 10.280 ( -1.939 -1.120 5.288) 5.743 10.523 ( -5.165 -2.982 -0.114) 5.965 10.523 ( -5.165 -2.982 0.114) 5.965 10.731 ( -1.881 -1.086 -0.657) 2.269 10.731 ( -1.881 -1.086 0.657) 2.269 10.756 ( 0.557 0.321 -2.441) 2.525 10.756 ( 0.557 0.321 2.441) 2.525 10.939 ( -2.420 -1.397 -1.811) 3.330 10.939 ( -2.420 -1.397 1.811) 3.330 11.092 ( 3.310 1.911 -0.504) 3.855 11.092 ( 3.310 1.911 0.504) 3.855 11.446 ( 0.045 0.026 -0.283) 0.288 11.446 ( 0.045 0.026 0.283) 0.288 11.528 ( 1.040 0.600 -1.552) 1.962 11.528 ( 1.040 0.600 1.552) 1.962 11.856 ( -4.564 -2.635 -3.123) 6.126 11.856 ( -4.564 -2.635 3.123) 6.126 12.029 ( 2.689 1.552 -8.486) 9.036 12.029 ( 2.689 1.552 8.486) 9.036 12.834 ( 10.431 6.022 -5.996) 13.454 12.834 ( 10.431 6.022 5.996) 13.454 12.991 ( 4.639 2.679 -4.077) 6.732 12.991 ( 4.639 2.679 4.077) 6.732 13.445 ( 6.513 3.760 -5.287) 9.193 13.445 ( 6.513 3.760 5.287) 9.193 13.656 ( -4.497 -2.596 -5.962) 7.906 13.656 ( -4.497 -2.596 5.962) 7.906 14.042 ( 4.539 2.620 -0.977) 5.331 14.042 ( 4.539 2.620 0.977) 5.331 14.537 ( 1.737 1.003 -1.721) 2.643 14.537 ( 1.737 1.003 1.721) 2.643 ======================= Grid point 152 (24/30) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.973 ( 10.999 6.350 -0.719) 12.720 1.973 ( 10.999 6.350 0.719) 12.720 2.215 ( 16.489 9.520 -2.311) 19.180 2.215 ( 16.489 9.520 2.311) 19.180 2.492 ( -11.041 -6.375 -4.618) 13.560 2.492 ( -11.041 -6.375 4.618) 13.560 2.973 ( -3.470 -2.003 -1.359) 4.231 2.973 ( -3.470 -2.003 1.359) 4.231 3.208 ( 5.859 3.383 -2.972) 7.389 3.208 ( 5.859 3.383 2.972) 7.389 3.558 ( 0.720 0.415 -5.810) 5.869 3.558 ( 0.720 0.415 5.810) 5.869 3.725 ( -8.205 -4.737 -2.383) 9.769 3.725 ( -8.205 -4.737 2.383) 9.769 4.122 ( 9.124 5.268 -6.236) 12.242 4.122 ( 9.124 5.268 6.236) 12.242 4.429 ( 21.955 12.676 -2.653) 25.490 4.429 ( 21.955 12.676 2.653) 25.490 4.530 ( -3.581 -2.068 -1.295) 4.333 4.530 ( -3.581 -2.068 1.295) 4.333 5.022 ( -2.277 -1.315 -4.632) 5.326 5.022 ( -2.277 -1.315 4.632) 5.326 5.128 ( -8.811 -5.087 -2.443) 10.464 5.128 ( -8.811 -5.087 2.443) 10.464 5.317 ( -3.882 -2.241 -5.908) 7.416 5.317 ( -3.882 -2.241 5.908) 7.416 5.644 ( -6.005 -3.467 -0.634) 6.963 5.644 ( -6.005 -3.467 0.634) 6.963 5.975 ( 1.459 0.842 -6.040) 6.270 5.975 ( 1.459 0.842 6.040) 6.270 6.273 ( -7.579 -4.376 -2.087) 8.997 6.273 ( -7.579 -4.376 2.087) 8.997 6.608 ( -0.283 -0.163 -2.259) 2.282 6.608 ( -0.283 -0.163 2.259) 2.282 7.034 ( 2.188 1.263 -7.566) 7.977 7.034 ( 2.188 1.263 7.566) 7.977 7.261 ( -2.930 -1.692 -1.313) 3.630 7.261 ( -2.930 -1.692 1.313) 3.630 7.498 ( 0.676 0.390 -2.007) 2.154 7.498 ( 0.676 0.390 2.007) 2.154 8.474 ( -2.031 -1.173 -0.638) 2.430 8.474 ( -2.031 -1.173 0.638) 2.430 8.615 ( 1.290 0.745 -2.480) 2.893 8.615 ( 1.290 0.745 2.480) 2.893 9.058 ( 3.756 2.169 -1.333) 4.537 9.058 ( 3.756 2.169 1.333) 4.537 9.273 ( -0.670 -0.387 -0.337) 0.844 9.273 ( -0.670 -0.387 0.337) 0.844 9.412 ( -1.039 -0.600 -2.043) 2.369 9.412 ( -1.039 -0.600 2.043) 2.369 9.504 ( -0.767 -0.443 -1.713) 1.928 9.504 ( -0.767 -0.443 1.713) 1.928 9.683 ( 2.554 1.475 -0.812) 3.059 9.683 ( 2.554 1.475 0.812) 3.059 9.848 ( 1.520 0.877 -4.462) 4.795 9.848 ( 1.520 0.877 4.462) 4.795 10.044 ( -4.539 -2.621 -0.970) 5.330 10.044 ( -4.539 -2.621 0.970) 5.330 10.206 ( -4.113 -2.375 -2.471) 5.354 10.206 ( -4.113 -2.375 2.471) 5.354 10.432 ( -1.190 -0.687 -3.766) 4.009 10.432 ( -1.190 -0.687 3.766) 4.009 10.699 ( -0.681 -0.393 -0.028) 0.787 10.699 ( -0.681 -0.393 0.028) 0.787 10.752 ( -0.834 -0.481 -1.726) 1.976 10.752 ( -0.834 -0.481 1.726) 1.976 10.897 ( -1.012 -0.584 -0.782) 1.406 10.897 ( -1.012 -0.584 0.782) 1.406 11.204 ( 4.951 2.858 -1.015) 5.806 11.204 ( 4.951 2.858 1.015) 5.806 11.418 ( -2.281 -1.317 -1.342) 2.956 11.418 ( -2.281 -1.317 1.342) 2.956 11.548 ( 0.306 0.177 -3.339) 3.358 11.548 ( 0.306 0.177 3.339) 3.358 11.771 ( -2.264 -1.307 -2.513) 3.626 11.771 ( -2.264 -1.307 2.513) 3.626 12.091 ( 1.925 1.111 -8.941) 9.213 12.091 ( 1.925 1.111 8.941) 9.213 13.004 ( 2.954 1.705 -6.654) 7.477 13.004 ( 2.954 1.705 6.654) 7.477 13.127 ( 6.950 4.013 -4.328) 9.118 13.127 ( 6.950 4.013 4.328) 9.118 13.416 ( -5.204 -3.005 -5.610) 8.221 13.416 ( -5.204 -3.005 5.610) 8.221 13.704 ( 4.435 2.561 -8.432) 9.865 13.704 ( 4.435 2.561 8.432) 9.865 14.156 ( 4.210 2.431 -0.553) 4.893 14.156 ( 4.210 2.431 0.553) 4.893 14.548 ( -0.476 -0.275 -0.388) 0.673 14.548 ( -0.476 -0.275 0.388) 0.673 ======================= Grid point 154 (25/30) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( -0.000 -0.000 -3.793) 3.793 2.189 ( -0.000 -0.000 3.793) 3.793 2.211 ( 0.000 0.000 -1.856) 1.856 2.211 ( 0.000 0.000 1.856) 1.856 2.627 ( 0.000 0.000 -1.048) 1.048 2.627 ( 0.000 0.000 1.048) 1.048 2.729 ( -0.000 -0.000 -2.073) 2.073 2.729 ( -0.000 -0.000 2.073) 2.073 3.375 ( 0.000 0.000 -1.357) 1.357 3.375 ( 0.000 0.000 1.357) 1.357 3.491 ( 0.000 0.000 -1.647) 1.647 3.491 ( 0.000 0.000 1.647) 1.647 3.633 ( 0.000 0.000 -5.981) 5.981 3.633 ( 0.000 0.000 5.981) 5.981 4.311 ( -0.000 -0.000 -1.943) 1.943 4.311 ( 0.000 0.000 1.943) 1.943 4.415 ( 0.000 0.000 -14.909) 14.909 4.415 ( 0.000 0.000 14.909) 14.909 4.805 ( -0.000 -0.000 -9.240) 9.240 4.805 ( 0.000 0.000 9.240) 9.240 4.890 ( 0.000 0.000 -7.349) 7.349 4.890 ( 0.000 0.000 7.349) 7.349 5.190 ( -0.000 -0.000 -2.358) 2.358 5.190 ( 0.000 0.000 2.358) 2.358 5.244 ( 0.000 0.000 -2.557) 2.557 5.244 ( 0.000 0.000 2.557) 2.557 5.434 ( 0.000 0.000 -5.583) 5.583 5.434 ( 0.000 0.000 5.583) 5.583 5.994 ( 0.000 0.000 -1.066) 1.066 5.994 ( 0.000 0.000 1.066) 1.066 6.181 ( 0.000 0.000 -5.661) 5.661 6.181 ( 0.000 0.000 5.661) 5.661 6.605 ( 0.000 0.000 -2.703) 2.703 6.605 ( 0.000 0.000 2.703) 2.703 7.066 ( 0.000 0.000 -10.240) 10.240 7.066 ( 0.000 0.000 10.240) 10.240 7.220 ( 0.000 0.000 -2.961) 2.961 7.220 ( 0.000 0.000 2.961) 2.961 7.507 ( 0.000 0.000 -2.027) 2.027 7.507 ( 0.000 0.000 2.027) 2.027 8.448 ( 0.000 0.000 -0.598) 0.598 8.448 ( 0.000 0.000 0.598) 0.598 8.632 ( 0.000 0.000 -2.527) 2.527 8.632 ( 0.000 0.000 2.527) 2.527 9.162 ( 0.000 0.000 -2.398) 2.398 9.162 ( 0.000 0.000 2.398) 2.398 9.182 ( -0.000 -0.000 -0.210) 0.210 9.182 ( -0.000 -0.000 0.210) 0.210 9.420 ( 0.000 0.000 -0.843) 0.843 9.420 ( 0.000 0.000 0.843) 0.843 9.499 ( 0.000 0.000 -3.700) 3.700 9.499 ( 0.000 0.000 3.700) 3.700 9.733 ( 0.000 0.000 -2.231) 2.231 9.733 ( 0.000 0.000 2.231) 2.231 9.911 ( 0.000 0.000 -2.456) 2.456 9.911 ( 0.000 0.000 2.456) 2.456 9.933 ( -0.000 -0.000 -3.893) 3.893 9.933 ( -0.000 -0.000 3.893) 3.893 10.142 ( 0.000 0.000 -1.136) 1.136 10.142 ( 0.000 0.000 1.136) 1.136 10.426 ( 0.000 0.000 -4.127) 4.127 10.426 ( 0.000 0.000 4.127) 4.127 10.691 ( 0.000 0.000 -0.720) 0.720 10.691 ( 0.000 0.000 0.720) 0.720 10.739 ( 0.000 0.000 -2.697) 2.697 10.739 ( 0.000 0.000 2.697) 2.697 10.886 ( 0.000 0.000 -0.528) 0.528 10.886 ( 0.000 0.000 0.528) 0.528 11.294 ( 0.000 0.000 -1.416) 1.416 11.294 ( 0.000 0.000 1.416) 1.416 11.360 ( 0.000 0.000 -1.695) 1.695 11.360 ( 0.000 0.000 1.695) 1.695 11.548 ( 0.000 0.000 -3.871) 3.871 11.548 ( 0.000 0.000 3.871) 3.871 11.745 ( 0.000 0.000 -2.209) 2.209 11.745 ( 0.000 0.000 2.209) 2.209 12.115 ( 0.000 0.000 -8.794) 8.794 12.115 ( 0.000 0.000 8.794) 8.794 13.033 ( 0.000 0.000 -7.552) 7.552 13.033 ( 0.000 0.000 7.552) 7.552 13.275 ( 0.000 0.000 -6.169) 6.169 13.275 ( 0.000 0.000 6.169) 6.169 13.293 ( -0.000 -0.000 -2.403) 2.403 13.293 ( -0.000 -0.000 2.403) 2.403 13.762 ( 0.000 0.000 -10.041) 10.041 13.762 ( 0.000 0.000 10.041) 10.041 14.215 ( 0.000 0.000 -0.549) 0.549 14.215 ( 0.000 0.000 0.549) 0.549 14.537 ( 0.000 0.000 -1.423) 1.423 14.537 ( 0.000 0.000 1.423) 1.423 ======================= Grid point 166 (26/30) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.585 ( 7.949 13.769 -17.961) 23.987 1.585 ( 7.949 13.769 17.961) 23.987 1.628 ( 9.424 16.322 -22.532) 29.375 1.628 ( 9.424 16.322 22.532) 29.375 2.697 ( 10.554 18.281 -18.026) 27.758 2.697 ( 10.554 18.281 18.026) 27.758 2.744 ( 1.708 2.959 -4.533) 5.677 2.744 ( 1.708 2.959 4.533) 5.677 3.139 ( -5.669 -9.820 -8.433) 14.131 3.139 ( -5.669 -9.820 8.433) 14.131 3.268 ( 15.702 27.196 -9.990) 32.955 3.268 ( 15.702 27.196 9.990) 32.955 3.885 ( -6.031 -10.447 -4.992) 13.055 3.885 ( -6.031 -10.447 4.992) 13.055 4.043 ( -4.946 -8.567 -8.913) 13.315 4.043 ( -4.946 -8.567 8.913) 13.315 4.263 ( -4.533 -7.851 -5.775) 10.749 4.263 ( -4.533 -7.851 5.775) 10.749 4.591 ( 0.999 1.731 -10.624) 10.810 4.591 ( 0.999 1.731 10.624) 10.810 5.007 ( 2.073 3.590 -10.678) 11.454 5.007 ( 2.073 3.590 10.678) 11.454 5.406 ( -1.854 -3.211 -5.242) 6.420 5.406 ( -1.854 -3.211 5.242) 6.420 5.555 ( -5.292 -9.167 -1.169) 10.649 5.555 ( -5.292 -9.167 1.169) 10.649 5.670 ( -1.395 -2.416 -4.458) 5.259 5.670 ( -1.395 -2.416 4.458) 5.259 5.920 ( 0.910 1.576 -12.503) 12.635 5.920 ( 0.910 1.576 12.503) 12.635 6.551 ( -3.626 -6.280 -0.565) 7.273 6.551 ( -3.626 -6.280 0.565) 7.273 6.629 ( -1.017 -1.762 -1.769) 2.696 6.629 ( -1.017 -1.762 1.769) 2.696 6.951 ( 1.567 2.714 -5.271) 6.133 6.951 ( 1.567 2.714 5.271) 6.133 7.409 ( -1.056 -1.829 -7.923) 8.199 7.409 ( -1.056 -1.829 7.923) 8.199 7.450 ( -1.303 -2.256 -7.942) 8.359 7.450 ( -1.303 -2.256 7.942) 8.359 8.505 ( 1.057 1.832 -3.684) 4.248 8.505 ( 1.057 1.832 3.684) 4.248 8.626 ( -2.977 -5.156 -1.924) 6.257 8.626 ( -2.977 -5.156 1.924) 6.257 8.976 ( 1.075 1.862 -1.686) 2.733 8.976 ( 1.075 1.862 1.686) 2.733 9.145 ( 3.725 6.452 -1.588) 7.617 9.145 ( 3.725 6.452 1.588) 7.617 9.442 ( -1.927 -3.338 -2.755) 4.737 9.442 ( -1.927 -3.338 2.755) 4.737 9.582 ( 0.869 1.505 -1.545) 2.325 9.582 ( 0.869 1.505 1.545) 2.325 9.750 ( -3.261 -5.648 -3.142) 7.239 9.750 ( -3.261 -5.648 3.142) 7.239 9.797 ( -1.972 -3.416 -3.075) 5.001 9.797 ( -1.972 -3.416 3.075) 5.001 10.152 ( 1.889 3.273 -3.626) 5.237 10.152 ( 1.889 3.273 3.626) 5.237 10.271 ( -2.192 -3.797 -6.855) 8.137 10.271 ( -2.192 -3.797 6.855) 8.137 10.622 ( 0.875 1.515 -2.203) 2.813 10.622 ( 0.875 1.515 2.203) 2.813 10.646 ( -2.876 -4.982 -1.247) 5.887 10.646 ( -2.876 -4.982 1.247) 5.887 10.788 ( -1.061 -1.837 -2.275) 3.110 10.788 ( -1.061 -1.837 2.275) 3.110 10.996 ( 0.545 0.943 -2.107) 2.372 10.996 ( 0.545 0.943 2.107) 2.372 11.026 ( -1.276 -2.210 -3.199) 4.092 11.026 ( -1.276 -2.210 3.199) 4.092 11.461 ( 1.379 2.389 -2.991) 4.069 11.461 ( 1.379 2.389 2.991) 4.069 11.519 ( 0.080 0.138 -1.803) 1.810 11.519 ( 0.080 0.138 1.803) 1.810 11.909 ( -2.491 -4.315 -4.478) 6.699 11.909 ( -2.491 -4.315 4.478) 6.699 11.996 ( 1.116 1.933 -9.441) 9.701 11.996 ( 1.116 1.933 9.441) 9.701 12.766 ( 6.652 11.522 -6.162) 14.662 12.766 ( 6.652 11.522 6.162) 14.662 12.948 ( 2.479 4.293 -3.950) 6.339 12.948 ( 2.479 4.293 3.950) 6.339 13.392 ( 4.871 8.437 -4.025) 10.541 13.392 ( 4.871 8.437 4.025) 10.541 13.696 ( -3.412 -5.910 -6.040) 9.114 13.696 ( -3.412 -5.910 6.040) 9.114 14.014 ( 2.480 4.295 -1.059) 5.072 14.014 ( 2.480 4.295 1.059) 5.072 14.522 ( 1.415 2.450 -2.388) 3.703 14.522 ( 1.415 2.450 2.388) 3.703 ======================= Grid point 168 (27/30) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 8.835 10.237 -7.726) 15.574 1.872 ( 8.835 10.237 7.726) 15.574 2.022 ( 14.880 13.016 -11.358) 22.800 2.022 ( 14.880 13.016 11.358) 22.800 2.618 ( -9.979 -9.184 -2.038) 13.714 2.618 ( -9.979 -9.184 2.038) 13.714 2.958 ( 2.035 2.334 -4.175) 5.198 2.958 ( 2.035 2.334 4.175) 5.198 3.117 ( 7.095 2.603 -5.494) 9.344 3.117 ( 7.095 2.603 5.494) 9.344 3.616 ( -6.845 -1.561 -4.377) 8.274 3.616 ( -6.845 -1.561 4.377) 8.274 3.810 ( -0.283 5.597 -1.964) 5.938 3.810 ( -0.283 5.597 1.964) 5.938 3.964 ( 9.521 -0.932 -7.667) 12.260 3.964 ( 9.521 -0.932 7.667) 12.260 4.254 ( 10.460 11.750 -7.887) 17.598 4.254 ( 10.460 11.750 7.887) 17.598 4.606 ( -2.869 1.455 -10.773) 11.243 4.606 ( -2.869 1.455 10.773) 11.243 5.029 ( -0.115 -1.224 -7.118) 7.223 5.029 ( -0.115 -1.224 7.118) 7.223 5.210 ( -8.361 -9.966 -1.274) 13.071 5.210 ( -8.361 -9.966 1.274) 13.071 5.374 ( -5.431 -4.791 -4.126) 8.336 5.374 ( -5.431 -4.791 4.126) 8.336 5.662 ( -0.014 -1.801 -1.407) 2.285 5.662 ( -0.014 -1.801 1.407) 2.285 5.968 ( 1.651 2.751 -10.504) 10.983 5.968 ( 1.651 2.751 10.504) 10.983 6.390 ( -7.814 -3.945 -4.654) 9.913 6.390 ( -7.814 -3.945 4.654) 9.913 6.596 ( -0.202 -2.183 -3.179) 3.861 6.596 ( -0.202 -2.183 3.179) 3.861 7.004 ( 1.947 1.227 -7.805) 8.138 7.004 ( 1.947 1.227 7.805) 8.138 7.333 ( -5.461 0.474 -1.564) 5.700 7.333 ( -5.461 0.474 1.564) 5.700 7.444 ( 3.222 -3.501 -1.794) 5.085 7.444 ( 3.222 -3.501 1.794) 5.085 8.506 ( -2.655 -0.726 -0.462) 2.790 8.506 ( -2.655 -0.726 0.462) 2.790 8.563 ( 2.013 -2.806 -1.265) 3.678 8.563 ( 2.013 -2.806 1.265) 3.678 9.026 ( 2.130 2.123 -2.577) 3.960 9.026 ( 2.130 2.123 2.577) 3.960 9.273 ( 1.647 3.915 -2.641) 5.001 9.273 ( 1.647 3.915 2.641) 5.001 9.364 ( 0.371 -5.386 -1.114) 5.512 9.364 ( 0.371 -5.386 1.114) 5.512 9.568 ( -3.329 -1.004 -2.230) 4.131 9.568 ( -3.329 -1.004 2.230) 4.131 9.677 ( -0.046 2.912 -1.143) 3.129 9.677 ( -0.046 2.912 1.143) 3.129 9.794 ( 2.947 -1.361 -4.477) 5.530 9.794 ( 2.947 -1.361 4.477) 5.530 10.146 ( -5.685 0.272 -2.125) 6.075 10.146 ( -5.685 0.272 2.125) 6.075 10.235 ( 0.751 -0.306 -2.076) 2.229 10.235 ( 0.751 -0.306 2.076) 2.229 10.479 ( -5.852 -2.374 -3.189) 7.075 10.479 ( -5.852 -2.374 3.189) 7.075 10.645 ( 2.097 -4.844 -2.412) 5.803 10.645 ( 2.097 -4.844 2.412) 5.803 10.768 ( -1.202 -0.400 -2.929) 3.191 10.768 ( -1.202 -0.400 2.929) 3.191 10.967 ( -3.612 3.842 -1.504) 5.484 10.967 ( -3.612 3.842 1.504) 5.484 11.099 ( 7.059 -0.223 -1.457) 7.211 11.099 ( 7.059 -0.223 1.457) 7.211 11.473 ( -3.407 0.122 -0.820) 3.507 11.473 ( -3.407 0.122 0.820) 3.507 11.540 ( 2.186 1.776 -3.209) 4.270 11.540 ( 2.186 1.776 3.209) 4.270 11.822 ( -3.660 -0.787 -3.266) 4.968 11.822 ( -3.660 -0.787 3.266) 4.968 12.054 ( 2.708 0.895 -9.806) 10.212 12.054 ( 2.708 0.895 9.806) 10.212 12.980 ( 2.766 5.399 -5.505) 8.192 12.980 ( 2.766 5.399 5.505) 8.192 13.033 ( 6.409 2.634 -4.534) 8.280 13.033 ( 6.409 2.634 4.534) 8.280 13.442 ( -2.446 -4.210 -4.944) 6.939 13.442 ( -2.446 -4.210 4.944) 6.939 13.686 ( 2.801 5.272 -5.998) 8.462 13.686 ( 2.801 5.272 5.998) 8.462 14.122 ( 3.614 4.787 -0.692) 6.038 14.122 ( 3.614 4.787 0.692) 6.038 14.543 ( -0.000 -0.752 -1.326) 1.525 14.543 ( -0.000 -0.752 1.326) 1.525 ======================= Grid point 170 (28/30) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 7.193 4.303 -2.704) 8.807 2.099 ( 7.193 4.303 2.704) 8.807 2.295 ( -4.764 -2.450 -2.953) 6.117 2.295 ( -4.764 -2.450 2.953) 6.117 2.467 ( 10.858 4.315 -2.124) 11.875 2.467 ( 10.858 4.315 2.124) 11.875 2.855 ( -9.604 -5.426 -1.270) 11.104 2.855 ( -9.604 -5.426 1.270) 11.104 3.265 ( 8.301 0.109 -7.510) 11.194 3.265 ( 8.301 0.109 7.510) 11.194 3.471 ( -3.183 -9.390 -4.987) 11.098 3.471 ( -3.183 -9.390 4.987) 11.098 3.744 ( -6.187 7.652 -3.671) 10.503 3.744 ( -6.187 7.652 3.671) 10.503 4.221 ( 12.400 4.641 -5.740) 14.431 4.221 ( 12.400 4.641 5.740) 14.431 4.485 ( -7.849 -4.209 -8.732) 12.472 4.485 ( -7.849 -4.209 8.732) 12.472 4.704 ( 12.634 10.158 -5.972) 17.276 4.704 ( 12.634 10.158 5.972) 17.276 4.941 ( -7.725 -5.275 -7.245) 11.832 4.941 ( -7.725 -5.275 7.245) 11.832 5.121 ( 6.794 6.588 -3.614) 10.131 5.121 ( 6.794 6.588 3.614) 10.131 5.269 ( -1.724 -2.842 -9.123) 9.709 5.269 ( -1.724 -2.842 9.123) 9.709 5.548 ( -8.798 -4.341 -5.893) 11.444 5.548 ( -8.798 -4.341 5.893) 11.444 6.022 ( -0.377 4.312 -2.280) 4.892 6.022 ( -0.377 4.312 2.280) 4.892 6.224 ( -5.567 -0.726 -1.407) 5.788 6.224 ( -5.567 -0.726 1.407) 5.788 6.578 ( 1.261 -3.054 -3.519) 4.827 6.578 ( 1.261 -3.054 3.519) 4.827 7.045 ( 1.668 -0.260 -10.291) 10.428 7.045 ( 1.668 -0.260 10.291) 10.428 7.255 ( -3.182 0.894 -2.429) 4.102 7.255 ( -3.182 0.894 2.429) 4.102 7.466 ( 2.602 -3.155 -1.500) 4.356 7.466 ( 2.602 -3.155 1.500) 4.356 8.457 ( -1.298 -0.367 -0.460) 1.426 8.457 ( -1.298 -0.367 0.460) 1.426 8.579 ( 2.696 -3.610 -1.954) 4.911 8.579 ( 2.696 -3.610 1.954) 4.911 9.099 ( 3.795 0.666 -1.806) 4.255 9.099 ( 3.795 0.666 1.806) 4.255 9.223 ( -3.629 -2.147 -1.844) 4.602 9.223 ( -3.629 -2.147 1.844) 4.602 9.393 ( 2.433 -0.795 -1.764) 3.109 9.393 ( 2.433 -0.795 1.764) 3.109 9.508 ( -0.822 -1.659 -4.676) 5.029 9.508 ( -0.822 -1.659 4.676) 5.029 9.738 ( 0.161 4.182 -1.175) 4.346 9.738 ( 0.161 4.182 1.175) 4.346 9.870 ( 4.795 2.464 -2.347) 5.880 9.870 ( 4.795 2.464 2.347) 5.880 10.018 ( -6.993 -1.045 -1.255) 7.181 10.018 ( -6.993 -1.045 1.255) 7.181 10.214 ( -4.061 3.755 -3.044) 6.313 10.214 ( -4.061 3.755 3.044) 6.313 10.418 ( 0.143 -1.123 -4.621) 4.757 10.418 ( 0.143 -1.123 4.621) 4.757 10.625 ( 2.228 -5.445 -2.789) 6.511 10.625 ( 2.228 -5.445 2.789) 6.511 10.744 ( -0.649 -0.180 -2.904) 2.981 10.744 ( -0.649 -0.180 2.904) 2.981 10.956 ( -3.096 5.213 -0.699) 6.103 10.956 ( -3.096 5.213 0.699) 6.103 11.232 ( 6.501 0.621 -1.361) 6.671 11.232 ( 6.501 0.621 1.361) 6.671 11.380 ( -3.935 -3.449 -0.986) 5.324 11.380 ( -3.935 -3.449 0.986) 5.324 11.588 ( -0.721 3.947 -4.310) 5.889 11.588 ( -0.721 3.947 4.310) 5.889 11.765 ( -2.078 0.328 -2.891) 3.576 11.765 ( -2.078 0.328 2.891) 3.576 12.096 ( 1.568 -0.603 -9.279) 9.430 12.096 ( 1.568 -0.603 9.279) 9.430 13.014 ( 1.116 -1.153 -6.851) 7.036 13.014 ( 1.116 -1.153 6.851) 7.036 13.200 ( 6.016 2.959 -4.640) 8.153 13.200 ( 6.016 2.959 4.640) 8.153 13.334 ( -3.690 -3.739 -4.106) 6.668 13.334 ( -3.690 -3.739 4.106) 6.668 13.778 ( 0.823 3.558 -9.749) 10.411 13.778 ( 0.823 3.558 9.749) 10.411 14.223 ( 1.382 3.960 -0.745) 4.260 14.223 ( 1.382 3.960 0.745) 4.260 14.520 ( 0.074 -2.485 -1.843) 3.095 14.520 ( 0.074 -2.485 1.843) 3.095 ======================= Grid point 184 (29/30) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 3.395 5.880 -6.170) 9.174 2.049 ( 3.395 5.880 6.170) 9.174 2.305 ( 6.782 11.746 -9.489) 16.553 2.305 ( 6.782 11.746 9.489) 16.553 2.408 ( -4.627 -8.015 -5.187) 10.609 2.408 ( -4.627 -8.015 5.187) 10.609 2.928 ( -2.056 -3.560 -3.777) 5.583 2.928 ( -2.056 -3.560 3.777) 5.583 3.156 ( 0.975 1.689 -6.161) 6.463 3.156 ( 0.975 1.689 6.161) 6.463 3.459 ( -6.727 -11.651 -7.064) 15.195 3.459 ( -6.727 -11.651 7.064) 15.195 3.929 ( 3.495 6.054 -8.399) 10.928 3.929 ( 3.495 6.054 8.399) 10.928 4.032 ( 4.519 7.828 -4.932) 10.297 4.032 ( 4.519 7.828 4.932) 10.297 4.546 ( -4.896 -8.480 -9.381) 13.561 4.546 ( -4.896 -8.480 9.381) 13.561 4.638 ( 9.726 16.846 -6.497) 20.508 4.638 ( 9.726 16.846 6.497) 20.508 5.014 ( -3.932 -6.810 -11.172) 13.662 5.014 ( -3.932 -6.810 11.172) 13.662 5.079 ( 4.869 8.433 -5.358) 11.115 5.079 ( 4.869 8.433 5.358) 11.115 5.267 ( -3.019 -5.229 -7.700) 9.786 5.267 ( -3.019 -5.229 7.700) 9.786 5.595 ( -2.906 -5.033 -4.719) 7.487 5.595 ( -2.906 -5.033 4.719) 7.487 6.056 ( 3.181 5.510 -7.002) 9.460 6.056 ( 3.181 5.510 7.002) 9.460 6.317 ( -2.085 -3.612 -6.919) 8.079 6.317 ( -2.085 -3.612 6.919) 8.079 6.523 ( -2.572 -4.455 -4.683) 6.956 6.523 ( -2.572 -4.455 4.683) 6.956 7.023 ( 0.376 0.652 -10.788) 10.814 7.023 ( 0.376 0.652 10.788) 10.814 7.332 ( -1.241 -2.149 -2.041) 3.214 7.332 ( -1.241 -2.149 2.041) 3.214 7.378 ( -0.396 -0.686 -3.934) 4.013 7.378 ( -0.396 -0.686 3.934) 4.013 8.482 ( -0.951 -1.648 -0.605) 1.997 8.482 ( -0.951 -1.648 0.605) 1.997 8.512 ( -0.752 -1.302 -1.823) 2.363 8.512 ( -0.752 -1.302 1.823) 2.363 9.064 ( 0.600 1.039 -2.069) 2.392 9.064 ( 0.600 1.039 2.069) 2.392 9.263 ( -0.974 -1.686 -2.924) 3.513 9.263 ( -0.974 -1.686 2.924) 3.513 9.344 ( 0.537 0.930 -3.763) 3.913 9.344 ( 0.537 0.930 3.763) 3.913 9.501 ( -2.149 -3.722 -4.959) 6.562 9.501 ( -2.149 -3.722 4.959) 6.562 9.799 ( 3.691 6.393 -3.599) 8.213 9.799 ( 3.691 6.393 3.599) 8.213 9.808 ( 1.247 2.160 -5.187) 5.755 9.808 ( 1.247 2.160 5.187) 5.755 10.087 ( -1.926 -3.336 -2.823) 4.776 10.087 ( -1.926 -3.336 2.823) 4.776 10.293 ( 1.813 3.141 -3.931) 5.349 10.293 ( 1.813 3.141 3.931) 5.349 10.410 ( -2.028 -3.512 -5.203) 6.596 10.410 ( -2.028 -3.512 5.203) 6.596 10.556 ( -1.900 -3.291 -3.425) 5.116 10.556 ( -1.900 -3.291 3.425) 5.116 10.752 ( -0.475 -0.823 -3.092) 3.234 10.752 ( -0.475 -0.823 3.092) 3.234 11.060 ( 1.814 3.142 -1.218) 3.827 11.060 ( 1.814 3.142 1.218) 3.827 11.124 ( 2.187 3.789 -1.571) 4.648 11.124 ( 2.187 3.789 1.571) 4.648 11.403 ( -3.131 -5.423 -0.587) 6.290 11.403 ( -3.131 -5.423 0.587) 6.290 11.619 ( 2.499 4.329 -4.424) 6.675 11.619 ( 2.499 4.329 4.424) 6.675 11.802 ( -0.957 -1.657 -3.338) 3.848 11.802 ( -0.957 -1.657 3.338) 3.848 12.067 ( 0.218 0.378 -10.101) 10.110 12.067 ( 0.218 0.378 10.101) 10.110 12.991 ( -0.709 -1.228 -5.917) 6.084 12.991 ( -0.709 -1.228 5.917) 6.084 13.156 ( 3.459 5.992 -5.049) 8.565 13.156 ( 3.459 5.992 5.049) 8.565 13.347 ( -2.291 -3.968 -4.306) 6.287 13.347 ( -2.291 -3.968 4.306) 6.287 13.791 ( 2.129 3.687 -9.659) 10.556 13.791 ( 2.129 3.687 9.659) 10.556 14.236 ( 3.235 5.603 -1.733) 6.697 14.236 ( 3.235 5.603 1.733) 6.697 14.501 ( -1.759 -3.047 -2.158) 4.128 14.501 ( -1.759 -3.047 2.158) 4.128 ======================= Grid point 186 (30/30) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 2.102 ( 1.243 -2.154 -4.174) 4.859 2.102 ( 1.243 -2.154 4.174) 4.859 2.321 ( -2.764 4.787 -8.885) 10.465 2.321 ( -2.764 4.787 8.885) 10.465 2.454 ( 2.944 -5.100 -8.327) 10.199 2.454 ( 2.944 -5.100 8.327) 10.199 2.885 ( -3.729 6.459 -3.665) 8.309 2.885 ( -3.729 6.459 3.665) 8.309 3.229 ( 2.148 -3.720 -11.077) 11.881 3.229 ( 2.148 -3.720 11.077) 11.881 3.245 ( 4.405 -7.629 -5.886) 10.595 3.245 ( 4.405 -7.629 5.886) 10.595 3.985 ( -7.745 13.414 -6.396) 16.758 3.985 ( -7.745 13.414 6.396) 16.758 4.281 ( 3.194 -5.533 -3.218) 7.153 4.281 ( 3.194 -5.533 3.218) 7.153 4.293 ( 3.579 -6.199 -13.372) 15.167 4.293 ( 3.579 -6.199 13.372) 15.167 4.867 ( -1.598 2.767 -12.107) 12.522 4.867 ( -1.598 2.767 12.107) 12.522 4.894 ( -1.700 2.945 -13.401) 13.826 4.894 ( -1.700 2.945 13.401) 13.826 5.184 ( 2.308 -3.998 -7.161) 8.520 5.184 ( 2.308 -3.998 7.161) 8.520 5.298 ( -3.595 6.226 -5.996) 9.362 5.298 ( -3.595 6.226 5.996) 9.362 5.472 ( 1.652 -2.861 -7.640) 8.323 5.472 ( 1.652 -2.861 7.640) 8.323 6.174 ( -4.650 8.054 -3.012) 9.776 6.174 ( -4.650 8.054 3.012) 9.776 6.226 ( -0.880 1.524 -2.191) 2.810 6.226 ( -0.880 1.524 2.191) 2.810 6.461 ( 4.418 -7.653 -4.857) 10.083 6.461 ( 4.418 -7.653 4.857) 10.083 7.031 ( 0.382 -0.662 -11.946) 11.971 7.031 ( 0.382 -0.662 11.946) 11.971 7.295 ( -1.630 2.823 -3.048) 4.463 7.295 ( -1.630 2.823 3.048) 4.463 7.382 ( 2.405 -4.166 -2.663) 5.498 7.382 ( 2.405 -4.166 2.663) 5.498 8.460 ( -0.397 0.688 -0.266) 0.838 8.460 ( -0.397 0.688 0.266) 0.838 8.501 ( 1.671 -2.893 -1.265) 3.573 8.501 ( 1.671 -2.893 1.265) 3.573 9.071 ( 0.947 -1.641 -2.054) 2.794 9.071 ( 0.947 -1.641 2.054) 2.794 9.255 ( -2.146 3.717 -5.069) 6.642 9.255 ( -2.146 3.717 5.069) 6.642 9.352 ( 1.751 -3.034 -4.710) 5.869 9.352 ( 1.751 -3.034 4.710) 5.869 9.453 ( 1.181 -2.045 -7.471) 7.836 9.453 ( 1.181 -2.045 7.471) 7.836 9.828 ( -1.997 3.459 -3.628) 5.395 9.828 ( -1.997 3.459 3.628) 5.395 9.890 ( 0.888 -1.538 -3.695) 4.100 9.890 ( 0.888 -1.538 3.695) 4.100 10.051 ( -1.976 3.423 -4.684) 6.129 10.051 ( -1.976 3.423 4.684) 6.129 10.316 ( -2.618 4.534 -4.741) 7.063 10.316 ( -2.618 4.534 4.741) 7.063 10.378 ( 1.298 -2.247 -5.421) 6.010 10.378 ( 1.298 -2.247 5.421) 6.010 10.515 ( 2.352 -4.074 -3.179) 5.678 10.515 ( 2.352 -4.074 3.179) 5.678 10.742 ( 0.040 -0.069 -3.194) 3.195 10.742 ( 0.040 -0.069 3.194) 3.195 11.086 ( -3.768 6.526 -1.268) 7.642 11.086 ( -3.768 6.526 1.268) 7.642 11.220 ( 1.932 -3.346 -2.037) 4.368 11.220 ( 1.932 -3.346 2.037) 4.368 11.299 ( 1.260 -2.183 -0.573) 2.585 11.299 ( 1.260 -2.183 0.573) 2.585 11.684 ( -2.359 4.087 -4.389) 6.444 11.684 ( -2.359 4.087 4.389) 6.444 11.765 ( 0.425 -0.736 -3.625) 3.723 11.765 ( 0.425 -0.736 3.625) 3.723 12.071 ( 0.716 -1.240 -9.673) 9.778 12.071 ( 0.716 -1.240 9.673) 9.778 12.974 ( 0.938 -1.624 -6.335) 6.606 12.974 ( 0.938 -1.624 6.335) 6.606 13.244 ( -0.529 0.917 -4.947) 5.059 13.244 ( -0.529 0.917 4.947) 5.059 13.284 ( 0.487 -0.844 -4.398) 4.504 13.284 ( 0.487 -0.844 4.398) 4.504 13.830 ( -0.682 1.181 -11.008) 11.092 13.830 ( -0.682 1.181 11.008) 11.092 14.318 ( -2.613 4.526 -2.175) 5.661 14.318 ( -2.613 4.526 2.175) 5.661 14.447 ( 2.277 -3.944 -2.645) 5.267 14.447 ( 2.277 -3.944 2.645) 5.267 =================== 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 3/23040 10.0 1112.264 1112.264 1558.460 0.000 0.000 0.000 3/23040 20.0 559.145 559.145 524.277 0.000 0.000 0.000 3/23040 30.0 244.605 244.605 214.357 0.000 -0.000 0.000 3/23040 40.0 129.752 129.752 112.782 0.000 -0.000 0.000 3/23040 50.0 78.484 78.484 68.199 0.000 -0.000 0.000 3/23040 60.0 51.908 51.908 44.922 0.000 -0.000 0.000 3/23040 70.0 36.641 36.641 31.457 0.000 -0.000 0.000 3/23040 80.0 27.221 27.221 23.139 0.000 -0.000 0.000 3/23040 90.0 21.084 21.084 17.741 0.000 -0.000 0.000 3/23040 100.0 16.903 16.903 14.089 0.000 -0.000 0.000 3/23040 110.0 13.944 13.944 11.526 0.000 -0.000 0.000 3/23040 120.0 11.780 11.780 9.667 0.000 -0.000 0.000 3/23040 130.0 10.150 10.150 8.278 0.000 -0.000 0.000 3/23040 140.0 8.891 8.891 7.213 0.000 -0.000 0.000 3/23040 150.0 7.896 7.896 6.377 0.000 -0.000 0.000 3/23040 160.0 7.095 7.095 5.708 0.000 -0.000 0.000 3/23040 170.0 6.438 6.438 5.163 0.000 -0.000 0.000 3/23040 180.0 5.892 5.892 4.711 0.000 -0.000 0.000 3/23040 190.0 5.431 5.431 4.332 0.000 -0.000 0.000 3/23040 200.0 5.038 5.038 4.010 0.000 -0.000 0.000 3/23040 210.0 4.699 4.699 3.733 0.000 -0.000 0.000 3/23040 220.0 4.404 4.404 3.493 0.000 -0.000 0.000 3/23040 230.0 4.144 4.144 3.282 0.000 -0.000 0.000 3/23040 240.0 3.915 3.915 3.097 0.000 -0.000 0.000 3/23040 250.0 3.710 3.710 2.931 0.000 -0.000 0.000 3/23040 260.0 3.527 3.527 2.784 0.000 -0.000 0.000 3/23040 270.0 3.361 3.361 2.651 0.000 -0.000 0.000 3/23040 280.0 3.211 3.211 2.530 0.000 -0.000 0.000 3/23040 290.0 3.074 3.074 2.421 0.000 -0.000 0.000 3/23040 300.0 2.949 2.949 2.321 0.000 -0.000 0.000 3/23040 310.0 2.835 2.835 2.229 0.000 -0.000 0.000 3/23040 320.0 2.729 2.729 2.145 0.000 -0.000 0.000 3/23040 330.0 2.631 2.631 2.067 0.000 -0.000 0.000 3/23040 340.0 2.540 2.540 1.994 0.000 -0.000 0.000 3/23040 350.0 2.456 2.456 1.927 0.000 -0.000 0.000 3/23040 360.0 2.377 2.377 1.865 0.000 -0.000 0.000 3/23040 370.0 2.303 2.303 1.806 0.000 -0.000 0.000 3/23040 380.0 2.234 2.234 1.752 0.000 -0.000 0.000 3/23040 390.0 2.170 2.170 1.700 0.000 -0.000 0.000 3/23040 400.0 2.108 2.108 1.652 0.000 -0.000 0.000 3/23040 410.0 2.051 2.051 1.606 0.000 -0.000 0.000 3/23040 420.0 1.997 1.997 1.563 0.000 -0.000 0.000 3/23040 430.0 1.945 1.945 1.523 0.000 -0.000 0.000 3/23040 440.0 1.896 1.896 1.484 0.000 -0.000 0.000 3/23040 450.0 1.850 1.850 1.448 0.000 -0.000 0.000 3/23040 460.0 1.806 1.806 1.413 0.000 -0.000 0.000 3/23040 470.0 1.764 1.764 1.380 0.000 -0.000 0.000 3/23040 480.0 1.724 1.724 1.348 0.000 -0.000 0.000 3/23040 490.0 1.686 1.686 1.318 0.000 -0.000 0.000 3/23040 500.0 1.649 1.649 1.290 0.000 -0.000 0.000 3/23040 510.0 1.615 1.615 1.262 0.000 -0.000 0.000 3/23040 520.0 1.581 1.581 1.236 0.000 -0.000 0.000 3/23040 530.0 1.549 1.549 1.211 0.000 -0.000 0.000 3/23040 540.0 1.519 1.519 1.187 0.000 -0.000 0.000 3/23040 550.0 1.489 1.489 1.164 0.000 -0.000 0.000 3/23040 560.0 1.461 1.461 1.141 0.000 -0.000 0.000 3/23040 570.0 1.434 1.434 1.120 0.000 -0.000 0.000 3/23040 580.0 1.408 1.408 1.099 0.000 -0.000 0.000 3/23040 590.0 1.382 1.382 1.080 0.000 -0.000 0.000 3/23040 600.0 1.358 1.358 1.061 0.000 -0.000 0.000 3/23040 610.0 1.335 1.335 1.042 0.000 -0.000 0.000 3/23040 620.0 1.312 1.312 1.024 0.000 -0.000 0.000 3/23040 630.0 1.290 1.290 1.007 0.000 -0.000 0.000 3/23040 640.0 1.269 1.269 0.991 0.000 -0.000 0.000 3/23040 650.0 1.249 1.249 0.975 0.000 -0.000 0.000 3/23040 660.0 1.229 1.229 0.959 0.000 -0.000 0.000 3/23040 670.0 1.210 1.210 0.944 0.000 -0.000 0.000 3/23040 680.0 1.191 1.191 0.930 0.000 -0.000 0.000 3/23040 690.0 1.173 1.173 0.916 0.000 -0.000 0.000 3/23040 700.0 1.156 1.156 0.902 0.000 -0.000 0.000 3/23040 710.0 1.139 1.139 0.889 0.000 -0.000 0.000 3/23040 720.0 1.122 1.122 0.876 0.000 -0.000 0.000 3/23040 730.0 1.107 1.107 0.863 0.000 -0.000 0.000 3/23040 740.0 1.091 1.091 0.851 0.000 -0.000 0.000 3/23040 750.0 1.076 1.076 0.839 0.000 -0.000 0.000 3/23040 760.0 1.061 1.061 0.828 0.000 -0.000 0.000 3/23040 770.0 1.047 1.047 0.817 0.000 -0.000 0.000 3/23040 780.0 1.033 1.033 0.806 0.000 -0.000 0.000 3/23040 790.0 1.020 1.020 0.796 0.000 -0.000 0.000 3/23040 800.0 1.007 1.007 0.785 0.000 -0.000 0.000 3/23040 810.0 0.994 0.994 0.775 0.000 -0.000 0.000 3/23040 820.0 0.981 0.981 0.765 0.000 -0.000 0.000 3/23040 830.0 0.969 0.969 0.756 0.000 -0.000 0.000 3/23040 840.0 0.957 0.957 0.747 0.000 -0.000 0.000 3/23040 850.0 0.946 0.946 0.738 0.000 -0.000 0.000 3/23040 860.0 0.935 0.935 0.729 0.000 -0.000 0.000 3/23040 870.0 0.924 0.924 0.720 0.000 -0.000 0.000 3/23040 880.0 0.913 0.913 0.712 0.000 -0.000 0.000 3/23040 890.0 0.902 0.902 0.704 0.000 -0.000 0.000 3/23040 900.0 0.892 0.892 0.696 0.000 -0.000 0.000 3/23040 910.0 0.882 0.882 0.688 0.000 -0.000 0.000 3/23040 920.0 0.872 0.872 0.680 0.000 -0.000 0.000 3/23040 930.0 0.863 0.863 0.673 0.000 -0.000 0.000 3/23040 940.0 0.853 0.853 0.665 0.000 -0.000 0.000 3/23040 950.0 0.844 0.844 0.658 0.000 -0.000 0.000 3/23040 960.0 0.835 0.835 0.651 0.000 -0.000 0.000 3/23040 970.0 0.826 0.826 0.644 0.000 -0.000 0.000 3/23040 980.0 0.818 0.818 0.638 0.000 -0.000 0.000 3/23040 990.0 0.809 0.809 0.631 0.000 -0.000 0.000 3/23040 1000.0 0.801 0.801 0.625 0.000 -0.000 0.000 3/23040 Thermal conductivity related properties were written into "kappa-m884.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:11:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|