----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:01:04]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.247496009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 26.912187400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.032659699999998 Atomic positions (fractional): *1 Sr 0.00000000000000 0.04823771352698 0.75000000000000 87.620 *2 Sr 0.00000000000000 0.28504128300472 0.25000000000000 87.620 3 Sr 0.00000000000000 0.71495871699528 0.75000000000000 87.620 4 Sr 0.00000000000000 0.95176228647302 0.25000000000000 87.620 5 Sr 0.50000000000000 0.21495871699528 0.75000000000000 87.620 6 Sr 0.50000000000000 0.54823771352698 0.75000000000000 87.620 7 Sr 0.50000000000000 0.78504128300472 0.25000000000000 87.620 8 Sr 0.50000000000000 0.45176228647302 0.25000000000000 87.620 *9 Ca 0.00000000000000 0.38147647803747 0.75000000000000 40.078 10 Ca 0.00000000000000 0.61852352196253 0.25000000000000 40.078 11 Ca 0.50000000000000 0.88147647803747 0.75000000000000 40.078 12 Ca 0.50000000000000 0.11852352196253 0.25000000000000 40.078 *13 I 0.74501029255783 0.03778553443061 0.41835607288868 126.904 14 I 0.74501029255783 0.96221446556939 0.91835607288868 126.904 *15 I 0.74581236205817 0.19924856863356 0.41818832278031 126.904 16 I 0.74581236205817 0.80075143136644 0.91818832278031 126.904 *17 I 0.75485330886169 0.36970566011208 0.43676606325570 126.904 18 I 0.75485330886169 0.63029433988793 0.93676606325570 126.904 19 I 0.74514669113831 0.86970566011207 0.43676606325570 126.904 20 I 0.74514669113831 0.13029433988792 0.93676606325570 126.904 21 I 0.75418763794183 0.30075143136644 0.91818832278031 126.904 22 I 0.75418763794183 0.69924856863356 0.41818832278031 126.904 23 I 0.75498970744217 0.46221446556939 0.91835607288868 126.904 24 I 0.75498970744217 0.53778553443061 0.41835607288868 126.904 25 I 0.24501029255783 0.46221446556939 0.58164392711132 126.904 26 I 0.24501029255783 0.53778553443061 0.08164392711132 126.904 27 I 0.24581236205817 0.30075143136644 0.58181167721969 126.904 28 I 0.24581236205817 0.69924856863356 0.08181167721969 126.904 29 I 0.25485330886169 0.13029433988792 0.56323393674430 126.904 30 I 0.25485330886169 0.86970566011207 0.06323393674430 126.904 31 I 0.24514669113831 0.36970566011208 0.06323393674430 126.904 32 I 0.24514669113831 0.63029433988793 0.56323393674430 126.904 33 I 0.25418763794184 0.80075143136644 0.58181167721969 126.904 34 I 0.25418763794184 0.19924856863356 0.08181167721969 126.904 35 I 0.25498970744217 0.03778553443061 0.08164392711132 126.904 36 I 0.25498970744217 0.96221446556939 0.58164392711132 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.247496009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 26.912187400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.032659699999998 Atomic positions (fractional): *1 Sr 0.00000000000000 0.04823771352698 0.75000000000000 87.620 > 1 *2 Sr 0.00000000000000 0.28504128300472 0.25000000000000 87.620 > 2 3 Sr 0.00000000000000 0.71495871699528 0.75000000000000 87.620 > 3 4 Sr 0.00000000000000 0.95176228647302 0.25000000000000 87.620 > 4 5 Sr 0.50000000000000 0.21495871699528 0.75000000000000 87.620 > 5 6 Sr 0.50000000000000 0.54823771352698 0.75000000000000 87.620 > 6 7 Sr 0.50000000000000 0.78504128300472 0.25000000000000 87.620 > 7 8 Sr 0.50000000000000 0.45176228647302 0.25000000000000 87.620 > 8 *9 Ca 0.00000000000000 0.38147647803747 0.75000000000000 40.078 > 9 10 Ca 0.00000000000000 0.61852352196253 0.25000000000000 40.078 > 10 11 Ca 0.50000000000000 0.88147647803747 0.75000000000000 40.078 > 11 12 Ca 0.50000000000000 0.11852352196253 0.25000000000000 40.078 > 12 *13 I 0.74501029255783 0.03778553443061 0.41835607288868 126.904 > 13 14 I 0.74501029255783 0.96221446556939 0.91835607288868 126.904 > 14 *15 I 0.74581236205817 0.19924856863356 0.41818832278031 126.904 > 15 16 I 0.74581236205817 0.80075143136644 0.91818832278031 126.904 > 16 *17 I 0.75485330886169 0.36970566011208 0.43676606325570 126.904 > 17 18 I 0.75485330886169 0.63029433988793 0.93676606325570 126.904 > 18 19 I 0.74514669113831 0.86970566011207 0.43676606325570 126.904 > 19 20 I 0.74514669113831 0.13029433988792 0.93676606325570 126.904 > 20 21 I 0.75418763794183 0.30075143136644 0.91818832278031 126.904 > 21 22 I 0.75418763794183 0.69924856863356 0.41818832278031 126.904 > 22 23 I 0.75498970744217 0.46221446556939 0.91835607288868 126.904 > 23 24 I 0.75498970744217 0.53778553443061 0.41835607288868 126.904 > 24 25 I 0.24501029255783 0.46221446556939 0.58164392711132 126.904 > 25 26 I 0.24501029255783 0.53778553443061 0.08164392711132 126.904 > 26 27 I 0.24581236205817 0.30075143136644 0.58181167721969 126.904 > 27 28 I 0.24581236205817 0.69924856863356 0.08181167721969 126.904 > 28 29 I 0.25485330886169 0.13029433988792 0.56323393674430 126.904 > 29 30 I 0.25485330886169 0.86970566011207 0.06323393674430 126.904 > 30 31 I 0.24514669113831 0.36970566011208 0.06323393674430 126.904 > 31 32 I 0.24514669113831 0.63029433988793 0.56323393674430 126.904 > 32 33 I 0.25418763794184 0.80075143136644 0.58181167721969 126.904 > 33 34 I 0.25418763794184 0.19924856863356 0.08181167721969 126.904 > 34 35 I 0.25498970744217 0.03778553443061 0.08164392711132 126.904 > 35 36 I 0.25498970744217 0.96221446556939 0.58164392711132 126.904 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.494992019999998 0.000000000000000 0.000000000000000 b 0.000000000000000 26.912187400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.065319399999996 Atomic positions (fractional): *1 Sr 0.00000000000000 0.04823771352698 0.37500000000000 87.620 > 1 2 Sr 0.50000000000000 0.04823771352698 0.37500000000000 87.620 > 1 3 Sr 0.00000000000000 0.04823771352698 0.87500000000000 87.620 > 1 4 Sr 0.50000000000000 0.04823771352698 0.87500000000000 87.620 > 1 *5 Sr 0.00000000000000 0.28504128300472 0.12500000000000 87.620 > 2 6 Sr 0.50000000000000 0.28504128300472 0.12500000000000 87.620 > 2 7 Sr 0.00000000000000 0.28504128300472 0.62500000000000 87.620 > 2 8 Sr 0.50000000000000 0.28504128300472 0.62500000000000 87.620 > 2 9 Sr 0.00000000000000 0.71495871699528 0.37500000000000 87.620 > 3 10 Sr 0.50000000000000 0.71495871699528 0.37500000000000 87.620 > 3 11 Sr 0.00000000000000 0.71495871699528 0.87500000000000 87.620 > 3 12 Sr 0.50000000000000 0.71495871699528 0.87500000000000 87.620 > 3 13 Sr 0.00000000000000 0.95176228647302 0.12500000000000 87.620 > 4 14 Sr 0.50000000000000 0.95176228647302 0.12500000000000 87.620 > 4 15 Sr 0.00000000000000 0.95176228647302 0.62500000000000 87.620 > 4 16 Sr 0.50000000000000 0.95176228647302 0.62500000000000 87.620 > 4 17 Sr 0.25000000000000 0.21495871699528 0.37500000000000 87.620 > 5 18 Sr 0.75000000000000 0.21495871699528 0.37500000000000 87.620 > 5 19 Sr 0.25000000000000 0.21495871699528 0.87500000000000 87.620 > 5 20 Sr 0.75000000000000 0.21495871699528 0.87500000000000 87.620 > 5 21 Sr 0.25000000000000 0.54823771352698 0.37500000000000 87.620 > 6 22 Sr 0.75000000000000 0.54823771352698 0.37500000000000 87.620 > 6 23 Sr 0.25000000000000 0.54823771352698 0.87500000000000 87.620 > 6 24 Sr 0.75000000000000 0.54823771352698 0.87500000000000 87.620 > 6 25 Sr 0.25000000000000 0.78504128300472 0.12500000000000 87.620 > 7 26 Sr 0.75000000000000 0.78504128300472 0.12500000000000 87.620 > 7 27 Sr 0.25000000000000 0.78504128300472 0.62500000000000 87.620 > 7 28 Sr 0.75000000000000 0.78504128300472 0.62500000000000 87.620 > 7 29 Sr 0.25000000000000 0.45176228647302 0.12500000000000 87.620 > 8 30 Sr 0.75000000000000 0.45176228647302 0.12500000000000 87.620 > 8 31 Sr 0.25000000000000 0.45176228647302 0.62500000000000 87.620 > 8 32 Sr 0.75000000000000 0.45176228647302 0.62500000000000 87.620 > 8 *33 Ca 0.00000000000000 0.38147647803747 0.37500000000000 40.078 > 9 34 Ca 0.50000000000000 0.38147647803747 0.37500000000000 40.078 > 9 35 Ca 0.00000000000000 0.38147647803747 0.87500000000000 40.078 > 9 36 Ca 0.50000000000000 0.38147647803747 0.87500000000000 40.078 > 9 37 Ca 0.00000000000000 0.61852352196253 0.12500000000000 40.078 > 10 38 Ca 0.50000000000000 0.61852352196253 0.12500000000000 40.078 > 10 39 Ca 0.00000000000000 0.61852352196253 0.62500000000000 40.078 > 10 40 Ca 0.50000000000000 0.61852352196253 0.62500000000000 40.078 > 10 41 Ca 0.25000000000000 0.88147647803747 0.37500000000000 40.078 > 11 42 Ca 0.75000000000000 0.88147647803747 0.37500000000000 40.078 > 11 43 Ca 0.25000000000000 0.88147647803747 0.87500000000000 40.078 > 11 44 Ca 0.75000000000000 0.88147647803747 0.87500000000000 40.078 > 11 45 Ca 0.25000000000000 0.11852352196253 0.12500000000000 40.078 > 12 46 Ca 0.75000000000000 0.11852352196253 0.12500000000000 40.078 > 12 47 Ca 0.25000000000000 0.11852352196253 0.62500000000000 40.078 > 12 48 Ca 0.75000000000000 0.11852352196253 0.62500000000000 40.078 > 12 *49 I 0.37250514627891 0.03778553443061 0.20917803644434 126.904 > 13 50 I 0.87250514627891 0.03778553443061 0.20917803644434 126.904 > 13 51 I 0.37250514627891 0.03778553443061 0.70917803644434 126.904 > 13 52 I 0.87250514627891 0.03778553443061 0.70917803644434 126.904 > 13 53 I 0.37250514627891 0.96221446556939 0.45917803644434 126.904 > 14 54 I 0.87250514627891 0.96221446556939 0.45917803644434 126.904 > 14 55 I 0.37250514627891 0.96221446556939 0.95917803644434 126.904 > 14 56 I 0.87250514627891 0.96221446556939 0.95917803644434 126.904 > 14 *57 I 0.37290618102908 0.19924856863356 0.20909416139015 126.904 > 15 58 I 0.87290618102908 0.19924856863356 0.20909416139015 126.904 > 15 59 I 0.37290618102908 0.19924856863356 0.70909416139015 126.904 > 15 60 I 0.87290618102908 0.19924856863356 0.70909416139015 126.904 > 15 61 I 0.37290618102908 0.80075143136644 0.45909416139015 126.904 > 16 62 I 0.87290618102908 0.80075143136644 0.45909416139015 126.904 > 16 63 I 0.37290618102908 0.80075143136644 0.95909416139015 126.904 > 16 64 I 0.87290618102908 0.80075143136644 0.95909416139015 126.904 > 16 *65 I 0.37742665443084 0.36970566011208 0.21838303162785 126.904 > 17 66 I 0.87742665443084 0.36970566011208 0.21838303162785 126.904 > 17 67 I 0.37742665443084 0.36970566011208 0.71838303162785 126.904 > 17 68 I 0.87742665443084 0.36970566011208 0.71838303162785 126.904 > 17 69 I 0.37742665443084 0.63029433988793 0.46838303162785 126.904 > 18 70 I 0.87742665443084 0.63029433988793 0.46838303162785 126.904 > 18 71 I 0.37742665443084 0.63029433988793 0.96838303162785 126.904 > 18 72 I 0.87742665443084 0.63029433988793 0.96838303162785 126.904 > 18 73 I 0.37257334556916 0.86970566011207 0.21838303162785 126.904 > 19 74 I 0.87257334556916 0.86970566011207 0.21838303162785 126.904 > 19 75 I 0.37257334556916 0.86970566011207 0.71838303162785 126.904 > 19 76 I 0.87257334556916 0.86970566011207 0.71838303162785 126.904 > 19 77 I 0.37257334556916 0.13029433988792 0.46838303162785 126.904 > 20 78 I 0.87257334556916 0.13029433988792 0.46838303162785 126.904 > 20 79 I 0.37257334556916 0.13029433988792 0.96838303162785 126.904 > 20 80 I 0.87257334556916 0.13029433988792 0.96838303162785 126.904 > 20 81 I 0.37709381897092 0.30075143136644 0.45909416139015 126.904 > 21 82 I 0.87709381897092 0.30075143136644 0.45909416139015 126.904 > 21 83 I 0.37709381897092 0.30075143136644 0.95909416139015 126.904 > 21 84 I 0.87709381897092 0.30075143136644 0.95909416139015 126.904 > 21 85 I 0.37709381897092 0.69924856863356 0.20909416139015 126.904 > 22 86 I 0.87709381897092 0.69924856863356 0.20909416139015 126.904 > 22 87 I 0.37709381897092 0.69924856863356 0.70909416139015 126.904 > 22 88 I 0.87709381897092 0.69924856863356 0.70909416139015 126.904 > 22 89 I 0.37749485372109 0.46221446556939 0.45917803644434 126.904 > 23 90 I 0.87749485372109 0.46221446556939 0.45917803644434 126.904 > 23 91 I 0.37749485372109 0.46221446556939 0.95917803644434 126.904 > 23 92 I 0.87749485372109 0.46221446556939 0.95917803644434 126.904 > 23 93 I 0.37749485372109 0.53778553443061 0.20917803644434 126.904 > 24 94 I 0.87749485372109 0.53778553443061 0.20917803644434 126.904 > 24 95 I 0.37749485372109 0.53778553443061 0.70917803644434 126.904 > 24 96 I 0.87749485372109 0.53778553443061 0.70917803644434 126.904 > 24 97 I 0.12250514627891 0.46221446556939 0.29082196355566 126.904 > 25 98 I 0.62250514627891 0.46221446556939 0.29082196355566 126.904 > 25 99 I 0.12250514627891 0.46221446556939 0.79082196355566 126.904 > 25 100 I 0.62250514627891 0.46221446556939 0.79082196355566 126.904 > 25 101 I 0.12250514627891 0.53778553443061 0.04082196355566 126.904 > 26 102 I 0.62250514627891 0.53778553443061 0.04082196355566 126.904 > 26 103 I 0.12250514627891 0.53778553443061 0.54082196355566 126.904 > 26 104 I 0.62250514627891 0.53778553443061 0.54082196355566 126.904 > 26 105 I 0.12290618102908 0.30075143136644 0.29090583860985 126.904 > 27 106 I 0.62290618102908 0.30075143136644 0.29090583860985 126.904 > 27 107 I 0.12290618102908 0.30075143136644 0.79090583860985 126.904 > 27 108 I 0.62290618102908 0.30075143136644 0.79090583860985 126.904 > 27 109 I 0.12290618102908 0.69924856863356 0.04090583860985 126.904 > 28 110 I 0.62290618102908 0.69924856863356 0.04090583860985 126.904 > 28 111 I 0.12290618102908 0.69924856863356 0.54090583860985 126.904 > 28 112 I 0.62290618102908 0.69924856863356 0.54090583860985 126.904 > 28 113 I 0.12742665443084 0.13029433988792 0.28161696837215 126.904 > 29 114 I 0.62742665443084 0.13029433988792 0.28161696837215 126.904 > 29 115 I 0.12742665443084 0.13029433988792 0.78161696837215 126.904 > 29 116 I 0.62742665443084 0.13029433988792 0.78161696837215 126.904 > 29 117 I 0.12742665443084 0.86970566011207 0.03161696837215 126.904 > 30 118 I 0.62742665443084 0.86970566011207 0.03161696837215 126.904 > 30 119 I 0.12742665443084 0.86970566011207 0.53161696837215 126.904 > 30 120 I 0.62742665443084 0.86970566011207 0.53161696837215 126.904 > 30 121 I 0.12257334556916 0.36970566011208 0.03161696837215 126.904 > 31 122 I 0.62257334556916 0.36970566011208 0.03161696837215 126.904 > 31 123 I 0.12257334556916 0.36970566011208 0.53161696837215 126.904 > 31 124 I 0.62257334556916 0.36970566011208 0.53161696837215 126.904 > 31 125 I 0.12257334556916 0.63029433988793 0.28161696837215 126.904 > 32 126 I 0.62257334556916 0.63029433988793 0.28161696837215 126.904 > 32 127 I 0.12257334556916 0.63029433988793 0.78161696837215 126.904 > 32 128 I 0.62257334556916 0.63029433988793 0.78161696837215 126.904 > 32 129 I 0.12709381897092 0.80075143136644 0.29090583860985 126.904 > 33 130 I 0.62709381897092 0.80075143136644 0.29090583860985 126.904 > 33 131 I 0.12709381897092 0.80075143136644 0.79090583860985 126.904 > 33 132 I 0.62709381897092 0.80075143136644 0.79090583860985 126.904 > 33 133 I 0.12709381897092 0.19924856863356 0.04090583860985 126.904 > 34 134 I 0.62709381897092 0.19924856863356 0.04090583860985 126.904 > 34 135 I 0.12709381897092 0.19924856863356 0.54090583860985 126.904 > 34 136 I 0.62709381897092 0.19924856863356 0.54090583860985 126.904 > 34 137 I 0.12749485372109 0.03778553443061 0.04082196355566 126.904 > 35 138 I 0.62749485372109 0.03778553443061 0.04082196355566 126.904 > 35 139 I 0.12749485372109 0.03778553443061 0.54082196355566 126.904 > 35 140 I 0.62749485372109 0.03778553443061 0.54082196355566 126.904 > 35 141 I 0.12749485372109 0.96221446556939 0.29082196355566 126.904 > 36 142 I 0.62749485372109 0.96221446556939 0.29082196355566 126.904 > 36 143 I 0.12749485372109 0.96221446556939 0.79082196355566 126.904 > 36 144 I 0.62749485372109 0.96221446556939 0.79082196355566 126.904 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7127997 0.0000000 0.0000000 0.0000000 3.7297856 0.0000000 0.0000000 0.0000000 3.7635359 -------------------------- Born effective charges -------------------------- 1 Sr 2.3913478 0.0000000 -0.1454882 0.0000000 2.4587107 0.0000000 -0.0347731 0.0000000 2.5792345 2 Sr 2.2596633 0.0000000 -0.1365948 0.0000000 2.5338560 0.0000000 -0.0315064 0.0000000 2.5723328 3 Sr 2.2596633 0.0000000 -0.1365948 0.0000000 2.5338560 0.0000000 -0.0315064 0.0000000 2.5723328 4 Sr 2.3913478 0.0000000 -0.1454882 0.0000000 2.4587107 0.0000000 -0.0347731 0.0000000 2.5792345 5 Sr 2.2596633 0.0000000 0.1365948 0.0000000 2.5338560 0.0000000 0.0315064 0.0000000 2.5723328 6 Sr 2.3913478 0.0000000 0.1454882 0.0000000 2.4587107 0.0000000 0.0347731 0.0000000 2.5792345 7 Sr 2.2596633 0.0000000 0.1365948 0.0000000 2.5338560 0.0000000 0.0315064 0.0000000 2.5723328 8 Sr 2.3913478 0.0000000 0.1454882 0.0000000 2.4587107 0.0000000 0.0347731 0.0000000 2.5792345 9 Ca 2.3655900 0.0000000 -0.1595091 0.0000000 2.4374348 0.0000000 -0.0342552 0.0000000 2.4957310 10 Ca 2.3655900 0.0000000 -0.1595091 0.0000000 2.4374348 0.0000000 -0.0342552 0.0000000 2.4957310 11 Ca 2.3655900 0.0000000 0.1595091 0.0000000 2.4374348 0.0000000 0.0342552 0.0000000 2.4957310 12 Ca 2.3655900 0.0000000 0.1595091 0.0000000 2.4374348 0.0000000 0.0342552 0.0000000 2.4957310 13 I -1.1914395 0.5647883 -0.3785953 0.5672031 -1.2506205 0.0138531 -0.3570990 -0.0112951 -1.2515789 14 I -1.1914395 -0.5647883 -0.3785953 -0.5672031 -1.2506205 -0.0138531 -0.3570990 0.0112951 -1.2515789 15 I -1.1533141 -0.5269626 0.3138394 -0.5388228 -1.2609948 -0.0518269 0.2958384 -0.0747266 -1.2570893 16 I -1.1533141 0.5269626 0.3138394 0.5388228 -1.2609948 0.0518269 0.2958384 0.0747266 -1.2570893 17 I -1.1635469 0.4880862 -0.3850978 0.4991027 -1.2033855 -0.0286568 -0.3689789 -0.0486933 -1.3149810 18 I -1.1635469 -0.4880862 -0.3850978 -0.4991027 -1.2033855 0.0286568 -0.3689789 0.0486933 -1.3149810 19 I -1.1635469 -0.4880862 0.3850978 -0.4991027 -1.2033855 -0.0286568 0.3689789 -0.0486933 -1.3149810 20 I -1.1635469 0.4880862 0.3850978 0.4991027 -1.2033855 0.0286568 0.3689789 0.0486933 -1.3149810 21 I -1.1533141 -0.5269626 -0.3138394 -0.5388228 -1.2609948 0.0518269 -0.2958384 0.0747266 -1.2570893 22 I -1.1533141 0.5269626 -0.3138394 0.5388228 -1.2609948 -0.0518269 -0.2958384 -0.0747266 -1.2570893 23 I -1.1914395 0.5647883 0.3785953 0.5672031 -1.2506205 -0.0138531 0.3570990 0.0112951 -1.2515789 24 I -1.1914395 -0.5647883 0.3785953 -0.5672031 -1.2506205 0.0138531 0.3570990 -0.0112951 -1.2515789 25 I -1.1914395 -0.5647883 0.3785953 -0.5672031 -1.2506205 0.0138531 0.3570990 -0.0112951 -1.2515789 26 I -1.1914395 0.5647883 0.3785953 0.5672031 -1.2506205 -0.0138531 0.3570990 0.0112951 -1.2515789 27 I -1.1533141 0.5269626 -0.3138394 0.5388228 -1.2609948 -0.0518269 -0.2958384 -0.0747266 -1.2570893 28 I -1.1533141 -0.5269626 -0.3138394 -0.5388228 -1.2609948 0.0518269 -0.2958384 0.0747266 -1.2570893 29 I -1.1635469 -0.4880862 0.3850978 -0.4991027 -1.2033855 -0.0286568 0.3689789 -0.0486933 -1.3149810 30 I -1.1635469 0.4880862 0.3850978 0.4991027 -1.2033855 0.0286568 0.3689789 0.0486933 -1.3149810 31 I -1.1635469 -0.4880862 -0.3850978 -0.4991027 -1.2033855 0.0286568 -0.3689789 0.0486933 -1.3149810 32 I -1.1635469 0.4880862 -0.3850978 0.4991027 -1.2033855 -0.0286568 -0.3689789 -0.0486933 -1.3149810 33 I -1.1533141 -0.5269626 0.3138394 -0.5388228 -1.2609948 -0.0518269 0.2958384 -0.0747266 -1.2570893 34 I -1.1533141 0.5269626 0.3138394 0.5388228 -1.2609948 0.0518269 0.2958384 0.0747266 -1.2570893 35 I -1.1914395 -0.5647883 -0.3785953 -0.5672031 -1.2506205 -0.0138531 -0.3570990 0.0112951 -1.2515789 36 I -1.1914395 0.5647883 -0.3785953 0.5672031 -1.2506205 0.0138531 -0.3570990 -0.0112951 -1.2515789 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3033 Number of blocks in projector: 3033 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (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: 666 / 666 (1) 157 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 630 / 630 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 630 / 630 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 369 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 369 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 369 Use standard eigh solver. Tree of FC basis block matrices: - (3033, 2991), data: False |-- (369, 363), data: True |-- (369, 363), data: True |-- (369, 363), data: True |-- (630, 624), data: False |-- (630, 6), data: (630, 12) @ (12, 6) |-- (130, 124), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (630, 624), data: False |-- (630, 6), data: (630, 12) @ (12, 6) |-- (130, 124), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (666, 654), data: False |-- (666, 9), data: (666, 21) @ (21, 9) |-- (166, 157), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.069 Solver_block: 200 / 560 - Time: 1.016 Solver_block: 300 / 560 - Time: 1.002 Solver_block: 400 / 560 - Time: 1.023 Solver_block: 500 / 560 - Time: 1.020 Solver_block: 560 / 560 - Time: 0.664 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.941 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3033 Number of blocks in projector: 3033 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (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: 666 / 666 (1) 157 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 630 / 630 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 630 / 630 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 369 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 369 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 369 Use standard eigh solver. Tree of FC basis block matrices: - (3033, 2991), data: False |-- (369, 363), data: True |-- (369, 363), data: True |-- (369, 363), data: True |-- (630, 624), data: False |-- (630, 6), data: (630, 12) @ (12, 6) |-- (130, 124), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (630, 624), data: False |-- (630, 6), data: (630, 12) @ (12, 6) |-- (130, 124), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (666, 654), data: False |-- (666, 9), data: (666, 21) @ (21, 9) |-- (166, 157), 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 00:01:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:01:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.247496009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 26.912187400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.032659699999998 Atomic positions (fractional): 1 Sr 0.00000000000000 0.04823771352698 0.75000000000000 87.620 2 Sr 0.00000000000000 0.28504128300472 0.25000000000000 87.620 3 Sr 0.00000000000000 0.71495871699528 0.75000000000000 87.620 4 Sr 0.00000000000000 0.95176228647302 0.25000000000000 87.620 5 Sr 0.50000000000000 0.21495871699528 0.75000000000000 87.620 6 Sr 0.50000000000000 0.54823771352698 0.75000000000000 87.620 7 Sr 0.50000000000000 0.78504128300472 0.25000000000000 87.620 8 Sr 0.50000000000000 0.45176228647302 0.25000000000000 87.620 9 Ca 0.00000000000000 0.38147647803747 0.75000000000000 40.078 10 Ca 0.00000000000000 0.61852352196253 0.25000000000000 40.078 11 Ca 0.50000000000000 0.88147647803747 0.75000000000000 40.078 12 Ca 0.50000000000000 0.11852352196253 0.25000000000000 40.078 13 I 0.74501029255783 0.03778553443061 0.41835607288868 126.904 14 I 0.74501029255783 0.96221446556939 0.91835607288868 126.904 15 I 0.74581236205817 0.19924856863356 0.41818832278031 126.904 16 I 0.74581236205817 0.80075143136644 0.91818832278031 126.904 17 I 0.75485330886169 0.36970566011208 0.43676606325570 126.904 18 I 0.75485330886169 0.63029433988793 0.93676606325570 126.904 19 I 0.74514669113831 0.86970566011207 0.43676606325570 126.904 20 I 0.74514669113831 0.13029433988792 0.93676606325570 126.904 21 I 0.75418763794183 0.30075143136644 0.91818832278031 126.904 22 I 0.75418763794183 0.69924856863356 0.41818832278031 126.904 23 I 0.75498970744217 0.46221446556939 0.91835607288868 126.904 24 I 0.75498970744217 0.53778553443061 0.41835607288868 126.904 25 I 0.24501029255783 0.46221446556939 0.58164392711132 126.904 26 I 0.24501029255783 0.53778553443061 0.08164392711132 126.904 27 I 0.24581236205817 0.30075143136644 0.58181167721969 126.904 28 I 0.24581236205817 0.69924856863356 0.08181167721969 126.904 29 I 0.25485330886169 0.13029433988792 0.56323393674430 126.904 30 I 0.25485330886169 0.86970566011207 0.06323393674430 126.904 31 I 0.24514669113831 0.36970566011208 0.06323393674430 126.904 32 I 0.24514669113831 0.63029433988793 0.56323393674430 126.904 33 I 0.25418763794184 0.80075143136644 0.58181167721969 126.904 34 I 0.25418763794184 0.19924856863356 0.08181167721969 126.904 35 I 0.25498970744217 0.03778553443061 0.08164392711132 126.904 36 I 0.25498970744217 0.96221446556939 0.58164392711132 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.494992019999998 0.000000000000000 0.000000000000000 b 0.000000000000000 26.912187400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.065319399999996 Atomic positions (fractional): 1 Sr 0.00000000000000 0.04823771352698 0.37500000000000 87.620 > 1 2 Sr 0.50000000000000 0.04823771352698 0.37500000000000 87.620 > 1 3 Sr 0.00000000000000 0.04823771352698 0.87500000000000 87.620 > 1 4 Sr 0.50000000000000 0.04823771352698 0.87500000000000 87.620 > 1 5 Sr 0.00000000000000 0.28504128300472 0.12500000000000 87.620 > 5 6 Sr 0.50000000000000 0.28504128300472 0.12500000000000 87.620 > 5 7 Sr 0.00000000000000 0.28504128300472 0.62500000000000 87.620 > 5 8 Sr 0.50000000000000 0.28504128300472 0.62500000000000 87.620 > 5 9 Sr 0.00000000000000 0.71495871699528 0.37500000000000 87.620 > 9 10 Sr 0.50000000000000 0.71495871699528 0.37500000000000 87.620 > 9 11 Sr 0.00000000000000 0.71495871699528 0.87500000000000 87.620 > 9 12 Sr 0.50000000000000 0.71495871699528 0.87500000000000 87.620 > 9 13 Sr 0.00000000000000 0.95176228647302 0.12500000000000 87.620 > 13 14 Sr 0.50000000000000 0.95176228647302 0.12500000000000 87.620 > 13 15 Sr 0.00000000000000 0.95176228647302 0.62500000000000 87.620 > 13 16 Sr 0.50000000000000 0.95176228647302 0.62500000000000 87.620 > 13 17 Sr 0.25000000000000 0.21495871699528 0.37500000000000 87.620 > 17 18 Sr 0.75000000000000 0.21495871699528 0.37500000000000 87.620 > 17 19 Sr 0.25000000000000 0.21495871699528 0.87500000000000 87.620 > 17 20 Sr 0.75000000000000 0.21495871699528 0.87500000000000 87.620 > 17 21 Sr 0.25000000000000 0.54823771352698 0.37500000000000 87.620 > 21 22 Sr 0.75000000000000 0.54823771352698 0.37500000000000 87.620 > 21 23 Sr 0.25000000000000 0.54823771352698 0.87500000000000 87.620 > 21 24 Sr 0.75000000000000 0.54823771352698 0.87500000000000 87.620 > 21 25 Sr 0.25000000000000 0.78504128300472 0.12500000000000 87.620 > 25 26 Sr 0.75000000000000 0.78504128300472 0.12500000000000 87.620 > 25 27 Sr 0.25000000000000 0.78504128300472 0.62500000000000 87.620 > 25 28 Sr 0.75000000000000 0.78504128300472 0.62500000000000 87.620 > 25 29 Sr 0.25000000000000 0.45176228647302 0.12500000000000 87.620 > 29 30 Sr 0.75000000000000 0.45176228647302 0.12500000000000 87.620 > 29 31 Sr 0.25000000000000 0.45176228647302 0.62500000000000 87.620 > 29 32 Sr 0.75000000000000 0.45176228647302 0.62500000000000 87.620 > 29 33 Ca 0.00000000000000 0.38147647803747 0.37500000000000 40.078 > 33 34 Ca 0.50000000000000 0.38147647803747 0.37500000000000 40.078 > 33 35 Ca 0.00000000000000 0.38147647803747 0.87500000000000 40.078 > 33 36 Ca 0.50000000000000 0.38147647803747 0.87500000000000 40.078 > 33 37 Ca 0.00000000000000 0.61852352196253 0.12500000000000 40.078 > 37 38 Ca 0.50000000000000 0.61852352196253 0.12500000000000 40.078 > 37 39 Ca 0.00000000000000 0.61852352196253 0.62500000000000 40.078 > 37 40 Ca 0.50000000000000 0.61852352196253 0.62500000000000 40.078 > 37 41 Ca 0.25000000000000 0.88147647803747 0.37500000000000 40.078 > 41 42 Ca 0.75000000000000 0.88147647803747 0.37500000000000 40.078 > 41 43 Ca 0.25000000000000 0.88147647803747 0.87500000000000 40.078 > 41 44 Ca 0.75000000000000 0.88147647803747 0.87500000000000 40.078 > 41 45 Ca 0.25000000000000 0.11852352196253 0.12500000000000 40.078 > 45 46 Ca 0.75000000000000 0.11852352196253 0.12500000000000 40.078 > 45 47 Ca 0.25000000000000 0.11852352196253 0.62500000000000 40.078 > 45 48 Ca 0.75000000000000 0.11852352196253 0.62500000000000 40.078 > 45 49 I 0.37250514627891 0.03778553443061 0.20917803644434 126.904 > 49 50 I 0.87250514627891 0.03778553443061 0.20917803644434 126.904 > 49 51 I 0.37250514627891 0.03778553443061 0.70917803644434 126.904 > 49 52 I 0.87250514627891 0.03778553443061 0.70917803644434 126.904 > 49 53 I 0.37250514627891 0.96221446556939 0.45917803644434 126.904 > 53 54 I 0.87250514627891 0.96221446556939 0.45917803644434 126.904 > 53 55 I 0.37250514627891 0.96221446556939 0.95917803644434 126.904 > 53 56 I 0.87250514627891 0.96221446556939 0.95917803644434 126.904 > 53 57 I 0.37290618102908 0.19924856863356 0.20909416139015 126.904 > 57 58 I 0.87290618102908 0.19924856863356 0.20909416139015 126.904 > 57 59 I 0.37290618102908 0.19924856863356 0.70909416139015 126.904 > 57 60 I 0.87290618102908 0.19924856863356 0.70909416139015 126.904 > 57 61 I 0.37290618102908 0.80075143136644 0.45909416139015 126.904 > 61 62 I 0.87290618102908 0.80075143136644 0.45909416139015 126.904 > 61 63 I 0.37290618102908 0.80075143136644 0.95909416139015 126.904 > 61 64 I 0.87290618102908 0.80075143136644 0.95909416139015 126.904 > 61 65 I 0.37742665443084 0.36970566011208 0.21838303162785 126.904 > 65 66 I 0.87742665443084 0.36970566011208 0.21838303162785 126.904 > 65 67 I 0.37742665443084 0.36970566011208 0.71838303162785 126.904 > 65 68 I 0.87742665443084 0.36970566011208 0.71838303162785 126.904 > 65 69 I 0.37742665443084 0.63029433988793 0.46838303162785 126.904 > 69 70 I 0.87742665443084 0.63029433988793 0.46838303162785 126.904 > 69 71 I 0.37742665443084 0.63029433988793 0.96838303162785 126.904 > 69 72 I 0.87742665443084 0.63029433988793 0.96838303162785 126.904 > 69 73 I 0.37257334556916 0.86970566011207 0.21838303162785 126.904 > 73 74 I 0.87257334556916 0.86970566011207 0.21838303162785 126.904 > 73 75 I 0.37257334556916 0.86970566011207 0.71838303162785 126.904 > 73 76 I 0.87257334556916 0.86970566011207 0.71838303162785 126.904 > 73 77 I 0.37257334556916 0.13029433988792 0.46838303162785 126.904 > 77 78 I 0.87257334556916 0.13029433988792 0.46838303162785 126.904 > 77 79 I 0.37257334556916 0.13029433988792 0.96838303162785 126.904 > 77 80 I 0.87257334556916 0.13029433988792 0.96838303162785 126.904 > 77 81 I 0.37709381897092 0.30075143136644 0.45909416139015 126.904 > 81 82 I 0.87709381897092 0.30075143136644 0.45909416139015 126.904 > 81 83 I 0.37709381897092 0.30075143136644 0.95909416139015 126.904 > 81 84 I 0.87709381897092 0.30075143136644 0.95909416139015 126.904 > 81 85 I 0.37709381897092 0.69924856863356 0.20909416139015 126.904 > 85 86 I 0.87709381897092 0.69924856863356 0.20909416139015 126.904 > 85 87 I 0.37709381897092 0.69924856863356 0.70909416139015 126.904 > 85 88 I 0.87709381897092 0.69924856863356 0.70909416139015 126.904 > 85 89 I 0.37749485372109 0.46221446556939 0.45917803644434 126.904 > 89 90 I 0.87749485372109 0.46221446556939 0.45917803644434 126.904 > 89 91 I 0.37749485372109 0.46221446556939 0.95917803644434 126.904 > 89 92 I 0.87749485372109 0.46221446556939 0.95917803644434 126.904 > 89 93 I 0.37749485372109 0.53778553443061 0.20917803644434 126.904 > 93 94 I 0.87749485372109 0.53778553443061 0.20917803644434 126.904 > 93 95 I 0.37749485372109 0.53778553443061 0.70917803644434 126.904 > 93 96 I 0.87749485372109 0.53778553443061 0.70917803644434 126.904 > 93 97 I 0.12250514627891 0.46221446556939 0.29082196355566 126.904 > 97 98 I 0.62250514627891 0.46221446556939 0.29082196355566 126.904 > 97 99 I 0.12250514627891 0.46221446556939 0.79082196355566 126.904 > 97 100 I 0.62250514627891 0.46221446556939 0.79082196355566 126.904 > 97 101 I 0.12250514627891 0.53778553443061 0.04082196355566 126.904 > 101 102 I 0.62250514627891 0.53778553443061 0.04082196355566 126.904 > 101 103 I 0.12250514627891 0.53778553443061 0.54082196355566 126.904 > 101 104 I 0.62250514627891 0.53778553443061 0.54082196355566 126.904 > 101 105 I 0.12290618102908 0.30075143136644 0.29090583860985 126.904 > 105 106 I 0.62290618102908 0.30075143136644 0.29090583860985 126.904 > 105 107 I 0.12290618102908 0.30075143136644 0.79090583860985 126.904 > 105 108 I 0.62290618102908 0.30075143136644 0.79090583860985 126.904 > 105 109 I 0.12290618102908 0.69924856863356 0.04090583860985 126.904 > 109 110 I 0.62290618102908 0.69924856863356 0.04090583860985 126.904 > 109 111 I 0.12290618102908 0.69924856863356 0.54090583860985 126.904 > 109 112 I 0.62290618102908 0.69924856863356 0.54090583860985 126.904 > 109 113 I 0.12742665443084 0.13029433988792 0.28161696837215 126.904 > 113 114 I 0.62742665443084 0.13029433988792 0.28161696837215 126.904 > 113 115 I 0.12742665443084 0.13029433988792 0.78161696837215 126.904 > 113 116 I 0.62742665443084 0.13029433988792 0.78161696837215 126.904 > 113 117 I 0.12742665443084 0.86970566011207 0.03161696837215 126.904 > 117 118 I 0.62742665443084 0.86970566011207 0.03161696837215 126.904 > 117 119 I 0.12742665443084 0.86970566011207 0.53161696837215 126.904 > 117 120 I 0.62742665443084 0.86970566011207 0.53161696837215 126.904 > 117 121 I 0.12257334556916 0.36970566011208 0.03161696837215 126.904 > 121 122 I 0.62257334556916 0.36970566011208 0.03161696837215 126.904 > 121 123 I 0.12257334556916 0.36970566011208 0.53161696837215 126.904 > 121 124 I 0.62257334556916 0.36970566011208 0.53161696837215 126.904 > 121 125 I 0.12257334556916 0.63029433988793 0.28161696837215 126.904 > 125 126 I 0.62257334556916 0.63029433988793 0.28161696837215 126.904 > 125 127 I 0.12257334556916 0.63029433988793 0.78161696837215 126.904 > 125 128 I 0.62257334556916 0.63029433988793 0.78161696837215 126.904 > 125 129 I 0.12709381897092 0.80075143136644 0.29090583860985 126.904 > 129 130 I 0.62709381897092 0.80075143136644 0.29090583860985 126.904 > 129 131 I 0.12709381897092 0.80075143136644 0.79090583860985 126.904 > 129 132 I 0.62709381897092 0.80075143136644 0.79090583860985 126.904 > 129 133 I 0.12709381897092 0.19924856863356 0.04090583860985 126.904 > 133 134 I 0.62709381897092 0.19924856863356 0.04090583860985 126.904 > 133 135 I 0.12709381897092 0.19924856863356 0.54090583860985 126.904 > 133 136 I 0.62709381897092 0.19924856863356 0.54090583860985 126.904 > 133 137 I 0.12749485372109 0.03778553443061 0.04082196355566 126.904 > 137 138 I 0.62749485372109 0.03778553443061 0.04082196355566 126.904 > 137 139 I 0.12749485372109 0.03778553443061 0.54082196355566 126.904 > 137 140 I 0.62749485372109 0.03778553443061 0.54082196355566 126.904 > 137 141 I 0.12749485372109 0.96221446556939 0.29082196355566 126.904 > 141 142 I 0.62749485372109 0.96221446556939 0.29082196355566 126.904 > 141 143 I 0.12749485372109 0.96221446556939 0.79082196355566 126.904 > 141 144 I 0.62749485372109 0.96221446556939 0.79082196355566 126.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7127997 0.0000000 0.0000000 0.0000000 3.7297856 0.0000000 0.0000000 0.0000000 3.7635359 -------------------------- Born effective charges -------------------------- 1 Sr 2.3913478 0.0000000 -0.1454882 0.0000000 2.4587107 0.0000000 -0.0347731 0.0000000 2.5792345 2 Sr 2.2596633 0.0000000 -0.1365948 0.0000000 2.5338560 0.0000000 -0.0315064 0.0000000 2.5723328 3 Sr 2.2596633 0.0000000 -0.1365948 0.0000000 2.5338560 0.0000000 -0.0315064 0.0000000 2.5723328 4 Sr 2.3913478 0.0000000 -0.1454882 0.0000000 2.4587107 0.0000000 -0.0347731 0.0000000 2.5792345 5 Sr 2.2596633 0.0000000 0.1365948 0.0000000 2.5338560 0.0000000 0.0315064 0.0000000 2.5723328 6 Sr 2.3913478 0.0000000 0.1454882 0.0000000 2.4587107 0.0000000 0.0347731 0.0000000 2.5792345 7 Sr 2.2596633 0.0000000 0.1365948 0.0000000 2.5338560 0.0000000 0.0315064 0.0000000 2.5723328 8 Sr 2.3913478 0.0000000 0.1454882 0.0000000 2.4587107 0.0000000 0.0347731 0.0000000 2.5792345 9 Ca 2.3655900 0.0000000 -0.1595091 0.0000000 2.4374348 0.0000000 -0.0342552 0.0000000 2.4957310 10 Ca 2.3655900 0.0000000 -0.1595091 0.0000000 2.4374348 0.0000000 -0.0342552 0.0000000 2.4957310 11 Ca 2.3655900 0.0000000 0.1595091 0.0000000 2.4374348 0.0000000 0.0342552 0.0000000 2.4957310 12 Ca 2.3655900 0.0000000 0.1595091 0.0000000 2.4374348 0.0000000 0.0342552 0.0000000 2.4957310 13 I -1.1914395 0.5647883 -0.3785953 0.5672031 -1.2506205 0.0138531 -0.3570990 -0.0112951 -1.2515789 14 I -1.1914395 -0.5647883 -0.3785953 -0.5672031 -1.2506205 -0.0138531 -0.3570990 0.0112951 -1.2515789 15 I -1.1533141 -0.5269626 0.3138394 -0.5388228 -1.2609948 -0.0518269 0.2958384 -0.0747266 -1.2570893 16 I -1.1533141 0.5269626 0.3138394 0.5388228 -1.2609948 0.0518269 0.2958384 0.0747266 -1.2570893 17 I -1.1635469 0.4880862 -0.3850978 0.4991027 -1.2033855 -0.0286568 -0.3689789 -0.0486933 -1.3149810 18 I -1.1635469 -0.4880862 -0.3850978 -0.4991027 -1.2033855 0.0286568 -0.3689789 0.0486933 -1.3149810 19 I -1.1635469 -0.4880862 0.3850978 -0.4991027 -1.2033855 -0.0286568 0.3689789 -0.0486933 -1.3149810 20 I -1.1635469 0.4880862 0.3850978 0.4991027 -1.2033855 0.0286568 0.3689789 0.0486933 -1.3149810 21 I -1.1533141 -0.5269626 -0.3138394 -0.5388228 -1.2609948 0.0518269 -0.2958384 0.0747266 -1.2570893 22 I -1.1533141 0.5269626 -0.3138394 0.5388228 -1.2609948 -0.0518269 -0.2958384 -0.0747266 -1.2570893 23 I -1.1914395 0.5647883 0.3785953 0.5672031 -1.2506205 -0.0138531 0.3570990 0.0112951 -1.2515789 24 I -1.1914395 -0.5647883 0.3785953 -0.5672031 -1.2506205 0.0138531 0.3570990 -0.0112951 -1.2515789 25 I -1.1914395 -0.5647883 0.3785953 -0.5672031 -1.2506205 0.0138531 0.3570990 -0.0112951 -1.2515789 26 I -1.1914395 0.5647883 0.3785953 0.5672031 -1.2506205 -0.0138531 0.3570990 0.0112951 -1.2515789 27 I -1.1533141 0.5269626 -0.3138394 0.5388228 -1.2609948 -0.0518269 -0.2958384 -0.0747266 -1.2570893 28 I -1.1533141 -0.5269626 -0.3138394 -0.5388228 -1.2609948 0.0518269 -0.2958384 0.0747266 -1.2570893 29 I -1.1635469 -0.4880862 0.3850978 -0.4991027 -1.2033855 -0.0286568 0.3689789 -0.0486933 -1.3149810 30 I -1.1635469 0.4880862 0.3850978 0.4991027 -1.2033855 0.0286568 0.3689789 0.0486933 -1.3149810 31 I -1.1635469 -0.4880862 -0.3850978 -0.4991027 -1.2033855 0.0286568 -0.3689789 0.0486933 -1.3149810 32 I -1.1635469 0.4880862 -0.3850978 0.4991027 -1.2033855 -0.0286568 -0.3689789 -0.0486933 -1.3149810 33 I -1.1533141 -0.5269626 0.3138394 -0.5388228 -1.2609948 -0.0518269 0.2958384 -0.0747266 -1.2570893 34 I -1.1533141 0.5269626 0.3138394 0.5388228 -1.2609948 0.0518269 0.2958384 0.0747266 -1.2570893 35 I -1.1914395 -0.5647883 -0.3785953 -0.5672031 -1.2506205 -0.0138531 -0.3570990 0.0112951 -1.2515789 36 I -1.1914395 0.5647883 -0.3785953 0.5672031 -1.2506205 0.0138531 -0.3570990 -0.0112951 -1.2515789 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xyx) 0.00000001 (xyx) 0.00000001 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:02:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:02:23]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.247496009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 26.912187400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.032659699999998 Atomic positions (fractional): 1 Sr 0.00000000000000 0.04823771352698 0.75000000000000 87.620 2 Sr 0.00000000000000 0.28504128300472 0.25000000000000 87.620 3 Sr 0.00000000000000 0.71495871699528 0.75000000000000 87.620 4 Sr 0.00000000000000 0.95176228647302 0.25000000000000 87.620 5 Sr 0.50000000000000 0.21495871699528 0.75000000000000 87.620 6 Sr 0.50000000000000 0.54823771352698 0.75000000000000 87.620 7 Sr 0.50000000000000 0.78504128300472 0.25000000000000 87.620 8 Sr 0.50000000000000 0.45176228647302 0.25000000000000 87.620 9 Ca 0.00000000000000 0.38147647803747 0.75000000000000 40.078 10 Ca 0.00000000000000 0.61852352196253 0.25000000000000 40.078 11 Ca 0.50000000000000 0.88147647803747 0.75000000000000 40.078 12 Ca 0.50000000000000 0.11852352196253 0.25000000000000 40.078 13 I 0.74501029255783 0.03778553443061 0.41835607288868 126.904 14 I 0.74501029255783 0.96221446556939 0.91835607288868 126.904 15 I 0.74581236205817 0.19924856863356 0.41818832278031 126.904 16 I 0.74581236205817 0.80075143136644 0.91818832278031 126.904 17 I 0.75485330886169 0.36970566011208 0.43676606325570 126.904 18 I 0.75485330886169 0.63029433988793 0.93676606325570 126.904 19 I 0.74514669113831 0.86970566011207 0.43676606325570 126.904 20 I 0.74514669113831 0.13029433988792 0.93676606325570 126.904 21 I 0.75418763794183 0.30075143136644 0.91818832278031 126.904 22 I 0.75418763794183 0.69924856863356 0.41818832278031 126.904 23 I 0.75498970744217 0.46221446556939 0.91835607288868 126.904 24 I 0.75498970744217 0.53778553443061 0.41835607288868 126.904 25 I 0.24501029255783 0.46221446556939 0.58164392711132 126.904 26 I 0.24501029255783 0.53778553443061 0.08164392711132 126.904 27 I 0.24581236205817 0.30075143136644 0.58181167721969 126.904 28 I 0.24581236205817 0.69924856863356 0.08181167721969 126.904 29 I 0.25485330886169 0.13029433988792 0.56323393674430 126.904 30 I 0.25485330886169 0.86970566011207 0.06323393674430 126.904 31 I 0.24514669113831 0.36970566011208 0.06323393674430 126.904 32 I 0.24514669113831 0.63029433988793 0.56323393674430 126.904 33 I 0.25418763794184 0.80075143136644 0.58181167721969 126.904 34 I 0.25418763794184 0.19924856863356 0.08181167721969 126.904 35 I 0.25498970744217 0.03778553443061 0.08164392711132 126.904 36 I 0.25498970744217 0.96221446556939 0.58164392711132 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.494992019999998 0.000000000000000 0.000000000000000 b 0.000000000000000 26.912187400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.065319399999996 Atomic positions (fractional): 1 Sr 0.00000000000000 0.04823771352698 0.37500000000000 87.620 > 1 2 Sr 0.50000000000000 0.04823771352698 0.37500000000000 87.620 > 1 3 Sr 0.00000000000000 0.04823771352698 0.87500000000000 87.620 > 1 4 Sr 0.50000000000000 0.04823771352698 0.87500000000000 87.620 > 1 5 Sr 0.00000000000000 0.28504128300472 0.12500000000000 87.620 > 5 6 Sr 0.50000000000000 0.28504128300472 0.12500000000000 87.620 > 5 7 Sr 0.00000000000000 0.28504128300472 0.62500000000000 87.620 > 5 8 Sr 0.50000000000000 0.28504128300472 0.62500000000000 87.620 > 5 9 Sr 0.00000000000000 0.71495871699528 0.37500000000000 87.620 > 9 10 Sr 0.50000000000000 0.71495871699528 0.37500000000000 87.620 > 9 11 Sr 0.00000000000000 0.71495871699528 0.87500000000000 87.620 > 9 12 Sr 0.50000000000000 0.71495871699528 0.87500000000000 87.620 > 9 13 Sr 0.00000000000000 0.95176228647302 0.12500000000000 87.620 > 13 14 Sr 0.50000000000000 0.95176228647302 0.12500000000000 87.620 > 13 15 Sr 0.00000000000000 0.95176228647302 0.62500000000000 87.620 > 13 16 Sr 0.50000000000000 0.95176228647302 0.62500000000000 87.620 > 13 17 Sr 0.25000000000000 0.21495871699528 0.37500000000000 87.620 > 17 18 Sr 0.75000000000000 0.21495871699528 0.37500000000000 87.620 > 17 19 Sr 0.25000000000000 0.21495871699528 0.87500000000000 87.620 > 17 20 Sr 0.75000000000000 0.21495871699528 0.87500000000000 87.620 > 17 21 Sr 0.25000000000000 0.54823771352698 0.37500000000000 87.620 > 21 22 Sr 0.75000000000000 0.54823771352698 0.37500000000000 87.620 > 21 23 Sr 0.25000000000000 0.54823771352698 0.87500000000000 87.620 > 21 24 Sr 0.75000000000000 0.54823771352698 0.87500000000000 87.620 > 21 25 Sr 0.25000000000000 0.78504128300472 0.12500000000000 87.620 > 25 26 Sr 0.75000000000000 0.78504128300472 0.12500000000000 87.620 > 25 27 Sr 0.25000000000000 0.78504128300472 0.62500000000000 87.620 > 25 28 Sr 0.75000000000000 0.78504128300472 0.62500000000000 87.620 > 25 29 Sr 0.25000000000000 0.45176228647302 0.12500000000000 87.620 > 29 30 Sr 0.75000000000000 0.45176228647302 0.12500000000000 87.620 > 29 31 Sr 0.25000000000000 0.45176228647302 0.62500000000000 87.620 > 29 32 Sr 0.75000000000000 0.45176228647302 0.62500000000000 87.620 > 29 33 Ca 0.00000000000000 0.38147647803747 0.37500000000000 40.078 > 33 34 Ca 0.50000000000000 0.38147647803747 0.37500000000000 40.078 > 33 35 Ca 0.00000000000000 0.38147647803747 0.87500000000000 40.078 > 33 36 Ca 0.50000000000000 0.38147647803747 0.87500000000000 40.078 > 33 37 Ca 0.00000000000000 0.61852352196253 0.12500000000000 40.078 > 37 38 Ca 0.50000000000000 0.61852352196253 0.12500000000000 40.078 > 37 39 Ca 0.00000000000000 0.61852352196253 0.62500000000000 40.078 > 37 40 Ca 0.50000000000000 0.61852352196253 0.62500000000000 40.078 > 37 41 Ca 0.25000000000000 0.88147647803747 0.37500000000000 40.078 > 41 42 Ca 0.75000000000000 0.88147647803747 0.37500000000000 40.078 > 41 43 Ca 0.25000000000000 0.88147647803747 0.87500000000000 40.078 > 41 44 Ca 0.75000000000000 0.88147647803747 0.87500000000000 40.078 > 41 45 Ca 0.25000000000000 0.11852352196253 0.12500000000000 40.078 > 45 46 Ca 0.75000000000000 0.11852352196253 0.12500000000000 40.078 > 45 47 Ca 0.25000000000000 0.11852352196253 0.62500000000000 40.078 > 45 48 Ca 0.75000000000000 0.11852352196253 0.62500000000000 40.078 > 45 49 I 0.37250514627891 0.03778553443061 0.20917803644434 126.904 > 49 50 I 0.87250514627891 0.03778553443061 0.20917803644434 126.904 > 49 51 I 0.37250514627891 0.03778553443061 0.70917803644434 126.904 > 49 52 I 0.87250514627891 0.03778553443061 0.70917803644434 126.904 > 49 53 I 0.37250514627891 0.96221446556939 0.45917803644434 126.904 > 53 54 I 0.87250514627891 0.96221446556939 0.45917803644434 126.904 > 53 55 I 0.37250514627891 0.96221446556939 0.95917803644434 126.904 > 53 56 I 0.87250514627891 0.96221446556939 0.95917803644434 126.904 > 53 57 I 0.37290618102908 0.19924856863356 0.20909416139015 126.904 > 57 58 I 0.87290618102908 0.19924856863356 0.20909416139015 126.904 > 57 59 I 0.37290618102908 0.19924856863356 0.70909416139015 126.904 > 57 60 I 0.87290618102908 0.19924856863356 0.70909416139015 126.904 > 57 61 I 0.37290618102908 0.80075143136644 0.45909416139015 126.904 > 61 62 I 0.87290618102908 0.80075143136644 0.45909416139015 126.904 > 61 63 I 0.37290618102908 0.80075143136644 0.95909416139015 126.904 > 61 64 I 0.87290618102908 0.80075143136644 0.95909416139015 126.904 > 61 65 I 0.37742665443084 0.36970566011208 0.21838303162785 126.904 > 65 66 I 0.87742665443084 0.36970566011208 0.21838303162785 126.904 > 65 67 I 0.37742665443084 0.36970566011208 0.71838303162785 126.904 > 65 68 I 0.87742665443084 0.36970566011208 0.71838303162785 126.904 > 65 69 I 0.37742665443084 0.63029433988793 0.46838303162785 126.904 > 69 70 I 0.87742665443084 0.63029433988793 0.46838303162785 126.904 > 69 71 I 0.37742665443084 0.63029433988793 0.96838303162785 126.904 > 69 72 I 0.87742665443084 0.63029433988793 0.96838303162785 126.904 > 69 73 I 0.37257334556916 0.86970566011207 0.21838303162785 126.904 > 73 74 I 0.87257334556916 0.86970566011207 0.21838303162785 126.904 > 73 75 I 0.37257334556916 0.86970566011207 0.71838303162785 126.904 > 73 76 I 0.87257334556916 0.86970566011207 0.71838303162785 126.904 > 73 77 I 0.37257334556916 0.13029433988792 0.46838303162785 126.904 > 77 78 I 0.87257334556916 0.13029433988792 0.46838303162785 126.904 > 77 79 I 0.37257334556916 0.13029433988792 0.96838303162785 126.904 > 77 80 I 0.87257334556916 0.13029433988792 0.96838303162785 126.904 > 77 81 I 0.37709381897092 0.30075143136644 0.45909416139015 126.904 > 81 82 I 0.87709381897092 0.30075143136644 0.45909416139015 126.904 > 81 83 I 0.37709381897092 0.30075143136644 0.95909416139015 126.904 > 81 84 I 0.87709381897092 0.30075143136644 0.95909416139015 126.904 > 81 85 I 0.37709381897092 0.69924856863356 0.20909416139015 126.904 > 85 86 I 0.87709381897092 0.69924856863356 0.20909416139015 126.904 > 85 87 I 0.37709381897092 0.69924856863356 0.70909416139015 126.904 > 85 88 I 0.87709381897092 0.69924856863356 0.70909416139015 126.904 > 85 89 I 0.37749485372109 0.46221446556939 0.45917803644434 126.904 > 89 90 I 0.87749485372109 0.46221446556939 0.45917803644434 126.904 > 89 91 I 0.37749485372109 0.46221446556939 0.95917803644434 126.904 > 89 92 I 0.87749485372109 0.46221446556939 0.95917803644434 126.904 > 89 93 I 0.37749485372109 0.53778553443061 0.20917803644434 126.904 > 93 94 I 0.87749485372109 0.53778553443061 0.20917803644434 126.904 > 93 95 I 0.37749485372109 0.53778553443061 0.70917803644434 126.904 > 93 96 I 0.87749485372109 0.53778553443061 0.70917803644434 126.904 > 93 97 I 0.12250514627891 0.46221446556939 0.29082196355566 126.904 > 97 98 I 0.62250514627891 0.46221446556939 0.29082196355566 126.904 > 97 99 I 0.12250514627891 0.46221446556939 0.79082196355566 126.904 > 97 100 I 0.62250514627891 0.46221446556939 0.79082196355566 126.904 > 97 101 I 0.12250514627891 0.53778553443061 0.04082196355566 126.904 > 101 102 I 0.62250514627891 0.53778553443061 0.04082196355566 126.904 > 101 103 I 0.12250514627891 0.53778553443061 0.54082196355566 126.904 > 101 104 I 0.62250514627891 0.53778553443061 0.54082196355566 126.904 > 101 105 I 0.12290618102908 0.30075143136644 0.29090583860985 126.904 > 105 106 I 0.62290618102908 0.30075143136644 0.29090583860985 126.904 > 105 107 I 0.12290618102908 0.30075143136644 0.79090583860985 126.904 > 105 108 I 0.62290618102908 0.30075143136644 0.79090583860985 126.904 > 105 109 I 0.12290618102908 0.69924856863356 0.04090583860985 126.904 > 109 110 I 0.62290618102908 0.69924856863356 0.04090583860985 126.904 > 109 111 I 0.12290618102908 0.69924856863356 0.54090583860985 126.904 > 109 112 I 0.62290618102908 0.69924856863356 0.54090583860985 126.904 > 109 113 I 0.12742665443084 0.13029433988792 0.28161696837215 126.904 > 113 114 I 0.62742665443084 0.13029433988792 0.28161696837215 126.904 > 113 115 I 0.12742665443084 0.13029433988792 0.78161696837215 126.904 > 113 116 I 0.62742665443084 0.13029433988792 0.78161696837215 126.904 > 113 117 I 0.12742665443084 0.86970566011207 0.03161696837215 126.904 > 117 118 I 0.62742665443084 0.86970566011207 0.03161696837215 126.904 > 117 119 I 0.12742665443084 0.86970566011207 0.53161696837215 126.904 > 117 120 I 0.62742665443084 0.86970566011207 0.53161696837215 126.904 > 117 121 I 0.12257334556916 0.36970566011208 0.03161696837215 126.904 > 121 122 I 0.62257334556916 0.36970566011208 0.03161696837215 126.904 > 121 123 I 0.12257334556916 0.36970566011208 0.53161696837215 126.904 > 121 124 I 0.62257334556916 0.36970566011208 0.53161696837215 126.904 > 121 125 I 0.12257334556916 0.63029433988793 0.28161696837215 126.904 > 125 126 I 0.62257334556916 0.63029433988793 0.28161696837215 126.904 > 125 127 I 0.12257334556916 0.63029433988793 0.78161696837215 126.904 > 125 128 I 0.62257334556916 0.63029433988793 0.78161696837215 126.904 > 125 129 I 0.12709381897092 0.80075143136644 0.29090583860985 126.904 > 129 130 I 0.62709381897092 0.80075143136644 0.29090583860985 126.904 > 129 131 I 0.12709381897092 0.80075143136644 0.79090583860985 126.904 > 129 132 I 0.62709381897092 0.80075143136644 0.79090583860985 126.904 > 129 133 I 0.12709381897092 0.19924856863356 0.04090583860985 126.904 > 133 134 I 0.62709381897092 0.19924856863356 0.04090583860985 126.904 > 133 135 I 0.12709381897092 0.19924856863356 0.54090583860985 126.904 > 133 136 I 0.62709381897092 0.19924856863356 0.54090583860985 126.904 > 133 137 I 0.12749485372109 0.03778553443061 0.04082196355566 126.904 > 137 138 I 0.62749485372109 0.03778553443061 0.04082196355566 126.904 > 137 139 I 0.12749485372109 0.03778553443061 0.54082196355566 126.904 > 137 140 I 0.62749485372109 0.03778553443061 0.54082196355566 126.904 > 137 141 I 0.12749485372109 0.96221446556939 0.29082196355566 126.904 > 141 142 I 0.62749485372109 0.96221446556939 0.29082196355566 126.904 > 141 143 I 0.12749485372109 0.96221446556939 0.79082196355566 126.904 > 141 144 I 0.62749485372109 0.96221446556939 0.79082196355566 126.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7127997 0.0000000 0.0000000 0.0000000 3.7297856 0.0000000 0.0000000 0.0000000 3.7635359 -------------------------- Born effective charges -------------------------- 1 Sr 2.3913478 0.0000000 -0.1454882 0.0000000 2.4587107 0.0000000 -0.0347731 0.0000000 2.5792345 2 Sr 2.2596633 0.0000000 -0.1365948 0.0000000 2.5338560 0.0000000 -0.0315064 0.0000000 2.5723328 3 Sr 2.2596633 0.0000000 -0.1365948 0.0000000 2.5338560 0.0000000 -0.0315064 0.0000000 2.5723328 4 Sr 2.3913478 0.0000000 -0.1454882 0.0000000 2.4587107 0.0000000 -0.0347731 0.0000000 2.5792345 5 Sr 2.2596633 0.0000000 0.1365948 0.0000000 2.5338560 0.0000000 0.0315064 0.0000000 2.5723328 6 Sr 2.3913478 0.0000000 0.1454882 0.0000000 2.4587107 0.0000000 0.0347731 0.0000000 2.5792345 7 Sr 2.2596633 0.0000000 0.1365948 0.0000000 2.5338560 0.0000000 0.0315064 0.0000000 2.5723328 8 Sr 2.3913478 0.0000000 0.1454882 0.0000000 2.4587107 0.0000000 0.0347731 0.0000000 2.5792345 9 Ca 2.3655900 0.0000000 -0.1595091 0.0000000 2.4374348 0.0000000 -0.0342552 0.0000000 2.4957310 10 Ca 2.3655900 0.0000000 -0.1595091 0.0000000 2.4374348 0.0000000 -0.0342552 0.0000000 2.4957310 11 Ca 2.3655900 0.0000000 0.1595091 0.0000000 2.4374348 0.0000000 0.0342552 0.0000000 2.4957310 12 Ca 2.3655900 0.0000000 0.1595091 0.0000000 2.4374348 0.0000000 0.0342552 0.0000000 2.4957310 13 I -1.1914395 0.5647883 -0.3785953 0.5672031 -1.2506205 0.0138531 -0.3570990 -0.0112951 -1.2515789 14 I -1.1914395 -0.5647883 -0.3785953 -0.5672031 -1.2506205 -0.0138531 -0.3570990 0.0112951 -1.2515789 15 I -1.1533141 -0.5269626 0.3138394 -0.5388228 -1.2609948 -0.0518269 0.2958384 -0.0747266 -1.2570893 16 I -1.1533141 0.5269626 0.3138394 0.5388228 -1.2609948 0.0518269 0.2958384 0.0747266 -1.2570893 17 I -1.1635469 0.4880862 -0.3850978 0.4991027 -1.2033855 -0.0286568 -0.3689789 -0.0486933 -1.3149810 18 I -1.1635469 -0.4880862 -0.3850978 -0.4991027 -1.2033855 0.0286568 -0.3689789 0.0486933 -1.3149810 19 I -1.1635469 -0.4880862 0.3850978 -0.4991027 -1.2033855 -0.0286568 0.3689789 -0.0486933 -1.3149810 20 I -1.1635469 0.4880862 0.3850978 0.4991027 -1.2033855 0.0286568 0.3689789 0.0486933 -1.3149810 21 I -1.1533141 -0.5269626 -0.3138394 -0.5388228 -1.2609948 0.0518269 -0.2958384 0.0747266 -1.2570893 22 I -1.1533141 0.5269626 -0.3138394 0.5388228 -1.2609948 -0.0518269 -0.2958384 -0.0747266 -1.2570893 23 I -1.1914395 0.5647883 0.3785953 0.5672031 -1.2506205 -0.0138531 0.3570990 0.0112951 -1.2515789 24 I -1.1914395 -0.5647883 0.3785953 -0.5672031 -1.2506205 0.0138531 0.3570990 -0.0112951 -1.2515789 25 I -1.1914395 -0.5647883 0.3785953 -0.5672031 -1.2506205 0.0138531 0.3570990 -0.0112951 -1.2515789 26 I -1.1914395 0.5647883 0.3785953 0.5672031 -1.2506205 -0.0138531 0.3570990 0.0112951 -1.2515789 27 I -1.1533141 0.5269626 -0.3138394 0.5388228 -1.2609948 -0.0518269 -0.2958384 -0.0747266 -1.2570893 28 I -1.1533141 -0.5269626 -0.3138394 -0.5388228 -1.2609948 0.0518269 -0.2958384 0.0747266 -1.2570893 29 I -1.1635469 -0.4880862 0.3850978 -0.4991027 -1.2033855 -0.0286568 0.3689789 -0.0486933 -1.3149810 30 I -1.1635469 0.4880862 0.3850978 0.4991027 -1.2033855 0.0286568 0.3689789 0.0486933 -1.3149810 31 I -1.1635469 -0.4880862 -0.3850978 -0.4991027 -1.2033855 0.0286568 -0.3689789 0.0486933 -1.3149810 32 I -1.1635469 0.4880862 -0.3850978 0.4991027 -1.2033855 -0.0286568 -0.3689789 -0.0486933 -1.3149810 33 I -1.1533141 -0.5269626 0.3138394 -0.5388228 -1.2609948 -0.0518269 0.2958384 -0.0747266 -1.2570893 34 I -1.1533141 0.5269626 0.3138394 0.5388228 -1.2609948 0.0518269 0.2958384 0.0747266 -1.2570893 35 I -1.1914395 -0.5647883 -0.3785953 -0.5672031 -1.2506205 -0.0138531 -0.3570990 0.0112951 -1.2515789 36 I -1.1914395 0.5647883 -0.3785953 0.5672031 -1.2506205 0.0138531 -0.3570990 -0.0112951 -1.2515789 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xyx) 0.00000001 (xyx) 0.00000001 (xxy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 2 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.36, Number of G-points: 299, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.347 ( 0.000 0.000 0.000) 0.000 0.364 ( 0.000 0.000 0.000) 0.000 0.415 ( 0.000 0.000 0.000) 0.000 0.487 ( 0.000 0.000 0.000) 0.000 0.515 ( 0.000 0.000 0.000) 0.000 0.543 ( 0.000 0.000 0.000) 0.000 0.543 ( 0.000 0.000 0.000) 0.000 0.552 ( 0.000 0.000 0.000) 0.000 0.767 ( 0.000 0.000 0.000) 0.000 0.771 ( 0.000 0.000 0.000) 0.000 0.839 ( 0.000 0.000 0.000) 0.000 0.841 ( 0.000 0.000 0.000) 0.000 0.859 ( 0.000 0.000 0.000) 0.000 0.867 ( 0.000 0.000 0.000) 0.000 0.927 ( 0.000 0.000 0.000) 0.000 0.937 ( 0.000 0.000 0.000) 0.000 0.943 ( 0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 0.954 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.003 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.021 ( 0.000 0.000 0.000) 0.000 1.036 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.168 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.280 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.157 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.555 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.643 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.777 ( 0.000 0.000 0.000) 0.000 3.863 ( 0.000 0.000 0.000) 0.000 3.870 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.831 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 4.976 ( 0.000 0.000 0.000) 0.000 5.164 ( 0.000 0.000 0.000) 0.000 5.186 ( 0.000 0.000 0.000) 0.000 5.193 ( 0.000 0.000 0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.376 ( 0.000 0.000 0.000) 0.000 5.426 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( 11.338 0.000 0.000) 11.338 0.254 ( 12.282 0.000 0.000) 12.282 0.415 ( 6.447 0.000 0.000) 6.447 0.421 ( 5.212 0.000 0.000) 5.212 0.448 ( 20.689 0.000 0.000) 20.689 0.451 ( -1.329 0.000 0.000) 1.329 0.455 ( 3.615 0.000 0.000) 3.615 0.543 ( 3.241 0.000 0.000) 3.241 0.580 ( 2.783 0.000 0.000) 2.783 0.585 ( 3.850 0.000 0.000) 3.850 0.618 ( 5.915 0.000 0.000) 5.915 0.763 ( -5.891 0.000 0.000) 5.891 0.798 ( -3.956 0.000 0.000) 3.956 0.804 ( 0.684 0.000 0.000) 0.684 0.805 ( -5.526 0.000 0.000) 5.526 0.833 ( -3.379 0.000 0.000) 3.379 0.834 ( -0.845 0.000 0.000) 0.845 0.869 ( 3.664 0.000 0.000) 3.664 0.882 ( -4.764 0.000 0.000) 4.764 0.921 ( -0.561 0.000 0.000) 0.561 0.921 ( -0.361 0.000 0.000) 0.361 0.966 ( -0.921 0.000 0.000) 0.921 0.988 ( -0.281 0.000 0.000) 0.281 0.993 ( 2.035 0.000 0.000) 2.035 1.033 ( -1.901 0.000 0.000) 1.901 1.043 ( 0.477 0.000 0.000) 0.477 1.050 ( -0.461 0.000 0.000) 0.461 1.069 ( 1.201 0.000 0.000) 1.201 1.077 ( 4.733 0.000 0.000) 4.733 1.153 ( 7.007 0.000 0.000) 7.007 1.155 ( 0.321 0.000 0.000) 0.321 1.156 ( -0.077 0.000 0.000) 0.077 1.174 ( 1.692 0.000 0.000) 1.692 1.184 ( -1.481 0.000 0.000) 1.481 1.184 ( 3.325 0.000 0.000) 3.325 1.193 ( 3.815 0.000 0.000) 3.815 1.293 ( 1.072 0.000 0.000) 1.072 1.327 ( 3.573 0.000 0.000) 3.573 1.358 ( -7.253 0.000 0.000) 7.253 1.359 ( -6.827 0.000 0.000) 6.827 1.466 ( 0.070 0.000 0.000) 0.070 1.477 ( 10.842 0.000 0.000) 10.842 1.501 ( -2.456 0.000 0.000) 2.456 1.738 ( 4.648 0.000 0.000) 4.648 1.763 ( -6.805 0.000 0.000) 6.805 1.778 ( -8.596 0.000 0.000) 8.596 1.835 ( 10.254 0.000 0.000) 10.254 1.917 ( 5.242 0.000 0.000) 5.242 1.978 ( -3.814 0.000 0.000) 3.814 1.992 ( -4.871 0.000 0.000) 4.871 2.045 ( -2.482 0.000 0.000) 2.482 2.051 ( -0.591 0.000 0.000) 0.591 2.066 ( -2.889 0.000 0.000) 2.889 2.090 ( -2.784 0.000 0.000) 2.784 2.157 ( 0.038 0.000 0.000) 0.038 2.217 ( -3.084 0.000 0.000) 3.084 2.217 ( -0.665 0.000 0.000) 0.665 2.257 ( 2.960 0.000 0.000) 2.960 2.260 ( 4.304 0.000 0.000) 4.304 2.292 ( -0.768 0.000 0.000) 0.768 2.357 ( -0.635 0.000 0.000) 0.635 2.405 ( -1.157 0.000 0.000) 1.157 2.484 ( -1.567 0.000 0.000) 1.567 2.502 ( 1.989 0.000 0.000) 1.989 2.511 ( 2.039 0.000 0.000) 2.039 2.617 ( -1.089 0.000 0.000) 1.089 2.647 ( 0.538 0.000 0.000) 0.538 2.685 ( -0.816 0.000 0.000) 0.816 2.704 ( -0.828 0.000 0.000) 0.828 2.814 ( -2.081 0.000 0.000) 2.081 2.893 ( -1.541 0.000 0.000) 1.541 2.955 ( -8.394 0.000 0.000) 8.394 3.371 ( 1.243 0.000 0.000) 1.243 3.373 ( 1.156 0.000 0.000) 1.156 3.479 ( 1.960 0.000 0.000) 1.960 3.493 ( -0.210 0.000 0.000) 0.210 3.530 ( -0.516 0.000 0.000) 0.516 3.540 ( 2.105 0.000 0.000) 2.105 3.548 ( -0.686 0.000 0.000) 0.686 3.568 ( 0.406 0.000 0.000) 0.406 3.596 ( -0.241 0.000 0.000) 0.241 3.625 ( -1.550 0.000 0.000) 1.550 3.625 ( 0.577 0.000 0.000) 0.577 3.627 ( -0.272 0.000 0.000) 0.272 3.672 ( -0.531 0.000 0.000) 0.531 3.740 ( 0.897 0.000 0.000) 0.897 3.742 ( 1.014 0.000 0.000) 1.014 3.759 ( 0.615 0.000 0.000) 0.615 3.763 ( -1.121 0.000 0.000) 1.121 3.777 ( 0.617 0.000 0.000) 0.617 3.855 ( -1.292 0.000 0.000) 1.292 3.867 ( 0.281 0.000 0.000) 0.281 3.950 ( -3.069 0.000 0.000) 3.069 4.100 ( 2.522 0.000 0.000) 2.522 4.123 ( 1.586 0.000 0.000) 1.586 4.127 ( -8.447 0.000 0.000) 8.447 4.828 ( 0.064 0.000 0.000) 0.064 4.861 ( -2.239 0.000 0.000) 2.239 4.972 ( -0.851 0.000 0.000) 0.851 4.983 ( 2.242 0.000 0.000) 2.242 5.145 ( -1.734 0.000 0.000) 1.734 5.165 ( -0.942 0.000 0.000) 0.942 5.194 ( 0.939 0.000 0.000) 0.939 5.276 ( -1.827 0.000 0.000) 1.827 5.342 ( -7.931 0.000 0.000) 7.931 5.372 ( -0.818 0.000 0.000) 0.818 5.387 ( 1.606 0.000 0.000) 1.606 5.599 ( -1.264 0.000 0.000) 1.264 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 7.089 0.000 0.000) 7.089 0.456 ( 7.192 0.000 0.000) 7.192 0.483 ( 4.075 0.000 0.000) 4.075 0.536 ( 5.810 0.000 0.000) 5.810 0.539 ( 4.741 0.000 0.000) 4.741 0.539 ( 6.054 0.000 0.000) 6.054 0.606 ( -0.485 0.000 0.000) 0.485 0.632 ( -5.380 0.000 0.000) 5.380 0.640 ( 4.769 0.000 0.000) 4.769 0.661 ( 0.707 0.000 0.000) 0.707 0.708 ( -1.590 0.000 0.000) 1.590 0.723 ( -3.320 0.000 0.000) 3.320 0.738 ( -1.593 0.000 0.000) 1.593 0.752 ( -0.463 0.000 0.000) 0.463 0.768 ( 4.831 0.000 0.000) 4.831 0.793 ( 8.849 0.000 0.000) 8.849 0.838 ( 2.426 0.000 0.000) 2.426 0.882 ( 2.347 0.000 0.000) 2.347 0.899 ( 0.084 0.000 0.000) 0.084 0.904 ( -2.511 0.000 0.000) 2.511 0.923 ( -1.047 0.000 0.000) 1.047 0.930 ( -2.026 0.000 0.000) 2.026 0.984 ( -0.745 0.000 0.000) 0.745 1.004 ( 2.304 0.000 0.000) 2.304 1.019 ( -2.358 0.000 0.000) 2.358 1.032 ( 0.352 0.000 0.000) 0.352 1.038 ( 1.267 0.000 0.000) 1.267 1.085 ( -1.053 0.000 0.000) 1.053 1.126 ( -2.999 0.000 0.000) 2.999 1.150 ( -1.033 0.000 0.000) 1.033 1.161 ( 3.452 0.000 0.000) 3.452 1.190 ( 3.043 0.000 0.000) 3.043 1.232 ( 2.834 0.000 0.000) 2.834 1.233 ( -0.933 0.000 0.000) 0.933 1.234 ( -4.125 0.000 0.000) 4.125 1.238 ( 1.296 0.000 0.000) 1.296 1.308 ( 6.955 0.000 0.000) 6.955 1.331 ( 5.182 0.000 0.000) 5.182 1.346 ( 5.387 0.000 0.000) 5.387 1.396 ( 3.733 0.000 0.000) 3.733 1.445 ( -2.808 0.000 0.000) 2.808 1.472 ( 0.916 0.000 0.000) 0.916 1.532 ( -7.834 0.000 0.000) 7.834 1.548 ( -11.598 0.000 0.000) 11.598 1.773 ( 9.553 0.000 0.000) 9.553 1.852 ( -7.603 0.000 0.000) 7.603 1.880 ( -5.175 0.000 0.000) 5.175 1.886 ( 3.168 0.000 0.000) 3.168 1.943 ( -4.335 0.000 0.000) 4.335 1.976 ( -0.232 0.000 0.000) 0.232 2.041 ( 1.765 0.000 0.000) 1.765 2.046 ( -1.577 0.000 0.000) 1.577 2.065 ( 6.138 0.000 0.000) 6.138 2.080 ( 8.550 0.000 0.000) 8.550 2.132 ( -2.941 0.000 0.000) 2.941 2.149 ( -2.673 0.000 0.000) 2.673 2.208 ( 1.483 0.000 0.000) 1.483 2.218 ( -3.583 0.000 0.000) 3.583 2.333 ( -1.912 0.000 0.000) 1.912 2.339 ( 3.256 0.000 0.000) 3.256 2.353 ( 3.909 0.000 0.000) 3.909 2.399 ( -0.341 0.000 0.000) 0.341 2.441 ( -2.867 0.000 0.000) 2.867 2.520 ( -0.720 0.000 0.000) 0.720 2.532 ( -0.111 0.000 0.000) 0.111 2.589 ( -1.464 0.000 0.000) 1.464 2.671 ( -2.588 0.000 0.000) 2.588 2.676 ( -0.366 0.000 0.000) 0.366 2.682 ( 3.168 0.000 0.000) 3.168 2.755 ( -10.688 0.000 0.000) 10.688 2.792 ( 0.117 0.000 0.000) 0.117 2.847 ( -3.029 0.000 0.000) 3.029 3.396 ( 1.061 0.000 0.000) 1.061 3.396 ( 1.068 0.000 0.000) 1.068 3.489 ( 0.068 0.000 0.000) 0.068 3.518 ( 0.202 0.000 0.000) 0.202 3.527 ( 1.962 0.000 0.000) 1.962 3.535 ( -0.417 0.000 0.000) 0.417 3.560 ( -0.270 0.000 0.000) 0.270 3.581 ( 0.413 0.000 0.000) 0.413 3.594 ( -1.283 0.000 0.000) 1.283 3.611 ( -1.673 0.000 0.000) 1.673 3.618 ( 2.459 0.000 0.000) 2.459 3.631 ( 0.157 0.000 0.000) 0.157 3.662 ( 0.196 0.000 0.000) 0.196 3.719 ( -2.210 0.000 0.000) 2.210 3.760 ( 0.551 0.000 0.000) 0.551 3.773 ( 0.728 0.000 0.000) 0.728 3.778 ( 1.816 0.000 0.000) 1.816 3.799 ( 1.216 0.000 0.000) 1.216 3.827 ( -1.588 0.000 0.000) 1.588 3.870 ( -0.269 0.000 0.000) 0.269 3.889 ( -2.497 0.000 0.000) 2.497 3.925 ( -10.784 0.000 0.000) 10.784 4.156 ( 2.732 0.000 0.000) 2.732 4.163 ( 2.176 0.000 0.000) 2.176 4.832 ( -0.524 0.000 0.000) 0.524 4.838 ( 0.819 0.000 0.000) 0.819 4.933 ( -2.751 0.000 0.000) 2.751 5.011 ( 0.709 0.000 0.000) 0.709 5.115 ( -0.862 0.000 0.000) 0.862 5.120 ( -6.526 0.000 0.000) 6.526 5.170 ( -5.303 0.000 0.000) 5.303 5.214 ( -4.514 0.000 0.000) 4.514 5.228 ( 2.403 0.000 0.000) 2.403 5.346 ( -1.532 0.000 0.000) 1.532 5.430 ( 2.450 0.000 0.000) 2.450 5.566 ( -2.014 0.000 0.000) 2.014 ======================= Grid point 3 (4/32) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 0.780 0.000 0.000) 0.780 0.523 ( 2.929 0.000 0.000) 2.929 0.548 ( -2.726 0.000 0.000) 2.726 0.562 ( 2.649 0.000 0.000) 2.649 0.572 ( -2.418 0.000 0.000) 2.418 0.587 ( -0.882 0.000 0.000) 0.882 0.627 ( 3.350 0.000 0.000) 3.350 0.645 ( 3.533 0.000 0.000) 3.533 0.671 ( -1.105 0.000 0.000) 1.105 0.672 ( 1.911 0.000 0.000) 1.911 0.680 ( 3.379 0.000 0.000) 3.379 0.714 ( 1.087 0.000 0.000) 1.087 0.766 ( 2.199 0.000 0.000) 2.199 0.769 ( -4.454 0.000 0.000) 4.454 0.799 ( -0.499 0.000 0.000) 0.499 0.842 ( 0.419 0.000 0.000) 0.419 0.846 ( -2.837 0.000 0.000) 2.837 0.872 ( 1.736 0.000 0.000) 1.736 0.876 ( 2.813 0.000 0.000) 2.813 0.932 ( 1.421 0.000 0.000) 1.421 0.949 ( 2.034 0.000 0.000) 2.034 0.967 ( -2.187 0.000 0.000) 2.187 0.985 ( 0.837 0.000 0.000) 0.837 0.993 ( 3.256 0.000 0.000) 3.256 1.016 ( -1.473 0.000 0.000) 1.473 1.018 ( -3.445 0.000 0.000) 3.445 1.076 ( 2.907 0.000 0.000) 2.907 1.078 ( -2.142 0.000 0.000) 2.142 1.083 ( 2.412 0.000 0.000) 2.412 1.095 ( -4.228 0.000 0.000) 4.228 1.199 ( 0.486 0.000 0.000) 0.486 1.226 ( -1.752 0.000 0.000) 1.752 1.234 ( 3.468 0.000 0.000) 3.468 1.236 ( 1.901 0.000 0.000) 1.901 1.258 ( 3.257 0.000 0.000) 3.257 1.271 ( 0.150 0.000 0.000) 0.150 1.341 ( -3.424 0.000 0.000) 3.424 1.346 ( -7.021 0.000 0.000) 7.021 1.390 ( -0.025 0.000 0.000) 0.025 1.398 ( -3.152 0.000 0.000) 3.152 1.492 ( 6.423 0.000 0.000) 6.423 1.493 ( 4.661 0.000 0.000) 4.661 1.525 ( 11.377 0.000 0.000) 11.377 1.543 ( 6.369 0.000 0.000) 6.369 1.702 ( -5.847 0.000 0.000) 5.847 1.708 ( -7.631 0.000 0.000) 7.631 1.754 ( -8.952 0.000 0.000) 8.952 1.778 ( -10.988 0.000 0.000) 10.988 2.007 ( 7.419 0.000 0.000) 7.419 2.035 ( 0.370 0.000 0.000) 0.370 2.060 ( 1.091 0.000 0.000) 1.091 2.078 ( 0.278 0.000 0.000) 0.278 2.080 ( -1.060 0.000 0.000) 1.060 2.139 ( -3.822 0.000 0.000) 3.822 2.178 ( 8.262 0.000 0.000) 8.262 2.196 ( 5.393 0.000 0.000) 5.393 2.265 ( 7.789 0.000 0.000) 7.789 2.288 ( -2.381 0.000 0.000) 2.381 2.291 ( 7.325 0.000 0.000) 7.325 2.355 ( -6.147 0.000 0.000) 6.147 2.373 ( -2.472 0.000 0.000) 2.472 2.398 ( 3.109 0.000 0.000) 3.109 2.424 ( 3.334 0.000 0.000) 3.334 2.470 ( -3.750 0.000 0.000) 3.750 2.498 ( -3.253 0.000 0.000) 3.253 2.505 ( -11.903 0.000 0.000) 11.903 2.579 ( 0.539 0.000 0.000) 0.539 2.612 ( -2.809 0.000 0.000) 2.809 2.721 ( 2.603 0.000 0.000) 2.603 2.756 ( 3.505 0.000 0.000) 3.505 2.782 ( -3.350 0.000 0.000) 3.350 2.796 ( -0.508 0.000 0.000) 0.508 3.412 ( 0.480 0.000 0.000) 0.480 3.412 ( 0.481 0.000 0.000) 0.481 3.497 ( 0.690 0.000 0.000) 0.690 3.512 ( -0.588 0.000 0.000) 0.588 3.538 ( 0.721 0.000 0.000) 0.721 3.551 ( -0.511 0.000 0.000) 0.511 3.570 ( 0.955 0.000 0.000) 0.955 3.577 ( -0.516 0.000 0.000) 0.516 3.588 ( 0.826 0.000 0.000) 0.826 3.590 ( 1.522 0.000 0.000) 1.522 3.625 ( -1.353 0.000 0.000) 1.353 3.652 ( -1.193 0.000 0.000) 1.193 3.672 ( 0.462 0.000 0.000) 0.462 3.682 ( -1.058 0.000 0.000) 1.058 3.737 ( -4.325 0.000 0.000) 4.325 3.749 ( -1.853 0.000 0.000) 1.853 3.788 ( 0.397 0.000 0.000) 0.397 3.799 ( -0.828 0.000 0.000) 0.828 3.809 ( 1.059 0.000 0.000) 1.059 3.816 ( 0.338 0.000 0.000) 0.338 3.866 ( -0.127 0.000 0.000) 0.127 3.870 ( -0.329 0.000 0.000) 0.329 4.196 ( 1.120 0.000 0.000) 1.120 4.197 ( 0.992 0.000 0.000) 0.992 4.837 ( 0.752 0.000 0.000) 0.752 4.848 ( -0.100 0.000 0.000) 0.100 4.897 ( 0.058 0.000 0.000) 0.058 4.960 ( -6.431 0.000 0.000) 6.431 5.036 ( 2.485 0.000 0.000) 2.485 5.112 ( 0.458 0.000 0.000) 0.458 5.114 ( -5.072 0.000 0.000) 5.072 5.129 ( -1.189 0.000 0.000) 1.189 5.277 ( 2.283 0.000 0.000) 2.283 5.315 ( -1.662 0.000 0.000) 1.662 5.478 ( 2.377 0.000 0.000) 2.377 5.523 ( -2.259 0.000 0.000) 2.259 ======================= Grid point 7 (5/32) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.173 ( 0.000 -9.587 0.000) 9.587 0.173 ( 0.000 9.587 0.000) 9.587 0.245 ( 0.000 -12.180 0.000) 12.180 0.245 ( 0.000 12.180 0.000) 12.180 0.353 ( 0.000 -23.928 0.000) 23.928 0.353 ( 0.000 23.928 0.000) 23.928 0.456 ( 0.000 -2.665 0.000) 2.665 0.456 ( 0.000 2.665 0.000) 2.665 0.536 ( 0.000 -0.231 0.000) 0.231 0.536 ( 0.000 0.231 0.000) 0.231 0.616 ( 0.000 -1.000 0.000) 1.000 0.616 ( 0.000 1.000 0.000) 1.000 0.770 ( 0.000 -0.764 0.000) 0.764 0.770 ( 0.000 0.764 0.000) 0.764 0.856 ( 0.000 -1.324 0.000) 1.324 0.856 ( 0.000 1.324 0.000) 1.324 0.936 ( 0.000 -1.095 0.000) 1.095 0.936 ( 0.000 1.095 0.000) 1.095 0.962 ( 0.000 -0.278 0.000) 0.278 0.962 ( 0.000 0.278 0.000) 0.278 0.977 ( 0.000 -1.500 0.000) 1.500 0.977 ( 0.000 1.500 0.000) 1.500 0.985 ( 0.000 -1.038 0.000) 1.038 0.985 ( 0.000 1.038 0.000) 1.038 1.014 ( 0.000 -0.755 0.000) 0.755 1.014 ( 0.000 0.755 0.000) 0.755 1.038 ( 0.000 -2.128 0.000) 2.128 1.038 ( 0.000 2.128 0.000) 2.128 1.058 ( 0.000 -7.659 0.000) 7.659 1.058 ( 0.000 7.659 0.000) 7.659 1.125 ( 0.000 -2.647 0.000) 2.647 1.125 ( 0.000 2.647 0.000) 2.647 1.183 ( 0.000 -4.437 0.000) 4.437 1.183 ( 0.000 4.437 0.000) 4.437 1.189 ( 0.000 -0.847 0.000) 0.847 1.189 ( 0.000 0.847 0.000) 0.847 1.252 ( 0.000 -5.719 0.000) 5.719 1.252 ( 0.000 5.719 0.000) 5.719 1.336 ( 0.000 -5.085 0.000) 5.085 1.336 ( 0.000 5.085 0.000) 5.085 1.488 ( 0.000 -12.402 0.000) 12.402 1.488 ( 0.000 12.402 0.000) 12.402 1.658 ( 0.000 -12.556 0.000) 12.556 1.658 ( 0.000 12.556 0.000) 12.556 1.812 ( 0.000 -11.152 0.000) 11.152 1.812 ( 0.000 11.152 0.000) 11.152 1.842 ( 0.000 -11.285 0.000) 11.285 1.842 ( 0.000 11.285 0.000) 11.285 2.050 ( 0.000 -0.461 0.000) 0.461 2.050 ( 0.000 0.461 0.000) 0.461 2.061 ( 0.000 -10.257 0.000) 10.257 2.061 ( 0.000 10.257 0.000) 10.257 2.084 ( 0.000 -0.905 0.000) 0.905 2.084 ( 0.000 0.905 0.000) 0.905 2.159 ( 0.000 -0.316 0.000) 0.316 2.159 ( 0.000 0.316 0.000) 0.316 2.281 ( 0.000 -2.140 0.000) 2.140 2.281 ( 0.000 2.140 0.000) 2.140 2.284 ( 0.000 -8.022 0.000) 8.022 2.284 ( 0.000 8.022 0.000) 8.022 2.314 ( 0.000 -2.955 0.000) 2.955 2.314 ( 0.000 2.955 0.000) 2.955 2.481 ( 0.000 -1.750 0.000) 1.750 2.481 ( 0.000 1.750 0.000) 1.750 2.630 ( 0.000 -7.214 0.000) 7.214 2.630 ( 0.000 7.214 0.000) 7.214 2.641 ( 0.000 -0.549 0.000) 0.549 2.641 ( 0.000 0.549 0.000) 0.549 2.742 ( 0.000 -4.885 0.000) 4.885 2.742 ( 0.000 4.885 0.000) 4.885 3.006 ( 0.000 -4.681 0.000) 4.681 3.006 ( 0.000 4.681 0.000) 4.681 3.358 ( 0.000 -0.108 0.000) 0.108 3.358 ( 0.000 0.108 0.000) 0.108 3.471 ( 0.000 -1.403 0.000) 1.403 3.471 ( 0.000 1.403 0.000) 1.403 3.526 ( 0.000 -0.707 0.000) 0.707 3.526 ( 0.000 0.707 0.000) 0.707 3.562 ( 0.000 -0.328 0.000) 0.328 3.562 ( 0.000 0.328 0.000) 0.328 3.572 ( 0.000 -1.148 0.000) 1.148 3.572 ( 0.000 1.148 0.000) 1.148 3.674 ( 0.000 -0.346 0.000) 0.346 3.674 ( 0.000 0.346 0.000) 0.346 3.731 ( 0.000 -0.118 0.000) 0.118 3.731 ( 0.000 0.118 0.000) 0.118 3.737 ( 0.000 -4.091 0.000) 4.091 3.737 ( 0.000 4.091 0.000) 4.091 3.765 ( 0.000 -0.959 0.000) 0.959 3.765 ( 0.000 0.959 0.000) 0.959 3.867 ( 0.000 -0.295 0.000) 0.295 3.867 ( 0.000 0.295 0.000) 0.295 4.000 ( 0.000 -1.328 0.000) 1.328 4.000 ( 0.000 1.328 0.000) 1.328 4.194 ( 0.000 -6.883 0.000) 6.883 4.194 ( 0.000 6.883 0.000) 6.883 4.906 ( 0.000 -1.328 0.000) 1.328 4.906 ( 0.000 1.328 0.000) 1.328 4.969 ( 0.000 -0.829 0.000) 0.829 4.969 ( 0.000 0.829 0.000) 0.829 5.162 ( 0.000 -0.211 0.000) 0.211 5.162 ( 0.000 0.211 0.000) 0.211 5.257 ( 0.000 -3.487 0.000) 3.487 5.257 ( 0.000 3.487 0.000) 3.487 5.385 ( 0.000 -3.078 0.000) 3.078 5.385 ( 0.000 3.078 0.000) 3.078 5.482 ( 0.000 -6.847 0.000) 6.847 5.482 ( 0.000 6.847 0.000) 6.847 ======================= Grid point 9 (6/32) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( 8.084 -3.008 0.000) 8.626 0.266 ( 8.084 3.008 0.000) 8.626 0.305 ( 9.348 -1.671 0.000) 9.497 0.305 ( 9.348 1.671 0.000) 9.497 0.501 ( 5.698 -1.133 0.000) 5.809 0.501 ( 5.698 1.133 0.000) 5.809 0.576 ( 4.024 -1.901 0.000) 4.450 0.576 ( 4.024 1.901 0.000) 4.450 0.596 ( 10.934 -8.224 0.000) 13.681 0.596 ( 10.934 8.224 0.000) 13.681 0.619 ( 2.417 -1.778 0.000) 3.000 0.619 ( 2.417 1.778 0.000) 3.000 0.774 ( -5.725 -1.286 0.000) 5.868 0.774 ( -5.725 1.286 0.000) 5.868 0.820 ( 3.094 -0.921 0.000) 3.228 0.820 ( 3.094 0.921 0.000) 3.228 0.858 ( -5.706 -1.278 0.000) 5.847 0.858 ( -5.706 1.278 0.000) 5.847 0.886 ( -5.060 -1.268 0.000) 5.217 0.886 ( -5.060 1.268 0.000) 5.217 0.982 ( 1.503 -1.027 0.000) 1.820 0.982 ( 1.503 1.027 0.000) 1.820 1.018 ( -0.839 -2.299 0.000) 2.447 1.018 ( -0.839 2.299 0.000) 2.447 1.042 ( 0.322 -2.507 0.000) 2.528 1.042 ( 0.322 2.507 0.000) 2.528 1.053 ( -0.800 -1.944 0.000) 2.102 1.053 ( -0.800 1.944 0.000) 2.102 1.088 ( 3.977 -1.944 0.000) 4.427 1.088 ( 3.977 1.944 0.000) 4.427 1.145 ( 2.700 -0.095 0.000) 2.702 1.145 ( 2.700 0.095 0.000) 2.702 1.177 ( 0.423 -0.033 0.000) 0.425 1.177 ( 0.423 0.033 0.000) 0.425 1.228 ( 3.023 -0.677 0.000) 3.097 1.228 ( 3.023 0.677 0.000) 3.097 1.253 ( 0.221 -1.010 0.000) 1.034 1.253 ( 0.221 1.010 0.000) 1.034 1.316 ( 0.910 -1.179 0.000) 1.490 1.316 ( 0.910 1.179 0.000) 1.490 1.516 ( -7.039 -7.369 0.000) 10.191 1.516 ( -7.039 7.369 0.000) 10.191 1.650 ( 7.393 -6.790 0.000) 10.038 1.650 ( 7.393 6.790 0.000) 10.038 1.785 ( -3.940 -8.111 0.000) 9.017 1.785 ( -3.940 8.111 0.000) 9.017 1.861 ( 2.523 -3.355 0.000) 4.198 1.861 ( 2.523 3.355 0.000) 4.198 1.989 ( -5.383 -0.836 0.000) 5.448 1.989 ( -5.383 0.836 0.000) 5.448 2.054 ( -2.494 -0.090 0.000) 2.495 2.054 ( -2.494 0.090 0.000) 2.495 2.122 ( 1.176 -2.562 0.000) 2.819 2.122 ( 1.176 2.562 0.000) 2.819 2.165 ( 1.716 -6.033 0.000) 6.272 2.165 ( 1.716 6.033 0.000) 6.272 2.196 ( -1.103 -1.533 0.000) 1.889 2.196 ( -1.103 1.533 0.000) 1.889 2.264 ( -2.678 -1.302 0.000) 2.978 2.264 ( -2.678 1.302 0.000) 2.978 2.390 ( 3.206 -2.598 0.000) 4.126 2.390 ( 3.206 2.598 0.000) 4.126 2.479 ( -0.141 -0.022 0.000) 0.143 2.479 ( -0.141 0.022 0.000) 0.143 2.624 ( -0.978 -1.125 0.000) 1.490 2.624 ( -0.978 1.125 0.000) 1.490 2.637 ( -0.114 -2.531 0.000) 2.533 2.637 ( -0.114 2.531 0.000) 2.533 2.745 ( 0.480 -3.920 0.000) 3.950 2.745 ( 0.480 3.920 0.000) 3.950 2.933 ( -6.395 -2.271 0.000) 6.786 2.933 ( -6.395 2.271 0.000) 6.786 3.372 ( 1.154 -0.012 0.000) 1.154 3.372 ( 1.154 0.012 0.000) 1.154 3.490 ( 1.347 -0.232 0.000) 1.367 3.490 ( 1.347 0.232 0.000) 1.367 3.528 ( 0.238 -0.254 0.000) 0.348 3.528 ( 0.238 0.254 0.000) 0.348 3.543 ( -0.427 -0.128 0.000) 0.446 3.543 ( -0.427 0.128 0.000) 0.446 3.598 ( 1.161 -0.041 0.000) 1.162 3.598 ( 1.161 0.041 0.000) 1.162 3.650 ( -1.241 -0.540 0.000) 1.354 3.650 ( -1.241 0.540 0.000) 1.354 3.726 ( -1.266 -2.600 0.000) 2.892 3.726 ( -1.266 2.600 0.000) 2.892 3.742 ( 1.099 -0.111 0.000) 1.105 3.742 ( 1.099 0.111 0.000) 1.105 3.769 ( 0.531 -0.282 0.000) 0.601 3.769 ( 0.531 0.282 0.000) 0.601 3.861 ( -0.181 -0.302 0.000) 0.352 3.861 ( -0.181 0.302 0.000) 0.352 3.993 ( -2.669 -3.013 0.000) 4.025 3.993 ( -2.669 3.013 0.000) 4.025 4.159 ( -1.500 -1.987 0.000) 2.489 4.159 ( -1.500 1.987 0.000) 2.489 4.848 ( -2.679 -0.788 0.000) 2.792 4.848 ( -2.679 0.788 0.000) 2.792 4.980 ( 1.045 -0.110 0.000) 1.051 4.980 ( 1.045 0.110 0.000) 1.051 5.151 ( -0.161 -0.015 0.000) 0.162 5.151 ( -0.161 0.015 0.000) 0.162 5.243 ( -1.508 -2.749 0.000) 3.135 5.243 ( -1.508 2.749 0.000) 3.135 5.324 ( -5.068 -0.037 0.000) 5.068 5.324 ( -5.068 0.037 0.000) 5.068 5.522 ( 0.987 -6.294 0.000) 6.371 5.522 ( 0.987 6.294 0.000) 6.371 ======================= Grid point 11 (7/32) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 7.050 -0.609 0.000) 7.076 0.429 ( 7.050 0.609 0.000) 7.076 0.489 ( 7.881 -0.578 0.000) 7.902 0.489 ( 7.881 0.578 0.000) 7.902 0.587 ( 1.103 -1.036 0.000) 1.513 0.587 ( 1.103 1.036 0.000) 1.513 0.634 ( -1.358 -1.615 0.000) 2.110 0.634 ( -1.358 1.615 0.000) 2.110 0.652 ( 4.349 -0.205 0.000) 4.353 0.652 ( 4.349 0.205 0.000) 4.353 0.684 ( 0.487 -0.966 0.000) 1.082 0.684 ( 0.487 0.966 0.000) 1.082 0.751 ( -1.940 -0.006 0.000) 1.940 0.751 ( -1.940 0.006 0.000) 1.940 0.794 ( -0.036 -4.330 0.000) 4.330 0.794 ( -0.036 4.330 0.000) 4.330 0.830 ( 3.449 -2.736 0.000) 4.402 0.830 ( 3.449 2.736 0.000) 4.402 0.879 ( 1.444 -1.988 0.000) 2.457 0.879 ( 1.444 1.988 0.000) 2.457 0.942 ( -3.535 -0.546 0.000) 3.577 0.942 ( -3.535 0.546 0.000) 3.577 1.021 ( 1.913 -1.019 0.000) 2.168 1.021 ( 1.913 1.019 0.000) 2.168 1.044 ( -0.117 -3.597 0.000) 3.599 1.044 ( -0.117 3.597 0.000) 3.599 1.050 ( -0.323 -0.478 0.000) 0.577 1.050 ( -0.323 0.478 0.000) 0.577 1.146 ( -2.225 -1.544 0.000) 2.709 1.146 ( -2.225 1.544 0.000) 2.709 1.161 ( 3.056 -0.456 0.000) 3.090 1.161 ( 3.056 0.456 0.000) 3.090 1.235 ( 3.283 -0.042 0.000) 3.284 1.235 ( 3.283 0.042 0.000) 3.284 1.278 ( 3.170 -1.418 0.000) 3.472 1.278 ( 3.170 1.418 0.000) 3.472 1.303 ( -2.178 -4.137 0.000) 4.675 1.303 ( -2.178 4.137 0.000) 4.675 1.352 ( -1.286 -2.528 0.000) 2.836 1.352 ( -1.286 2.528 0.000) 2.836 1.364 ( 4.819 -2.105 0.000) 5.258 1.364 ( 4.819 2.105 0.000) 5.258 1.667 ( -7.081 -4.691 0.000) 8.494 1.667 ( -7.081 4.691 0.000) 8.494 1.783 ( -6.831 -2.156 0.000) 7.163 1.783 ( -6.831 2.156 0.000) 7.163 1.862 ( 7.951 -5.651 0.000) 9.754 1.862 ( 7.951 5.651 0.000) 9.754 1.968 ( -2.975 -2.424 0.000) 3.838 1.968 ( -2.975 2.424 0.000) 3.838 1.988 ( 2.989 -0.670 0.000) 3.064 1.988 ( 2.989 0.670 0.000) 3.064 2.085 ( -1.960 -1.452 0.000) 2.439 2.085 ( -1.960 1.452 0.000) 2.439 2.197 ( -3.162 -2.172 0.000) 3.836 2.197 ( -3.162 2.172 0.000) 3.836 2.239 ( 2.899 -3.996 0.000) 4.937 2.239 ( 2.899 3.996 0.000) 4.937 2.242 ( 4.245 -0.267 0.000) 4.253 2.242 ( 4.245 0.267 0.000) 4.253 2.427 ( 0.739 -1.259 0.000) 1.460 2.427 ( 0.739 1.259 0.000) 1.460 2.478 ( 0.097 -3.019 0.000) 3.021 2.478 ( 0.097 3.019 0.000) 3.021 2.589 ( -5.235 -5.725 0.000) 7.758 2.589 ( -5.235 5.725 0.000) 7.758 2.611 ( -0.683 -2.241 0.000) 2.342 2.611 ( -0.683 2.241 0.000) 2.342 2.760 ( -0.147 -2.534 0.000) 2.538 2.760 ( -0.147 2.534 0.000) 2.538 2.809 ( -3.956 -3.013 0.000) 4.973 2.809 ( -3.956 3.013 0.000) 4.973 3.395 ( 1.095 -0.002 0.000) 1.095 3.395 ( 1.095 0.002 0.000) 1.095 3.499 ( -0.104 -0.844 0.000) 0.850 3.499 ( -0.104 0.844 0.000) 0.850 3.542 ( 0.189 -0.711 0.000) 0.736 3.542 ( 0.189 0.711 0.000) 0.736 3.555 ( 1.926 -1.332 0.000) 2.342 3.555 ( 1.926 1.332 0.000) 2.342 3.609 ( -0.059 -1.693 0.000) 1.694 3.609 ( -0.059 1.693 0.000) 1.694 3.644 ( 0.624 -1.093 0.000) 1.258 3.644 ( 0.624 1.093 0.000) 1.258 3.682 ( -3.022 -2.736 0.000) 4.076 3.682 ( -3.022 2.736 0.000) 4.076 3.767 ( 1.109 -0.572 0.000) 1.248 3.767 ( 1.109 0.572 0.000) 1.248 3.786 ( 0.835 -0.709 0.000) 1.096 3.786 ( 0.835 0.709 0.000) 1.096 3.852 ( -1.834 -1.893 0.000) 2.636 3.852 ( -1.834 1.893 0.000) 2.636 3.895 ( -4.671 -0.121 0.000) 4.672 3.895 ( -4.671 0.121 0.000) 4.672 4.168 ( 1.585 -0.072 0.000) 1.587 4.168 ( 1.585 0.072 0.000) 1.587 4.830 ( 0.436 -0.080 0.000) 0.443 4.830 ( 0.436 0.080 0.000) 0.443 4.977 ( -1.712 -2.893 0.000) 3.362 4.977 ( -1.712 2.893 0.000) 3.362 5.133 ( -2.629 -0.739 0.000) 2.731 5.133 ( -2.629 0.739 0.000) 2.731 5.167 ( -4.508 -3.701 0.000) 5.832 5.167 ( -4.508 3.701 0.000) 5.832 5.276 ( 0.427 -2.104 0.000) 2.147 5.276 ( 0.427 2.104 0.000) 2.147 5.518 ( -0.771 -4.094 0.000) 4.166 5.518 ( -0.771 4.094 0.000) 4.166 ======================= Grid point 13 (8/32) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 1.976 -0.011 0.000) 1.976 0.520 ( 1.976 0.011 0.000) 1.976 0.553 ( -2.015 -0.704 0.000) 2.134 0.553 ( -2.015 0.704 0.000) 2.134 0.603 ( 0.938 -1.255 0.000) 1.567 0.603 ( 0.938 1.255 0.000) 1.567 0.619 ( 3.622 -0.150 0.000) 3.625 0.619 ( 3.622 0.150 0.000) 3.625 0.652 ( -0.607 -1.079 0.000) 1.238 0.652 ( -0.607 1.079 0.000) 1.238 0.737 ( -2.288 -0.554 0.000) 2.354 0.737 ( -2.288 0.554 0.000) 2.354 0.774 ( 2.495 -3.649 0.000) 4.421 0.774 ( 2.495 3.649 0.000) 4.421 0.814 ( 2.773 -0.963 0.000) 2.935 0.814 ( 2.773 0.963 0.000) 2.935 0.851 ( 0.568 -1.005 0.000) 1.154 0.851 ( 0.568 1.005 0.000) 1.154 0.878 ( -0.528 -1.413 0.000) 1.508 0.878 ( -0.528 1.413 0.000) 1.508 0.969 ( 3.698 -1.387 0.000) 3.949 0.969 ( 3.698 1.387 0.000) 3.949 1.005 ( -1.854 -0.608 0.000) 1.951 1.005 ( -1.854 0.608 0.000) 1.951 1.018 ( -1.689 -0.191 0.000) 1.699 1.018 ( -1.689 0.191 0.000) 1.699 1.077 ( -0.742 -0.002 0.000) 0.742 1.077 ( -0.742 0.002 0.000) 0.742 1.089 ( -0.212 -0.388 0.000) 0.442 1.089 ( -0.212 0.388 0.000) 0.442 1.170 ( -3.735 -0.389 0.000) 3.756 1.170 ( -3.735 0.389 0.000) 3.756 1.215 ( 1.539 -0.569 0.000) 1.641 1.215 ( 1.539 0.569 0.000) 1.641 1.286 ( -0.839 -0.656 0.000) 1.065 1.286 ( -0.839 0.656 0.000) 1.065 1.363 ( 3.830 -1.852 0.000) 4.255 1.363 ( 3.830 1.852 0.000) 4.255 1.387 ( 4.222 -6.655 0.000) 7.881 1.387 ( 4.222 6.655 0.000) 7.881 1.504 ( -4.590 -1.637 0.000) 4.874 1.504 ( -4.590 1.637 0.000) 4.874 1.560 ( 5.146 -0.146 0.000) 5.148 1.560 ( 5.146 0.146 0.000) 5.148 1.648 ( -1.854 -0.010 0.000) 1.854 1.648 ( -1.854 0.010 0.000) 1.854 1.797 ( -9.462 -0.793 0.000) 9.495 1.797 ( -9.462 0.793 0.000) 9.495 2.037 ( 2.526 -0.581 0.000) 2.592 2.037 ( 2.526 0.581 0.000) 2.592 2.063 ( 0.442 -0.134 0.000) 0.462 2.063 ( 0.442 0.134 0.000) 0.462 2.107 ( 2.459 -0.564 0.000) 2.523 2.107 ( 2.459 0.564 0.000) 2.523 2.173 ( 7.117 -0.081 0.000) 7.117 2.173 ( 7.117 0.081 0.000) 7.117 2.271 ( 0.566 -0.404 0.000) 0.696 2.271 ( 0.566 0.404 0.000) 0.696 2.343 ( 5.018 -2.683 0.000) 5.691 2.343 ( 5.018 2.683 0.000) 5.691 2.402 ( -9.036 -3.104 0.000) 9.554 2.402 ( -9.036 3.104 0.000) 9.554 2.419 ( -4.329 -3.554 0.000) 5.601 2.419 ( -4.329 3.554 0.000) 5.601 2.493 ( 0.339 -1.959 0.000) 1.988 2.493 ( 0.339 1.959 0.000) 1.988 2.626 ( 2.213 -3.740 0.000) 4.345 2.626 ( 2.213 3.740 0.000) 4.345 2.697 ( -3.926 -4.906 0.000) 6.284 2.697 ( -3.926 4.906 0.000) 6.284 2.813 ( 1.078 -1.070 0.000) 1.519 2.813 ( 1.078 1.070 0.000) 1.519 3.412 ( 0.537 -0.000 0.000) 0.537 3.412 ( 0.537 0.000 0.000) 0.537 3.499 ( 0.080 -0.462 0.000) 0.469 3.499 ( 0.080 0.462 0.000) 0.469 3.550 ( 0.790 -0.020 0.000) 0.791 3.550 ( 0.790 0.020 0.000) 0.791 3.577 ( -0.062 -0.398 0.000) 0.403 3.577 ( -0.062 0.398 0.000) 0.403 3.601 ( -1.427 -0.835 0.000) 1.653 3.601 ( -1.427 0.835 0.000) 1.653 3.635 ( -0.383 -2.098 0.000) 2.133 3.635 ( -0.383 2.098 0.000) 2.133 3.665 ( 1.429 -0.051 0.000) 1.430 3.665 ( 1.429 0.051 0.000) 1.430 3.746 ( -3.502 -0.090 0.000) 3.503 3.746 ( -3.502 0.090 0.000) 3.503 3.789 ( 0.259 -0.085 0.000) 0.273 3.789 ( 0.259 0.085 0.000) 0.273 3.813 ( 0.110 -0.076 0.000) 0.134 3.813 ( 0.110 0.076 0.000) 0.134 3.870 ( -0.066 -0.022 0.000) 0.070 3.870 ( -0.066 0.022 0.000) 0.070 4.194 ( 0.787 -0.023 0.000) 0.787 4.194 ( 0.787 0.023 0.000) 0.787 4.851 ( 1.372 -0.210 0.000) 1.388 4.851 ( 1.372 0.210 0.000) 1.388 4.922 ( -2.824 -2.478 0.000) 3.757 4.922 ( -2.824 2.478 0.000) 3.757 5.071 ( -1.869 -2.974 0.000) 3.512 5.071 ( -1.869 2.974 0.000) 3.512 5.124 ( -0.934 -0.080 0.000) 0.938 5.124 ( -0.934 0.080 0.000) 0.938 5.292 ( 0.648 -0.934 0.000) 1.137 5.292 ( 0.648 0.934 0.000) 1.137 5.505 ( -0.420 -1.493 0.000) 1.551 5.505 ( -0.420 1.493 0.000) 1.551 ======================= Grid point 21 (9/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.189 ( 0.000 0.000 9.153) 9.153 0.230 ( 0.000 0.000 10.434) 10.434 0.434 ( 0.000 0.000 4.844) 4.844 0.438 ( 0.000 0.000 5.115) 5.115 0.454 ( 0.000 0.000 8.828) 8.828 0.501 ( 0.000 0.000 12.188) 12.188 0.507 ( 0.000 0.000 -0.256) 0.256 0.519 ( 0.000 0.000 2.142) 2.142 0.551 ( 0.000 0.000 1.135) 1.135 0.570 ( 0.000 0.000 1.637) 1.637 0.580 ( 0.000 0.000 7.199) 7.199 0.765 ( 0.000 0.000 -2.635) 2.635 0.799 ( 0.000 0.000 -2.848) 2.848 0.814 ( 0.000 0.000 0.302) 0.302 0.828 ( 0.000 0.000 -1.854) 1.854 0.869 ( 0.000 0.000 2.385) 2.385 0.880 ( 0.000 0.000 -3.277) 3.277 0.901 ( 0.000 0.000 4.323) 4.323 0.905 ( 0.000 0.000 -5.826) 5.826 0.946 ( 0.000 0.000 0.123) 0.123 0.955 ( 0.000 0.000 1.617) 1.617 0.962 ( 0.000 0.000 0.416) 0.416 0.973 ( 0.000 0.000 -0.944) 0.944 0.975 ( 0.000 0.000 1.207) 1.207 1.011 ( 0.000 0.000 1.282) 1.282 1.023 ( 0.000 0.000 4.343) 4.343 1.024 ( 0.000 0.000 0.084) 0.084 1.039 ( 0.000 0.000 1.981) 1.981 1.092 ( 0.000 0.000 1.735) 1.735 1.113 ( 0.000 0.000 1.012) 1.012 1.122 ( 0.000 0.000 -4.384) 4.384 1.123 ( 0.000 0.000 3.617) 3.617 1.189 ( 0.000 0.000 1.596) 1.596 1.197 ( 0.000 0.000 3.878) 3.878 1.205 ( 0.000 0.000 2.093) 2.093 1.266 ( 0.000 0.000 -1.178) 1.178 1.281 ( 0.000 0.000 -0.139) 0.139 1.316 ( 0.000 0.000 10.073) 10.073 1.357 ( 0.000 0.000 0.926) 0.926 1.399 ( 0.000 0.000 -13.488) 13.488 1.427 ( 0.000 0.000 0.066) 0.066 1.480 ( 0.000 0.000 2.074) 2.074 1.513 ( 0.000 0.000 3.545) 3.545 1.623 ( 0.000 0.000 1.911) 1.911 1.635 ( 0.000 0.000 -5.794) 5.794 1.638 ( 0.000 0.000 -12.675) 12.675 1.754 ( 0.000 0.000 -4.887) 4.887 1.915 ( 0.000 0.000 -2.127) 2.127 2.055 ( 0.000 0.000 0.854) 0.854 2.056 ( 0.000 0.000 3.543) 3.543 2.069 ( 0.000 0.000 -5.587) 5.587 2.095 ( 0.000 0.000 -5.425) 5.425 2.095 ( 0.000 0.000 0.261) 0.261 2.110 ( 0.000 0.000 -3.284) 3.284 2.184 ( 0.000 0.000 7.779) 7.779 2.199 ( 0.000 0.000 7.462) 7.462 2.280 ( 0.000 0.000 7.240) 7.240 2.282 ( 0.000 0.000 4.113) 4.113 2.311 ( 0.000 0.000 0.925) 0.925 2.376 ( 0.000 0.000 4.197) 4.197 2.394 ( 0.000 0.000 0.805) 0.805 2.394 ( 0.000 0.000 -9.371) 9.371 2.427 ( 0.000 0.000 -2.064) 2.064 2.433 ( 0.000 0.000 -3.804) 3.804 2.434 ( 0.000 0.000 -4.932) 4.932 2.618 ( 0.000 0.000 -1.047) 1.047 2.638 ( 0.000 0.000 0.619) 0.619 2.671 ( 0.000 0.000 -0.395) 0.395 2.691 ( 0.000 0.000 -0.501) 0.501 2.799 ( 0.000 0.000 -3.725) 3.725 2.855 ( 0.000 0.000 -4.797) 4.797 3.023 ( 0.000 0.000 -2.135) 2.135 3.371 ( 0.000 0.000 0.562) 0.562 3.376 ( 0.000 0.000 1.057) 1.057 3.458 ( 0.000 0.000 -2.159) 2.159 3.479 ( 0.000 0.000 -2.848) 2.848 3.516 ( 0.000 0.000 -0.088) 0.088 3.528 ( 0.000 0.000 -1.260) 1.260 3.538 ( 0.000 0.000 0.466) 0.466 3.556 ( 0.000 0.000 0.702) 0.702 3.613 ( 0.000 0.000 0.486) 0.486 3.623 ( 0.000 0.000 -1.062) 1.062 3.638 ( 0.000 0.000 -2.487) 2.487 3.652 ( 0.000 0.000 -2.007) 2.007 3.697 ( 0.000 0.000 -2.337) 2.337 3.701 ( 0.000 0.000 2.144) 2.144 3.704 ( 0.000 0.000 2.739) 2.739 3.756 ( 0.000 0.000 1.837) 1.837 3.761 ( 0.000 0.000 0.853) 0.853 3.766 ( 0.000 0.000 -0.041) 0.041 3.838 ( 0.000 0.000 -3.457) 3.457 3.841 ( 0.000 0.000 -0.755) 0.755 4.123 ( 0.000 0.000 3.345) 3.345 4.126 ( 0.000 0.000 8.654) 8.654 4.170 ( 0.000 0.000 -2.851) 2.851 4.232 ( 0.000 0.000 0.204) 0.204 4.829 ( 0.000 0.000 0.594) 0.594 4.899 ( 0.000 0.000 -2.847) 2.847 4.906 ( 0.000 0.000 0.583) 0.583 4.928 ( 0.000 0.000 -2.051) 2.051 4.991 ( 0.000 0.000 -2.839) 2.839 5.091 ( 0.000 0.000 -4.273) 4.273 5.095 ( 0.000 0.000 -3.266) 3.266 5.355 ( 0.000 0.000 -6.369) 6.369 5.366 ( 0.000 0.000 6.004) 6.004 5.495 ( 0.000 0.000 6.459) 6.459 5.528 ( 0.000 0.000 7.710) 7.710 5.732 ( 0.000 0.000 -1.807) 1.807 ======================= Grid point 22 (10/32) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 8.597 0.000 4.151) 9.547 0.333 ( 7.256 0.000 7.160) 10.194 0.467 ( 1.046 0.000 0.857) 1.352 0.477 ( 3.616 0.000 1.014) 3.755 0.492 ( 3.385 0.000 5.408) 6.380 0.498 ( 4.068 0.000 6.747) 7.878 0.538 ( 2.727 0.000 3.843) 4.712 0.585 ( 4.191 0.000 0.724) 4.253 0.603 ( 4.094 0.000 1.946) 4.533 0.629 ( 5.551 0.000 1.060) 5.652 0.648 ( 6.511 0.000 7.503) 9.934 0.737 ( -1.247 0.000 0.354) 1.296 0.751 ( -4.012 0.000 -0.254) 4.020 0.769 ( -4.281 0.000 0.369) 4.297 0.819 ( -0.265 0.000 -2.649) 2.662 0.851 ( -4.950 0.000 -0.367) 4.964 0.856 ( -2.248 0.000 1.110) 2.507 0.880 ( 0.399 0.000 0.920) 1.003 0.915 ( -0.917 0.000 0.546) 1.067 0.931 ( 1.490 0.000 -2.190) 2.649 0.941 ( -2.271 0.000 1.188) 2.563 0.946 ( -2.542 0.000 -0.237) 2.553 0.958 ( -1.665 0.000 1.613) 2.318 0.975 ( 0.601 0.000 -1.640) 1.747 1.021 ( 2.710 0.000 -1.496) 3.095 1.048 ( 3.443 0.000 1.951) 3.958 1.062 ( 2.131 0.000 -3.058) 3.728 1.079 ( 3.572 0.000 3.299) 4.863 1.090 ( -1.476 0.000 1.498) 2.103 1.129 ( -0.647 0.000 2.828) 2.901 1.133 ( 0.596 0.000 -1.440) 1.558 1.149 ( 1.545 0.000 0.905) 1.791 1.181 ( -0.944 0.000 2.190) 2.385 1.195 ( 0.922 0.000 1.085) 1.423 1.237 ( 0.523 0.000 0.368) 0.639 1.264 ( 4.726 0.000 2.398) 5.300 1.319 ( 0.425 0.000 2.037) 2.081 1.336 ( -1.195 0.000 -2.588) 2.851 1.356 ( -6.009 0.000 -0.171) 6.012 1.361 ( -3.712 0.000 -0.544) 3.752 1.438 ( 6.262 0.000 -2.856) 6.883 1.471 ( 3.326 0.000 -0.585) 3.377 1.483 ( 0.774 0.000 0.502) 0.923 1.542 ( -1.873 0.000 -9.465) 9.649 1.712 ( 1.907 0.000 -0.952) 2.131 1.716 ( 2.001 0.000 -1.570) 2.544 1.806 ( 5.613 0.000 -2.984) 6.357 1.937 ( 0.146 0.000 -1.474) 1.481 1.966 ( -4.670 0.000 -1.348) 4.861 1.978 ( -5.834 0.000 -1.571) 6.042 2.062 ( -1.412 0.000 0.265) 1.437 2.087 ( -1.555 0.000 -1.127) 1.921 2.087 ( -2.140 0.000 1.761) 2.771 2.117 ( 0.861 0.000 -1.215) 1.489 2.169 ( -2.388 0.000 6.577) 6.997 2.187 ( 1.285 0.000 -1.322) 1.844 2.249 ( 0.992 0.000 0.257) 1.025 2.289 ( -3.701 0.000 0.754) 3.777 2.305 ( -2.493 0.000 1.652) 2.990 2.359 ( -1.168 0.000 5.677) 5.796 2.387 ( 3.348 0.000 0.659) 3.412 2.417 ( 4.027 0.000 2.669) 4.831 2.428 ( 2.584 0.000 -5.678) 6.238 2.483 ( 0.920 0.000 0.486) 1.040 2.516 ( 1.756 0.000 -0.225) 1.770 2.524 ( -6.882 0.000 -3.274) 7.621 2.625 ( 1.703 0.000 -2.526) 3.047 2.639 ( -0.977 0.000 -4.006) 4.123 2.766 ( 2.964 0.000 2.679) 3.995 2.801 ( 0.423 0.000 -0.795) 0.900 2.872 ( 0.689 0.000 -1.748) 1.879 2.942 ( -7.856 0.000 -1.570) 8.012 3.377 ( 0.417 0.000 0.444) 0.609 3.380 ( 0.407 0.000 -0.004) 0.407 3.463 ( 0.683 0.000 -1.809) 1.934 3.473 ( 0.314 0.000 -1.084) 1.129 3.531 ( 1.416 0.000 0.140) 1.423 3.549 ( 1.611 0.000 0.220) 1.626 3.549 ( 0.604 0.000 1.319) 1.451 3.587 ( 1.850 0.000 -1.591) 2.441 3.594 ( -1.222 0.000 -0.283) 1.254 3.616 ( -1.037 0.000 -0.187) 1.054 3.635 ( 0.486 0.000 0.542) 0.728 3.655 ( -1.609 0.000 0.444) 1.669 3.694 ( -0.102 0.000 -3.050) 3.051 3.697 ( 0.701 0.000 3.570) 3.638 3.720 ( 1.821 0.000 -2.368) 2.987 3.755 ( -0.289 0.000 0.597) 0.664 3.757 ( 0.119 0.000 1.214) 1.220 3.789 ( 1.052 0.000 0.866) 1.363 3.815 ( -1.264 0.000 -3.943) 4.141 3.852 ( 0.252 0.000 -0.795) 0.834 4.030 ( -7.177 0.000 2.852) 7.723 4.106 ( -0.923 0.000 0.323) 0.978 4.141 ( -4.369 0.000 3.270) 5.457 4.142 ( -4.054 0.000 1.795) 4.434 4.827 ( -0.254 0.000 0.501) 0.562 4.877 ( -0.747 0.000 0.841) 1.125 4.965 ( 1.979 0.000 -1.244) 2.337 4.966 ( -1.723 0.000 -0.678) 1.852 5.001 ( 5.363 0.000 -5.803) 7.902 5.119 ( 2.091 0.000 -4.262) 4.748 5.156 ( 4.387 0.000 -4.020) 5.950 5.281 ( -6.919 0.000 -5.317) 8.726 5.335 ( -3.036 0.000 5.010) 5.858 5.451 ( -3.809 0.000 4.671) 6.027 5.471 ( -5.117 0.000 5.753) 7.700 5.632 ( -6.397 0.000 0.354) 6.406 ======================= Grid point 23 (11/32) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 5.906 0.000 0.006) 5.906 0.461 ( 5.295 0.000 3.242) 6.209 0.521 ( 4.353 0.000 2.328) 4.937 0.556 ( 4.316 0.000 -0.812) 4.392 0.572 ( 2.692 0.000 2.535) 3.697 0.574 ( 3.488 0.000 2.240) 4.145 0.615 ( 5.034 0.000 0.181) 5.038 0.637 ( -2.200 0.000 2.070) 3.021 0.650 ( -2.188 0.000 3.049) 3.752 0.663 ( 1.658 0.000 0.442) 1.716 0.704 ( 0.994 0.000 1.299) 1.636 0.726 ( 0.660 0.000 0.665) 0.937 0.740 ( -4.237 0.000 1.043) 4.364 0.751 ( -3.728 0.000 0.664) 3.787 0.771 ( 4.399 0.000 0.121) 4.401 0.812 ( 5.823 0.000 1.525) 6.019 0.857 ( -1.339 0.000 -1.258) 1.837 0.890 ( -0.938 0.000 -2.033) 2.239 0.890 ( 0.459 0.000 -1.590) 1.655 0.899 ( -0.265 0.000 0.121) 0.292 0.906 ( -0.407 0.000 0.253) 0.479 0.932 ( -0.431 0.000 1.029) 1.116 0.962 ( 1.461 0.000 -1.804) 2.322 0.973 ( -3.621 0.000 0.443) 3.648 1.028 ( -2.072 0.000 0.585) 2.153 1.047 ( -0.289 0.000 -0.917) 0.961 1.067 ( -3.210 0.000 1.986) 3.775 1.102 ( 1.635 0.000 -3.714) 4.058 1.113 ( 0.911 0.000 0.625) 1.105 1.143 ( 2.840 0.000 -0.702) 2.925 1.146 ( -0.136 0.000 1.600) 1.606 1.156 ( -0.347 0.000 -0.132) 0.371 1.177 ( -0.001 0.000 -0.421) 0.421 1.230 ( 1.562 0.000 -1.448) 2.130 1.247 ( -0.591 0.000 -0.393) 0.710 1.268 ( -1.489 0.000 0.028) 1.489 1.328 ( 4.290 0.000 -2.261) 4.850 1.331 ( 0.984 0.000 -1.983) 2.213 1.369 ( 1.696 0.000 -1.486) 2.255 1.376 ( 1.632 0.000 -0.522) 1.713 1.419 ( -3.698 0.000 -2.921) 4.712 1.419 ( 2.821 0.000 2.427) 3.722 1.618 ( 2.308 0.000 -1.609) 2.813 1.622 ( 0.587 0.000 4.574) 4.612 1.635 ( -5.349 0.000 2.849) 6.060 1.759 ( 8.288 0.000 -1.061) 8.355 1.856 ( -1.987 0.000 -3.387) 3.927 1.901 ( -3.997 0.000 -4.969) 6.377 1.936 ( 1.310 0.000 -1.746) 2.183 1.958 ( 0.840 0.000 -4.477) 4.556 2.009 ( -2.708 0.000 -0.095) 2.709 2.026 ( -1.497 0.000 1.835) 2.368 2.040 ( -3.599 0.000 0.191) 3.604 2.132 ( -0.605 0.000 5.482) 5.515 2.133 ( 0.958 0.000 -1.367) 1.669 2.247 ( 4.774 0.000 2.612) 5.441 2.261 ( 1.400 0.000 4.995) 5.187 2.292 ( 0.404 0.000 -0.280) 0.492 2.297 ( 3.171 0.000 -2.506) 4.042 2.330 ( -0.801 0.000 5.830) 5.885 2.369 ( -5.436 0.000 -3.065) 6.241 2.409 ( -3.523 0.000 -1.811) 3.961 2.454 ( -2.213 0.000 0.041) 2.213 2.481 ( 3.589 0.000 -3.219) 4.821 2.522 ( 1.478 0.000 2.583) 2.976 2.524 ( 1.879 0.000 2.120) 2.832 2.671 ( 2.664 0.000 -0.656) 2.744 2.682 ( 3.948 0.000 -0.661) 4.003 2.737 ( -11.760 0.000 -1.427) 11.846 2.770 ( -2.043 0.000 3.629) 4.165 2.828 ( 1.521 0.000 3.050) 3.409 2.864 ( -1.754 0.000 1.132) 2.088 3.382 ( 0.185 0.000 -0.882) 0.901 3.391 ( 0.525 0.000 -0.395) 0.657 3.481 ( 0.897 0.000 -0.560) 1.058 3.492 ( 1.098 0.000 -1.607) 1.946 3.547 ( -0.308 0.000 1.717) 1.744 3.553 ( 0.534 0.000 1.941) 2.013 3.569 ( -0.608 0.000 0.313) 0.684 3.588 ( -1.405 0.000 -1.778) 2.266 3.589 ( 0.951 0.000 0.211) 0.974 3.617 ( 0.408 0.000 0.119) 0.425 3.637 ( 0.946 0.000 1.777) 2.013 3.643 ( 1.007 0.000 1.516) 1.820 3.697 ( 0.111 0.000 -4.663) 4.665 3.710 ( -0.206 0.000 3.700) 3.706 3.735 ( -0.853 0.000 1.298) 1.553 3.759 ( 1.291 0.000 -1.279) 1.817 3.759 ( -0.085 0.000 -0.339) 0.349 3.791 ( -1.463 0.000 -4.055) 4.311 3.800 ( 0.129 0.000 -0.134) 0.186 3.848 ( -0.734 0.000 -0.838) 1.114 3.892 ( -5.480 0.000 1.915) 5.805 4.022 ( -6.715 0.000 4.924) 8.327 4.106 ( 0.767 0.000 -4.801) 4.862 4.112 ( 0.307 0.000 -3.147) 3.162 4.822 ( 0.045 0.000 0.098) 0.108 4.881 ( 0.506 0.000 2.941) 2.984 4.919 ( -2.359 0.000 -0.232) 2.370 4.995 ( 1.127 0.000 -1.705) 2.044 5.083 ( 2.588 0.000 -1.743) 3.120 5.104 ( -8.585 0.000 -2.544) 8.954 5.150 ( 0.452 0.000 -4.564) 4.586 5.226 ( 0.561 0.000 1.155) 1.284 5.259 ( -3.581 0.000 3.165) 4.779 5.373 ( -3.754 0.000 1.396) 4.005 5.376 ( -2.696 0.000 -2.736) 3.841 5.528 ( -4.388 0.000 -3.108) 5.378 ======================= Grid point 24 (12/32) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 1.937 0.000 0.503) 2.001 0.537 ( 3.169 0.000 1.520) 3.514 0.566 ( -2.776 0.000 1.590) 3.199 0.593 ( 1.836 0.000 2.771) 3.325 0.598 ( -2.116 0.000 1.816) 2.788 0.620 ( 0.456 0.000 2.336) 2.380 0.630 ( 2.609 0.000 0.593) 2.676 0.645 ( 1.375 0.000 0.653) 1.522 0.665 ( 1.339 0.000 -1.097) 1.731 0.692 ( -2.293 0.000 1.245) 2.609 0.695 ( -0.165 0.000 -0.480) 0.508 0.706 ( 1.846 0.000 -2.161) 2.842 0.727 ( 3.190 0.000 -0.347) 3.209 0.760 ( 2.869 0.000 0.563) 2.924 0.792 ( -3.864 0.000 1.001) 3.992 0.824 ( -1.298 0.000 -1.876) 2.281 0.831 ( -3.537 0.000 -2.133) 4.130 0.864 ( -3.804 0.000 -1.017) 3.938 0.888 ( 2.356 0.000 0.911) 2.526 0.922 ( 3.689 0.000 0.155) 3.692 0.928 ( 1.922 0.000 -0.725) 2.055 0.956 ( 4.981 0.000 -0.267) 4.988 0.983 ( 1.993 0.000 -0.628) 2.090 1.000 ( -3.643 0.000 -0.401) 3.665 1.003 ( -2.558 0.000 -2.423) 3.523 1.008 ( 0.070 0.000 1.170) 1.172 1.029 ( 3.577 0.000 -1.360) 3.827 1.089 ( -3.449 0.000 0.038) 3.450 1.103 ( -3.595 0.000 0.716) 3.665 1.108 ( -3.312 0.000 -1.617) 3.686 1.155 ( 4.493 0.000 -0.988) 4.601 1.200 ( 3.061 0.000 -2.915) 4.227 1.215 ( 2.910 0.000 -1.140) 3.126 1.235 ( -1.469 0.000 -1.809) 2.331 1.261 ( -1.179 0.000 -1.115) 1.622 1.265 ( 0.311 0.000 -0.091) 0.324 1.302 ( -0.912 0.000 -5.493) 5.568 1.313 ( -3.392 0.000 -0.200) 3.398 1.339 ( -3.018 0.000 -3.257) 4.440 1.344 ( -3.062 0.000 -2.998) 4.285 1.479 ( 7.686 0.000 0.102) 7.687 1.579 ( 0.350 0.000 6.320) 6.330 1.605 ( 10.467 0.000 6.671) 12.413 1.643 ( -0.158 0.000 -2.953) 2.957 1.648 ( 5.085 0.000 4.983) 7.120 1.751 ( -8.594 0.000 -2.633) 8.988 1.765 ( -6.216 0.000 2.304) 6.629 1.823 ( -6.370 0.000 3.989) 7.517 1.976 ( -0.020 0.000 -3.783) 3.783 1.987 ( -0.479 0.000 -1.823) 1.885 1.994 ( 1.559 0.000 -2.623) 3.052 2.015 ( -0.618 0.000 -1.198) 1.348 2.036 ( 7.744 0.000 -0.463) 7.757 2.133 ( -1.705 0.000 -0.814) 1.889 2.168 ( 4.054 0.000 -0.928) 4.159 2.260 ( -4.775 0.000 -5.813) 7.523 2.302 ( 3.847 0.000 2.157) 4.411 2.306 ( 0.820 0.000 1.511) 1.719 2.328 ( -0.466 0.000 2.013) 2.067 2.339 ( 1.890 0.000 -1.074) 2.174 2.375 ( 0.140 0.000 1.242) 1.250 2.389 ( 4.555 0.000 0.395) 4.572 2.432 ( 3.988 0.000 1.215) 4.169 2.487 ( -11.211 0.000 -0.889) 11.246 2.492 ( -4.131 0.000 3.918) 5.693 2.528 ( -3.432 0.000 5.038) 6.096 2.572 ( 5.500 0.000 0.811) 5.559 2.687 ( -5.498 0.000 3.433) 6.482 2.740 ( 3.815 0.000 1.384) 4.058 2.781 ( 4.642 0.000 1.696) 4.942 2.812 ( -3.282 0.000 2.159) 3.929 2.839 ( -0.904 0.000 3.309) 3.430 3.388 ( 0.512 0.000 -1.399) 1.490 3.396 ( -0.099 0.000 -1.079) 1.083 3.491 ( 0.201 0.000 -0.288) 0.351 3.497 ( -0.357 0.000 -1.412) 1.457 3.555 ( 0.744 0.000 0.332) 0.815 3.557 ( 0.204 0.000 1.338) 1.353 3.563 ( -0.125 0.000 0.518) 0.533 3.566 ( -0.599 0.000 -0.213) 0.636 3.591 ( 0.350 0.000 0.460) 0.577 3.631 ( 1.436 0.000 1.419) 2.019 3.635 ( -3.403 0.000 -1.688) 3.798 3.665 ( -0.138 0.000 -0.362) 0.388 3.685 ( -0.174 0.000 4.458) 4.461 3.709 ( 2.061 0.000 -0.878) 2.240 3.715 ( -1.487 0.000 2.866) 3.229 3.738 ( -1.080 0.000 -1.218) 1.628 3.784 ( 1.076 0.000 -1.875) 2.162 3.785 ( 1.355 0.000 0.205) 1.371 3.798 ( -0.364 0.000 -1.597) 1.638 3.827 ( -2.088 0.000 1.063) 2.343 3.852 ( 1.099 0.000 -0.479) 1.199 3.906 ( -4.478 0.000 2.448) 5.104 4.123 ( 0.692 0.000 -6.554) 6.590 4.125 ( 0.503 0.000 -6.187) 6.208 4.837 ( 1.545 0.000 0.330) 1.580 4.872 ( -1.528 0.000 1.791) 2.354 4.893 ( 0.298 0.000 0.313) 0.432 4.950 ( -5.655 0.000 -0.556) 5.683 5.029 ( 2.783 0.000 -0.812) 2.899 5.102 ( -4.226 0.000 -1.566) 4.507 5.134 ( 2.385 0.000 1.361) 2.746 5.187 ( -3.066 0.000 3.916) 4.974 5.251 ( 2.090 0.000 -0.945) 2.294 5.305 ( -3.125 0.000 -0.975) 3.274 5.389 ( 2.646 0.000 -7.854) 8.288 5.451 ( -3.540 0.000 -6.192) 7.132 ======================= Grid point 28 (13/32) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.279 ( 0.000 -9.970 9.469) 13.750 0.279 ( 0.000 9.970 9.469) 13.750 0.331 ( 0.000 -7.123 6.715) 9.789 0.331 ( 0.000 7.123 6.715) 9.789 0.459 ( 0.000 -0.430 2.592) 2.627 0.459 ( 0.000 0.430 2.592) 2.627 0.536 ( 0.000 -0.016 2.533) 2.534 0.536 ( 0.000 0.016 2.533) 2.534 0.612 ( 0.000 -0.351 4.445) 4.458 0.612 ( 0.000 0.351 4.445) 4.458 0.673 ( 0.000 -6.216 11.881) 13.409 0.673 ( 0.000 6.216 11.881) 13.409 0.740 ( 0.000 -0.903 -2.410) 2.574 0.740 ( 0.000 0.903 -2.410) 2.574 0.838 ( 0.000 -1.028 -1.946) 2.201 0.838 ( 0.000 1.028 -1.946) 2.201 0.904 ( 0.000 -2.794 -3.523) 4.496 0.904 ( 0.000 2.794 -3.523) 4.496 0.943 ( 0.000 -0.668 1.205) 1.378 0.943 ( 0.000 0.668 1.205) 1.378 0.954 ( 0.000 -1.515 -2.807) 3.189 0.954 ( 0.000 1.515 -2.807) 3.189 0.999 ( 0.000 -0.071 0.949) 0.952 0.999 ( 0.000 0.071 0.949) 0.952 1.011 ( 0.000 -1.226 -0.248) 1.251 1.011 ( 0.000 1.226 -0.248) 1.251 1.047 ( 0.000 -0.341 0.426) 0.545 1.047 ( 0.000 0.341 0.426) 0.545 1.088 ( 0.000 -0.878 1.314) 1.581 1.088 ( 0.000 0.878 1.314) 1.581 1.133 ( 0.000 -0.096 0.954) 0.959 1.133 ( 0.000 0.096 0.954) 0.959 1.161 ( 0.000 -0.934 3.850) 3.962 1.161 ( 0.000 0.934 3.850) 3.962 1.253 ( 0.000 -3.470 0.763) 3.552 1.253 ( 0.000 3.470 0.763) 3.552 1.314 ( 0.000 -2.998 2.301) 3.779 1.314 ( 0.000 2.998 2.301) 3.779 1.324 ( 0.000 -1.547 2.241) 2.723 1.324 ( 0.000 1.547 2.241) 2.723 1.474 ( 0.000 -8.230 -1.510) 8.367 1.474 ( 0.000 8.230 -1.510) 8.367 1.591 ( 0.000 -8.961 -9.230) 12.864 1.591 ( 0.000 8.961 -9.230) 12.864 1.612 ( 0.000 -9.134 -4.778) 10.309 1.612 ( 0.000 9.134 -4.778) 10.309 1.898 ( 0.000 -13.121 1.740) 13.236 1.898 ( 0.000 13.121 1.740) 13.236 2.056 ( 0.000 -3.670 -0.749) 3.745 2.056 ( 0.000 3.670 -0.749) 3.745 2.082 ( 0.000 -0.765 -1.025) 1.279 2.082 ( 0.000 0.765 -1.025) 1.279 2.098 ( 0.000 -0.010 -1.787) 1.787 2.098 ( 0.000 0.010 -1.787) 1.787 2.198 ( 0.000 -2.007 2.875) 3.506 2.198 ( 0.000 2.007 2.875) 3.506 2.211 ( 0.000 -2.941 2.901) 4.131 2.211 ( 0.000 2.941 2.901) 4.131 2.364 ( 0.000 -0.995 2.585) 2.770 2.364 ( 0.000 0.995 2.585) 2.770 2.382 ( 0.000 -0.569 3.110) 3.162 2.382 ( 0.000 0.569 3.110) 3.162 2.417 ( 0.000 -1.277 -7.266) 7.377 2.417 ( 0.000 1.277 -7.266) 7.377 2.606 ( 0.000 -7.740 -1.134) 7.822 2.606 ( 0.000 7.740 -1.134) 7.822 2.635 ( 0.000 -0.251 0.418) 0.488 2.635 ( 0.000 0.251 0.418) 0.488 2.696 ( 0.000 -3.320 -3.343) 4.712 2.696 ( 0.000 3.320 -3.343) 4.712 2.972 ( 0.000 -5.576 -3.013) 6.338 2.972 ( 0.000 5.576 -3.013) 6.338 3.375 ( 0.000 -0.189 0.809) 0.831 3.375 ( 0.000 0.189 0.809) 0.831 3.457 ( 0.000 -0.747 -1.324) 1.520 3.457 ( 0.000 0.747 -1.324) 1.520 3.528 ( 0.000 -0.637 -0.279) 0.695 3.528 ( 0.000 0.637 -0.279) 0.695 3.550 ( 0.000 -1.080 -0.825) 1.359 3.550 ( 0.000 1.080 -0.825) 1.359 3.585 ( 0.000 -0.445 1.233) 1.311 3.585 ( 0.000 0.445 1.233) 1.311 3.654 ( 0.000 -0.069 -2.108) 2.109 3.654 ( 0.000 0.069 -2.108) 2.109 3.698 ( 0.000 -0.110 -0.600) 0.611 3.698 ( 0.000 0.110 -0.600) 0.611 3.733 ( 0.000 -1.734 0.018) 1.734 3.733 ( 0.000 1.734 0.018) 1.734 3.785 ( 0.000 -0.191 2.663) 2.670 3.785 ( 0.000 0.191 2.663) 2.670 3.833 ( 0.000 -0.000 -3.037) 3.037 3.833 ( 0.000 0.000 -3.037) 3.037 4.139 ( 0.000 -1.641 2.024) 2.606 4.139 ( 0.000 1.641 2.024) 2.606 4.175 ( 0.000 -4.038 4.337) 5.926 4.175 ( 0.000 4.038 4.337) 5.926 4.884 ( 0.000 -1.497 -3.200) 3.533 4.884 ( 0.000 1.497 -3.200) 3.533 4.917 ( 0.000 -0.823 -1.442) 1.660 4.917 ( 0.000 0.823 -1.442) 1.660 5.010 ( 0.000 -1.505 -3.767) 4.056 5.010 ( 0.000 1.505 -3.767) 4.056 5.234 ( 0.000 -7.931 -2.777) 8.403 5.234 ( 0.000 7.931 -2.777) 8.403 5.433 ( 0.000 -3.134 4.479) 5.467 5.433 ( 0.000 3.134 4.479) 5.467 5.641 ( 0.000 -7.404 4.159) 8.492 5.641 ( 0.000 7.404 4.159) 8.492 ======================= Grid point 30 (14/32) ======================= q-point: ( 0.14 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 6.852 -0.000 5.850) 9.009 0.359 ( 4.323 0.000 5.926) 7.336 0.391 ( 5.109 -0.000 5.575) 7.562 0.409 ( 6.715 0.000 7.916) 10.380 0.484 ( 4.869 0.000 0.370) 4.883 0.523 ( 3.638 0.000 0.584) 3.684 0.571 ( 3.255 0.000 1.100) 3.436 0.574 ( 2.693 0.000 0.136) 2.696 0.611 ( 1.936 0.000 3.059) 3.620 0.691 ( 2.973 0.000 3.132) 4.319 0.703 ( 3.561 -0.000 7.456) 8.263 0.706 ( 1.492 0.000 2.579) 2.980 0.760 ( 1.812 0.000 -1.618) 2.430 0.764 ( -0.962 -0.000 -0.523) 1.095 0.780 ( -3.056 0.000 1.122) 3.256 0.798 ( 0.514 0.000 0.478) 0.702 0.864 ( -4.035 0.000 -1.539) 4.319 0.879 ( -2.768 -0.000 1.888) 3.351 0.896 ( -4.349 -0.000 2.117) 4.837 0.926 ( -4.943 0.000 2.203) 5.412 0.948 ( 1.672 0.000 -1.637) 2.340 0.963 ( 1.461 0.000 -4.513) 4.744 0.984 ( -0.644 0.000 -1.974) 2.077 1.018 ( -0.030 -0.000 0.190) 0.192 1.020 ( 0.839 0.000 -0.353) 0.911 1.045 ( 1.882 0.000 -1.091) 2.175 1.064 ( 2.313 0.000 -1.119) 2.569 1.069 ( 3.092 0.000 -1.560) 3.463 1.099 ( 0.267 -0.000 3.225) 3.236 1.114 ( 1.779 -0.000 2.408) 2.994 1.129 ( 0.097 0.000 4.786) 4.787 1.141 ( 0.041 0.000 -1.374) 1.374 1.144 ( 0.749 0.000 2.090) 2.220 1.209 ( -0.323 0.000 0.834) 0.894 1.241 ( -0.433 -0.000 -1.002) 1.092 1.243 ( 4.135 0.000 1.772) 4.499 1.271 ( 0.073 0.000 -0.706) 0.710 1.281 ( -2.430 -0.000 -1.003) 2.629 1.358 ( 2.452 0.000 4.125) 4.799 1.368 ( 0.606 0.000 5.772) 5.804 1.463 ( -6.885 0.000 -2.859) 7.455 1.524 ( -1.196 -0.000 -5.172) 5.309 1.551 ( 6.135 0.000 -5.700) 8.374 1.583 ( -0.833 0.000 -5.741) 5.801 1.673 ( 5.835 -0.000 -5.202) 7.817 1.674 ( 4.514 0.000 -3.883) 5.954 1.800 ( -6.042 0.000 3.766) 7.120 1.933 ( 1.086 0.000 2.327) 2.568 1.980 ( -0.674 0.000 -4.660) 4.709 2.032 ( -3.575 0.000 -1.560) 3.901 2.063 ( -3.422 0.000 -0.060) 3.423 2.070 ( -7.683 0.000 -4.701) 9.007 2.105 ( -0.323 -0.000 0.953) 1.006 2.105 ( 0.663 0.000 -1.213) 1.383 2.166 ( -1.723 0.000 4.916) 5.210 2.186 ( 0.619 0.000 4.520) 4.562 2.233 ( 3.982 -0.000 2.545) 4.726 2.254 ( 1.405 0.000 -1.869) 2.338 2.333 ( -1.442 0.000 2.260) 2.680 2.342 ( -2.943 -0.000 4.099) 5.046 2.348 ( 3.851 0.000 6.677) 7.708 2.421 ( 1.960 0.000 -5.683) 6.012 2.437 ( 1.821 0.000 -3.132) 3.623 2.473 ( 0.061 0.000 -1.360) 1.361 2.530 ( -3.614 0.000 -0.875) 3.718 2.537 ( -3.874 0.000 -1.931) 4.328 2.655 ( 2.318 0.000 -5.738) 6.188 2.684 ( 1.747 0.000 1.256) 2.152 2.728 ( 2.990 -0.000 2.652) 3.997 2.768 ( 3.180 0.000 0.236) 3.189 2.909 ( -5.662 0.000 -2.016) 6.010 2.913 ( -4.876 -0.000 -1.983) 5.264 3.377 ( 0.380 0.000 0.540) 0.660 3.379 ( 0.249 0.000 -0.097) 0.267 3.465 ( 0.668 0.000 -1.794) 1.914 3.467 ( 1.198 0.000 -1.141) 1.654 3.531 ( 0.784 0.000 0.595) 0.984 3.543 ( 1.581 0.000 0.933) 1.836 3.558 ( 0.634 -0.000 1.298) 1.445 3.575 ( -0.183 0.000 -0.516) 0.548 3.582 ( 0.880 0.000 -0.608) 1.069 3.595 ( 0.579 0.000 1.396) 1.511 3.662 ( -0.275 -0.000 -0.403) 0.487 3.667 ( 0.259 0.000 -2.193) 2.209 3.695 ( 1.694 0.000 -3.324) 3.731 3.703 ( -0.878 0.000 2.750) 2.887 3.730 ( 0.918 0.000 -2.605) 2.762 3.747 ( 0.087 0.000 0.802) 0.807 3.765 ( -0.644 0.000 2.078) 2.176 3.785 ( -1.132 0.000 0.154) 1.143 3.816 ( -0.205 0.000 -1.914) 1.925 3.847 ( 0.280 0.000 -1.688) 1.711 4.021 ( -7.278 0.000 2.605) 7.730 4.126 ( -2.986 0.000 -0.330) 3.004 4.132 ( -2.413 0.000 -1.035) 2.626 4.142 ( -3.434 0.000 6.992) 7.790 4.831 ( -1.303 0.000 -0.034) 1.304 4.869 ( -0.781 0.000 1.228) 1.455 4.963 ( 1.426 0.000 -0.565) 1.534 4.970 ( -0.028 0.000 -2.723) 2.723 4.997 ( 5.636 0.000 -4.999) 7.533 5.137 ( 5.510 0.000 -4.896) 7.371 5.194 ( -3.331 0.000 -3.580) 4.889 5.213 ( -2.043 -0.000 -3.041) 3.664 5.361 ( -5.904 0.000 4.481) 7.412 5.404 ( -3.270 -0.000 4.668) 5.700 5.547 ( -6.351 0.000 2.781) 6.933 5.597 ( -4.363 -0.000 2.010) 4.804 ======================= Grid point 32 (15/32) ======================= q-point: ( 0.29 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 4.451 -0.000 3.458) 5.636 0.460 ( 4.768 0.000 0.767) 4.829 0.510 ( 6.521 0.000 2.554) 7.003 0.537 ( 4.748 0.000 2.385) 5.314 0.566 ( 2.854 -0.000 0.051) 2.854 0.597 ( 2.766 0.000 -3.106) 4.159 0.632 ( 2.307 0.000 -0.240) 2.319 0.634 ( 1.718 0.000 2.374) 2.930 0.658 ( -0.606 -0.000 2.155) 2.239 0.688 ( -0.094 0.000 1.564) 1.566 0.704 ( -0.569 -0.000 3.627) 3.672 0.711 ( 1.863 0.000 1.878) 2.645 0.736 ( -0.879 0.000 -2.368) 2.526 0.751 ( -3.402 0.000 1.735) 3.819 0.797 ( -2.389 0.000 0.516) 2.444 0.814 ( 4.712 -0.000 0.719) 4.766 0.835 ( -1.721 0.000 1.263) 2.135 0.848 ( 4.334 0.000 0.468) 4.359 0.883 ( 0.086 0.000 0.685) 0.690 0.886 ( 0.789 -0.000 -0.491) 0.929 0.949 ( -3.700 -0.000 -1.303) 3.923 0.949 ( 1.162 0.000 -2.253) 2.535 0.956 ( -1.994 0.000 0.670) 2.104 0.976 ( -1.812 0.000 -0.712) 1.947 1.027 ( -0.089 -0.000 -1.103) 1.107 1.040 ( -1.581 0.000 -0.125) 1.586 1.077 ( -1.817 0.000 0.756) 1.968 1.120 ( 0.409 0.000 -2.807) 2.837 1.133 ( 0.485 0.000 2.251) 2.302 1.140 ( 1.790 0.000 0.438) 1.843 1.153 ( 0.673 0.000 -0.097) 0.680 1.155 ( 3.343 -0.000 -1.277) 3.579 1.168 ( -0.591 0.000 1.403) 1.522 1.239 ( 1.637 -0.000 -1.714) 2.371 1.258 ( 2.745 0.000 -5.343) 6.007 1.266 ( 1.339 -0.000 -1.615) 2.098 1.270 ( -2.956 0.000 -2.058) 3.602 1.316 ( -3.938 -0.000 -0.581) 3.981 1.327 ( 3.090 0.000 -2.225) 3.808 1.403 ( 2.107 0.000 4.746) 5.193 1.411 ( 1.764 -0.000 3.664) 4.067 1.447 ( 1.356 -0.000 2.075) 2.479 1.583 ( -6.871 0.000 -2.949) 7.477 1.639 ( 2.652 -0.000 -3.331) 4.258 1.669 ( 3.443 0.000 0.343) 3.460 1.799 ( 4.972 -0.000 -1.603) 5.224 1.854 ( 3.573 0.000 0.221) 3.580 1.875 ( -6.790 0.000 -2.158) 7.125 1.954 ( -1.482 0.000 -0.660) 1.623 1.956 ( -2.810 -0.000 -0.660) 2.887 1.972 ( 0.782 -0.000 -2.072) 2.215 1.999 ( -0.727 0.000 -2.095) 2.218 2.072 ( -2.765 0.000 1.644) 3.217 2.082 ( -2.330 -0.000 3.665) 4.343 2.182 ( 2.522 -0.000 -1.336) 2.854 2.206 ( 0.875 0.000 0.051) 0.876 2.264 ( 0.410 0.000 1.793) 1.839 2.297 ( -0.555 0.000 1.568) 1.663 2.304 ( 0.014 -0.000 0.659) 0.659 2.323 ( 3.160 0.000 5.182) 6.069 2.414 ( -1.888 0.000 -0.525) 1.960 2.446 ( -1.986 0.000 -0.621) 2.081 2.461 ( -2.319 -0.000 -3.469) 4.172 2.470 ( 4.297 0.000 3.547) 5.571 2.490 ( 2.730 0.000 -1.107) 2.946 2.511 ( 2.256 0.000 -1.187) 2.549 2.665 ( -4.221 0.000 0.410) 4.240 2.680 ( -7.073 -0.000 1.126) 7.162 2.735 ( 4.204 -0.000 -0.908) 4.301 2.802 ( -3.487 -0.000 0.930) 3.609 2.821 ( 0.233 0.000 3.519) 3.527 2.847 ( -0.384 0.000 1.757) 1.798 3.385 ( 0.291 -0.000 -0.295) 0.414 3.387 ( 0.557 0.000 -0.904) 1.062 3.480 ( 0.827 0.000 -1.005) 1.302 3.494 ( 0.818 0.000 -1.000) 1.292 3.551 ( -0.192 0.000 2.170) 2.178 3.559 ( 1.330 0.000 1.585) 2.069 3.559 ( 0.133 -0.000 0.745) 0.756 3.589 ( -0.450 0.000 -1.299) 1.375 3.596 ( 1.959 0.000 -0.629) 2.058 3.609 ( 0.819 0.000 0.640) 1.040 3.630 ( -2.177 0.000 -0.220) 2.188 3.663 ( 0.288 0.000 -0.141) 0.321 3.703 ( -0.295 0.000 4.416) 4.426 3.716 ( -0.846 0.000 -5.348) 5.415 3.732 ( -1.466 0.000 2.053) 2.523 3.738 ( 0.422 0.000 -1.934) 1.979 3.765 ( 0.114 0.000 -0.325) 0.344 3.768 ( 0.558 0.000 -0.180) 0.586 3.818 ( 0.202 0.000 -1.140) 1.157 3.843 ( -0.731 -0.000 -1.228) 1.429 3.890 ( -5.038 0.000 2.170) 5.486 4.019 ( -6.584 0.000 4.720) 8.101 4.113 ( 0.277 0.000 -4.931) 4.939 4.114 ( 0.202 -0.000 -3.209) 3.216 4.822 ( 0.441 0.000 0.620) 0.761 4.873 ( 0.372 0.000 2.787) 2.812 4.956 ( -2.214 0.000 -0.577) 2.288 4.964 ( -0.970 -0.000 -2.248) 2.448 5.083 ( 3.131 0.000 -1.664) 3.546 5.113 ( -3.605 0.000 -2.462) 4.365 5.157 ( -4.626 0.000 -4.091) 6.175 5.216 ( 1.660 0.000 0.383) 1.703 5.251 ( -2.860 0.000 3.291) 4.360 5.328 ( -3.524 0.000 1.808) 3.961 5.442 ( -3.815 0.000 -3.324) 5.060 5.511 ( -4.018 -0.000 -2.303) 4.631 ======================= Grid point 34 (16/32) ======================= q-point: ( 0.43 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 3.358 -0.000 1.177) 3.558 0.527 ( 2.521 0.000 0.447) 2.560 0.576 ( -2.424 -0.000 1.901) 3.080 0.580 ( -2.629 0.000 1.644) 3.101 0.611 ( 4.045 0.000 0.843) 4.132 0.617 ( 3.172 -0.000 1.301) 3.428 0.631 ( -0.341 0.000 0.536) 0.636 0.646 ( -0.017 0.000 1.412) 1.412 0.647 ( 0.676 -0.000 1.089) 1.282 0.693 ( -1.810 0.000 -3.102) 3.592 0.704 ( 0.518 0.000 1.350) 1.446 0.729 ( 1.847 0.000 0.171) 1.855 0.751 ( 1.235 -0.000 -0.792) 1.467 0.786 ( -0.851 -0.000 0.333) 0.914 0.790 ( -0.511 -0.000 0.735) 0.895 0.794 ( 3.167 0.000 0.177) 3.172 0.838 ( 0.061 -0.000 -2.887) 2.888 0.841 ( -3.849 0.000 -1.299) 4.062 0.867 ( -3.490 0.000 0.137) 3.493 0.897 ( -0.328 0.000 0.802) 0.866 0.957 ( 4.859 0.000 -0.715) 4.912 0.966 ( 0.726 0.000 -0.090) 0.731 0.974 ( 3.070 -0.000 -0.555) 3.119 1.003 ( 1.268 -0.000 -1.134) 1.701 1.006 ( -2.322 0.000 -0.936) 2.503 1.021 ( 2.190 0.000 -1.853) 2.869 1.040 ( -0.852 0.000 -0.135) 0.863 1.088 ( -3.767 -0.000 0.578) 3.811 1.094 ( -2.469 0.000 -2.561) 3.557 1.100 ( -3.212 -0.000 0.036) 3.212 1.132 ( -0.041 -0.000 -0.605) 0.606 1.177 ( -4.265 0.000 -1.023) 4.386 1.209 ( 2.469 0.000 0.148) 2.473 1.218 ( 1.729 0.000 -0.548) 1.814 1.288 ( 0.726 0.000 -2.214) 2.330 1.289 ( 1.457 -0.000 -0.100) 1.460 1.294 ( 1.240 0.000 -1.420) 1.885 1.353 ( 2.497 0.000 -4.857) 5.461 1.354 ( -4.387 0.000 -3.532) 5.632 1.368 ( 7.414 -0.000 -1.170) 7.505 1.428 ( -2.089 0.000 -0.361) 2.120 1.517 ( -4.870 -0.000 2.149) 5.324 1.566 ( 4.679 0.000 -2.241) 5.188 1.675 ( -4.776 -0.000 1.704) 5.071 1.682 ( 7.058 0.000 8.272) 10.874 1.733 ( 1.186 0.000 4.745) 4.891 1.816 ( -3.868 -0.000 0.766) 3.943 1.841 ( -5.792 0.000 4.668) 7.439 1.969 ( 2.330 0.000 -4.981) 5.499 1.992 ( -0.386 0.000 -2.448) 2.478 1.999 ( 0.641 -0.000 -2.144) 2.237 2.010 ( 0.825 0.000 -1.536) 1.744 2.049 ( 1.653 0.000 -4.266) 4.575 2.052 ( 0.705 -0.000 -1.650) 1.794 2.243 ( 4.564 -0.000 3.928) 6.022 2.258 ( 5.589 0.000 -0.583) 5.619 2.295 ( 1.980 0.000 0.126) 1.984 2.317 ( -1.090 0.000 -2.110) 2.375 2.320 ( 1.777 -0.000 -0.738) 1.925 2.331 ( 1.991 0.000 1.728) 2.637 2.364 ( -1.979 -0.000 0.949) 2.194 2.370 ( -4.116 0.000 -3.801) 5.602 2.436 ( -8.604 0.000 2.295) 8.905 2.473 ( -8.227 0.000 2.894) 8.721 2.498 ( 3.190 0.000 2.128) 3.834 2.528 ( 0.643 0.000 5.635) 5.671 2.619 ( 4.715 -0.000 1.116) 4.845 2.658 ( 4.277 0.000 0.409) 4.296 2.722 ( -4.139 -0.000 2.900) 5.054 2.760 ( -4.798 0.000 2.829) 5.570 2.826 ( 3.198 0.000 1.617) 3.583 2.861 ( -0.175 0.000 3.222) 3.227 3.390 ( 0.331 -0.000 -1.168) 1.214 3.395 ( 0.052 0.000 -1.370) 1.371 3.492 ( 0.204 0.000 -0.707) 0.736 3.493 ( -0.243 0.000 -0.622) 0.667 3.546 ( -0.269 0.000 0.840) 0.882 3.556 ( -1.615 0.000 -1.352) 2.107 3.567 ( 0.688 0.000 1.057) 1.261 3.582 ( -0.068 -0.000 0.852) 0.855 3.605 ( 0.581 0.000 0.157) 0.601 3.631 ( 1.833 -0.000 0.547) 1.913 3.639 ( -2.868 0.000 0.002) 2.868 3.649 ( 1.452 0.000 0.114) 1.457 3.689 ( -0.611 0.000 4.437) 4.479 3.702 ( 0.880 0.000 -1.521) 1.757 3.713 ( -0.385 0.000 2.887) 2.913 3.739 ( -0.621 0.000 -1.462) 1.588 3.777 ( 0.787 0.000 -1.853) 2.013 3.784 ( 0.858 0.000 -0.610) 1.052 3.811 ( -1.138 0.000 1.041) 1.543 3.814 ( -2.049 -0.000 -0.887) 2.233 3.854 ( 1.215 0.000 -0.558) 1.337 3.907 ( -4.241 0.000 2.385) 4.866 4.125 ( 0.521 0.000 -6.343) 6.364 4.125 ( 0.488 0.000 -5.934) 5.954 4.849 ( 1.987 0.000 0.349) 2.017 4.867 ( -0.545 0.000 0.743) 0.921 4.905 ( -1.592 0.000 -0.277) 1.616 4.933 ( -2.556 0.000 0.909) 2.713 5.062 ( -1.509 0.000 -0.696) 1.662 5.064 ( -2.495 0.000 -1.560) 2.943 5.135 ( 2.504 0.000 1.353) 2.847 5.192 ( -3.037 0.000 3.988) 5.013 5.255 ( 1.792 0.000 -1.090) 2.098 5.291 ( -1.357 0.000 -1.409) 1.956 5.406 ( 0.359 0.000 -7.618) 7.627 5.443 ( -2.863 -0.000 -6.018) 6.665 ======================= Grid point 42 (17/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 0.000 0.000 8.204) 8.204 0.433 ( 0.000 0.000 9.296) 9.296 0.473 ( 0.000 0.000 1.236) 1.236 0.481 ( 0.000 0.000 1.640) 1.640 0.548 ( 0.000 0.000 0.502) 0.502 0.573 ( 0.000 0.000 1.850) 1.850 0.584 ( 0.000 0.000 1.630) 1.630 0.591 ( 0.000 0.000 3.880) 3.880 0.608 ( 0.000 0.000 2.136) 2.136 0.623 ( 0.000 0.000 0.689) 0.689 0.716 ( 0.000 0.000 0.141) 0.141 0.738 ( 0.000 0.000 5.792) 5.792 0.774 ( 0.000 0.000 -3.571) 3.571 0.775 ( 0.000 0.000 -2.558) 2.558 0.799 ( 0.000 0.000 -1.468) 1.468 0.802 ( 0.000 0.000 -1.471) 1.471 0.846 ( 0.000 0.000 0.632) 0.632 0.894 ( 0.000 0.000 0.411) 0.411 0.928 ( 0.000 0.000 -3.626) 3.626 0.972 ( 0.000 0.000 -3.749) 3.749 0.991 ( 0.000 0.000 0.293) 0.293 0.997 ( 0.000 0.000 1.614) 1.614 1.000 ( 0.000 0.000 3.549) 3.549 1.002 ( 0.000 0.000 -2.015) 2.015 1.034 ( 0.000 0.000 1.814) 1.814 1.047 ( 0.000 0.000 0.389) 0.389 1.060 ( 0.000 0.000 3.221) 3.221 1.078 ( 0.000 0.000 0.373) 0.373 1.079 ( 0.000 0.000 0.473) 0.473 1.134 ( 0.000 0.000 -0.844) 0.844 1.139 ( 0.000 0.000 -4.281) 4.281 1.154 ( 0.000 0.000 4.093) 4.093 1.169 ( 0.000 0.000 -3.009) 3.009 1.176 ( 0.000 0.000 -1.723) 1.723 1.205 ( 0.000 0.000 -3.493) 3.493 1.219 ( 0.000 0.000 -0.883) 0.883 1.275 ( 0.000 0.000 8.436) 8.436 1.312 ( 0.000 0.000 0.987) 0.987 1.353 ( 0.000 0.000 -1.020) 1.020 1.417 ( 0.000 0.000 -3.113) 3.113 1.527 ( 0.000 0.000 10.045) 10.045 1.534 ( 0.000 0.000 -0.732) 0.732 1.543 ( 0.000 0.000 7.750) 7.750 1.602 ( 0.000 0.000 9.813) 9.813 1.643 ( 0.000 0.000 -6.761) 6.761 1.651 ( 0.000 0.000 8.660) 8.660 1.732 ( 0.000 0.000 7.890) 7.890 1.824 ( 0.000 0.000 -6.433) 6.433 1.957 ( 0.000 0.000 -5.102) 5.102 1.995 ( 0.000 0.000 -4.500) 4.500 2.020 ( 0.000 0.000 -4.080) 4.080 2.115 ( 0.000 0.000 3.619) 3.619 2.120 ( 0.000 0.000 2.286) 2.286 2.131 ( 0.000 0.000 -8.024) 8.024 2.159 ( 0.000 0.000 -0.797) 0.797 2.160 ( 0.000 0.000 -11.653) 11.653 2.210 ( 0.000 0.000 -11.407) 11.407 2.262 ( 0.000 0.000 -1.909) 1.909 2.296 ( 0.000 0.000 -1.887) 1.887 2.340 ( 0.000 0.000 -3.956) 3.956 2.389 ( 0.000 0.000 4.910) 4.910 2.412 ( 0.000 0.000 4.665) 4.665 2.437 ( 0.000 0.000 7.057) 7.057 2.475 ( 0.000 0.000 5.393) 5.393 2.496 ( 0.000 0.000 5.572) 5.572 2.596 ( 0.000 0.000 -2.200) 2.200 2.643 ( 0.000 0.000 -0.539) 0.539 2.658 ( 0.000 0.000 -2.067) 2.067 2.703 ( 0.000 0.000 -5.307) 5.307 2.725 ( 0.000 0.000 -7.396) 7.396 2.745 ( 0.000 0.000 5.383) 5.383 2.963 ( 0.000 0.000 -3.662) 3.662 3.377 ( 0.000 0.000 -0.288) 0.288 3.383 ( 0.000 0.000 1.256) 1.256 3.433 ( 0.000 0.000 -1.379) 1.379 3.439 ( 0.000 0.000 0.246) 0.246 3.504 ( 0.000 0.000 -0.928) 0.928 3.538 ( 0.000 0.000 1.748) 1.748 3.546 ( 0.000 0.000 -0.640) 0.640 3.547 ( 0.000 0.000 -3.654) 3.654 3.594 ( 0.000 0.000 -1.811) 1.811 3.600 ( 0.000 0.000 1.202) 1.202 3.617 ( 0.000 0.000 0.152) 0.152 3.639 ( 0.000 0.000 2.111) 2.111 3.666 ( 0.000 0.000 -1.185) 1.185 3.688 ( 0.000 0.000 -2.235) 2.235 3.697 ( 0.000 0.000 -6.791) 6.791 3.733 ( 0.000 0.000 -1.781) 1.781 3.764 ( 0.000 0.000 1.902) 1.902 3.803 ( 0.000 0.000 2.086) 2.086 3.816 ( 0.000 0.000 1.317) 1.317 3.825 ( 0.000 0.000 -0.892) 0.892 4.151 ( 0.000 0.000 0.949) 0.949 4.225 ( 0.000 0.000 -1.030) 1.030 4.243 ( 0.000 0.000 6.370) 6.370 4.277 ( 0.000 0.000 5.289) 5.289 4.838 ( 0.000 0.000 -2.381) 2.381 4.871 ( 0.000 0.000 -3.066) 3.066 4.877 ( 0.000 0.000 4.090) 4.090 4.909 ( 0.000 0.000 -0.042) 0.042 4.931 ( 0.000 0.000 -2.363) 2.363 5.052 ( 0.000 0.000 0.008) 0.008 5.071 ( 0.000 0.000 -0.141) 0.141 5.188 ( 0.000 0.000 -9.040) 9.040 5.498 ( 0.000 0.000 6.052) 6.052 5.594 ( 0.000 0.000 3.282) 3.282 5.628 ( 0.000 0.000 2.241) 2.241 5.681 ( 0.000 0.000 -3.054) 3.054 ======================= Grid point 43 (18/32) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 2.383 0.000 4.333) 4.945 0.468 ( 1.323 0.000 1.817) 2.248 0.485 ( 1.523 0.000 1.251) 1.971 0.505 ( 3.874 0.000 5.809) 6.982 0.573 ( 0.904 0.000 -1.452) 1.710 0.576 ( 1.472 0.000 1.970) 2.459 0.593 ( 1.155 0.000 1.320) 1.754 0.624 ( 1.128 0.000 4.057) 4.211 0.637 ( 4.694 0.000 1.725) 5.001 0.669 ( 4.457 0.000 2.235) 4.986 0.738 ( 1.702 0.000 -2.296) 2.858 0.755 ( -1.814 0.000 0.085) 1.816 0.760 ( 1.662 0.000 4.915) 5.188 0.795 ( 1.578 0.000 -0.564) 1.676 0.809 ( 0.006 0.000 -0.463) 0.463 0.825 ( -1.553 0.000 -0.572) 1.655 0.831 ( 1.732 0.000 -0.658) 1.852 0.876 ( -2.249 0.000 0.196) 2.257 0.907 ( -0.528 0.000 -2.656) 2.708 0.918 ( -1.932 0.000 0.621) 2.030 0.943 ( -4.620 0.000 0.708) 4.674 0.976 ( -1.545 0.000 2.746) 3.151 0.988 ( -1.852 0.000 1.020) 2.115 1.002 ( -4.190 0.000 2.941) 5.119 1.008 ( 1.568 0.000 -5.274) 5.502 1.040 ( 1.205 0.000 -0.360) 1.258 1.045 ( -1.896 0.000 0.139) 1.901 1.108 ( 2.212 0.000 -3.062) 3.778 1.124 ( 1.360 0.000 -2.306) 2.677 1.132 ( -0.114 0.000 0.540) 0.552 1.140 ( 1.153 0.000 -4.461) 4.607 1.169 ( 2.797 0.000 -1.097) 3.004 1.201 ( -1.657 0.000 -0.670) 1.787 1.205 ( 1.067 0.000 6.073) 6.166 1.210 ( 0.205 0.000 0.471) 0.514 1.246 ( 2.262 0.000 -1.491) 2.709 1.250 ( -4.148 0.000 1.127) 4.298 1.311 ( -6.776 0.000 -2.645) 7.274 1.341 ( -4.904 0.000 0.071) 4.904 1.364 ( 2.758 0.000 -2.312) 3.599 1.405 ( 6.826 0.000 7.602) 10.217 1.501 ( -5.722 0.000 -0.480) 5.742 1.514 ( -3.485 0.000 4.355) 5.578 1.595 ( 4.006 0.000 7.722) 8.700 1.726 ( 1.774 0.000 -2.441) 3.018 1.785 ( 2.901 0.000 2.287) 3.694 1.793 ( 8.015 0.000 7.586) 11.036 1.833 ( 1.910 0.000 -1.604) 2.494 1.923 ( -3.168 0.000 -3.430) 4.669 1.949 ( -5.137 0.000 -2.150) 5.569 2.023 ( 0.328 0.000 -3.394) 3.410 2.097 ( -2.209 0.000 -8.740) 9.015 2.098 ( -2.101 0.000 1.634) 2.662 2.111 ( -1.519 0.000 -3.500) 3.816 2.141 ( 1.671 0.000 2.644) 3.128 2.195 ( 1.927 0.000 2.159) 2.894 2.209 ( 1.933 0.000 -3.762) 4.230 2.284 ( -1.302 0.000 -1.777) 2.203 2.293 ( -2.679 0.000 1.227) 2.946 2.324 ( 2.620 0.000 -3.321) 4.230 2.400 ( 6.471 0.000 -1.089) 6.562 2.438 ( 4.619 0.000 -2.853) 5.429 2.479 ( -1.342 0.000 5.014) 5.190 2.496 ( -4.426 0.000 -2.764) 5.218 2.523 ( -5.778 0.000 -3.529) 6.771 2.524 ( -8.076 0.000 2.090) 8.342 2.575 ( 5.983 0.000 4.309) 7.373 2.605 ( 5.934 0.000 4.302) 7.330 2.775 ( 4.104 0.000 -1.715) 4.448 2.808 ( 3.127 0.000 1.015) 3.287 2.824 ( 4.550 0.000 -3.210) 5.568 2.893 ( -6.794 0.000 -2.973) 7.416 3.380 ( 0.234 0.000 0.248) 0.341 3.389 ( 0.445 0.000 1.528) 1.592 3.435 ( 0.399 0.000 -1.141) 1.209 3.451 ( 0.873 0.000 -0.513) 1.012 3.533 ( 2.626 0.000 -1.026) 2.820 3.536 ( 0.002 0.000 -2.620) 2.620 3.558 ( 1.624 0.000 1.572) 2.260 3.574 ( 2.166 0.000 0.243) 2.180 3.603 ( -0.775 0.000 0.193) 0.799 3.611 ( 0.507 0.000 0.713) 0.874 3.631 ( -1.173 0.000 -0.829) 1.436 3.637 ( 2.926 0.000 -2.221) 3.673 3.662 ( 0.312 0.000 -0.194) 0.367 3.681 ( -0.398 0.000 -1.223) 1.287 3.710 ( 0.791 0.000 -4.173) 4.247 3.730 ( 0.384 0.000 -1.906) 1.944 3.766 ( 0.207 0.000 1.135) 1.154 3.791 ( -1.682 0.000 1.196) 2.064 3.802 ( -0.275 0.000 1.198) 1.229 3.831 ( -0.123 0.000 -1.106) 1.113 4.067 ( -6.959 0.000 1.781) 7.184 4.131 ( -6.865 0.000 -0.031) 6.865 4.195 ( -5.167 0.000 4.271) 6.704 4.231 ( -5.015 0.000 3.638) 6.196 4.855 ( -0.632 0.000 0.709) 0.950 4.881 ( 1.400 0.000 1.428) 2.000 4.901 ( 5.037 0.000 -3.673) 6.234 4.956 ( 1.388 0.000 -0.578) 1.504 4.961 ( 2.399 0.000 0.728) 2.507 5.054 ( 0.332 0.000 -1.855) 1.884 5.080 ( 1.154 0.000 -3.064) 3.274 5.144 ( -3.888 0.000 -7.057) 8.057 5.449 ( -4.663 0.000 5.329) 7.081 5.527 ( -6.077 0.000 2.695) 6.648 5.553 ( -7.078 0.000 1.963) 7.345 5.608 ( -6.462 0.000 -2.231) 6.836 ======================= Grid point 44 (19/32) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 3.705 0.000 0.385) 3.725 0.507 ( 2.773 0.000 -2.262) 3.578 0.542 ( 1.088 0.000 3.567) 3.729 0.552 ( 4.937 0.000 1.315) 5.109 0.610 ( 1.755 0.000 1.006) 2.023 0.615 ( 2.103 0.000 1.923) 2.849 0.630 ( 2.207 0.000 0.736) 2.327 0.679 ( -2.915 0.000 2.168) 3.633 0.698 ( 5.067 0.000 2.097) 5.483 0.711 ( 0.980 0.000 2.318) 2.517 0.748 ( -2.269 0.000 0.454) 2.314 0.758 ( -2.454 0.000 0.879) 2.607 0.771 ( 2.337 0.000 0.203) 2.346 0.779 ( -1.343 0.000 1.391) 1.934 0.807 ( -1.017 0.000 -1.925) 2.177 0.819 ( -0.603 0.000 4.559) 4.599 0.833 ( 1.330 0.000 0.113) 1.334 0.854 ( 1.441 0.000 -3.066) 3.387 0.872 ( -0.757 0.000 2.719) 2.822 0.884 ( -1.938 0.000 -1.717) 2.589 0.915 ( -1.251 0.000 1.741) 2.143 0.955 ( -1.465 0.000 -0.748) 1.645 0.969 ( 0.121 0.000 1.577) 1.582 0.973 ( 1.121 0.000 1.707) 2.042 1.016 ( 1.627 0.000 -3.551) 3.906 1.027 ( -1.785 0.000 -0.417) 1.833 1.064 ( 2.601 0.000 -6.772) 7.254 1.079 ( -5.109 0.000 2.651) 5.756 1.092 ( -4.556 0.000 -0.167) 4.559 1.113 ( -2.000 0.000 -1.894) 2.754 1.136 ( -0.791 0.000 -2.038) 2.187 1.164 ( -0.965 0.000 0.125) 0.973 1.164 ( -2.452 0.000 -0.855) 2.597 1.176 ( -2.112 0.000 0.158) 2.118 1.194 ( 0.878 0.000 -7.186) 7.239 1.217 ( -2.911 0.000 -2.812) 4.048 1.242 ( -0.478 0.000 -1.638) 1.706 1.247 ( -1.946 0.000 -2.163) 2.910 1.333 ( 8.776 0.000 4.074) 9.676 1.426 ( -1.178 0.000 1.180) 1.667 1.444 ( -2.161 0.000 1.860) 2.852 1.553 ( 10.019 0.000 6.270) 11.819 1.622 ( 11.515 0.000 -3.346) 11.991 1.641 ( -1.288 0.000 1.599) 2.053 1.666 ( -4.905 0.000 -4.163) 6.433 1.746 ( -4.886 0.000 -4.713) 6.789 1.803 ( -5.041 0.000 5.063) 7.144 1.858 ( -2.459 0.000 -1.881) 3.096 1.920 ( 4.194 0.000 4.713) 6.309 1.947 ( 4.940 0.000 4.726) 6.836 2.021 ( -1.143 0.000 -1.098) 1.585 2.054 ( -1.379 0.000 3.422) 3.690 2.078 ( 0.008 0.000 -3.947) 3.947 2.089 ( -0.715 0.000 -1.408) 1.580 2.172 ( 0.682 0.000 4.173) 4.228 2.235 ( 1.263 0.000 -2.029) 2.390 2.242 ( 0.752 0.000 -2.144) 2.272 2.288 ( 0.202 0.000 -2.607) 2.614 2.322 ( 1.896 0.000 -3.616) 4.083 2.338 ( -8.387 0.000 -0.259) 8.392 2.387 ( 2.089 0.000 0.879) 2.266 2.399 ( -1.001 0.000 1.687) 1.961 2.431 ( -1.434 0.000 2.973) 3.301 2.434 ( 4.056 0.000 -0.792) 4.132 2.591 ( 7.115 0.000 -1.850) 7.351 2.598 ( 8.866 0.000 -1.025) 8.925 2.682 ( 3.394 0.000 5.049) 6.083 2.683 ( 1.487 0.000 4.399) 4.643 2.712 ( -10.426 0.000 -0.325) 10.431 2.800 ( -2.160 0.000 -0.709) 2.274 2.868 ( 3.093 0.000 0.052) 3.093 2.874 ( 0.257 0.000 -0.610) 0.662 3.384 ( 0.062 0.000 0.844) 0.846 3.394 ( -0.065 0.000 1.382) 1.383 3.446 ( 0.658 0.000 -1.887) 1.998 3.474 ( 1.210 0.000 -1.525) 1.947 3.549 ( 1.106 0.000 -0.196) 1.123 3.565 ( -0.338 0.000 0.358) 0.492 3.584 ( 1.349 0.000 -1.309) 1.880 3.597 ( -0.580 0.000 1.349) 1.469 3.610 ( -0.508 0.000 1.929) 1.994 3.618 ( 0.967 0.000 0.390) 1.042 3.624 ( 2.421 0.000 -0.826) 2.558 3.649 ( -0.538 0.000 -0.185) 0.569 3.666 ( -0.168 0.000 0.412) 0.445 3.713 ( 2.349 0.000 -2.312) 3.296 3.721 ( 0.315 0.000 -1.980) 2.005 3.761 ( 1.690 0.000 -1.318) 2.143 3.764 ( -0.757 0.000 0.245) 0.796 3.769 ( 0.198 0.000 1.166) 1.183 3.789 ( -0.828 0.000 -0.122) 0.837 3.822 ( -0.240 0.000 -1.162) 1.187 3.929 ( -6.184 0.000 1.365) 6.333 4.005 ( -5.152 0.000 -3.994) 6.518 4.083 ( -5.320 0.000 0.927) 5.400 4.098 ( -7.639 0.000 2.280) 7.972 4.841 ( -0.393 0.000 1.855) 1.896 4.937 ( 0.176 0.000 1.246) 1.258 4.937 ( 2.167 0.000 0.793) 2.307 4.966 ( -1.719 0.000 1.653) 2.385 5.017 ( 3.142 0.000 -4.855) 5.783 5.031 ( -3.599 0.000 -3.692) 5.156 5.066 ( 0.435 0.000 -3.611) 3.637 5.146 ( 3.216 0.000 -6.065) 6.864 5.337 ( -5.779 0.000 3.889) 6.965 5.386 ( -8.684 0.000 1.649) 8.840 5.394 ( -6.531 0.000 0.795) 6.579 5.465 ( -7.394 0.000 -2.729) 7.881 ======================= Grid point 45 (20/32) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 3.882 0.000 0.486) 3.912 0.574 ( 3.672 0.000 -1.221) 3.870 0.585 ( 3.614 0.000 0.536) 3.653 0.602 ( -2.478 0.000 1.482) 2.887 0.644 ( 1.612 0.000 1.773) 2.396 0.646 ( -1.056 0.000 -0.815) 1.334 0.650 ( -0.967 0.000 2.137) 2.345 0.666 ( 2.733 0.000 1.943) 3.353 0.684 ( -0.758 0.000 3.039) 3.132 0.686 ( -1.305 0.000 1.564) 2.037 0.718 ( -3.768 0.000 2.324) 4.427 0.745 ( -0.536 0.000 3.990) 4.026 0.760 ( -0.624 0.000 0.588) 0.857 0.763 ( -1.503 0.000 -2.872) 3.241 0.772 ( 2.405 0.000 -0.643) 2.490 0.800 ( -2.318 0.000 1.207) 2.613 0.810 ( -2.118 0.000 2.016) 2.924 0.872 ( -5.055 0.000 0.622) 5.094 0.878 ( 1.731 0.000 -2.294) 2.874 0.906 ( 2.925 0.000 -1.186) 3.157 0.944 ( 5.252 0.000 -0.423) 5.269 0.954 ( 1.267 0.000 -0.355) 1.316 0.955 ( -3.259 0.000 -2.166) 3.913 0.989 ( 2.843 0.000 2.105) 3.537 0.996 ( 1.188 0.000 -1.823) 2.176 1.010 ( -3.641 0.000 1.312) 3.870 1.020 ( 0.397 0.000 -0.294) 0.494 1.052 ( -3.061 0.000 -2.956) 4.256 1.069 ( -0.755 0.000 -2.370) 2.487 1.104 ( -4.338 0.000 -0.641) 4.385 1.112 ( 2.307 0.000 -5.212) 5.699 1.146 ( -0.385 0.000 -4.997) 5.012 1.148 ( 1.682 0.000 -1.274) 2.110 1.179 ( -1.206 0.000 -4.605) 4.760 1.211 ( 4.082 0.000 -1.498) 4.348 1.224 ( 2.716 0.000 -2.167) 3.474 1.238 ( 2.282 0.000 -0.081) 2.284 1.241 ( 0.261 0.000 -2.677) 2.690 1.342 ( -5.296 0.000 3.769) 6.500 1.353 ( -7.230 0.000 4.463) 8.497 1.559 ( 4.396 0.000 1.987) 4.825 1.586 ( 4.860 0.000 0.487) 4.884 1.595 ( 2.840 0.000 -8.662) 9.116 1.628 ( -5.811 0.000 -6.084) 8.413 1.683 ( -3.178 0.000 -3.886) 5.020 1.738 ( -4.892 0.000 8.188) 9.538 1.816 ( 7.847 0.000 7.132) 10.604 1.883 ( 4.011 0.000 -1.807) 4.399 1.980 ( 2.287 0.000 1.247) 2.605 1.999 ( 0.247 0.000 2.448) 2.460 2.024 ( 2.915 0.000 4.754) 5.576 2.042 ( 0.355 0.000 4.191) 4.206 2.065 ( -1.364 0.000 4.503) 4.705 2.102 ( 1.871 0.000 -5.502) 5.811 2.133 ( -5.177 0.000 0.836) 5.245 2.174 ( -5.983 0.000 -1.669) 6.211 2.251 ( 0.749 0.000 -4.194) 4.260 2.262 ( 1.172 0.000 -3.770) 3.948 2.272 ( -1.499 0.000 -5.232) 5.442 2.289 ( -1.840 0.000 -6.011) 6.286 2.382 ( 1.250 0.000 3.014) 3.263 2.487 ( -7.295 0.000 3.564) 8.119 2.504 ( 7.550 0.000 7.092) 10.358 2.558 ( 7.383 0.000 -2.587) 7.823 2.564 ( 6.100 0.000 7.143) 9.394 2.631 ( -4.474 0.000 7.698) 8.904 2.673 ( -2.047 0.000 7.333) 7.613 2.705 ( -6.574 0.000 -2.061) 6.889 2.747 ( 5.246 0.000 -1.190) 5.380 2.790 ( 7.457 0.000 -1.544) 7.615 2.840 ( -3.483 0.000 -0.196) 3.489 2.889 ( -1.830 0.000 0.432) 1.881 3.382 ( -0.099 0.000 1.126) 1.130 3.386 ( -0.544 0.000 0.544) 0.770 3.460 ( 0.834 0.000 -1.839) 2.019 3.479 ( -0.799 0.000 -1.252) 1.486 3.570 ( 1.063 0.000 0.491) 1.171 3.576 ( 1.460 0.000 1.819) 2.333 3.590 ( 0.024 0.000 1.587) 1.587 3.591 ( -0.176 0.000 1.128) 1.142 3.601 ( -0.414 0.000 1.877) 1.922 3.620 ( -2.016 0.000 0.289) 2.036 3.633 ( 0.700 0.000 -0.386) 0.800 3.647 ( -0.217 0.000 -1.621) 1.636 3.695 ( 1.989 0.000 -0.738) 2.121 3.717 ( -0.637 0.000 -0.720) 0.961 3.737 ( 0.595 0.000 -1.130) 1.277 3.764 ( -1.227 0.000 -1.136) 1.672 3.769 ( 0.169 0.000 0.988) 1.002 3.775 ( 2.084 0.000 -1.243) 2.426 3.780 ( -0.548 0.000 2.252) 2.317 3.833 ( -3.134 0.000 -1.062) 3.309 3.853 ( 2.971 0.000 1.019) 3.141 3.954 ( -6.574 0.000 1.763) 6.806 3.958 ( 0.561 0.000 -7.937) 7.957 4.000 ( -3.205 0.000 -4.167) 5.257 4.853 ( 1.799 0.000 1.349) 2.248 4.908 ( -3.424 0.000 1.535) 3.752 4.916 ( -0.321 0.000 1.367) 1.404 4.941 ( -3.006 0.000 -0.459) 3.041 5.006 ( 3.115 0.000 -0.691) 3.191 5.055 ( -1.644 0.000 -2.242) 2.780 5.110 ( 4.412 0.000 -4.434) 6.255 5.189 ( -1.513 0.000 -8.691) 8.822 5.263 ( -1.160 0.000 1.520) 1.912 5.263 ( -0.786 0.000 1.690) 1.864 5.291 ( -3.660 0.000 -0.218) 3.667 5.334 ( -5.603 0.000 -3.427) 6.568 ======================= Grid point 49 (21/32) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 0.000 -1.871 4.958) 5.299 0.443 ( 0.000 1.871 4.958) 5.299 0.480 ( 0.000 -3.288 6.731) 7.491 0.480 ( 0.000 3.288 6.731) 7.491 0.515 ( 0.000 -1.231 3.390) 3.607 0.515 ( 0.000 1.231 3.390) 3.607 0.569 ( 0.000 -0.429 1.467) 1.529 0.569 ( 0.000 0.429 1.467) 1.529 0.669 ( 0.000 -2.117 -2.339) 3.155 0.669 ( 0.000 2.117 -2.339) 3.155 0.704 ( 0.000 -1.757 4.930) 5.234 0.704 ( 0.000 1.757 4.930) 5.234 0.785 ( 0.000 -1.459 -2.549) 2.937 0.785 ( 0.000 1.459 -2.549) 2.937 0.833 ( 0.000 -6.380 -2.024) 6.694 0.833 ( 0.000 6.380 -2.024) 6.694 0.848 ( 0.000 -4.651 -1.984) 5.057 0.848 ( 0.000 4.651 -1.984) 5.057 0.912 ( 0.000 -4.915 0.061) 4.915 0.912 ( 0.000 4.915 0.061) 4.915 0.983 ( 0.000 -0.059 0.139) 0.151 0.983 ( 0.000 0.059 0.139) 0.151 1.007 ( 0.000 -1.971 2.942) 3.542 1.007 ( 0.000 1.971 2.942) 3.542 1.043 ( 0.000 -1.858 2.380) 3.020 1.043 ( 0.000 1.858 2.380) 3.020 1.064 ( 0.000 -0.856 -0.229) 0.886 1.064 ( 0.000 0.856 -0.229) 0.886 1.131 ( 0.000 -0.952 -1.370) 1.668 1.131 ( 0.000 0.952 -1.370) 1.668 1.171 ( 0.000 -0.177 -2.118) 2.125 1.171 ( 0.000 0.177 -2.118) 2.125 1.174 ( 0.000 -0.021 -0.571) 0.571 1.174 ( 0.000 0.021 -0.571) 0.571 1.194 ( 0.000 -1.598 -2.649) 3.094 1.194 ( 0.000 1.598 -2.649) 3.094 1.342 ( 0.000 -2.787 0.003) 2.787 1.342 ( 0.000 2.787 0.003) 2.787 1.367 ( 0.000 -6.634 9.299) 11.423 1.367 ( 0.000 6.634 9.299) 11.423 1.466 ( 0.000 -7.227 -2.986) 7.819 1.466 ( 0.000 7.227 -2.986) 7.819 1.570 ( 0.000 -0.060 6.798) 6.798 1.570 ( 0.000 0.060 6.798) 6.798 1.589 ( 0.000 -2.052 4.624) 5.059 1.589 ( 0.000 2.052 4.624) 5.059 1.902 ( 0.000 -0.735 -3.316) 3.396 1.902 ( 0.000 0.735 -3.316) 3.396 1.999 ( 0.000 -2.666 -3.642) 4.513 1.999 ( 0.000 2.666 -3.642) 4.513 2.068 ( 0.000 -12.159 1.852) 12.299 2.068 ( 0.000 12.159 1.852) 12.299 2.121 ( 0.000 -0.556 1.138) 1.266 2.121 ( 0.000 0.556 1.138) 1.266 2.141 ( 0.000 -0.732 -9.764) 9.791 2.141 ( 0.000 0.732 -9.764) 9.791 2.200 ( 0.000 -0.758 -3.707) 3.784 2.200 ( 0.000 0.758 -3.707) 3.784 2.272 ( 0.000 -1.066 -1.750) 2.049 2.272 ( 0.000 1.066 -1.750) 2.049 2.397 ( 0.000 -0.650 1.179) 1.346 2.397 ( 0.000 0.650 1.179) 1.346 2.491 ( 0.000 -0.415 5.627) 5.642 2.491 ( 0.000 0.415 5.627) 5.642 2.584 ( 0.000 -0.573 -4.632) 4.668 2.584 ( 0.000 0.573 -4.632) 4.668 2.643 ( 0.000 -5.683 2.427) 6.180 2.643 ( 0.000 5.683 2.427) 6.180 2.664 ( 0.000 -3.448 1.464) 3.746 2.664 ( 0.000 3.448 1.464) 3.746 2.892 ( 0.000 -7.440 -4.588) 8.741 2.892 ( 0.000 7.440 -4.588) 8.741 3.380 ( 0.000 -0.282 0.388) 0.480 3.380 ( 0.000 0.282 0.388) 0.480 3.439 ( 0.000 -0.174 -0.369) 0.408 3.439 ( 0.000 0.174 -0.369) 0.408 3.513 ( 0.000 -1.132 -0.881) 1.434 3.513 ( 0.000 1.132 -0.881) 1.434 3.551 ( 0.000 -0.234 -0.309) 0.387 3.551 ( 0.000 0.234 -0.309) 0.387 3.603 ( 0.000 -0.583 -1.279) 1.406 3.603 ( 0.000 0.583 -1.279) 1.406 3.621 ( 0.000 -0.212 1.623) 1.637 3.621 ( 0.000 0.212 1.623) 1.637 3.663 ( 0.000 -0.131 -2.460) 2.463 3.663 ( 0.000 0.131 -2.460) 2.463 3.726 ( 0.000 -1.120 -3.547) 3.720 3.726 ( 0.000 1.120 -3.547) 3.720 3.780 ( 0.000 -1.282 1.561) 2.020 3.780 ( 0.000 1.282 1.561) 2.020 3.827 ( 0.000 -0.088 0.500) 0.507 3.827 ( 0.000 0.088 0.500) 0.507 4.182 ( 0.000 -3.191 3.562) 4.782 4.182 ( 0.000 3.191 3.562) 4.782 4.264 ( 0.000 -2.115 1.969) 2.889 4.264 ( 0.000 2.115 1.969) 2.889 4.851 ( 0.000 -1.658 -0.034) 1.658 4.851 ( 0.000 1.658 -0.034) 1.658 4.893 ( 0.000 -0.995 -1.298) 1.635 4.893 ( 0.000 0.995 -1.298) 1.635 4.978 ( 0.000 -3.888 0.746) 3.959 4.978 ( 0.000 3.888 0.746) 3.959 5.146 ( 0.000 -3.922 -5.173) 6.492 5.146 ( 0.000 3.922 -5.173) 6.492 5.537 ( 0.000 -3.579 4.849) 6.027 5.537 ( 0.000 3.579 4.849) 6.027 5.663 ( 0.000 -1.771 -0.977) 2.023 5.663 ( 0.000 1.771 -0.977) 2.023 ======================= Grid point 51 (22/32) ======================= q-point: ( 0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 0.517 -0.000 4.063) 4.096 0.453 ( 1.677 0.000 2.785) 3.251 0.467 ( 1.348 0.000 1.750) 2.209 0.538 ( 5.870 -0.000 4.967) 7.689 0.541 ( 1.332 0.000 3.391) 3.643 0.555 ( 1.821 0.000 3.310) 3.777 0.579 ( 0.862 0.000 0.475) 0.984 0.620 ( 4.244 0.000 3.129) 5.273 0.642 ( 0.226 0.000 -2.734) 2.744 0.722 ( 1.088 -0.000 5.323) 5.433 0.727 ( 2.849 0.000 2.102) 3.541 0.747 ( 3.806 0.000 -0.919) 3.915 0.763 ( -1.195 -0.000 0.324) 1.239 0.788 ( -0.196 0.000 0.498) 0.535 0.809 ( -2.571 -0.000 -1.915) 3.206 0.818 ( -1.036 0.000 -3.782) 3.921 0.854 ( 0.837 -0.000 -1.777) 1.964 0.855 ( 0.284 0.000 0.661) 0.719 0.904 ( -1.836 0.000 -0.717) 1.971 0.908 ( 0.453 -0.000 -0.648) 0.791 0.945 ( -4.725 0.000 1.289) 4.897 0.978 ( -1.353 0.000 0.105) 1.357 0.983 ( -3.556 -0.000 2.842) 4.552 1.009 ( 2.777 0.000 1.143) 3.003 1.024 ( 0.069 0.000 -0.881) 0.883 1.024 ( -0.161 -0.000 -1.268) 1.278 1.074 ( 2.502 0.000 2.005) 3.206 1.092 ( -0.067 0.000 -1.964) 1.965 1.103 ( -0.908 -0.000 2.850) 2.991 1.121 ( -1.796 0.000 -0.956) 2.035 1.134 ( -0.285 0.000 -6.993) 6.999 1.162 ( -0.273 -0.000 0.391) 0.477 1.181 ( -1.421 0.000 -4.318) 4.546 1.202 ( 1.294 -0.000 0.394) 1.353 1.227 ( 0.927 -0.000 1.221) 1.532 1.229 ( -3.139 0.000 1.231) 3.371 1.252 ( 0.579 0.000 1.713) 1.809 1.257 ( -3.191 0.000 -0.787) 3.286 1.405 ( -0.252 0.000 -1.706) 1.724 1.417 ( -6.770 -0.000 1.661) 6.970 1.451 ( -2.243 -0.000 -4.113) 4.685 1.488 ( 5.049 -0.000 7.109) 8.719 1.542 ( 8.691 0.000 8.960) 12.483 1.603 ( 0.780 0.000 5.225) 5.283 1.657 ( 2.110 0.000 1.964) 2.883 1.662 ( 6.937 -0.000 4.477) 8.257 1.847 ( -6.142 0.000 -9.960) 11.702 1.889 ( -3.854 0.000 -2.021) 4.352 1.955 ( -1.957 0.000 6.374) 6.667 1.977 ( -1.456 -0.000 -3.443) 3.738 2.011 ( 0.372 0.000 -1.866) 1.902 2.046 ( -2.232 0.000 3.348) 4.024 2.104 ( -1.780 0.000 -9.919) 10.077 2.128 ( -1.385 0.000 -4.829) 5.023 2.140 ( 1.434 0.000 3.339) 3.634 2.153 ( 2.140 -0.000 -0.979) 2.353 2.194 ( 1.957 0.000 -3.921) 4.383 2.281 ( 5.718 -0.000 0.980) 5.802 2.325 ( 4.921 0.000 -3.836) 6.240 2.340 ( 4.686 -0.000 -4.461) 6.470 2.401 ( -4.243 0.000 5.063) 6.606 2.428 ( -6.113 -0.000 4.797) 7.770 2.440 ( -5.329 0.000 -3.976) 6.649 2.502 ( 5.036 0.000 6.494) 8.218 2.518 ( 6.826 0.000 -5.682) 8.882 2.545 ( -3.561 0.000 1.742) 3.964 2.556 ( -3.600 0.000 1.599) 3.939 2.714 ( 2.188 0.000 2.118) 3.045 2.747 ( 4.251 -0.000 -1.597) 4.541 2.762 ( 5.070 -0.000 0.151) 5.072 2.857 ( -2.797 0.000 -2.896) 4.026 2.864 ( -1.895 0.000 -2.562) 3.186 3.382 ( 0.188 -0.000 0.203) 0.276 3.386 ( 0.465 0.000 1.519) 1.588 3.441 ( 0.598 0.000 -0.850) 1.039 3.446 ( 0.459 -0.000 -0.495) 0.676 3.531 ( 1.223 0.000 -1.466) 1.909 3.551 ( 2.832 0.000 -0.180) 2.838 3.551 ( 1.138 -0.000 -0.517) 1.250 3.571 ( 1.798 -0.000 0.277) 1.819 3.599 ( -0.869 0.000 0.430) 0.970 3.624 ( -0.948 0.000 -0.690) 1.172 3.630 ( 1.048 -0.000 -0.013) 1.048 3.637 ( 1.207 0.000 -1.459) 1.894 3.644 ( 1.323 0.000 -0.472) 1.405 3.685 ( 0.981 0.000 -1.519) 1.809 3.712 ( -1.248 0.000 -3.135) 3.374 3.720 ( 0.414 -0.000 -2.658) 2.690 3.768 ( -0.105 0.000 1.365) 1.369 3.793 ( -0.227 0.000 0.515) 0.562 3.818 ( -0.450 0.000 0.429) 0.622 3.826 ( -0.490 -0.000 -0.250) 0.550 4.069 ( -7.411 0.000 2.696) 7.887 4.138 ( -7.689 0.000 0.407) 7.700 4.169 ( -3.926 0.000 3.853) 5.501 4.244 ( -5.001 0.000 2.387) 5.542 4.860 ( 0.199 0.000 2.855) 2.862 4.877 ( 1.547 0.000 -1.147) 1.926 4.906 ( 4.377 0.000 -2.922) 5.263 4.954 ( 2.443 0.000 -0.191) 2.451 4.962 ( -0.309 0.000 2.153) 2.175 5.041 ( 4.140 0.000 -3.784) 5.609 5.097 ( -3.085 0.000 -5.332) 6.161 5.137 ( -1.991 0.000 -4.195) 4.643 5.466 ( -6.056 0.000 4.991) 7.847 5.494 ( -4.688 -0.000 3.648) 5.940 5.573 ( -7.548 0.000 -0.130) 7.550 5.601 ( -6.152 0.000 -1.251) 6.278 ======================= Grid point 53 (23/32) ======================= q-point: ( 0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 2.067 0.000 0.176) 2.074 0.523 ( 4.051 -0.000 2.928) 4.999 0.526 ( 3.208 0.000 -2.185) 3.881 0.551 ( 1.188 0.000 0.551) 1.309 0.594 ( 2.156 -0.000 4.547) 5.033 0.602 ( 1.800 0.000 1.293) 2.216 0.656 ( 3.077 0.000 2.792) 4.155 0.675 ( 2.079 0.000 -2.078) 2.940 0.685 ( 2.027 -0.000 2.465) 3.192 0.700 ( -0.734 0.000 1.297) 1.491 0.740 ( -1.645 0.000 2.755) 3.209 0.762 ( -2.676 0.000 1.248) 2.952 0.789 ( 2.590 0.000 4.560) 5.244 0.789 ( -0.646 0.000 1.587) 1.713 0.792 ( -1.975 -0.000 -4.866) 5.251 0.823 ( 0.946 0.000 0.742) 1.202 0.846 ( 0.233 0.000 -0.059) 0.240 0.855 ( -2.269 -0.000 0.458) 2.315 0.875 ( 1.374 -0.000 0.457) 1.448 0.880 ( 1.682 0.000 -0.798) 1.862 0.902 ( -2.533 -0.000 0.891) 2.685 0.932 ( 0.027 0.000 -0.404) 0.405 0.949 ( -0.124 0.000 -0.770) 0.780 0.998 ( -2.757 -0.000 0.289) 2.772 1.011 ( -2.208 0.000 -0.308) 2.229 1.050 ( -1.038 0.000 -2.828) 3.012 1.074 ( -0.621 -0.000 -7.386) 7.412 1.089 ( -0.553 0.000 -0.293) 0.626 1.106 ( -2.170 -0.000 -0.438) 2.213 1.124 ( 0.129 0.000 -0.923) 0.932 1.145 ( -0.988 0.000 -1.814) 2.066 1.151 ( -0.685 0.000 1.334) 1.499 1.157 ( 1.150 0.000 -7.935) 8.018 1.183 ( -2.385 -0.000 3.629) 4.342 1.213 ( 1.526 -0.000 -0.238) 1.545 1.213 ( -0.481 0.000 -0.430) 0.645 1.231 ( 0.488 -0.000 1.146) 1.245 1.239 ( 1.246 0.000 1.541) 1.982 1.285 ( -1.601 0.000 -1.749) 2.371 1.434 ( -7.333 -0.000 2.258) 7.673 1.486 ( 6.115 0.000 0.183) 6.118 1.492 ( 3.977 -0.000 -0.450) 4.003 1.582 ( -5.749 -0.000 -1.414) 5.920 1.670 ( -7.420 -0.000 -11.857) 13.987 1.709 ( 6.670 0.000 2.731) 7.207 1.735 ( 8.927 -0.000 9.043) 12.707 1.824 ( 6.076 0.000 5.039) 7.894 1.858 ( -2.610 0.000 0.895) 2.760 1.935 ( -0.274 0.000 -0.182) 0.329 1.939 ( -1.974 -0.000 -1.940) 2.767 2.021 ( 0.919 0.000 3.606) 3.721 2.032 ( -0.330 -0.000 4.886) 4.897 2.090 ( 0.270 0.000 -5.041) 5.048 2.093 ( -2.019 0.000 -1.007) 2.256 2.177 ( 2.274 0.000 3.585) 4.245 2.202 ( 2.545 0.000 0.865) 2.688 2.235 ( 1.751 0.000 -3.930) 4.303 2.292 ( -4.463 0.000 -1.119) 4.601 2.295 ( -3.994 -0.000 -0.136) 3.996 2.333 ( -3.688 0.000 -5.343) 6.492 2.420 ( -3.104 0.000 -1.031) 3.271 2.428 ( -2.276 0.000 -0.938) 2.461 2.454 ( 7.839 -0.000 5.562) 9.612 2.467 ( 5.123 0.000 -1.478) 5.332 2.480 ( 4.537 -0.000 -2.701) 5.280 2.642 ( 5.397 0.000 8.702) 10.240 2.684 ( -3.385 0.000 1.977) 3.921 2.697 ( 6.723 0.000 -2.360) 7.126 2.702 ( -5.749 0.000 2.203) 6.157 2.817 ( -1.510 -0.000 -0.187) 1.522 2.844 ( -1.409 0.000 -1.276) 1.901 2.877 ( 4.331 0.000 -0.085) 4.332 3.385 ( -0.013 0.000 0.415) 0.415 3.392 ( -0.002 0.000 1.760) 1.760 3.455 ( 0.617 0.000 -1.797) 1.900 3.464 ( 1.242 -0.000 -1.577) 2.008 3.548 ( 0.868 0.000 0.082) 0.872 3.576 ( 0.033 -0.000 -0.141) 0.144 3.591 ( 0.118 0.000 0.183) 0.218 3.600 ( 1.494 0.000 0.823) 1.706 3.601 ( 0.096 0.000 1.710) 1.712 3.611 ( 0.752 0.000 -0.872) 1.151 3.630 ( 0.133 -0.000 0.662) 0.675 3.633 ( -0.008 0.000 -0.388) 0.388 3.665 ( -0.209 0.000 -0.663) 0.695 3.705 ( 0.639 0.000 -0.882) 1.089 3.738 ( 2.470 0.000 -2.693) 3.654 3.744 ( 1.670 -0.000 -2.023) 2.623 3.770 ( 0.731 0.000 1.613) 1.771 3.777 ( -1.009 0.000 -0.041) 1.010 3.804 ( -1.225 0.000 -0.447) 1.304 3.814 ( -0.338 -0.000 -0.039) 0.341 3.924 ( -6.605 0.000 1.151) 6.705 4.006 ( -4.899 0.000 -4.323) 6.534 4.069 ( -5.350 0.000 1.849) 5.661 4.112 ( -7.359 0.000 1.448) 7.500 4.857 ( -0.106 0.000 2.796) 2.798 4.911 ( -0.417 0.000 -1.189) 1.260 4.943 ( 1.730 0.000 2.882) 3.361 4.958 ( -2.390 0.000 0.720) 2.496 5.017 ( 4.320 0.000 -4.445) 6.199 5.045 ( -0.565 0.000 -3.859) 3.900 5.079 ( -3.325 0.000 -3.135) 4.570 5.132 ( 3.781 0.000 -6.221) 7.280 5.334 ( -6.113 0.000 4.047) 7.332 5.375 ( -6.816 -0.000 2.102) 7.133 5.412 ( -7.599 0.000 -0.358) 7.608 5.459 ( -7.494 0.000 -2.375) 7.861 ======================= Grid point 55 (24/32) ======================= q-point: ( 0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 4.679 -0.000 0.388) 4.695 0.564 ( 2.426 0.000 2.278) 3.328 0.575 ( 2.009 0.000 -1.915) 2.776 0.615 ( -2.079 -0.000 1.216) 2.408 0.627 ( 2.425 0.000 -0.094) 2.427 0.645 ( 1.467 0.000 2.541) 2.934 0.650 ( 0.662 0.000 0.955) 1.162 0.659 ( -2.701 0.000 1.862) 3.280 0.676 ( -1.894 0.000 3.071) 3.608 0.690 ( -2.915 0.000 2.485) 3.830 0.727 ( 0.183 0.000 -1.019) 1.036 0.748 ( -0.375 0.000 0.823) 0.904 0.768 ( 2.305 -0.000 1.623) 2.819 0.777 ( 3.486 0.000 -2.282) 4.166 0.784 ( -2.501 0.000 0.848) 2.641 0.792 ( -3.881 0.000 1.107) 4.036 0.841 ( 0.076 -0.000 2.348) 2.349 0.852 ( 1.259 0.000 1.814) 2.208 0.895 ( -2.805 0.000 -1.122) 3.021 0.900 ( -0.254 -0.000 -0.379) 0.457 0.926 ( -1.046 0.000 -0.770) 1.299 0.949 ( 1.710 -0.000 -1.853) 2.521 0.961 ( 4.004 0.000 -0.918) 4.108 0.977 ( 2.069 0.000 -1.038) 2.315 0.998 ( -2.092 0.000 -0.528) 2.157 1.009 ( -2.048 0.000 1.685) 2.652 1.023 ( 1.769 -0.000 -1.313) 2.203 1.048 ( -1.561 0.000 -0.013) 1.561 1.087 ( -2.418 0.000 -3.432) 4.198 1.088 ( -4.373 -0.000 -0.123) 4.374 1.113 ( -1.682 0.000 0.507) 1.757 1.126 ( 2.044 0.000 -7.228) 7.512 1.145 ( -2.595 -0.000 -2.476) 3.587 1.152 ( -0.144 0.000 -4.241) 4.243 1.212 ( 0.706 0.000 -2.893) 2.978 1.218 ( 1.524 0.000 -6.199) 6.383 1.257 ( -0.628 0.000 -2.385) 2.466 1.283 ( -5.740 -0.000 -0.167) 5.742 1.379 ( 8.481 0.000 6.814) 10.879 1.398 ( 9.024 -0.000 3.516) 9.685 1.479 ( -1.648 0.000 -4.407) 4.705 1.518 ( -2.712 0.000 2.406) 3.625 1.554 ( -3.290 0.000 -4.095) 5.253 1.620 ( -0.903 -0.000 4.806) 4.890 1.751 ( -1.289 0.000 -4.322) 4.511 1.793 ( 1.502 0.000 -4.750) 4.982 1.874 ( 1.023 -0.000 -3.128) 3.291 1.881 ( 5.601 0.000 7.557) 9.406 1.934 ( -1.649 -0.000 -3.938) 4.269 1.968 ( 0.912 0.000 6.699) 6.760 2.001 ( -0.754 0.000 3.452) 3.533 2.037 ( 0.303 0.000 4.635) 4.644 2.058 ( -0.867 0.000 4.331) 4.417 2.075 ( -2.809 0.000 3.529) 4.510 2.208 ( -0.164 -0.000 -4.522) 4.525 2.216 ( -0.953 0.000 -3.254) 3.391 2.240 ( 0.378 0.000 -2.861) 2.886 2.252 ( 0.237 0.000 -4.678) 4.684 2.270 ( -0.278 0.000 -4.487) 4.496 2.281 ( -1.554 0.000 -5.537) 5.751 2.397 ( 3.976 -0.000 5.839) 7.064 2.413 ( 3.742 0.000 3.845) 5.366 2.542 ( -6.226 -0.000 6.661) 9.118 2.560 ( -6.939 0.000 5.342) 8.758 2.613 ( 6.674 0.000 7.233) 9.842 2.618 ( 7.176 0.000 -2.052) 7.464 2.633 ( 6.754 -0.000 -2.990) 7.386 2.691 ( -0.782 0.000 8.315) 8.351 2.754 ( -5.011 -0.000 -0.606) 5.047 2.773 ( -5.738 0.000 -1.642) 5.968 2.842 ( 5.921 0.000 -0.973) 6.000 2.914 ( -0.904 0.000 0.764) 1.184 3.383 ( -0.086 0.000 0.755) 0.760 3.386 ( -0.429 0.000 0.955) 1.047 3.463 ( 0.434 0.000 -1.678) 1.734 3.475 ( -0.430 -0.000 -1.199) 1.274 3.562 ( 0.621 0.000 1.775) 1.880 3.577 ( -0.874 0.000 1.773) 1.977 3.589 ( 1.425 0.000 0.462) 1.498 3.604 ( 0.374 -0.000 1.707) 1.748 3.615 ( 0.049 -0.000 1.662) 1.663 3.618 ( 0.434 0.000 -1.129) 1.210 3.638 ( -0.955 0.000 -0.204) 0.977 3.641 ( 0.264 -0.000 -1.481) 1.504 3.676 ( 2.421 0.000 -0.749) 2.534 3.712 ( -0.178 0.000 -0.966) 0.982 3.750 ( -0.177 0.000 -0.794) 0.814 3.755 ( -1.251 -0.000 -1.445) 1.911 3.768 ( -0.821 0.000 1.700) 1.888 3.777 ( -1.403 -0.000 2.286) 2.682 3.781 ( 1.391 0.000 -2.162) 2.571 3.827 ( -3.189 0.000 -0.410) 3.216 3.848 ( 4.154 0.000 0.620) 4.200 3.954 ( -6.282 0.000 1.819) 6.540 3.965 ( 0.605 0.000 -7.716) 7.740 4.004 ( -3.152 0.000 -3.999) 5.092 4.866 ( 0.766 0.000 1.448) 1.638 4.882 ( -1.356 0.000 0.990) 1.679 4.917 ( -0.299 0.000 0.974) 1.019 4.958 ( -2.641 0.000 0.834) 2.769 5.016 ( 0.346 0.000 -1.895) 1.926 5.036 ( -0.813 0.000 -1.494) 1.702 5.115 ( 4.346 0.000 -4.237) 6.069 5.184 ( -0.269 0.000 -8.468) 8.472 5.263 ( -1.959 0.000 2.176) 2.928 5.264 ( -0.818 0.000 1.343) 1.572 5.300 ( -3.668 0.000 -1.108) 3.831 5.327 ( -5.470 0.000 -3.274) 6.375 ======================= Grid point 63 (25/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 0.000 0.000 -1.130) 1.130 0.488 ( 0.000 0.000 1.130) 1.130 0.533 ( 0.000 0.000 -2.633) 2.633 0.533 ( 0.000 0.000 2.633) 2.633 0.564 ( 0.000 0.000 -2.498) 2.498 0.564 ( 0.000 0.000 2.498) 2.498 0.612 ( 0.000 0.000 -0.908) 0.908 0.612 ( 0.000 0.000 0.908) 0.908 0.659 ( 0.000 0.000 -9.572) 9.572 0.659 ( 0.000 0.000 9.572) 9.572 0.676 ( 0.000 0.000 -4.102) 4.102 0.676 ( 0.000 0.000 4.102) 4.102 0.736 ( 0.000 0.000 -0.919) 0.919 0.736 ( 0.000 0.000 0.919) 0.919 0.860 ( 0.000 0.000 -6.566) 6.566 0.860 ( 0.000 0.000 6.566) 6.566 0.878 ( 0.000 0.000 -0.327) 0.327 0.878 ( 0.000 0.000 0.327) 0.327 0.909 ( 0.000 0.000 -6.192) 6.192 0.909 ( 0.000 0.000 6.192) 6.192 0.939 ( 0.000 0.000 -5.054) 5.054 0.939 ( 0.000 0.000 5.054) 5.054 1.000 ( 0.000 0.000 -3.065) 3.065 1.000 ( 0.000 0.000 3.065) 3.065 1.061 ( 0.000 0.000 -2.858) 2.858 1.061 ( 0.000 0.000 2.858) 2.858 1.083 ( 0.000 0.000 -3.501) 3.501 1.083 ( 0.000 0.000 3.501) 3.501 1.103 ( 0.000 0.000 -0.690) 0.690 1.103 ( 0.000 0.000 0.690) 0.690 1.131 ( 0.000 0.000 -1.653) 1.653 1.131 ( 0.000 0.000 1.653) 1.653 1.134 ( 0.000 0.000 -2.825) 2.825 1.134 ( 0.000 0.000 2.825) 2.825 1.193 ( 0.000 0.000 -1.383) 1.383 1.193 ( 0.000 0.000 1.383) 1.383 1.330 ( 0.000 0.000 -0.944) 0.944 1.330 ( 0.000 0.000 0.944) 0.944 1.472 ( 0.000 0.000 -6.661) 6.661 1.472 ( 0.000 0.000 6.661) 6.661 1.580 ( 0.000 0.000 -7.873) 7.873 1.580 ( 0.000 0.000 7.873) 7.873 1.635 ( 0.000 0.000 -10.660) 10.660 1.635 ( 0.000 0.000 10.660) 10.660 1.712 ( 0.000 0.000 -3.896) 3.896 1.712 ( 0.000 0.000 3.896) 3.896 1.879 ( 0.000 0.000 -11.350) 11.350 1.879 ( 0.000 0.000 11.350) 11.350 1.897 ( 0.000 0.000 -0.733) 0.733 1.897 ( 0.000 0.000 0.733) 0.733 1.956 ( 0.000 0.000 -0.326) 0.326 1.956 ( 0.000 0.000 0.326) 0.326 1.963 ( 0.000 0.000 -8.334) 8.334 1.963 ( 0.000 0.000 8.334) 8.334 2.190 ( 0.000 0.000 -4.004) 4.004 2.190 ( 0.000 0.000 4.004) 4.004 2.204 ( 0.000 0.000 -4.755) 4.755 2.204 ( 0.000 0.000 4.755) 4.755 2.251 ( 0.000 0.000 -4.538) 4.538 2.251 ( 0.000 0.000 4.538) 4.538 2.516 ( 0.000 0.000 -4.788) 4.788 2.516 ( 0.000 0.000 4.788) 4.788 2.550 ( 0.000 0.000 -7.681) 7.681 2.550 ( 0.000 0.000 7.681) 7.681 2.580 ( 0.000 0.000 -6.450) 6.450 2.580 ( 0.000 0.000 6.450) 6.450 2.584 ( 0.000 0.000 -4.608) 4.608 2.584 ( 0.000 0.000 4.608) 4.608 2.604 ( 0.000 0.000 -2.829) 2.829 2.604 ( 0.000 0.000 2.829) 2.829 2.867 ( 0.000 0.000 -5.566) 5.566 2.867 ( 0.000 0.000 5.566) 5.566 3.397 ( 0.000 0.000 -2.115) 2.115 3.397 ( 0.000 0.000 2.115) 2.115 3.430 ( 0.000 0.000 -2.378) 2.378 3.430 ( 0.000 0.000 2.378) 2.378 3.488 ( 0.000 0.000 -0.212) 0.212 3.488 ( 0.000 0.000 0.212) 0.212 3.550 ( 0.000 0.000 -1.653) 1.653 3.550 ( 0.000 0.000 1.653) 1.653 3.591 ( 0.000 0.000 -1.254) 1.254 3.591 ( 0.000 0.000 1.254) 1.254 3.637 ( 0.000 0.000 -1.732) 1.732 3.637 ( 0.000 0.000 1.732) 1.732 3.640 ( 0.000 0.000 -1.893) 1.893 3.640 ( 0.000 0.000 1.893) 1.893 3.686 ( 0.000 0.000 -2.310) 2.310 3.686 ( 0.000 0.000 2.310) 2.310 3.801 ( 0.000 0.000 -1.452) 1.452 3.801 ( 0.000 0.000 1.452) 1.452 3.828 ( 0.000 0.000 -0.294) 0.294 3.828 ( 0.000 0.000 0.294) 0.294 4.189 ( 0.000 0.000 -2.208) 2.208 4.189 ( 0.000 0.000 2.208) 2.208 4.326 ( 0.000 0.000 -0.898) 0.898 4.326 ( 0.000 0.000 0.898) 0.898 4.822 ( 0.000 0.000 -1.081) 1.081 4.822 ( 0.000 0.000 1.081) 1.081 4.905 ( 0.000 0.000 -0.312) 0.312 4.905 ( 0.000 0.000 0.312) 0.312 5.007 ( 0.000 0.000 -7.845) 7.845 5.007 ( 0.000 0.000 7.845) 7.845 5.064 ( 0.000 0.000 -0.646) 0.646 5.064 ( 0.000 0.000 0.646) 0.646 5.605 ( 0.000 0.000 -4.307) 4.307 5.605 ( 0.000 0.000 4.307) 4.307 5.638 ( 0.000 0.000 -0.951) 0.951 5.638 ( 0.000 0.000 0.951) 0.951 ======================= Grid point 65 (26/32) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( -1.212 0.000 -1.566) 1.980 0.464 ( -1.212 0.000 1.566) 1.980 0.520 ( 1.452 0.000 -2.559) 2.942 0.520 ( 1.452 0.000 2.559) 2.942 0.606 ( 0.455 0.000 -0.446) 0.637 0.606 ( 0.455 0.000 0.446) 0.637 0.650 ( 3.696 0.000 -2.743) 4.603 0.650 ( 3.696 0.000 2.743) 4.603 0.684 ( 3.056 0.000 -5.828) 6.580 0.684 ( 3.056 0.000 5.828) 6.580 0.713 ( 2.395 0.000 -1.837) 3.019 0.713 ( 2.395 0.000 1.837) 3.019 0.752 ( 1.225 0.000 -0.647) 1.385 0.752 ( 1.225 0.000 0.647) 1.385 0.837 ( -0.963 0.000 -5.514) 5.598 0.837 ( -0.963 0.000 5.514) 5.598 0.866 ( -2.030 0.000 -1.036) 2.279 0.866 ( -2.030 0.000 1.036) 2.279 0.890 ( -2.281 0.000 -1.484) 2.721 0.890 ( -2.281 0.000 1.484) 2.721 0.925 ( 0.871 0.000 -2.719) 2.855 0.925 ( 0.871 0.000 2.719) 2.855 1.009 ( -2.529 0.000 -0.572) 2.593 1.009 ( -2.529 0.000 0.572) 2.593 1.024 ( -0.864 0.000 -1.047) 1.357 1.024 ( -0.864 0.000 1.047) 1.357 1.069 ( -0.210 0.000 -0.620) 0.655 1.069 ( -0.210 0.000 0.620) 0.655 1.085 ( -0.825 0.000 -2.587) 2.716 1.085 ( -0.825 0.000 2.587) 2.716 1.172 ( 2.517 0.000 -2.933) 3.865 1.172 ( 2.517 0.000 2.933) 3.865 1.196 ( 0.768 0.000 -0.166) 0.786 1.196 ( 0.768 0.000 0.166) 0.786 1.249 ( 6.784 0.000 -5.198) 8.547 1.249 ( 6.784 0.000 5.198) 8.547 1.265 ( -3.138 0.000 -0.104) 3.140 1.265 ( -3.138 0.000 0.104) 3.140 1.377 ( -7.272 0.000 -7.502) 10.448 1.377 ( -7.272 0.000 7.502) 10.448 1.481 ( -9.633 0.000 -7.301) 12.088 1.481 ( -9.633 0.000 7.301) 12.088 1.649 ( 4.640 0.000 -9.643) 10.702 1.649 ( 4.640 0.000 9.643) 10.702 1.725 ( -1.666 0.000 -1.413) 2.185 1.725 ( -1.666 0.000 1.413) 2.185 1.890 ( -1.405 0.000 -2.849) 3.176 1.890 ( -1.405 0.000 2.849) 3.176 1.920 ( 1.216 0.000 -2.372) 2.665 1.920 ( 1.216 0.000 2.372) 2.665 1.989 ( 3.989 0.000 -4.568) 6.064 1.989 ( 3.989 0.000 4.568) 6.064 2.026 ( 5.353 0.000 -0.577) 5.384 2.026 ( 5.353 0.000 0.577) 5.384 2.214 ( 2.086 0.000 -4.000) 4.512 2.214 ( 2.086 0.000 4.000) 4.512 2.235 ( 1.560 0.000 -4.394) 4.662 2.235 ( 1.560 0.000 4.394) 4.662 2.277 ( 1.247 0.000 -3.193) 3.428 2.277 ( 1.247 0.000 3.193) 3.428 2.417 ( -3.417 0.000 -0.696) 3.488 2.417 ( -3.417 0.000 0.696) 3.488 2.428 ( -3.034 0.000 -2.032) 3.652 2.428 ( -3.034 0.000 2.032) 3.652 2.551 ( -4.578 0.000 -1.017) 4.690 2.551 ( -4.578 0.000 1.017) 4.690 2.694 ( 6.117 0.000 -3.910) 7.260 2.694 ( 6.117 0.000 3.910) 7.260 2.733 ( 7.159 0.000 -4.387) 8.396 2.733 ( 7.159 0.000 4.387) 8.396 2.835 ( -3.082 0.000 -2.062) 3.708 2.835 ( -3.082 0.000 2.062) 3.708 3.403 ( 0.338 0.000 -1.929) 1.958 3.403 ( 0.338 0.000 1.929) 1.958 3.437 ( 0.226 0.000 -1.696) 1.711 3.437 ( 0.226 0.000 1.696) 1.711 3.512 ( 2.269 0.000 -0.241) 2.281 3.512 ( 2.269 0.000 0.241) 2.281 3.563 ( 1.815 0.000 -0.494) 1.881 3.563 ( 1.815 0.000 0.494) 1.881 3.607 ( 1.191 0.000 -1.233) 1.714 3.607 ( 1.191 0.000 1.233) 1.714 3.621 ( -0.524 0.000 -0.053) 0.527 3.621 ( -0.524 0.000 0.053) 0.527 3.662 ( 1.399 0.000 -0.386) 1.451 3.662 ( 1.399 0.000 0.386) 1.451 3.688 ( -0.038 0.000 -1.540) 1.541 3.688 ( -0.038 0.000 1.540) 1.541 3.793 ( -0.683 0.000 -1.103) 1.297 3.793 ( -0.683 0.000 1.103) 1.297 3.817 ( -0.990 0.000 -0.189) 1.008 3.817 ( -0.990 0.000 0.189) 1.008 4.107 ( -7.100 0.000 -1.835) 7.334 4.107 ( -7.100 0.000 1.835) 7.334 4.261 ( -6.261 0.000 -1.045) 6.348 4.261 ( -6.261 0.000 1.045) 6.348 4.852 ( 3.095 0.000 -0.789) 3.194 4.852 ( 3.095 0.000 0.789) 3.194 4.952 ( 2.974 0.000 -0.596) 3.033 4.952 ( 2.974 0.000 0.596) 3.033 4.983 ( -1.582 0.000 -4.940) 5.188 4.983 ( -1.582 0.000 4.940) 5.188 5.055 ( -1.013 0.000 -1.699) 1.978 5.055 ( -1.013 0.000 1.699) 1.978 5.543 ( -5.874 0.000 -3.490) 6.833 5.543 ( -5.874 0.000 3.490) 6.833 5.565 ( -6.790 0.000 -1.055) 6.872 5.565 ( -6.790 0.000 1.055) 6.872 ======================= Grid point 67 (27/32) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 2.273 0.000 -1.049) 2.503 0.473 ( 2.273 0.000 1.049) 2.503 0.575 ( 3.117 0.000 -0.334) 3.135 0.575 ( 3.117 0.000 0.334) 3.135 0.630 ( 2.187 0.000 -0.882) 2.358 0.630 ( 2.187 0.000 0.882) 2.358 0.695 ( 1.224 0.000 -4.748) 4.903 0.695 ( 1.224 0.000 4.748) 4.903 0.712 ( -0.197 0.000 -0.281) 0.343 0.712 ( -0.197 0.000 0.281) 0.343 0.755 ( 0.053 0.000 -0.485) 0.488 0.755 ( 0.053 0.000 0.485) 0.488 0.786 ( -0.521 0.000 -0.912) 1.051 0.786 ( -0.521 0.000 0.912) 1.051 0.801 ( 0.289 0.000 -1.754) 1.778 0.801 ( 0.289 0.000 1.754) 1.778 0.836 ( 0.098 0.000 -1.790) 1.793 0.836 ( 0.098 0.000 1.790) 1.793 0.885 ( -0.018 0.000 -1.479) 1.479 0.885 ( -0.018 0.000 1.479) 1.479 0.938 ( 1.203 0.000 -2.242) 2.544 0.938 ( 1.203 0.000 2.242) 2.544 0.967 ( -0.262 0.000 -1.428) 1.452 0.967 ( -0.262 0.000 1.428) 1.452 1.005 ( -1.199 0.000 -0.964) 1.538 1.005 ( -1.199 0.000 0.964) 1.538 1.037 ( -4.605 0.000 -6.061) 7.612 1.037 ( -4.605 0.000 6.061) 7.612 1.065 ( -0.573 0.000 -0.380) 0.688 1.065 ( -0.573 0.000 0.380) 0.688 1.163 ( -3.150 0.000 -1.227) 3.381 1.163 ( -3.150 0.000 1.227) 3.381 1.183 ( -3.635 0.000 -1.982) 4.140 1.183 ( -3.635 0.000 1.982) 4.140 1.205 ( -0.777 0.000 -0.909) 1.196 1.205 ( -0.777 0.000 0.909) 1.196 1.283 ( -1.738 0.000 -5.358) 5.633 1.283 ( -1.738 0.000 5.358) 5.633 1.314 ( -1.435 0.000 -4.781) 4.992 1.314 ( -1.435 0.000 4.781) 4.991 1.487 ( 12.315 0.000 -6.084) 13.736 1.487 ( 12.315 0.000 6.084) 13.736 1.635 ( -6.656 0.000 -1.908) 6.924 1.635 ( -6.656 0.000 1.908) 6.924 1.712 ( -1.954 0.000 -0.082) 1.955 1.712 ( -1.954 0.000 0.082) 1.955 1.865 ( 1.858 0.000 -3.454) 3.922 1.865 ( 1.858 0.000 3.454) 3.922 1.932 ( 0.289 0.000 -0.050) 0.293 1.932 ( 0.289 0.000 0.050) 0.293 2.073 ( 3.406 0.000 -0.845) 3.509 2.073 ( 3.406 0.000 0.845) 3.509 2.109 ( 2.882 0.000 -1.229) 3.133 2.109 ( 2.882 0.000 1.229) 3.133 2.199 ( -2.717 0.000 -0.647) 2.793 2.199 ( -2.717 0.000 0.647) 2.793 2.222 ( -2.765 0.000 -0.273) 2.779 2.222 ( -2.765 0.000 0.273) 2.779 2.278 ( -0.211 0.000 -4.860) 4.864 2.278 ( -0.211 0.000 4.860) 4.864 2.422 ( -3.304 0.000 -2.284) 4.017 2.422 ( -3.304 0.000 2.284) 4.017 2.493 ( 6.644 0.000 -1.179) 6.748 2.493 ( 6.644 0.000 1.179) 6.748 2.513 ( 8.568 0.000 -1.776) 8.750 2.513 ( 8.568 0.000 1.776) 8.750 2.746 ( -5.563 0.000 -3.149) 6.392 2.746 ( -5.563 0.000 3.149) 6.392 2.782 ( 2.306 0.000 -0.089) 2.307 2.782 ( 2.306 0.000 0.089) 2.307 2.841 ( 3.022 0.000 -0.004) 3.022 2.841 ( 3.022 0.000 0.004) 3.022 3.410 ( 0.430 0.000 -1.888) 1.937 3.410 ( 0.430 0.000 1.888) 1.937 3.432 ( -0.323 0.000 -1.583) 1.616 3.432 ( -0.323 0.000 1.583) 1.616 3.566 ( 2.658 0.000 -0.799) 2.775 3.566 ( 2.658 0.000 0.799) 2.775 3.596 ( -0.179 0.000 -0.937) 0.954 3.596 ( -0.179 0.000 0.937) 0.954 3.618 ( 2.233 0.000 -1.552) 2.719 3.618 ( 2.233 0.000 1.552) 2.719 3.644 ( 0.032 0.000 -0.430) 0.432 3.644 ( 0.032 0.000 0.430) 0.432 3.672 ( 0.647 0.000 -1.404) 1.546 3.672 ( 0.647 0.000 1.404) 1.546 3.700 ( 1.336 0.000 -0.476) 1.418 3.700 ( 1.336 0.000 0.476) 1.418 3.778 ( -1.146 0.000 -0.659) 1.322 3.778 ( -1.146 0.000 0.659) 1.322 3.802 ( 0.396 0.000 -0.846) 0.934 3.802 ( 0.396 0.000 0.846) 0.934 3.953 ( -7.718 0.000 -1.339) 7.834 3.953 ( -7.718 0.000 1.339) 7.834 4.113 ( -7.884 0.000 -0.820) 7.927 4.113 ( -7.884 0.000 0.820) 7.927 4.902 ( 0.158 0.000 -4.078) 4.081 4.902 ( 0.158 0.000 4.078) 4.081 4.958 ( 1.774 0.000 -2.688) 3.221 4.958 ( 1.774 0.000 2.688) 3.221 4.995 ( -1.049 0.000 -2.406) 2.625 4.995 ( -1.049 0.000 2.406) 2.625 5.040 ( 0.633 0.000 -3.869) 3.920 5.040 ( 0.633 0.000 3.869) 3.920 5.403 ( -7.628 0.000 -0.295) 7.633 5.403 ( -7.628 0.000 0.295) 7.633 5.409 ( -7.617 0.000 -2.609) 8.051 5.409 ( -7.617 0.000 2.609) 8.051 ======================= Grid point 69 (28/32) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 4.484 0.000 -0.483) 4.510 0.544 ( 4.484 0.000 0.483) 4.510 0.616 ( -0.178 0.000 -0.244) 0.302 0.616 ( -0.178 0.000 0.244) 0.302 0.654 ( -1.067 0.000 -2.612) 2.821 0.654 ( -1.067 0.000 2.612) 2.821 0.685 ( 0.190 0.000 -1.431) 1.443 0.685 ( 0.190 0.000 1.431) 1.443 0.709 ( -1.091 0.000 -0.823) 1.367 0.709 ( -1.091 0.000 0.823) 1.367 0.743 ( -1.650 0.000 -1.927) 2.537 0.743 ( -1.650 0.000 1.927) 2.537 0.761 ( 2.935 0.000 -4.671) 5.516 0.761 ( 2.935 0.000 4.671) 5.516 0.833 ( -1.499 0.000 -0.701) 1.655 0.833 ( -1.499 0.000 0.701) 1.655 0.859 ( 2.274 0.000 -1.008) 2.487 0.859 ( 2.274 0.000 1.008) 2.487 0.873 ( 1.006 0.000 -0.793) 1.281 0.873 ( 1.006 0.000 0.793) 1.281 0.913 ( -4.427 0.000 -0.433) 4.448 0.913 ( -4.427 0.000 0.433) 4.448 0.944 ( -2.592 0.000 -1.637) 3.065 0.944 ( -2.592 0.000 1.637) 3.065 0.996 ( 1.786 0.000 -0.861) 1.982 0.996 ( 1.786 0.000 0.861) 1.982 1.023 ( 1.760 0.000 -0.840) 1.950 1.023 ( 1.760 0.000 0.840) 1.950 1.065 ( 0.215 0.000 -2.015) 2.026 1.065 ( 0.215 0.000 2.015) 2.026 1.093 ( -2.086 0.000 -2.147) 2.994 1.093 ( -2.086 0.000 2.147) 2.994 1.116 ( -1.139 0.000 -0.979) 1.502 1.116 ( -1.139 0.000 0.979) 1.502 1.162 ( -3.332 0.000 -2.845) 4.381 1.162 ( -3.332 0.000 2.845) 4.381 1.313 ( 5.517 0.000 -3.635) 6.607 1.313 ( 5.517 0.000 3.635) 6.607 1.398 ( 5.730 0.000 -7.272) 9.259 1.398 ( 5.730 0.000 7.272) 9.259 1.471 ( -7.341 0.000 -5.209) 9.002 1.471 ( -7.341 0.000 5.209) 9.002 1.571 ( -8.612 0.000 -3.738) 9.388 1.571 ( -8.612 0.000 3.738) 9.388 1.753 ( 11.439 0.000 -8.577) 14.297 1.753 ( 11.439 0.000 8.577) 14.297 1.901 ( -2.899 0.000 -6.302) 6.936 1.901 ( -2.899 0.000 6.302) 6.936 1.975 ( 5.935 0.000 -6.522) 8.818 1.975 ( 5.935 0.000 6.522) 8.818 2.102 ( -2.690 0.000 -1.717) 3.191 2.102 ( -2.690 0.000 1.717) 3.191 2.147 ( 0.957 0.000 -4.768) 4.863 2.147 ( 0.957 0.000 4.768) 4.863 2.163 ( -1.656 0.000 -3.525) 3.895 2.163 ( -1.656 0.000 3.525) 3.895 2.170 ( -4.062 0.000 -1.788) 4.438 2.170 ( -4.062 0.000 1.788) 4.438 2.180 ( -1.937 0.000 -3.045) 3.609 2.180 ( -1.937 0.000 3.045) 3.609 2.463 ( 6.266 0.000 -5.007) 8.021 2.463 ( 6.266 0.000 5.007) 8.021 2.604 ( -6.558 0.000 -5.943) 8.850 2.604 ( -6.558 0.000 5.943) 8.850 2.656 ( 7.430 0.000 -5.807) 9.430 2.656 ( 7.430 0.000 5.807) 9.430 2.707 ( 8.202 0.000 -5.999) 10.162 2.707 ( 8.202 0.000 5.999) 10.162 2.773 ( -3.213 0.000 -4.201) 5.289 2.773 ( -3.213 0.000 4.201) 5.289 2.837 ( -3.673 0.000 -4.536) 5.837 2.837 ( -3.673 0.000 4.536) 5.837 3.422 ( 0.736 0.000 -2.214) 2.334 3.422 ( 0.736 0.000 2.214) 2.334 3.431 ( -0.052 0.000 -3.011) 3.012 3.431 ( -0.052 0.000 3.011) 3.012 3.584 ( 0.370 0.000 -1.082) 1.144 3.584 ( 0.370 0.000 1.083) 1.144 3.605 ( -1.580 0.000 -0.241) 1.598 3.605 ( -1.580 0.000 0.241) 1.598 3.629 ( 1.648 0.000 -0.679) 1.782 3.629 ( 1.648 0.000 0.679) 1.782 3.646 ( 0.131 0.000 -0.110) 0.171 3.646 ( 0.131 0.000 0.110) 0.171 3.699 ( 1.490 0.000 -2.925) 3.283 3.699 ( 1.490 0.000 2.925) 3.283 3.719 ( 0.082 0.000 -1.428) 1.431 3.719 ( 0.082 0.000 1.428) 1.431 3.759 ( 0.121 0.000 -0.502) 0.516 3.759 ( 0.121 0.000 0.502) 0.516 3.806 ( -3.816 0.000 -1.046) 3.957 3.806 ( -3.816 0.000 1.046) 3.957 3.869 ( 3.120 0.000 -0.843) 3.232 3.869 ( 3.120 0.000 0.843) 3.232 3.971 ( -6.319 0.000 -0.069) 6.319 3.971 ( -6.319 0.000 0.069) 6.319 4.899 ( 0.800 0.000 -2.700) 2.816 4.899 ( 0.800 0.000 2.700) 2.816 4.940 ( -2.924 0.000 -0.814) 3.036 4.940 ( -2.924 0.000 0.814) 3.036 5.018 ( 2.598 0.000 -2.212) 3.412 5.018 ( 2.598 0.000 2.212) 3.412 5.050 ( -0.437 0.000 -3.234) 3.264 5.050 ( -0.437 0.000 3.234) 3.264 5.287 ( -3.035 0.000 -0.304) 3.050 5.287 ( -3.035 0.000 0.304) 3.050 5.295 ( -3.579 0.000 -1.277) 3.800 5.295 ( -3.579 0.000 1.277) 3.800 ======================= Grid point 77 (29/32) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 0.000 -1.822 -2.545) 3.130 0.515 ( 0.000 1.822 -2.545) 3.130 0.515 ( 0.000 -1.822 2.545) 3.130 0.515 ( 0.000 1.822 2.545) 3.130 0.590 ( 0.000 -1.594 -1.898) 2.479 0.590 ( 0.000 1.594 -1.898) 2.479 0.590 ( 0.000 -1.594 1.898) 2.479 0.590 ( 0.000 1.594 1.898) 2.479 0.676 ( 0.000 -0.652 -5.441) 5.480 0.676 ( 0.000 0.652 -5.441) 5.480 0.676 ( 0.000 -0.652 5.441) 5.480 0.676 ( 0.000 0.652 5.441) 5.480 0.798 ( 0.000 -6.514 -2.389) 6.939 0.798 ( 0.000 -6.514 2.389) 6.939 0.798 ( 0.000 6.514 -2.389) 6.939 0.798 ( 0.000 6.514 2.389) 6.939 0.891 ( 0.000 -2.309 -2.580) 3.462 0.891 ( 0.000 2.309 -2.580) 3.462 0.891 ( 0.000 -2.309 2.580) 3.462 0.891 ( 0.000 2.309 2.580) 3.462 0.953 ( 0.000 -1.461 -4.403) 4.639 0.953 ( 0.000 1.461 -4.403) 4.639 0.953 ( 0.000 -1.461 4.403) 4.639 0.953 ( 0.000 1.461 4.403) 4.639 1.082 ( 0.000 -1.629 -0.915) 1.868 1.082 ( 0.000 -1.629 0.915) 1.868 1.082 ( 0.000 1.629 -0.915) 1.868 1.082 ( 0.000 1.629 0.915) 1.868 1.124 ( 0.000 -1.425 -3.875) 4.129 1.124 ( 0.000 1.425 -3.875) 4.129 1.124 ( 0.000 -1.425 3.875) 4.129 1.124 ( 0.000 1.425 3.875) 4.129 1.169 ( 0.000 -2.896 -0.620) 2.962 1.169 ( 0.000 -2.896 0.620) 2.962 1.169 ( 0.000 2.896 -0.620) 2.962 1.169 ( 0.000 2.896 0.620) 2.962 1.370 ( 0.000 -5.075 -3.127) 5.961 1.370 ( 0.000 -5.075 3.127) 5.961 1.370 ( 0.000 5.075 -3.127) 5.961 1.370 ( 0.000 5.075 3.127) 5.961 1.636 ( 0.000 -5.481 -6.258) 8.319 1.636 ( 0.000 5.481 -6.258) 8.319 1.636 ( 0.000 -5.481 6.258) 8.319 1.636 ( 0.000 5.481 6.258) 8.319 1.739 ( 0.000 -6.589 -11.045) 12.861 1.739 ( 0.000 6.589 -11.045) 12.861 1.739 ( 0.000 -6.589 11.045) 12.861 1.739 ( 0.000 6.589 11.045) 12.861 1.946 ( 0.000 -0.848 -1.412) 1.647 1.946 ( 0.000 0.848 -1.412) 1.647 1.946 ( 0.000 -0.848 1.412) 1.647 1.946 ( 0.000 0.848 1.412) 1.647 2.136 ( 0.000 -10.959 -3.402) 11.475 2.136 ( 0.000 -10.959 3.402) 11.475 2.136 ( 0.000 10.959 -3.402) 11.475 2.136 ( 0.000 10.959 3.402) 11.475 2.199 ( 0.000 -1.318 -4.015) 4.225 2.199 ( 0.000 1.318 -4.015) 4.225 2.199 ( 0.000 -1.318 4.015) 4.225 2.199 ( 0.000 1.318 4.015) 4.225 2.469 ( 0.000 -0.908 -5.326) 5.403 2.469 ( 0.000 0.908 -5.326) 5.403 2.469 ( 0.000 -0.908 5.326) 5.403 2.469 ( 0.000 0.908 5.326) 5.403 2.598 ( 0.000 -0.267 -4.089) 4.098 2.598 ( 0.000 0.267 -4.089) 4.098 2.598 ( 0.000 -0.267 4.089) 4.098 2.598 ( 0.000 0.267 4.089) 4.098 2.781 ( 0.000 -8.945 -6.060) 10.805 2.781 ( 0.000 8.945 -6.060) 10.805 2.781 ( 0.000 -8.945 6.060) 10.805 2.781 ( 0.000 8.945 6.060) 10.805 3.412 ( 0.000 -1.272 -2.307) 2.634 3.412 ( 0.000 1.272 -2.307) 2.634 3.412 ( 0.000 -1.272 2.307) 2.634 3.412 ( 0.000 1.272 2.307) 2.634 3.517 ( 0.000 -2.365 -1.788) 2.965 3.517 ( 0.000 2.365 -1.788) 2.965 3.517 ( 0.000 -2.365 1.788) 2.965 3.517 ( 0.000 2.365 1.788) 2.965 3.617 ( 0.000 -1.712 -1.731) 2.434 3.617 ( 0.000 1.712 -1.731) 2.434 3.617 ( 0.000 -1.712 1.731) 2.434 3.617 ( 0.000 1.712 1.731) 2.434 3.661 ( 0.000 -1.822 -2.341) 2.966 3.661 ( 0.000 1.822 -2.341) 2.966 3.661 ( 0.000 -1.822 2.341) 2.966 3.661 ( 0.000 1.822 2.341) 2.966 3.817 ( 0.000 -1.043 -1.343) 1.700 3.817 ( 0.000 1.043 -1.343) 1.700 3.817 ( 0.000 -1.043 1.343) 1.700 3.817 ( 0.000 1.043 1.343) 1.700 4.253 ( 0.000 -5.462 -2.567) 6.035 4.253 ( 0.000 -5.462 2.567) 6.035 4.253 ( 0.000 5.462 -2.567) 6.035 4.253 ( 0.000 5.462 2.567) 6.035 4.866 ( 0.000 -3.135 -1.218) 3.364 4.866 ( 0.000 -3.135 1.218) 3.364 4.866 ( 0.000 3.135 -1.218) 3.364 4.866 ( 0.000 3.135 1.218) 3.364 5.039 ( 0.000 -2.266 -4.632) 5.157 5.039 ( 0.000 2.266 -4.632) 5.157 5.039 ( 0.000 -2.266 4.632) 5.157 5.039 ( 0.000 2.266 4.632) 5.157 5.620 ( 0.000 -1.370 -3.042) 3.336 5.620 ( 0.000 1.370 -3.042) 3.336 5.620 ( 0.000 -1.370 3.042) 3.336 5.620 ( 0.000 1.370 3.042) 3.336 ======================= Grid point 81 (30/32) ======================= q-point: ( 0.14 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -1.472 0.000 -0.311) 1.505 0.484 ( -1.472 0.000 0.311) 1.505 0.514 ( 1.318 0.000 -3.181) 3.443 0.514 ( 1.318 0.000 3.181) 3.443 0.603 ( 0.457 0.000 -0.767) 0.893 0.603 ( 0.457 0.000 0.767) 0.893 0.647 ( 3.241 0.000 -2.771) 4.264 0.647 ( 3.241 0.000 2.771) 4.264 0.684 ( 2.396 0.000 -6.900) 7.304 0.684 ( 2.396 -0.000 6.900) 7.304 0.726 ( 3.706 0.000 -1.459) 3.983 0.726 ( 3.706 0.000 1.459) 3.983 0.764 ( -2.224 0.000 -0.736) 2.342 0.764 ( -2.224 -0.000 0.736) 2.342 0.812 ( 0.454 0.000 -4.154) 4.179 0.812 ( 0.454 0.000 4.154) 4.179 0.882 ( -3.048 0.000 -5.720) 6.482 0.882 ( -3.048 0.000 5.720) 6.482 0.887 ( -0.347 -0.000 -2.602) 2.625 0.887 ( -0.347 0.000 2.602) 2.625 0.920 ( 1.344 0.000 -2.009) 2.417 0.920 ( 1.344 0.000 2.009) 2.417 0.991 ( 0.534 -0.000 -1.299) 1.405 0.991 ( 0.534 0.000 1.299) 1.405 1.018 ( -3.235 0.000 -0.850) 3.345 1.018 ( -3.235 0.000 0.850) 3.345 1.062 ( -1.032 0.000 -2.334) 2.552 1.062 ( -1.032 0.000 2.334) 2.552 1.107 ( -1.686 0.000 -0.887) 1.905 1.107 ( -1.686 0.000 0.887) 1.905 1.163 ( 1.725 0.000 -1.399) 2.221 1.163 ( 1.725 0.000 1.399) 2.221 1.221 ( 3.858 -0.000 -2.183) 4.433 1.221 ( 3.858 0.000 2.183) 4.433 1.232 ( 3.946 0.000 -2.399) 4.618 1.232 ( 3.946 -0.000 2.399) 4.618 1.288 ( -5.095 0.000 -6.541) 8.292 1.288 ( -5.095 0.000 6.541) 8.292 1.300 ( -4.680 -0.000 -5.791) 7.446 1.300 ( -4.680 -0.000 5.791) 7.446 1.590 ( -9.389 -0.000 -10.699) 14.235 1.590 ( -9.389 -0.000 10.699) 14.235 1.644 ( -2.445 -0.000 -5.039) 5.601 1.644 ( -2.445 0.000 5.039) 5.601 1.743 ( 6.563 0.000 -5.242) 8.399 1.743 ( 6.563 0.000 5.242) 8.399 1.798 ( 5.186 0.000 -10.858) 12.033 1.798 ( 5.186 -0.000 10.858) 12.033 1.932 ( -1.169 0.000 -1.965) 2.286 1.932 ( -1.169 0.000 1.965) 2.286 1.947 ( 0.577 0.000 -4.823) 4.857 1.947 ( 0.577 -0.000 4.823) 4.857 2.123 ( 0.791 -0.000 -3.472) 3.561 2.123 ( 0.791 -0.000 3.472) 3.561 2.176 ( -0.416 0.000 -9.370) 9.380 2.176 ( -0.416 -0.000 9.370) 9.380 2.228 ( 2.654 0.000 -4.693) 5.391 2.228 ( 2.654 0.000 4.693) 5.391 2.238 ( 3.180 0.000 -5.725) 6.549 2.238 ( 3.180 0.000 5.725) 6.549 2.422 ( 3.968 0.000 -3.284) 5.150 2.422 ( 3.968 -0.000 3.284) 5.150 2.504 ( -5.383 0.000 -3.923) 6.661 2.504 ( -5.383 0.000 3.923) 6.661 2.530 ( -6.255 0.000 -3.903) 7.373 2.530 ( -6.255 -0.000 3.903) 7.373 2.655 ( 8.298 -0.000 -6.225) 10.374 2.655 ( 8.298 0.000 6.225) 10.374 2.786 ( 0.695 0.000 -4.007) 4.067 2.786 ( 0.695 0.000 4.007) 4.067 2.805 ( 0.533 -0.000 -3.056) 3.102 2.805 ( 0.533 0.000 3.056) 3.102 3.405 ( 0.085 0.000 -2.058) 2.059 3.405 ( 0.085 0.000 2.058) 2.059 3.435 ( 0.745 0.000 -1.806) 1.953 3.435 ( 0.745 0.000 1.806) 1.953 3.531 ( 1.833 0.000 -1.254) 2.221 3.531 ( 1.833 0.000 1.254) 2.221 3.541 ( 2.295 0.000 -1.218) 2.598 3.541 ( 2.295 -0.000 1.218) 2.598 3.615 ( 1.130 0.000 -0.369) 1.188 3.615 ( 1.130 0.000 0.369) 1.188 3.624 ( -0.969 0.000 -1.719) 1.973 3.624 ( -0.969 0.000 1.719) 1.973 3.668 ( 1.665 -0.000 -0.298) 1.692 3.668 ( 1.665 0.000 0.298) 1.692 3.670 ( -0.063 0.000 -1.603) 1.604 3.670 ( -0.063 -0.000 1.603) 1.604 3.802 ( -0.855 0.000 -1.664) 1.871 3.802 ( -0.855 -0.000 1.664) 1.871 3.814 ( -0.669 0.000 -0.888) 1.112 3.814 ( -0.669 0.000 0.888) 1.112 4.123 ( -8.563 0.000 -1.928) 8.777 4.123 ( -8.563 0.000 1.928) 8.777 4.242 ( -4.578 0.000 -2.342) 5.142 4.242 ( -4.578 0.000 2.342) 5.142 4.864 ( 2.329 0.000 -0.589) 2.403 4.864 ( 2.329 0.000 0.589) 2.403 4.935 ( 2.975 0.000 -3.205) 4.373 4.935 ( 2.975 -0.000 3.205) 4.373 5.007 ( -1.383 0.000 -1.953) 2.393 5.007 ( -1.383 0.000 1.953) 2.393 5.043 ( -0.769 -0.000 -4.633) 4.697 5.043 ( -0.769 -0.000 4.633) 4.697 5.551 ( -6.365 0.000 -1.917) 6.647 5.551 ( -6.365 0.000 1.917) 6.647 5.554 ( -6.273 -0.000 -3.289) 7.083 5.554 ( -6.273 -0.000 3.289) 7.083 ======================= Grid point 85 (31/32) ======================= q-point: ( 0.29 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 1.795 0.000 -1.590) 2.397 0.485 ( 1.795 0.000 1.590) 2.397 0.560 ( 2.721 0.000 -0.677) 2.804 0.560 ( 2.721 0.000 0.677) 2.804 0.629 ( 2.466 -0.000 -1.804) 3.055 0.629 ( 2.466 0.000 1.804) 3.055 0.703 ( 2.571 0.000 -3.445) 4.298 0.703 ( 2.571 -0.000 3.445) 4.298 0.704 ( -1.765 -0.000 -2.240) 2.851 0.704 ( -1.765 0.000 2.240) 2.851 0.765 ( 3.290 -0.000 -4.423) 5.512 0.765 ( 3.290 -0.000 4.423) 5.512 0.770 ( -1.207 0.000 -2.163) 2.477 0.770 ( -1.207 0.000 2.163) 2.477 0.803 ( -1.665 0.000 -1.440) 2.201 0.803 ( -1.665 0.000 1.440) 2.201 0.860 ( 1.365 0.000 -1.776) 2.240 0.860 ( 1.365 0.000 1.776) 2.240 0.866 ( -1.519 -0.000 -1.329) 2.018 0.866 ( -1.519 -0.000 1.329) 2.018 0.944 ( 1.364 0.000 -1.991) 2.413 0.944 ( 1.364 0.000 1.991) 2.413 0.980 ( -1.050 0.000 -2.287) 2.516 0.980 ( -1.050 -0.000 2.287) 2.516 0.981 ( 0.233 0.000 -3.340) 3.348 0.981 ( 0.233 -0.000 3.340) 3.348 1.036 ( -2.851 0.000 -3.953) 4.874 1.036 ( -2.851 0.000 3.953) 4.874 1.063 ( -2.791 0.000 -2.158) 3.528 1.063 ( -2.791 0.000 2.158) 3.528 1.154 ( -3.732 0.000 -1.630) 4.072 1.154 ( -3.732 0.000 1.630) 4.072 1.175 ( -4.442 0.000 -2.349) 5.025 1.175 ( -4.442 0.000 2.349) 5.025 1.199 ( 1.116 -0.000 -1.399) 1.789 1.199 ( 1.116 -0.000 1.399) 1.789 1.342 ( 0.714 0.000 -3.173) 3.253 1.342 ( 0.714 0.000 3.173) 3.253 1.376 ( 7.846 0.000 -8.339) 11.449 1.376 ( 7.846 0.000 8.339) 11.449 1.423 ( -1.572 -0.000 -7.311) 7.478 1.423 ( -1.572 -0.000 7.311) 7.478 1.518 ( -8.407 -0.000 -4.421) 9.499 1.518 ( -8.407 0.000 4.421) 9.499 1.826 ( 0.335 0.000 -5.760) 5.770 1.826 ( 0.335 0.000 5.760) 5.770 1.892 ( -1.769 0.000 -0.215) 1.782 1.892 ( -1.769 -0.000 0.215) 1.782 1.947 ( 6.552 -0.000 -6.410) 9.166 1.947 ( 6.552 0.000 6.410) 9.166 1.996 ( 4.406 0.000 -6.330) 7.713 1.996 ( 4.406 -0.000 6.330) 7.713 2.143 ( 0.975 0.000 -4.626) 4.727 2.143 ( 0.975 -0.000 4.626) 4.727 2.157 ( -0.605 0.000 -8.069) 8.091 2.157 ( -0.605 -0.000 8.069) 8.091 2.260 ( -1.919 0.000 -3.257) 3.780 2.260 ( -1.919 0.000 3.257) 3.780 2.275 ( -2.293 0.000 -4.422) 4.981 2.275 ( -2.293 -0.000 4.422) 4.981 2.417 ( -0.165 0.000 -2.015) 2.021 2.417 ( -0.165 -0.000 2.015) 2.021 2.422 ( 0.488 0.000 -1.761) 1.827 2.422 ( 0.488 -0.000 1.761) 1.827 2.585 ( 9.481 0.000 -6.356) 11.414 2.585 ( 9.481 0.000 6.356) 11.414 2.766 ( -1.199 -0.000 -1.588) 1.990 2.766 ( -1.199 -0.000 1.588) 1.990 2.775 ( -2.308 0.000 -3.881) 4.515 2.775 ( -2.308 0.000 3.881) 4.515 2.820 ( 4.001 0.000 -3.692) 5.445 2.820 ( 4.001 0.000 3.692) 5.445 3.410 ( 0.411 0.000 -2.019) 2.061 3.410 ( 0.411 0.000 2.019) 2.061 3.434 ( -0.301 0.000 -1.646) 1.673 3.434 ( -0.301 0.000 1.646) 1.673 3.580 ( 2.640 0.000 -1.836) 3.216 3.580 ( 2.640 0.000 1.836) 3.216 3.598 ( 2.550 -0.000 -1.587) 3.003 3.598 ( 2.550 -0.000 1.587) 3.003 3.604 ( -0.733 0.000 -2.214) 2.333 3.604 ( -0.733 0.000 2.214) 2.333 3.636 ( -0.427 0.000 -0.875) 0.973 3.636 ( -0.427 -0.000 0.875) 0.973 3.671 ( 1.304 0.000 -2.061) 2.439 3.671 ( 1.304 0.000 2.061) 2.439 3.699 ( 1.232 0.000 -0.558) 1.353 3.699 ( 1.232 0.000 0.558) 1.353 3.792 ( -1.514 -0.000 -1.104) 1.874 3.792 ( -1.514 0.000 1.104) 1.874 3.799 ( 1.051 -0.000 -1.198) 1.594 3.799 ( 1.051 0.000 1.198) 1.594 3.950 ( -8.256 0.000 -1.567) 8.403 3.950 ( -8.256 0.000 1.567) 8.403 4.113 ( -7.463 0.000 -1.457) 7.604 4.113 ( -7.463 0.000 1.457) 7.604 4.923 ( 2.482 -0.000 -2.728) 3.688 4.923 ( 2.482 -0.000 2.728) 3.688 4.933 ( -1.775 0.000 -4.004) 4.380 4.933 ( -1.775 0.000 4.004) 4.380 5.017 ( -1.257 -0.000 -3.016) 3.267 5.017 ( -1.257 0.000 3.016) 3.267 5.024 ( 1.883 0.000 -3.319) 3.816 5.024 ( 1.883 0.000 3.319) 3.816 5.404 ( -7.552 -0.000 -0.703) 7.585 5.404 ( -7.552 0.000 0.703) 7.585 5.407 ( -7.560 -0.000 -2.875) 8.088 5.407 ( -7.560 0.000 2.875) 8.088 ======================= Grid point 89 (32/32) ======================= q-point: ( 0.43 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 4.134 -0.000 -0.861) 4.222 0.548 ( 4.134 0.000 0.861) 4.222 0.609 ( 0.822 0.000 -1.687) 1.877 0.609 ( 0.822 0.000 1.687) 1.877 0.649 ( -0.726 0.000 -2.255) 2.369 0.649 ( -0.726 0.000 2.255) 2.369 0.696 ( 2.371 -0.000 -2.971) 3.801 0.696 ( 2.371 0.000 2.971) 3.801 0.705 ( -4.014 0.000 -2.170) 4.563 0.705 ( -4.014 0.000 2.170) 4.563 0.747 ( -1.096 0.000 -2.985) 3.180 0.747 ( -1.096 0.000 2.985) 3.180 0.768 ( 1.491 0.000 -6.112) 6.291 0.768 ( 1.491 -0.000 6.112) 6.291 0.821 ( 0.387 0.000 -2.103) 2.138 0.821 ( 0.387 0.000 2.103) 2.138 0.843 ( 0.897 0.000 -5.287) 5.363 0.843 ( 0.897 0.000 5.287) 5.363 0.875 ( 0.325 0.000 -1.651) 1.683 0.875 ( 0.325 0.000 1.651) 1.683 0.934 ( -3.893 -0.000 -1.647) 4.227 0.934 ( -3.893 -0.000 1.647) 4.227 0.937 ( -3.599 0.000 -2.662) 4.477 0.937 ( -3.599 0.000 2.662) 4.477 1.009 ( 2.506 0.000 -2.474) 3.522 1.009 ( 2.506 -0.000 2.474) 3.522 1.023 ( 3.456 0.000 -1.214) 3.663 1.023 ( 3.456 0.000 1.214) 3.663 1.059 ( 2.370 0.000 -4.669) 5.236 1.059 ( 2.370 0.000 4.669) 5.236 1.102 ( -2.482 0.000 -1.012) 2.680 1.102 ( -2.482 0.000 1.012) 2.680 1.109 ( -1.470 0.000 -2.127) 2.586 1.109 ( -1.470 0.000 2.127) 2.586 1.183 ( -5.229 0.000 -4.535) 6.921 1.183 ( -5.229 0.000 4.535) 6.921 1.273 ( 1.295 0.000 -8.926) 9.020 1.273 ( 1.295 0.000 8.926) 9.020 1.358 ( -6.599 0.000 -5.627) 8.673 1.358 ( -6.599 0.000 5.627) 8.673 1.557 ( 9.291 -0.000 -8.540) 12.619 1.557 ( 9.291 0.000 8.540) 12.619 1.575 ( 9.518 -0.000 -5.754) 11.122 1.575 ( 9.518 -0.000 5.754) 11.122 1.762 ( -5.819 0.000 -5.552) 8.043 1.762 ( -5.819 0.000 5.552) 8.043 1.798 ( -7.407 0.000 -6.844) 10.085 1.798 ( -7.407 -0.000 6.844) 10.085 2.057 ( 3.901 -0.000 -6.654) 7.713 2.057 ( 3.901 0.000 6.654) 7.713 2.074 ( 2.530 -0.000 -0.750) 2.639 2.074 ( 2.530 0.000 0.750) 2.639 2.154 ( 0.002 -0.000 -4.031) 4.031 2.154 ( 0.002 -0.000 4.031) 4.031 2.155 ( 0.063 0.000 -5.777) 5.778 2.155 ( 0.063 -0.000 5.777) 5.778 2.178 ( -3.515 0.000 -2.208) 4.151 2.178 ( -3.515 -0.000 2.208) 4.151 2.181 ( -3.853 0.000 -2.729) 4.722 2.181 ( -3.853 -0.000 2.729) 4.722 2.521 ( 7.723 -0.000 -5.960) 9.755 2.521 ( 7.723 0.000 5.960) 9.755 2.527 ( 7.653 0.000 -6.089) 9.780 2.527 ( 7.653 -0.000 6.089) 9.780 2.679 ( -6.350 0.000 -5.542) 8.428 2.679 ( -6.350 -0.000 5.542) 8.428 2.683 ( -6.008 -0.000 -5.303) 8.013 2.683 ( -6.008 0.000 5.303) 8.013 2.766 ( 7.328 -0.000 -5.970) 9.452 2.766 ( 7.328 0.000 5.970) 9.452 2.860 ( -1.390 0.000 -5.855) 6.018 2.860 ( -1.390 0.000 5.855) 6.018 3.422 ( 0.752 0.000 -2.458) 2.571 3.422 ( 0.752 0.000 2.458) 2.571 3.432 ( -0.113 0.000 -2.856) 2.858 3.432 ( -0.113 0.000 2.856) 2.858 3.593 ( -0.113 0.000 -1.911) 1.915 3.593 ( -0.113 0.000 1.911) 1.915 3.601 ( -1.050 -0.000 -0.358) 1.109 3.601 ( -1.050 -0.000 0.358) 1.109 3.627 ( 1.577 0.000 -1.836) 2.420 3.627 ( 1.577 0.000 1.836) 2.420 3.638 ( 0.420 0.000 -0.691) 0.808 3.638 ( 0.420 0.000 0.691) 0.808 3.701 ( 1.283 0.000 -3.770) 3.982 3.701 ( 1.283 0.000 3.770) 3.982 3.716 ( 0.344 0.000 -1.869) 1.900 3.716 ( 0.344 0.000 1.869) 1.900 3.763 ( -0.671 -0.000 -0.986) 1.192 3.763 ( -0.671 0.000 0.986) 1.192 3.803 ( -3.926 0.000 -1.150) 4.091 3.803 ( -3.926 0.000 1.150) 4.091 3.871 ( 3.615 0.000 -1.634) 3.967 3.871 ( 3.615 0.000 1.634) 3.967 3.974 ( -6.276 0.000 -0.322) 6.284 3.974 ( -6.276 0.000 0.322) 6.284 4.910 ( -0.183 0.000 -2.101) 2.109 4.910 ( -0.183 0.000 2.101) 2.109 4.927 ( -1.413 -0.000 -3.156) 3.458 4.927 ( -1.413 -0.000 3.156) 3.458 5.025 ( 1.579 0.000 -2.593) 3.036 5.025 ( 1.579 -0.000 2.593) 3.036 5.044 ( -0.004 0.000 -3.574) 3.574 5.044 ( -0.004 0.000 3.574) 3.574 5.290 ( -3.212 0.000 -0.526) 3.255 5.290 ( -3.212 -0.000 0.526) 3.255 5.292 ( -3.364 0.000 -1.228) 3.581 5.292 ( -3.364 0.000 1.228) 3.581 =================== 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 3/9072 10.0 2.532 0.910 1.962 0.000 0.000 0.000 3/9072 20.0 1.175 0.327 0.984 0.000 0.000 0.000 3/9072 30.0 0.913 0.225 0.783 0.000 0.000 0.000 3/9072 40.0 0.775 0.179 0.668 0.000 0.000 0.000 3/9072 50.0 0.672 0.149 0.581 0.000 0.000 0.000 3/9072 60.0 0.592 0.127 0.511 0.000 0.000 0.000 3/9072 70.0 0.527 0.111 0.455 0.000 0.000 0.000 3/9072 80.0 0.475 0.099 0.409 0.000 0.000 0.000 3/9072 90.0 0.431 0.089 0.371 0.000 0.000 0.000 3/9072 100.0 0.394 0.081 0.340 0.000 0.000 0.000 3/9072 110.0 0.363 0.074 0.313 0.000 0.000 0.000 3/9072 120.0 0.336 0.068 0.289 0.000 0.000 0.000 3/9072 130.0 0.313 0.063 0.269 0.000 0.000 0.000 3/9072 140.0 0.292 0.059 0.252 0.000 0.000 0.000 3/9072 150.0 0.274 0.055 0.236 0.000 0.000 0.000 3/9072 160.0 0.259 0.052 0.223 0.000 0.000 0.000 3/9072 170.0 0.244 0.049 0.210 0.000 0.000 0.000 3/9072 180.0 0.232 0.046 0.199 0.000 0.000 0.000 3/9072 190.0 0.220 0.044 0.189 0.000 0.000 0.000 3/9072 200.0 0.210 0.042 0.180 0.000 0.000 0.000 3/9072 210.0 0.200 0.040 0.172 0.000 0.000 0.000 3/9072 220.0 0.191 0.038 0.165 0.000 0.000 0.000 3/9072 230.0 0.183 0.036 0.158 0.000 0.000 0.000 3/9072 240.0 0.176 0.035 0.151 0.000 0.000 0.000 3/9072 250.0 0.169 0.033 0.146 0.000 0.000 0.000 3/9072 260.0 0.163 0.032 0.140 0.000 0.000 0.000 3/9072 270.0 0.157 0.031 0.135 0.000 0.000 0.000 3/9072 280.0 0.152 0.030 0.130 0.000 0.000 0.000 3/9072 290.0 0.147 0.029 0.126 0.000 0.000 0.000 3/9072 300.0 0.142 0.028 0.122 0.000 0.000 0.000 3/9072 310.0 0.137 0.027 0.118 0.000 0.000 0.000 3/9072 320.0 0.133 0.026 0.114 0.000 0.000 0.000 3/9072 330.0 0.129 0.025 0.111 0.000 0.000 0.000 3/9072 340.0 0.125 0.025 0.108 0.000 0.000 0.000 3/9072 350.0 0.122 0.024 0.105 0.000 0.000 0.000 3/9072 360.0 0.119 0.023 0.102 0.000 0.000 0.000 3/9072 370.0 0.115 0.023 0.099 0.000 0.000 0.000 3/9072 380.0 0.112 0.022 0.097 0.000 0.000 0.000 3/9072 390.0 0.110 0.022 0.094 0.000 0.000 0.000 3/9072 400.0 0.107 0.021 0.092 0.000 0.000 0.000 3/9072 410.0 0.104 0.021 0.090 0.000 0.000 0.000 3/9072 420.0 0.102 0.020 0.088 0.000 0.000 0.000 3/9072 430.0 0.100 0.020 0.086 0.000 0.000 0.000 3/9072 440.0 0.097 0.019 0.084 0.000 0.000 0.000 3/9072 450.0 0.095 0.019 0.082 0.000 0.000 0.000 3/9072 460.0 0.093 0.018 0.080 0.000 0.000 0.000 3/9072 470.0 0.091 0.018 0.078 0.000 0.000 0.000 3/9072 480.0 0.089 0.018 0.077 0.000 0.000 0.000 3/9072 490.0 0.088 0.017 0.075 0.000 0.000 0.000 3/9072 500.0 0.086 0.017 0.074 0.000 0.000 0.000 3/9072 510.0 0.084 0.017 0.072 0.000 0.000 0.000 3/9072 520.0 0.083 0.016 0.071 0.000 0.000 0.000 3/9072 530.0 0.081 0.016 0.070 0.000 0.000 0.000 3/9072 540.0 0.080 0.016 0.068 0.000 0.000 0.000 3/9072 550.0 0.078 0.015 0.067 0.000 0.000 0.000 3/9072 560.0 0.077 0.015 0.066 0.000 0.000 0.000 3/9072 570.0 0.075 0.015 0.065 0.000 0.000 0.000 3/9072 580.0 0.074 0.015 0.064 0.000 0.000 0.000 3/9072 590.0 0.073 0.014 0.063 0.000 0.000 0.000 3/9072 600.0 0.072 0.014 0.062 0.000 0.000 0.000 3/9072 610.0 0.070 0.014 0.061 0.000 0.000 0.000 3/9072 620.0 0.069 0.014 0.060 0.000 0.000 0.000 3/9072 630.0 0.068 0.013 0.059 0.000 0.000 0.000 3/9072 640.0 0.067 0.013 0.058 0.000 0.000 0.000 3/9072 650.0 0.066 0.013 0.057 0.000 0.000 0.000 3/9072 660.0 0.065 0.013 0.056 0.000 0.000 0.000 3/9072 670.0 0.064 0.013 0.055 0.000 0.000 0.000 3/9072 680.0 0.063 0.012 0.054 0.000 0.000 0.000 3/9072 690.0 0.062 0.012 0.054 0.000 0.000 0.000 3/9072 700.0 0.061 0.012 0.053 0.000 0.000 0.000 3/9072 710.0 0.061 0.012 0.052 0.000 0.000 0.000 3/9072 720.0 0.060 0.012 0.051 0.000 0.000 0.000 3/9072 730.0 0.059 0.012 0.051 0.000 0.000 0.000 3/9072 740.0 0.058 0.011 0.050 0.000 0.000 0.000 3/9072 750.0 0.057 0.011 0.049 0.000 0.000 0.000 3/9072 760.0 0.057 0.011 0.049 0.000 0.000 0.000 3/9072 770.0 0.056 0.011 0.048 0.000 0.000 0.000 3/9072 780.0 0.055 0.011 0.047 0.000 0.000 0.000 3/9072 790.0 0.055 0.011 0.047 0.000 0.000 0.000 3/9072 800.0 0.054 0.011 0.046 0.000 0.000 0.000 3/9072 810.0 0.053 0.010 0.046 0.000 0.000 0.000 3/9072 820.0 0.053 0.010 0.045 0.000 0.000 0.000 3/9072 830.0 0.052 0.010 0.045 0.000 0.000 0.000 3/9072 840.0 0.051 0.010 0.044 0.000 0.000 0.000 3/9072 850.0 0.051 0.010 0.044 0.000 0.000 0.000 3/9072 860.0 0.050 0.010 0.043 0.000 0.000 0.000 3/9072 870.0 0.050 0.010 0.043 0.000 0.000 0.000 3/9072 880.0 0.049 0.010 0.042 0.000 0.000 0.000 3/9072 890.0 0.048 0.009 0.042 0.000 0.000 0.000 3/9072 900.0 0.048 0.009 0.041 0.000 0.000 0.000 3/9072 910.0 0.047 0.009 0.041 0.000 0.000 0.000 3/9072 920.0 0.047 0.009 0.040 0.000 0.000 0.000 3/9072 930.0 0.046 0.009 0.040 0.000 0.000 0.000 3/9072 940.0 0.046 0.009 0.039 0.000 0.000 0.000 3/9072 950.0 0.045 0.009 0.039 0.000 0.000 0.000 3/9072 960.0 0.045 0.009 0.039 0.000 0.000 0.000 3/9072 970.0 0.044 0.009 0.038 0.000 0.000 0.000 3/9072 980.0 0.044 0.009 0.038 0.000 0.000 0.000 3/9072 990.0 0.044 0.009 0.037 0.000 0.000 0.000 3/9072 1000.0 0.043 0.008 0.037 0.000 0.000 0.000 3/9072 Thermal conductivity related properties were written into "kappa-m726.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:06:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|