----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:34:04]------------------------- 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 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.709161678710886 0.000000000000000 0.000000000000000 b -3.354580839355443 5.810304451860676 0.000000000000000 c 0.000000000000000 0.000000000000000 16.380517030000000 Atomic positions (fractional): *1 Na 0.16571957320351 0.33143914640703 0.07933995200845 22.990 2 Na 0.16571957320351 0.33143914640703 0.42066004799155 22.990 *3 Na 0.05556596530998 0.52778298265499 0.25000000000000 22.990 4 Na 0.16571957320351 0.83428042679649 0.42066004799155 22.990 5 Na 0.16571957320351 0.83428042679649 0.07933995200845 22.990 6 Na 0.47221701734501 0.52778298265499 0.25000000000000 22.990 7 Na 0.47221701734501 0.94443403469002 0.25000000000000 22.990 8 Na 0.33143914640703 0.16571957320351 0.92066004799155 22.990 9 Na 0.33143914640703 0.16571957320351 0.57933995200845 22.990 10 Na 0.66856085359297 0.83428042679649 0.07933995200845 22.990 11 Na 0.66856085359297 0.83428042679649 0.42066004799155 22.990 12 Na 0.52778298265499 0.05556596530998 0.75000000000000 22.990 13 Na 0.52778298265499 0.47221701734501 0.75000000000000 22.990 14 Na 0.83428042679649 0.16571957320351 0.92066004799155 22.990 15 Na 0.83428042679649 0.16571957320351 0.57933995200845 22.990 16 Na 0.94443403469002 0.47221701734501 0.75000000000000 22.990 17 Na 0.83428042679649 0.66856085359297 0.92066004799155 22.990 18 Na 0.83428042679649 0.66856085359297 0.57933995200845 22.990 *19 I 0.33333333333333 0.66666666666667 0.89939652324429 126.904 *20 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 21 I 0.33333333333333 0.66666666666667 0.60060347675571 126.904 22 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 23 I 0.66666666666667 0.33333333333333 0.39939652324429 126.904 24 I 0.66666666666667 0.33333333333333 0.10060347675571 126.904 *25 O 0.33333333333333 0.66666666666667 0.14967878508517 15.999 *26 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 27 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 28 O 0.33333333333333 0.66666666666667 0.35032121491483 15.999 29 O 0.66666666666667 0.33333333333333 0.64967878508517 15.999 30 O 0.66666666666667 0.33333333333333 0.85032121491483 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.709161678710886 0.000000000000000 0.000000000000000 b -3.354580839355443 5.810304451860676 0.000000000000000 c 0.000000000000000 0.000000000000000 16.380517030000000 Atomic positions (fractional): *1 Na 0.16571957320351 0.33143914640703 0.07933995200845 22.990 > 1 2 Na 0.16571957320351 0.33143914640703 0.42066004799155 22.990 > 2 *3 Na 0.05556596530998 0.52778298265499 0.25000000000000 22.990 > 3 4 Na 0.16571957320351 0.83428042679649 0.42066004799155 22.990 > 4 5 Na 0.16571957320351 0.83428042679649 0.07933995200845 22.990 > 5 6 Na 0.47221701734501 0.52778298265499 0.25000000000000 22.990 > 6 7 Na 0.47221701734501 0.94443403469002 0.25000000000000 22.990 > 7 8 Na 0.33143914640703 0.16571957320351 0.92066004799155 22.990 > 8 9 Na 0.33143914640703 0.16571957320351 0.57933995200845 22.990 > 9 10 Na 0.66856085359297 0.83428042679649 0.07933995200845 22.990 > 10 11 Na 0.66856085359297 0.83428042679649 0.42066004799155 22.990 > 11 12 Na 0.52778298265499 0.05556596530998 0.75000000000000 22.990 > 12 13 Na 0.52778298265499 0.47221701734501 0.75000000000000 22.990 > 13 14 Na 0.83428042679649 0.16571957320351 0.92066004799155 22.990 > 14 15 Na 0.83428042679649 0.16571957320351 0.57933995200845 22.990 > 15 16 Na 0.94443403469002 0.47221701734501 0.75000000000000 22.990 > 16 17 Na 0.83428042679649 0.66856085359297 0.92066004799155 22.990 > 17 18 Na 0.83428042679649 0.66856085359297 0.57933995200845 22.990 > 18 *19 I 0.33333333333333 0.66666666666667 0.89939652324429 126.904 > 19 *20 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 20 21 I 0.33333333333333 0.66666666666667 0.60060347675571 126.904 > 21 22 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 22 23 I 0.66666666666667 0.33333333333333 0.39939652324429 126.904 > 23 24 I 0.66666666666667 0.33333333333333 0.10060347675571 126.904 > 24 *25 O 0.33333333333333 0.66666666666667 0.14967878508517 15.999 > 25 *26 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 26 27 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 27 28 O 0.33333333333333 0.66666666666667 0.35032121491483 15.999 > 28 29 O 0.66666666666667 0.33333333333333 0.64967878508517 15.999 > 29 30 O 0.66666666666667 0.33333333333333 0.85032121491483 15.999 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.418323357421771 0.000000000000000 0.000000000000000 b -6.709161678710886 11.620608903721353 0.000000000000000 c 0.000000000000000 0.000000000000000 16.380517030000000 Atomic positions (fractional): *1 Na 0.08285978660176 0.16571957320351 0.07933995200845 22.990 > 1 2 Na 0.58285978660176 0.16571957320351 0.07933995200845 22.990 > 1 3 Na 0.08285978660176 0.66571957320351 0.07933995200845 22.990 > 1 4 Na 0.58285978660176 0.66571957320351 0.07933995200845 22.990 > 1 5 Na 0.08285978660176 0.16571957320351 0.42066004799155 22.990 > 2 6 Na 0.58285978660176 0.16571957320351 0.42066004799155 22.990 > 2 7 Na 0.08285978660176 0.66571957320351 0.42066004799155 22.990 > 2 8 Na 0.58285978660176 0.66571957320351 0.42066004799155 22.990 > 2 *9 Na 0.02778298265499 0.26389149132750 0.25000000000000 22.990 > 3 10 Na 0.52778298265499 0.26389149132750 0.25000000000000 22.990 > 3 11 Na 0.02778298265499 0.76389149132750 0.25000000000000 22.990 > 3 12 Na 0.52778298265499 0.76389149132750 0.25000000000000 22.990 > 3 13 Na 0.08285978660176 0.41714021339824 0.42066004799155 22.990 > 4 14 Na 0.58285978660176 0.41714021339824 0.42066004799155 22.990 > 4 15 Na 0.08285978660176 0.91714021339824 0.42066004799155 22.990 > 4 16 Na 0.58285978660176 0.91714021339824 0.42066004799155 22.990 > 4 17 Na 0.08285978660176 0.41714021339824 0.07933995200845 22.990 > 5 18 Na 0.58285978660176 0.41714021339824 0.07933995200845 22.990 > 5 19 Na 0.08285978660176 0.91714021339824 0.07933995200845 22.990 > 5 20 Na 0.58285978660176 0.91714021339824 0.07933995200845 22.990 > 5 21 Na 0.23610850867250 0.26389149132750 0.25000000000000 22.990 > 6 22 Na 0.73610850867250 0.26389149132750 0.25000000000000 22.990 > 6 23 Na 0.23610850867250 0.76389149132750 0.25000000000000 22.990 > 6 24 Na 0.73610850867250 0.76389149132750 0.25000000000000 22.990 > 6 25 Na 0.23610850867250 0.47221701734501 0.25000000000000 22.990 > 7 26 Na 0.73610850867250 0.47221701734501 0.25000000000000 22.990 > 7 27 Na 0.23610850867250 0.97221701734501 0.25000000000000 22.990 > 7 28 Na 0.73610850867250 0.97221701734501 0.25000000000000 22.990 > 7 29 Na 0.16571957320351 0.08285978660176 0.92066004799155 22.990 > 8 30 Na 0.66571957320351 0.08285978660176 0.92066004799155 22.990 > 8 31 Na 0.16571957320351 0.58285978660176 0.92066004799155 22.990 > 8 32 Na 0.66571957320351 0.58285978660176 0.92066004799155 22.990 > 8 33 Na 0.16571957320351 0.08285978660176 0.57933995200845 22.990 > 9 34 Na 0.66571957320351 0.08285978660176 0.57933995200845 22.990 > 9 35 Na 0.16571957320351 0.58285978660176 0.57933995200845 22.990 > 9 36 Na 0.66571957320351 0.58285978660176 0.57933995200845 22.990 > 9 37 Na 0.33428042679649 0.41714021339824 0.07933995200845 22.990 > 10 38 Na 0.83428042679649 0.41714021339824 0.07933995200845 22.990 > 10 39 Na 0.33428042679649 0.91714021339824 0.07933995200845 22.990 > 10 40 Na 0.83428042679649 0.91714021339824 0.07933995200845 22.990 > 10 41 Na 0.33428042679649 0.41714021339824 0.42066004799155 22.990 > 11 42 Na 0.83428042679649 0.41714021339824 0.42066004799155 22.990 > 11 43 Na 0.33428042679649 0.91714021339824 0.42066004799155 22.990 > 11 44 Na 0.83428042679649 0.91714021339824 0.42066004799155 22.990 > 11 45 Na 0.26389149132750 0.02778298265499 0.75000000000000 22.990 > 12 46 Na 0.76389149132750 0.02778298265499 0.75000000000000 22.990 > 12 47 Na 0.26389149132750 0.52778298265499 0.75000000000000 22.990 > 12 48 Na 0.76389149132750 0.52778298265499 0.75000000000000 22.990 > 12 49 Na 0.26389149132750 0.23610850867250 0.75000000000000 22.990 > 13 50 Na 0.76389149132750 0.23610850867250 0.75000000000000 22.990 > 13 51 Na 0.26389149132750 0.73610850867250 0.75000000000000 22.990 > 13 52 Na 0.76389149132750 0.73610850867250 0.75000000000000 22.990 > 13 53 Na 0.41714021339824 0.08285978660176 0.92066004799155 22.990 > 14 54 Na 0.91714021339824 0.08285978660176 0.92066004799155 22.990 > 14 55 Na 0.41714021339824 0.58285978660176 0.92066004799155 22.990 > 14 56 Na 0.91714021339824 0.58285978660176 0.92066004799155 22.990 > 14 57 Na 0.41714021339824 0.08285978660176 0.57933995200845 22.990 > 15 58 Na 0.91714021339824 0.08285978660176 0.57933995200845 22.990 > 15 59 Na 0.41714021339824 0.58285978660176 0.57933995200845 22.990 > 15 60 Na 0.91714021339824 0.58285978660176 0.57933995200845 22.990 > 15 61 Na 0.47221701734501 0.23610850867250 0.75000000000000 22.990 > 16 62 Na 0.97221701734501 0.23610850867250 0.75000000000000 22.990 > 16 63 Na 0.47221701734501 0.73610850867250 0.75000000000000 22.990 > 16 64 Na 0.97221701734501 0.73610850867250 0.75000000000000 22.990 > 16 65 Na 0.41714021339824 0.33428042679649 0.92066004799155 22.990 > 17 66 Na 0.91714021339824 0.33428042679649 0.92066004799155 22.990 > 17 67 Na 0.41714021339824 0.83428042679649 0.92066004799155 22.990 > 17 68 Na 0.91714021339824 0.83428042679649 0.92066004799155 22.990 > 17 69 Na 0.41714021339824 0.33428042679649 0.57933995200845 22.990 > 18 70 Na 0.91714021339824 0.33428042679649 0.57933995200845 22.990 > 18 71 Na 0.41714021339824 0.83428042679649 0.57933995200845 22.990 > 18 72 Na 0.91714021339824 0.83428042679649 0.57933995200845 22.990 > 18 *73 I 0.16666666666667 0.33333333333333 0.89939652324429 126.904 > 19 74 I 0.66666666666667 0.33333333333333 0.89939652324429 126.904 > 19 75 I 0.16666666666667 0.83333333333333 0.89939652324429 126.904 > 19 76 I 0.66666666666667 0.83333333333333 0.89939652324429 126.904 > 19 *77 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 20 78 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 20 79 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 20 80 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 20 81 I 0.16666666666667 0.33333333333333 0.60060347675571 126.904 > 21 82 I 0.66666666666667 0.33333333333333 0.60060347675571 126.904 > 21 83 I 0.16666666666667 0.83333333333333 0.60060347675571 126.904 > 21 84 I 0.66666666666667 0.83333333333333 0.60060347675571 126.904 > 21 85 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 22 86 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 22 87 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 22 88 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 22 89 I 0.33333333333333 0.16666666666667 0.39939652324429 126.904 > 23 90 I 0.83333333333333 0.16666666666667 0.39939652324429 126.904 > 23 91 I 0.33333333333333 0.66666666666667 0.39939652324429 126.904 > 23 92 I 0.83333333333333 0.66666666666667 0.39939652324429 126.904 > 23 93 I 0.33333333333333 0.16666666666667 0.10060347675571 126.904 > 24 94 I 0.83333333333333 0.16666666666667 0.10060347675571 126.904 > 24 95 I 0.33333333333333 0.66666666666667 0.10060347675571 126.904 > 24 96 I 0.83333333333333 0.66666666666667 0.10060347675571 126.904 > 24 *97 O 0.16666666666667 0.33333333333333 0.14967878508517 15.999 > 25 98 O 0.66666666666667 0.33333333333333 0.14967878508517 15.999 > 25 99 O 0.16666666666667 0.83333333333333 0.14967878508517 15.999 > 25 100 O 0.66666666666667 0.83333333333333 0.14967878508517 15.999 > 25 *101 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 26 102 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 26 103 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 26 104 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 26 105 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 27 106 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 27 107 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 27 108 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 27 109 O 0.16666666666667 0.33333333333333 0.35032121491483 15.999 > 28 110 O 0.66666666666667 0.33333333333333 0.35032121491483 15.999 > 28 111 O 0.16666666666667 0.83333333333333 0.35032121491483 15.999 > 28 112 O 0.66666666666667 0.83333333333333 0.35032121491483 15.999 > 28 113 O 0.33333333333333 0.16666666666667 0.64967878508517 15.999 > 29 114 O 0.83333333333333 0.16666666666667 0.64967878508517 15.999 > 29 115 O 0.33333333333333 0.66666666666667 0.64967878508517 15.999 > 29 116 O 0.83333333333333 0.66666666666667 0.64967878508517 15.999 > 29 117 O 0.33333333333333 0.16666666666667 0.85032121491483 15.999 > 30 118 O 0.83333333333333 0.16666666666667 0.85032121491483 15.999 > 30 119 O 0.33333333333333 0.66666666666667 0.85032121491483 15.999 > 30 120 O 0.83333333333333 0.66666666666667 0.85032121491483 15.999 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7824770 -0.0000000 0.0000000 0.0000000 3.7824770 0.0000000 0.0000000 0.0000000 3.9382206 -------------------------- Born effective charges -------------------------- 1 Na 1.1695666 -0.0000000 -0.0000000 -0.0000000 0.9601680 -0.1294622 0.0000000 -0.1451224 1.0800902 2 Na 1.1695666 -0.0000000 0.0000000 -0.0000000 0.9601680 0.1294622 0.0000000 0.1451224 1.0800902 3 Na 1.0384466 -0.0608383 0.0000000 -0.0608383 1.1086967 0.0000000 0.0000000 0.0000000 1.0710671 4 Na 1.0125177 0.0906722 0.1121176 0.0906722 1.1172169 -0.0647311 0.1256796 -0.0725612 1.0800902 5 Na 1.0125177 0.0906722 -0.1121176 0.0906722 1.1172169 0.0647311 -0.1256796 0.0725612 1.0800902 6 Na 1.0384466 0.0608383 0.0000000 0.0608383 1.1086967 0.0000000 0.0000000 0.0000000 1.0710671 7 Na 1.1438217 -0.0000000 0.0000000 -0.0000000 1.0033216 0.0000000 0.0000000 0.0000000 1.0710671 8 Na 1.0125177 -0.0906722 0.1121176 -0.0906722 1.1172169 0.0647311 0.1256796 0.0725612 1.0800902 9 Na 1.0125177 -0.0906722 -0.1121176 -0.0906722 1.1172169 -0.0647311 -0.1256796 -0.0725612 1.0800902 10 Na 1.0125177 -0.0906722 0.1121176 -0.0906722 1.1172169 0.0647311 0.1256796 0.0725612 1.0800902 11 Na 1.0125177 -0.0906722 -0.1121176 -0.0906722 1.1172169 -0.0647311 -0.1256796 -0.0725612 1.0800902 12 Na 1.1438217 -0.0000000 0.0000000 -0.0000000 1.0033216 0.0000000 0.0000000 0.0000000 1.0710671 13 Na 1.0384466 0.0608383 0.0000000 0.0608383 1.1086967 0.0000000 0.0000000 0.0000000 1.0710671 14 Na 1.0125177 0.0906722 -0.1121176 0.0906722 1.1172169 0.0647311 -0.1256796 0.0725612 1.0800902 15 Na 1.0125177 0.0906722 0.1121176 0.0906722 1.1172169 -0.0647311 0.1256796 -0.0725612 1.0800902 16 Na 1.0384466 -0.0608383 0.0000000 -0.0608383 1.1086967 0.0000000 0.0000000 0.0000000 1.0710671 17 Na 1.1695666 -0.0000000 -0.0000000 -0.0000000 0.9601680 -0.1294622 0.0000000 -0.1451224 1.0800902 18 Na 1.1695666 -0.0000000 0.0000000 -0.0000000 0.9601680 0.1294622 0.0000000 0.1451224 1.0800902 19 I -1.1759271 0.0000000 0.0000000 -0.0000000 -1.1759271 0.0000000 0.0000000 0.0000000 -1.2992735 20 I -1.2557543 0.0000000 0.0000000 0.0000000 -1.2557543 0.0000000 0.0000000 0.0000000 -1.1405640 21 I -1.1759271 0.0000000 0.0000000 -0.0000000 -1.1759271 0.0000000 0.0000000 0.0000000 -1.2992735 22 I -1.2557543 0.0000000 0.0000000 0.0000000 -1.2557543 0.0000000 0.0000000 0.0000000 -1.1405640 23 I -1.1759271 0.0000000 0.0000000 -0.0000000 -1.1759271 0.0000000 0.0000000 0.0000000 -1.2992735 24 I -1.1759271 0.0000000 0.0000000 -0.0000000 -1.1759271 0.0000000 0.0000000 0.0000000 -1.2992735 25 O -2.0082508 0.0000000 0.0000000 -0.0000000 -2.0082508 0.0000000 0.0000000 0.0000000 -1.9377564 26 O -1.9858086 0.0000000 0.0000000 0.0000000 -1.9858086 0.0000000 0.0000000 0.0000000 -2.0791187 27 O -1.9858086 0.0000000 0.0000000 0.0000000 -1.9858086 0.0000000 0.0000000 0.0000000 -2.0791187 28 O -2.0082508 0.0000000 0.0000000 -0.0000000 -2.0082508 0.0000000 0.0000000 0.0000000 -1.9377564 29 O -2.0082508 0.0000000 0.0000000 -0.0000000 -2.0082508 0.0000000 0.0000000 0.0000000 -1.9377564 30 O -2.0082508 0.0000000 0.0000000 -0.0000000 -2.0082508 0.0000000 0.0000000 0.0000000 -1.9377564 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 802 Number of blocks in projector: 508 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 377 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 157 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (157, 151), data: True |-- (268, 266), data: True |-- (377, 369), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 160 - Time: 0.771 Solver_block: 160 / 160 - Time: 0.494 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.285 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 802 Number of blocks in projector: 508 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 377 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 157 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (157, 151), data: True |-- (268, 266), data: True |-- (377, 369), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 01:34:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:34:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.709161678710886 0.000000000000000 0.000000000000000 b -3.354580839355443 5.810304451860676 0.000000000000000 c 0.000000000000000 0.000000000000000 16.380517030000000 Atomic positions (fractional): 1 Na 0.16571957320351 0.33143914640703 0.07933995200845 22.990 2 Na 0.16571957320351 0.33143914640703 0.42066004799155 22.990 3 Na 0.05556596530998 0.52778298265499 0.25000000000000 22.990 4 Na 0.16571957320351 0.83428042679649 0.42066004799155 22.990 5 Na 0.16571957320351 0.83428042679649 0.07933995200845 22.990 6 Na 0.47221701734501 0.52778298265499 0.25000000000000 22.990 7 Na 0.47221701734501 0.94443403469002 0.25000000000000 22.990 8 Na 0.33143914640703 0.16571957320351 0.92066004799155 22.990 9 Na 0.33143914640703 0.16571957320351 0.57933995200845 22.990 10 Na 0.66856085359297 0.83428042679649 0.07933995200845 22.990 11 Na 0.66856085359297 0.83428042679649 0.42066004799155 22.990 12 Na 0.52778298265499 0.05556596530998 0.75000000000000 22.990 13 Na 0.52778298265499 0.47221701734501 0.75000000000000 22.990 14 Na 0.83428042679649 0.16571957320351 0.92066004799155 22.990 15 Na 0.83428042679649 0.16571957320351 0.57933995200845 22.990 16 Na 0.94443403469002 0.47221701734501 0.75000000000000 22.990 17 Na 0.83428042679649 0.66856085359297 0.92066004799155 22.990 18 Na 0.83428042679649 0.66856085359297 0.57933995200845 22.990 19 I 0.33333333333333 0.66666666666667 0.89939652324429 126.904 20 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 21 I 0.33333333333333 0.66666666666667 0.60060347675571 126.904 22 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 23 I 0.66666666666667 0.33333333333333 0.39939652324429 126.904 24 I 0.66666666666667 0.33333333333333 0.10060347675571 126.904 25 O 0.33333333333333 0.66666666666667 0.14967878508517 15.999 26 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 27 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 28 O 0.33333333333333 0.66666666666667 0.35032121491483 15.999 29 O 0.66666666666667 0.33333333333333 0.64967878508517 15.999 30 O 0.66666666666667 0.33333333333333 0.85032121491483 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.418323357421771 0.000000000000000 0.000000000000000 b -6.709161678710886 11.620608903721353 0.000000000000000 c 0.000000000000000 0.000000000000000 16.380517030000000 Atomic positions (fractional): 1 Na 0.08285978660176 0.16571957320351 0.07933995200845 22.990 > 1 2 Na 0.58285978660176 0.16571957320351 0.07933995200845 22.990 > 1 3 Na 0.08285978660176 0.66571957320351 0.07933995200845 22.990 > 1 4 Na 0.58285978660176 0.66571957320351 0.07933995200845 22.990 > 1 5 Na 0.08285978660176 0.16571957320351 0.42066004799155 22.990 > 5 6 Na 0.58285978660176 0.16571957320351 0.42066004799155 22.990 > 5 7 Na 0.08285978660176 0.66571957320351 0.42066004799155 22.990 > 5 8 Na 0.58285978660176 0.66571957320351 0.42066004799155 22.990 > 5 9 Na 0.02778298265499 0.26389149132750 0.25000000000000 22.990 > 9 10 Na 0.52778298265499 0.26389149132750 0.25000000000000 22.990 > 9 11 Na 0.02778298265499 0.76389149132750 0.25000000000000 22.990 > 9 12 Na 0.52778298265499 0.76389149132750 0.25000000000000 22.990 > 9 13 Na 0.08285978660176 0.41714021339824 0.42066004799155 22.990 > 13 14 Na 0.58285978660176 0.41714021339824 0.42066004799155 22.990 > 13 15 Na 0.08285978660176 0.91714021339824 0.42066004799155 22.990 > 13 16 Na 0.58285978660176 0.91714021339824 0.42066004799155 22.990 > 13 17 Na 0.08285978660176 0.41714021339824 0.07933995200845 22.990 > 17 18 Na 0.58285978660176 0.41714021339824 0.07933995200845 22.990 > 17 19 Na 0.08285978660176 0.91714021339824 0.07933995200845 22.990 > 17 20 Na 0.58285978660176 0.91714021339824 0.07933995200845 22.990 > 17 21 Na 0.23610850867250 0.26389149132750 0.25000000000000 22.990 > 21 22 Na 0.73610850867250 0.26389149132750 0.25000000000000 22.990 > 21 23 Na 0.23610850867250 0.76389149132750 0.25000000000000 22.990 > 21 24 Na 0.73610850867250 0.76389149132750 0.25000000000000 22.990 > 21 25 Na 0.23610850867250 0.47221701734501 0.25000000000000 22.990 > 25 26 Na 0.73610850867250 0.47221701734501 0.25000000000000 22.990 > 25 27 Na 0.23610850867250 0.97221701734501 0.25000000000000 22.990 > 25 28 Na 0.73610850867250 0.97221701734501 0.25000000000000 22.990 > 25 29 Na 0.16571957320351 0.08285978660176 0.92066004799155 22.990 > 29 30 Na 0.66571957320351 0.08285978660176 0.92066004799155 22.990 > 29 31 Na 0.16571957320351 0.58285978660176 0.92066004799155 22.990 > 29 32 Na 0.66571957320351 0.58285978660176 0.92066004799155 22.990 > 29 33 Na 0.16571957320351 0.08285978660176 0.57933995200845 22.990 > 33 34 Na 0.66571957320351 0.08285978660176 0.57933995200845 22.990 > 33 35 Na 0.16571957320351 0.58285978660176 0.57933995200845 22.990 > 33 36 Na 0.66571957320351 0.58285978660176 0.57933995200845 22.990 > 33 37 Na 0.33428042679649 0.41714021339824 0.07933995200845 22.990 > 37 38 Na 0.83428042679649 0.41714021339824 0.07933995200845 22.990 > 37 39 Na 0.33428042679649 0.91714021339824 0.07933995200845 22.990 > 37 40 Na 0.83428042679649 0.91714021339824 0.07933995200845 22.990 > 37 41 Na 0.33428042679649 0.41714021339824 0.42066004799155 22.990 > 41 42 Na 0.83428042679649 0.41714021339824 0.42066004799155 22.990 > 41 43 Na 0.33428042679649 0.91714021339824 0.42066004799155 22.990 > 41 44 Na 0.83428042679649 0.91714021339824 0.42066004799155 22.990 > 41 45 Na 0.26389149132750 0.02778298265499 0.75000000000000 22.990 > 45 46 Na 0.76389149132750 0.02778298265499 0.75000000000000 22.990 > 45 47 Na 0.26389149132750 0.52778298265499 0.75000000000000 22.990 > 45 48 Na 0.76389149132750 0.52778298265499 0.75000000000000 22.990 > 45 49 Na 0.26389149132750 0.23610850867250 0.75000000000000 22.990 > 49 50 Na 0.76389149132750 0.23610850867250 0.75000000000000 22.990 > 49 51 Na 0.26389149132750 0.73610850867250 0.75000000000000 22.990 > 49 52 Na 0.76389149132750 0.73610850867250 0.75000000000000 22.990 > 49 53 Na 0.41714021339824 0.08285978660176 0.92066004799155 22.990 > 53 54 Na 0.91714021339824 0.08285978660176 0.92066004799155 22.990 > 53 55 Na 0.41714021339824 0.58285978660176 0.92066004799155 22.990 > 53 56 Na 0.91714021339824 0.58285978660176 0.92066004799155 22.990 > 53 57 Na 0.41714021339824 0.08285978660176 0.57933995200845 22.990 > 57 58 Na 0.91714021339824 0.08285978660176 0.57933995200845 22.990 > 57 59 Na 0.41714021339824 0.58285978660176 0.57933995200845 22.990 > 57 60 Na 0.91714021339824 0.58285978660176 0.57933995200845 22.990 > 57 61 Na 0.47221701734501 0.23610850867250 0.75000000000000 22.990 > 61 62 Na 0.97221701734501 0.23610850867250 0.75000000000000 22.990 > 61 63 Na 0.47221701734501 0.73610850867250 0.75000000000000 22.990 > 61 64 Na 0.97221701734501 0.73610850867250 0.75000000000000 22.990 > 61 65 Na 0.41714021339824 0.33428042679649 0.92066004799155 22.990 > 65 66 Na 0.91714021339824 0.33428042679649 0.92066004799155 22.990 > 65 67 Na 0.41714021339824 0.83428042679649 0.92066004799155 22.990 > 65 68 Na 0.91714021339824 0.83428042679649 0.92066004799155 22.990 > 65 69 Na 0.41714021339824 0.33428042679649 0.57933995200845 22.990 > 69 70 Na 0.91714021339824 0.33428042679649 0.57933995200845 22.990 > 69 71 Na 0.41714021339824 0.83428042679649 0.57933995200845 22.990 > 69 72 Na 0.91714021339824 0.83428042679649 0.57933995200845 22.990 > 69 73 I 0.16666666666667 0.33333333333333 0.89939652324429 126.904 > 73 74 I 0.66666666666667 0.33333333333333 0.89939652324429 126.904 > 73 75 I 0.16666666666667 0.83333333333333 0.89939652324429 126.904 > 73 76 I 0.66666666666667 0.83333333333333 0.89939652324429 126.904 > 73 77 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 77 78 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 77 79 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 77 80 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 77 81 I 0.16666666666667 0.33333333333333 0.60060347675571 126.904 > 81 82 I 0.66666666666667 0.33333333333333 0.60060347675571 126.904 > 81 83 I 0.16666666666667 0.83333333333333 0.60060347675571 126.904 > 81 84 I 0.66666666666667 0.83333333333333 0.60060347675571 126.904 > 81 85 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 85 86 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 85 87 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 85 88 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 85 89 I 0.33333333333333 0.16666666666667 0.39939652324429 126.904 > 89 90 I 0.83333333333333 0.16666666666667 0.39939652324429 126.904 > 89 91 I 0.33333333333333 0.66666666666667 0.39939652324429 126.904 > 89 92 I 0.83333333333333 0.66666666666667 0.39939652324429 126.904 > 89 93 I 0.33333333333333 0.16666666666667 0.10060347675571 126.904 > 93 94 I 0.83333333333333 0.16666666666667 0.10060347675571 126.904 > 93 95 I 0.33333333333333 0.66666666666667 0.10060347675571 126.904 > 93 96 I 0.83333333333333 0.66666666666667 0.10060347675571 126.904 > 93 97 O 0.16666666666667 0.33333333333333 0.14967878508517 15.999 > 97 98 O 0.66666666666667 0.33333333333333 0.14967878508517 15.999 > 97 99 O 0.16666666666667 0.83333333333333 0.14967878508517 15.999 > 97 100 O 0.66666666666667 0.83333333333333 0.14967878508517 15.999 > 97 101 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 101 102 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 101 103 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 101 104 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 101 105 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 105 106 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 105 107 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 105 108 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 105 109 O 0.16666666666667 0.33333333333333 0.35032121491483 15.999 > 109 110 O 0.66666666666667 0.33333333333333 0.35032121491483 15.999 > 109 111 O 0.16666666666667 0.83333333333333 0.35032121491483 15.999 > 109 112 O 0.66666666666667 0.83333333333333 0.35032121491483 15.999 > 109 113 O 0.33333333333333 0.16666666666667 0.64967878508517 15.999 > 113 114 O 0.83333333333333 0.16666666666667 0.64967878508517 15.999 > 113 115 O 0.33333333333333 0.66666666666667 0.64967878508517 15.999 > 113 116 O 0.83333333333333 0.66666666666667 0.64967878508517 15.999 > 113 117 O 0.33333333333333 0.16666666666667 0.85032121491483 15.999 > 117 118 O 0.83333333333333 0.16666666666667 0.85032121491483 15.999 > 117 119 O 0.33333333333333 0.66666666666667 0.85032121491483 15.999 > 117 120 O 0.83333333333333 0.66666666666667 0.85032121491483 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7824770 -0.0000000 0.0000000 0.0000000 3.7824770 0.0000000 0.0000000 0.0000000 3.9382206 -------------------------- Born effective charges -------------------------- 1 Na 1.1695666 -0.0000000 -0.0000000 -0.0000000 0.9601680 -0.1294622 0.0000000 -0.1451224 1.0800902 2 Na 1.1695666 -0.0000000 0.0000000 -0.0000000 0.9601680 0.1294622 0.0000000 0.1451224 1.0800902 3 Na 1.0384466 -0.0608383 0.0000000 -0.0608383 1.1086967 0.0000000 0.0000000 0.0000000 1.0710671 4 Na 1.0125177 0.0906722 0.1121176 0.0906722 1.1172169 -0.0647311 0.1256796 -0.0725612 1.0800902 5 Na 1.0125177 0.0906722 -0.1121176 0.0906722 1.1172169 0.0647311 -0.1256796 0.0725612 1.0800902 6 Na 1.0384466 0.0608383 0.0000000 0.0608383 1.1086967 0.0000000 0.0000000 0.0000000 1.0710671 7 Na 1.1438217 -0.0000000 0.0000000 -0.0000000 1.0033216 0.0000000 0.0000000 0.0000000 1.0710671 8 Na 1.0125177 -0.0906722 0.1121176 -0.0906722 1.1172169 0.0647311 0.1256796 0.0725612 1.0800902 9 Na 1.0125177 -0.0906722 -0.1121176 -0.0906722 1.1172169 -0.0647311 -0.1256796 -0.0725612 1.0800902 10 Na 1.0125177 -0.0906722 0.1121176 -0.0906722 1.1172169 0.0647311 0.1256796 0.0725612 1.0800902 11 Na 1.0125177 -0.0906722 -0.1121176 -0.0906722 1.1172169 -0.0647311 -0.1256796 -0.0725612 1.0800902 12 Na 1.1438217 -0.0000000 0.0000000 -0.0000000 1.0033216 0.0000000 0.0000000 0.0000000 1.0710671 13 Na 1.0384466 0.0608383 0.0000000 0.0608383 1.1086967 0.0000000 0.0000000 0.0000000 1.0710671 14 Na 1.0125177 0.0906722 -0.1121176 0.0906722 1.1172169 0.0647311 -0.1256796 0.0725612 1.0800902 15 Na 1.0125177 0.0906722 0.1121176 0.0906722 1.1172169 -0.0647311 0.1256796 -0.0725612 1.0800902 16 Na 1.0384466 -0.0608383 0.0000000 -0.0608383 1.1086967 0.0000000 0.0000000 0.0000000 1.0710671 17 Na 1.1695666 -0.0000000 -0.0000000 -0.0000000 0.9601680 -0.1294622 0.0000000 -0.1451224 1.0800902 18 Na 1.1695666 -0.0000000 0.0000000 -0.0000000 0.9601680 0.1294622 0.0000000 0.1451224 1.0800902 19 I -1.1759271 0.0000000 0.0000000 -0.0000000 -1.1759271 0.0000000 0.0000000 0.0000000 -1.2992735 20 I -1.2557543 0.0000000 0.0000000 0.0000000 -1.2557543 0.0000000 0.0000000 0.0000000 -1.1405640 21 I -1.1759271 0.0000000 0.0000000 -0.0000000 -1.1759271 0.0000000 0.0000000 0.0000000 -1.2992735 22 I -1.2557543 0.0000000 0.0000000 0.0000000 -1.2557543 0.0000000 0.0000000 0.0000000 -1.1405640 23 I -1.1759271 0.0000000 0.0000000 -0.0000000 -1.1759271 0.0000000 0.0000000 0.0000000 -1.2992735 24 I -1.1759271 0.0000000 0.0000000 -0.0000000 -1.1759271 0.0000000 0.0000000 0.0000000 -1.2992735 25 O -2.0082508 0.0000000 0.0000000 -0.0000000 -2.0082508 0.0000000 0.0000000 0.0000000 -1.9377564 26 O -1.9858086 0.0000000 0.0000000 0.0000000 -1.9858086 0.0000000 0.0000000 0.0000000 -2.0791187 27 O -1.9858086 0.0000000 0.0000000 0.0000000 -1.9858086 0.0000000 0.0000000 0.0000000 -2.0791187 28 O -2.0082508 0.0000000 0.0000000 -0.0000000 -2.0082508 0.0000000 0.0000000 0.0000000 -1.9377564 29 O -2.0082508 0.0000000 0.0000000 -0.0000000 -2.0082508 0.0000000 0.0000000 0.0000000 -1.9377564 30 O -2.0082508 0.0000000 0.0000000 -0.0000000 -2.0082508 0.0000000 0.0000000 0.0000000 -1.9377564 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 101, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 01:34:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:34:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.709161678710886 0.000000000000000 0.000000000000000 b -3.354580839355443 5.810304451860676 0.000000000000000 c 0.000000000000000 0.000000000000000 16.380517030000000 Atomic positions (fractional): 1 Na 0.16571957320351 0.33143914640703 0.07933995200845 22.990 2 Na 0.16571957320351 0.33143914640703 0.42066004799155 22.990 3 Na 0.05556596530998 0.52778298265499 0.25000000000000 22.990 4 Na 0.16571957320351 0.83428042679649 0.42066004799155 22.990 5 Na 0.16571957320351 0.83428042679649 0.07933995200845 22.990 6 Na 0.47221701734501 0.52778298265499 0.25000000000000 22.990 7 Na 0.47221701734501 0.94443403469002 0.25000000000000 22.990 8 Na 0.33143914640703 0.16571957320351 0.92066004799155 22.990 9 Na 0.33143914640703 0.16571957320351 0.57933995200845 22.990 10 Na 0.66856085359297 0.83428042679649 0.07933995200845 22.990 11 Na 0.66856085359297 0.83428042679649 0.42066004799155 22.990 12 Na 0.52778298265499 0.05556596530998 0.75000000000000 22.990 13 Na 0.52778298265499 0.47221701734501 0.75000000000000 22.990 14 Na 0.83428042679649 0.16571957320351 0.92066004799155 22.990 15 Na 0.83428042679649 0.16571957320351 0.57933995200845 22.990 16 Na 0.94443403469002 0.47221701734501 0.75000000000000 22.990 17 Na 0.83428042679649 0.66856085359297 0.92066004799155 22.990 18 Na 0.83428042679649 0.66856085359297 0.57933995200845 22.990 19 I 0.33333333333333 0.66666666666667 0.89939652324429 126.904 20 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 21 I 0.33333333333333 0.66666666666667 0.60060347675571 126.904 22 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 23 I 0.66666666666667 0.33333333333333 0.39939652324429 126.904 24 I 0.66666666666667 0.33333333333333 0.10060347675571 126.904 25 O 0.33333333333333 0.66666666666667 0.14967878508517 15.999 26 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 27 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 28 O 0.33333333333333 0.66666666666667 0.35032121491483 15.999 29 O 0.66666666666667 0.33333333333333 0.64967878508517 15.999 30 O 0.66666666666667 0.33333333333333 0.85032121491483 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.418323357421771 0.000000000000000 0.000000000000000 b -6.709161678710886 11.620608903721353 0.000000000000000 c 0.000000000000000 0.000000000000000 16.380517030000000 Atomic positions (fractional): 1 Na 0.08285978660176 0.16571957320351 0.07933995200845 22.990 > 1 2 Na 0.58285978660176 0.16571957320351 0.07933995200845 22.990 > 1 3 Na 0.08285978660176 0.66571957320351 0.07933995200845 22.990 > 1 4 Na 0.58285978660176 0.66571957320351 0.07933995200845 22.990 > 1 5 Na 0.08285978660176 0.16571957320351 0.42066004799155 22.990 > 5 6 Na 0.58285978660176 0.16571957320351 0.42066004799155 22.990 > 5 7 Na 0.08285978660176 0.66571957320351 0.42066004799155 22.990 > 5 8 Na 0.58285978660176 0.66571957320351 0.42066004799155 22.990 > 5 9 Na 0.02778298265499 0.26389149132750 0.25000000000000 22.990 > 9 10 Na 0.52778298265499 0.26389149132750 0.25000000000000 22.990 > 9 11 Na 0.02778298265499 0.76389149132750 0.25000000000000 22.990 > 9 12 Na 0.52778298265499 0.76389149132750 0.25000000000000 22.990 > 9 13 Na 0.08285978660176 0.41714021339824 0.42066004799155 22.990 > 13 14 Na 0.58285978660176 0.41714021339824 0.42066004799155 22.990 > 13 15 Na 0.08285978660176 0.91714021339824 0.42066004799155 22.990 > 13 16 Na 0.58285978660176 0.91714021339824 0.42066004799155 22.990 > 13 17 Na 0.08285978660176 0.41714021339824 0.07933995200845 22.990 > 17 18 Na 0.58285978660176 0.41714021339824 0.07933995200845 22.990 > 17 19 Na 0.08285978660176 0.91714021339824 0.07933995200845 22.990 > 17 20 Na 0.58285978660176 0.91714021339824 0.07933995200845 22.990 > 17 21 Na 0.23610850867250 0.26389149132750 0.25000000000000 22.990 > 21 22 Na 0.73610850867250 0.26389149132750 0.25000000000000 22.990 > 21 23 Na 0.23610850867250 0.76389149132750 0.25000000000000 22.990 > 21 24 Na 0.73610850867250 0.76389149132750 0.25000000000000 22.990 > 21 25 Na 0.23610850867250 0.47221701734501 0.25000000000000 22.990 > 25 26 Na 0.73610850867250 0.47221701734501 0.25000000000000 22.990 > 25 27 Na 0.23610850867250 0.97221701734501 0.25000000000000 22.990 > 25 28 Na 0.73610850867250 0.97221701734501 0.25000000000000 22.990 > 25 29 Na 0.16571957320351 0.08285978660176 0.92066004799155 22.990 > 29 30 Na 0.66571957320351 0.08285978660176 0.92066004799155 22.990 > 29 31 Na 0.16571957320351 0.58285978660176 0.92066004799155 22.990 > 29 32 Na 0.66571957320351 0.58285978660176 0.92066004799155 22.990 > 29 33 Na 0.16571957320351 0.08285978660176 0.57933995200845 22.990 > 33 34 Na 0.66571957320351 0.08285978660176 0.57933995200845 22.990 > 33 35 Na 0.16571957320351 0.58285978660176 0.57933995200845 22.990 > 33 36 Na 0.66571957320351 0.58285978660176 0.57933995200845 22.990 > 33 37 Na 0.33428042679649 0.41714021339824 0.07933995200845 22.990 > 37 38 Na 0.83428042679649 0.41714021339824 0.07933995200845 22.990 > 37 39 Na 0.33428042679649 0.91714021339824 0.07933995200845 22.990 > 37 40 Na 0.83428042679649 0.91714021339824 0.07933995200845 22.990 > 37 41 Na 0.33428042679649 0.41714021339824 0.42066004799155 22.990 > 41 42 Na 0.83428042679649 0.41714021339824 0.42066004799155 22.990 > 41 43 Na 0.33428042679649 0.91714021339824 0.42066004799155 22.990 > 41 44 Na 0.83428042679649 0.91714021339824 0.42066004799155 22.990 > 41 45 Na 0.26389149132750 0.02778298265499 0.75000000000000 22.990 > 45 46 Na 0.76389149132750 0.02778298265499 0.75000000000000 22.990 > 45 47 Na 0.26389149132750 0.52778298265499 0.75000000000000 22.990 > 45 48 Na 0.76389149132750 0.52778298265499 0.75000000000000 22.990 > 45 49 Na 0.26389149132750 0.23610850867250 0.75000000000000 22.990 > 49 50 Na 0.76389149132750 0.23610850867250 0.75000000000000 22.990 > 49 51 Na 0.26389149132750 0.73610850867250 0.75000000000000 22.990 > 49 52 Na 0.76389149132750 0.73610850867250 0.75000000000000 22.990 > 49 53 Na 0.41714021339824 0.08285978660176 0.92066004799155 22.990 > 53 54 Na 0.91714021339824 0.08285978660176 0.92066004799155 22.990 > 53 55 Na 0.41714021339824 0.58285978660176 0.92066004799155 22.990 > 53 56 Na 0.91714021339824 0.58285978660176 0.92066004799155 22.990 > 53 57 Na 0.41714021339824 0.08285978660176 0.57933995200845 22.990 > 57 58 Na 0.91714021339824 0.08285978660176 0.57933995200845 22.990 > 57 59 Na 0.41714021339824 0.58285978660176 0.57933995200845 22.990 > 57 60 Na 0.91714021339824 0.58285978660176 0.57933995200845 22.990 > 57 61 Na 0.47221701734501 0.23610850867250 0.75000000000000 22.990 > 61 62 Na 0.97221701734501 0.23610850867250 0.75000000000000 22.990 > 61 63 Na 0.47221701734501 0.73610850867250 0.75000000000000 22.990 > 61 64 Na 0.97221701734501 0.73610850867250 0.75000000000000 22.990 > 61 65 Na 0.41714021339824 0.33428042679649 0.92066004799155 22.990 > 65 66 Na 0.91714021339824 0.33428042679649 0.92066004799155 22.990 > 65 67 Na 0.41714021339824 0.83428042679649 0.92066004799155 22.990 > 65 68 Na 0.91714021339824 0.83428042679649 0.92066004799155 22.990 > 65 69 Na 0.41714021339824 0.33428042679649 0.57933995200845 22.990 > 69 70 Na 0.91714021339824 0.33428042679649 0.57933995200845 22.990 > 69 71 Na 0.41714021339824 0.83428042679649 0.57933995200845 22.990 > 69 72 Na 0.91714021339824 0.83428042679649 0.57933995200845 22.990 > 69 73 I 0.16666666666667 0.33333333333333 0.89939652324429 126.904 > 73 74 I 0.66666666666667 0.33333333333333 0.89939652324429 126.904 > 73 75 I 0.16666666666667 0.83333333333333 0.89939652324429 126.904 > 73 76 I 0.66666666666667 0.83333333333333 0.89939652324429 126.904 > 73 77 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 77 78 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 77 79 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 77 80 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 77 81 I 0.16666666666667 0.33333333333333 0.60060347675571 126.904 > 81 82 I 0.66666666666667 0.33333333333333 0.60060347675571 126.904 > 81 83 I 0.16666666666667 0.83333333333333 0.60060347675571 126.904 > 81 84 I 0.66666666666667 0.83333333333333 0.60060347675571 126.904 > 81 85 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 85 86 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 85 87 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 85 88 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 85 89 I 0.33333333333333 0.16666666666667 0.39939652324429 126.904 > 89 90 I 0.83333333333333 0.16666666666667 0.39939652324429 126.904 > 89 91 I 0.33333333333333 0.66666666666667 0.39939652324429 126.904 > 89 92 I 0.83333333333333 0.66666666666667 0.39939652324429 126.904 > 89 93 I 0.33333333333333 0.16666666666667 0.10060347675571 126.904 > 93 94 I 0.83333333333333 0.16666666666667 0.10060347675571 126.904 > 93 95 I 0.33333333333333 0.66666666666667 0.10060347675571 126.904 > 93 96 I 0.83333333333333 0.66666666666667 0.10060347675571 126.904 > 93 97 O 0.16666666666667 0.33333333333333 0.14967878508517 15.999 > 97 98 O 0.66666666666667 0.33333333333333 0.14967878508517 15.999 > 97 99 O 0.16666666666667 0.83333333333333 0.14967878508517 15.999 > 97 100 O 0.66666666666667 0.83333333333333 0.14967878508517 15.999 > 97 101 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 101 102 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 101 103 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 101 104 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 101 105 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 105 106 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 105 107 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 105 108 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 105 109 O 0.16666666666667 0.33333333333333 0.35032121491483 15.999 > 109 110 O 0.66666666666667 0.33333333333333 0.35032121491483 15.999 > 109 111 O 0.16666666666667 0.83333333333333 0.35032121491483 15.999 > 109 112 O 0.66666666666667 0.83333333333333 0.35032121491483 15.999 > 109 113 O 0.33333333333333 0.16666666666667 0.64967878508517 15.999 > 113 114 O 0.83333333333333 0.16666666666667 0.64967878508517 15.999 > 113 115 O 0.33333333333333 0.66666666666667 0.64967878508517 15.999 > 113 116 O 0.83333333333333 0.66666666666667 0.64967878508517 15.999 > 113 117 O 0.33333333333333 0.16666666666667 0.85032121491483 15.999 > 117 118 O 0.83333333333333 0.16666666666667 0.85032121491483 15.999 > 117 119 O 0.33333333333333 0.66666666666667 0.85032121491483 15.999 > 117 120 O 0.83333333333333 0.66666666666667 0.85032121491483 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7824770 -0.0000000 0.0000000 0.0000000 3.7824770 0.0000000 0.0000000 0.0000000 3.9382206 -------------------------- Born effective charges -------------------------- 1 Na 1.1695666 -0.0000000 -0.0000000 -0.0000000 0.9601680 -0.1294622 0.0000000 -0.1451224 1.0800902 2 Na 1.1695666 -0.0000000 0.0000000 -0.0000000 0.9601680 0.1294622 0.0000000 0.1451224 1.0800902 3 Na 1.0384466 -0.0608383 0.0000000 -0.0608383 1.1086967 0.0000000 0.0000000 0.0000000 1.0710671 4 Na 1.0125177 0.0906722 0.1121176 0.0906722 1.1172169 -0.0647311 0.1256796 -0.0725612 1.0800902 5 Na 1.0125177 0.0906722 -0.1121176 0.0906722 1.1172169 0.0647311 -0.1256796 0.0725612 1.0800902 6 Na 1.0384466 0.0608383 0.0000000 0.0608383 1.1086967 0.0000000 0.0000000 0.0000000 1.0710671 7 Na 1.1438217 -0.0000000 0.0000000 -0.0000000 1.0033216 0.0000000 0.0000000 0.0000000 1.0710671 8 Na 1.0125177 -0.0906722 0.1121176 -0.0906722 1.1172169 0.0647311 0.1256796 0.0725612 1.0800902 9 Na 1.0125177 -0.0906722 -0.1121176 -0.0906722 1.1172169 -0.0647311 -0.1256796 -0.0725612 1.0800902 10 Na 1.0125177 -0.0906722 0.1121176 -0.0906722 1.1172169 0.0647311 0.1256796 0.0725612 1.0800902 11 Na 1.0125177 -0.0906722 -0.1121176 -0.0906722 1.1172169 -0.0647311 -0.1256796 -0.0725612 1.0800902 12 Na 1.1438217 -0.0000000 0.0000000 -0.0000000 1.0033216 0.0000000 0.0000000 0.0000000 1.0710671 13 Na 1.0384466 0.0608383 0.0000000 0.0608383 1.1086967 0.0000000 0.0000000 0.0000000 1.0710671 14 Na 1.0125177 0.0906722 -0.1121176 0.0906722 1.1172169 0.0647311 -0.1256796 0.0725612 1.0800902 15 Na 1.0125177 0.0906722 0.1121176 0.0906722 1.1172169 -0.0647311 0.1256796 -0.0725612 1.0800902 16 Na 1.0384466 -0.0608383 0.0000000 -0.0608383 1.1086967 0.0000000 0.0000000 0.0000000 1.0710671 17 Na 1.1695666 -0.0000000 -0.0000000 -0.0000000 0.9601680 -0.1294622 0.0000000 -0.1451224 1.0800902 18 Na 1.1695666 -0.0000000 0.0000000 -0.0000000 0.9601680 0.1294622 0.0000000 0.1451224 1.0800902 19 I -1.1759271 0.0000000 0.0000000 -0.0000000 -1.1759271 0.0000000 0.0000000 0.0000000 -1.2992735 20 I -1.2557543 0.0000000 0.0000000 0.0000000 -1.2557543 0.0000000 0.0000000 0.0000000 -1.1405640 21 I -1.1759271 0.0000000 0.0000000 -0.0000000 -1.1759271 0.0000000 0.0000000 0.0000000 -1.2992735 22 I -1.2557543 0.0000000 0.0000000 0.0000000 -1.2557543 0.0000000 0.0000000 0.0000000 -1.1405640 23 I -1.1759271 0.0000000 0.0000000 -0.0000000 -1.1759271 0.0000000 0.0000000 0.0000000 -1.2992735 24 I -1.1759271 0.0000000 0.0000000 -0.0000000 -1.1759271 0.0000000 0.0000000 0.0000000 -1.2992735 25 O -2.0082508 0.0000000 0.0000000 -0.0000000 -2.0082508 0.0000000 0.0000000 0.0000000 -1.9377564 26 O -1.9858086 0.0000000 0.0000000 0.0000000 -1.9858086 0.0000000 0.0000000 0.0000000 -2.0791187 27 O -1.9858086 0.0000000 0.0000000 0.0000000 -1.9858086 0.0000000 0.0000000 0.0000000 -2.0791187 28 O -2.0082508 0.0000000 0.0000000 -0.0000000 -2.0082508 0.0000000 0.0000000 0.0000000 -1.9377564 29 O -2.0082508 0.0000000 0.0000000 -0.0000000 -2.0082508 0.0000000 0.0000000 0.0000000 -1.9377564 30 O -2.0082508 0.0000000 0.0000000 -0.0000000 -2.0082508 0.0000000 0.0000000 0.0000000 -1.9377564 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.48, Number of G-points: 309, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.803 ( 0.000 0.000 0.000) 0.000 4.803 ( 0.000 0.000 0.000) 0.000 4.992 ( 0.000 0.000 0.000) 0.000 4.992 ( 0.000 0.000 0.000) 0.000 5.228 ( 0.000 0.000 0.000) 0.000 5.361 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.389 ( 0.000 0.000 0.000) 0.000 5.389 ( 0.000 0.000 0.000) 0.000 5.469 ( 0.000 0.000 0.000) 0.000 5.469 ( 0.000 0.000 0.000) 0.000 5.881 ( 0.000 0.000 0.000) 0.000 5.881 ( 0.000 0.000 0.000) 0.000 5.907 ( 0.000 0.000 0.000) 0.000 5.907 ( 0.000 0.000 0.000) 0.000 5.920 ( 0.000 0.000 0.000) 0.000 5.920 ( 0.000 0.000 0.000) 0.000 5.925 ( 0.000 0.000 0.000) 0.000 5.925 ( 0.000 0.000 0.000) 0.000 6.301 ( 0.000 0.000 0.000) 0.000 6.301 ( 0.000 0.000 0.000) 0.000 6.382 ( 0.000 0.000 0.000) 0.000 6.382 ( 0.000 0.000 0.000) 0.000 6.883 ( 0.000 0.000 0.000) 0.000 6.996 ( 0.000 0.000 0.000) 0.000 7.488 ( 0.000 0.000 0.000) 0.000 8.146 ( 0.000 0.000 0.000) 0.000 8.606 ( 0.000 0.000 0.000) 0.000 8.739 ( 0.000 0.000 0.000) 0.000 9.369 ( 0.000 0.000 0.000) 0.000 9.369 ( 0.000 0.000 0.000) 0.000 9.521 ( 0.000 0.000 0.000) 0.000 9.521 ( 0.000 0.000 0.000) 0.000 9.969 ( 0.000 0.000 0.000) 0.000 9.972 ( 0.000 0.000 0.000) 0.000 9.972 ( 0.000 0.000 0.000) 0.000 10.196 ( 0.000 0.000 0.000) 0.000 10.204 ( 0.000 0.000 0.000) 0.000 10.204 ( 0.000 0.000 0.000) 0.000 10.375 ( 0.000 0.000 0.000) 0.000 10.375 ( 0.000 0.000 0.000) 0.000 10.425 ( 0.000 0.000 0.000) 0.000 10.490 ( 0.000 0.000 0.000) 0.000 10.490 ( 0.000 0.000 0.000) 0.000 11.491 ( 0.000 0.000 0.000) 0.000 11.941 ( 0.000 0.000 0.000) 0.000 12.265 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 18.499 10.680 0.000) 21.361 0.434 ( 19.227 11.101 0.000) 22.201 0.726 ( 31.247 18.041 0.000) 36.081 1.214 ( 3.096 1.787 0.000) 3.575 1.234 ( 4.432 2.559 0.000) 5.118 1.294 ( 5.034 2.906 0.000) 5.813 1.296 ( 4.142 2.392 0.000) 4.783 1.491 ( 3.009 1.737 0.000) 3.474 1.657 ( -1.291 -0.745 0.000) 1.491 1.658 ( 1.404 0.810 0.000) 1.621 1.660 ( 0.754 0.435 0.000) 0.871 1.666 ( 1.955 1.129 0.000) 2.257 1.740 ( 2.569 1.483 0.000) 2.967 1.884 ( 1.497 0.864 0.000) 1.729 1.898 ( -0.903 -0.522 0.000) 1.043 1.915 ( 0.016 0.009 0.000) 0.018 1.955 ( -1.458 -0.842 0.000) 1.683 1.961 ( -0.993 -0.573 0.000) 1.147 2.274 ( -1.824 -1.053 0.000) 2.106 2.358 ( 4.010 2.315 0.000) 4.631 2.371 ( 0.985 0.569 0.000) 1.138 2.479 ( 7.657 4.421 0.000) 8.841 2.515 ( -1.240 -0.716 0.000) 1.432 2.551 ( -0.193 -0.111 0.000) 0.223 2.615 ( 5.677 3.278 0.000) 6.556 2.619 ( 5.680 3.279 0.000) 6.559 2.655 ( 0.490 0.283 0.000) 0.566 2.708 ( 5.282 3.050 0.000) 6.099 2.785 ( 5.246 3.029 0.000) 6.058 3.084 ( -0.022 -0.013 0.000) 0.025 3.153 ( 0.924 0.533 0.000) 1.067 3.185 ( -1.338 -0.773 0.000) 1.545 3.210 ( -1.595 -0.921 0.000) 1.841 3.307 ( 3.497 2.019 0.000) 4.038 3.325 ( 2.616 1.510 0.000) 3.021 3.537 ( -11.230 -6.484 0.000) 12.968 3.554 ( 2.569 1.483 0.000) 2.966 3.688 ( 3.311 1.911 0.000) 3.823 3.797 ( -2.264 -1.307 0.000) 2.614 3.993 ( 7.316 4.224 0.000) 8.448 4.044 ( 7.252 4.187 0.000) 8.374 4.108 ( -1.732 -1.000 0.000) 2.000 4.137 ( -0.937 -0.541 0.000) 1.082 4.730 ( -6.503 -3.754 0.000) 7.509 4.785 ( -1.809 -1.045 0.000) 2.089 4.961 ( -2.816 -1.626 0.000) 3.252 5.051 ( 4.300 2.483 0.000) 4.966 5.193 ( -7.712 -4.453 0.000) 8.905 5.201 ( -1.530 -0.883 0.000) 1.767 5.288 ( -5.566 -3.213 0.000) 6.427 5.379 ( -0.771 -0.445 0.000) 0.890 5.445 ( 3.340 1.928 0.000) 3.857 5.471 ( 0.128 0.074 0.000) 0.147 5.685 ( 9.207 5.316 0.000) 10.632 5.841 ( 0.101 0.059 0.000) 0.117 5.845 ( -2.121 -1.225 0.000) 2.449 5.907 ( -1.182 -0.683 0.000) 1.365 5.912 ( -1.151 -0.665 0.000) 1.329 5.928 ( 0.817 0.472 0.000) 0.944 5.948 ( 1.697 0.980 0.000) 1.960 6.017 ( 5.800 3.348 0.000) 6.697 6.045 ( 10.934 6.313 0.000) 12.626 6.283 ( -1.311 -0.757 0.000) 1.514 6.309 ( -5.315 -3.068 0.000) 6.137 6.392 ( 0.646 0.373 0.000) 0.745 6.825 ( -3.598 -2.077 0.000) 4.155 6.863 ( -1.823 -1.052 0.000) 2.105 7.103 ( 8.810 5.087 0.000) 10.173 7.513 ( 2.009 1.160 0.000) 2.320 8.147 ( -0.036 -0.021 0.000) 0.042 8.515 ( -15.959 -9.214 0.000) 18.428 8.530 ( -6.082 -3.512 0.000) 7.023 9.363 ( -0.471 -0.272 0.000) 0.544 9.515 ( -0.573 -0.331 0.000) 0.662 9.558 ( 13.004 7.508 0.000) 15.016 9.646 ( 6.911 3.990 0.000) 7.980 9.873 ( -5.847 -3.376 0.000) 6.752 9.971 ( -0.129 -0.075 0.000) 0.149 10.034 ( 2.865 1.654 0.000) 3.308 10.136 ( -4.228 -2.441 0.000) 4.882 10.206 ( 0.152 0.088 0.000) 0.176 10.226 ( 1.872 1.081 0.000) 2.162 10.373 ( -0.122 -0.071 0.000) 0.141 10.417 ( -0.634 -0.366 0.000) 0.732 10.487 ( -0.245 -0.141 0.000) 0.283 10.491 ( 8.600 4.965 0.000) 9.930 11.438 ( -4.651 -2.685 0.000) 5.371 11.899 ( -3.592 -2.074 0.000) 4.147 11.982 ( -1.651 -0.953 0.000) 1.907 12.198 ( -5.669 -3.273 0.000) 6.546 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 15.929 9.197 0.000) 18.393 0.840 ( 17.392 10.041 0.000) 20.082 1.310 ( 5.394 3.114 0.000) 6.228 1.329 ( 17.270 9.971 0.000) 19.942 1.346 ( 9.555 5.517 0.000) 11.034 1.364 ( 1.930 1.114 0.000) 2.228 1.435 ( 7.163 4.136 0.000) 8.272 1.580 ( 4.091 2.362 0.000) 4.724 1.628 ( -0.207 -0.119 0.000) 0.239 1.658 ( -0.589 -0.340 0.000) 0.681 1.699 ( 2.212 1.277 0.000) 2.554 1.748 ( 5.166 2.982 0.000) 5.965 1.825 ( 4.237 2.446 0.000) 4.893 1.867 ( -1.975 -1.141 0.000) 2.281 1.908 ( -0.704 -0.406 0.000) 0.812 1.908 ( -2.795 -1.613 0.000) 3.227 1.929 ( -1.782 -1.029 0.000) 2.057 1.933 ( 2.678 1.546 0.000) 3.093 2.262 ( 0.931 0.538 0.000) 1.075 2.391 ( 0.595 0.344 0.000) 0.687 2.435 ( 1.497 0.865 0.000) 1.729 2.542 ( 4.355 2.514 0.000) 5.029 2.556 ( 0.712 0.411 0.000) 0.822 2.665 ( 0.680 0.393 0.000) 0.785 2.680 ( 10.092 5.826 0.000) 11.653 2.778 ( 8.070 4.659 0.000) 9.318 2.790 ( 8.546 4.934 0.000) 9.868 2.834 ( 5.667 3.272 0.000) 6.543 2.933 ( 7.662 4.424 0.000) 8.847 2.998 ( -4.881 -2.818 0.000) 5.637 3.149 ( -2.052 -1.185 0.000) 2.369 3.193 ( 0.789 0.456 0.000) 0.911 3.288 ( 8.238 4.756 0.000) 9.513 3.330 ( -5.829 -3.365 0.000) 6.730 3.412 ( 5.877 3.393 0.000) 6.787 3.423 ( 6.908 3.988 0.000) 7.977 3.617 ( 1.147 0.662 0.000) 1.324 3.754 ( 0.532 0.307 0.000) 0.614 3.802 ( 7.067 4.080 0.000) 8.161 4.052 ( -3.295 -1.902 0.000) 3.804 4.106 ( -2.059 -1.189 0.000) 2.378 4.115 ( 3.660 2.113 0.000) 4.226 4.193 ( 5.267 3.041 0.000) 6.082 4.537 ( -10.195 -5.886 0.000) 11.772 4.715 ( -4.754 -2.745 0.000) 5.489 4.867 ( -5.736 -3.312 0.000) 6.623 5.046 ( -7.595 -4.385 0.000) 8.770 5.062 ( -3.795 -2.191 0.000) 4.382 5.144 ( -5.772 -3.332 0.000) 6.665 5.260 ( 6.644 3.836 0.000) 7.672 5.365 ( -0.216 -0.125 0.000) 0.249 5.472 ( -0.114 -0.066 0.000) 0.132 5.474 ( -1.661 -0.959 0.000) 1.918 5.741 ( 1.987 1.147 0.000) 2.294 5.802 ( -1.646 -0.950 0.000) 1.900 5.871 ( -1.945 -1.123 0.000) 2.245 5.877 ( -1.866 -1.077 0.000) 2.154 5.933 ( -0.394 -0.227 0.000) 0.455 5.956 ( -1.746 -1.008 0.000) 2.016 6.027 ( 11.164 6.445 0.000) 12.891 6.168 ( 6.062 3.500 0.000) 7.000 6.241 ( 1.648 0.952 0.000) 1.903 6.254 ( -1.215 -0.702 0.000) 1.403 6.341 ( 14.754 8.518 0.000) 17.037 6.402 ( 0.225 0.130 0.000) 0.260 6.720 ( -5.524 -3.189 0.000) 6.379 6.808 ( -2.784 -1.607 0.000) 3.214 7.328 ( 10.011 5.780 0.000) 11.559 7.565 ( 2.455 1.418 0.000) 2.835 8.132 ( -1.881 -1.086 0.000) 2.172 8.153 ( -15.226 -8.791 0.000) 17.581 8.393 ( -4.902 -2.830 0.000) 5.661 9.350 ( -0.678 -0.391 0.000) 0.783 9.498 ( -0.841 -0.486 0.000) 0.971 9.708 ( -8.509 -4.913 0.000) 9.825 9.836 ( 9.384 5.418 0.000) 10.836 9.849 ( 12.080 6.975 0.000) 13.949 9.967 ( -0.249 -0.144 0.000) 0.287 10.029 ( -5.303 -3.062 0.000) 6.124 10.108 ( 4.112 2.374 0.000) 4.749 10.210 ( 0.214 0.124 0.000) 0.247 10.277 ( 2.511 1.450 0.000) 2.899 10.368 ( -0.373 -0.215 0.000) 0.430 10.400 ( -0.880 -0.508 0.000) 1.016 10.481 ( -0.199 -0.115 0.000) 0.229 10.704 ( 10.169 5.871 0.000) 11.742 11.296 ( -7.977 -4.605 0.000) 9.211 11.791 ( -6.100 -3.522 0.000) 7.044 11.925 ( -3.369 -1.945 0.000) 3.890 12.044 ( -7.522 -4.343 0.000) 8.686 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 11.376 6.568 0.000) 13.136 1.195 ( 14.575 8.415 0.000) 16.830 1.390 ( 0.419 0.242 0.000) 0.483 1.427 ( 3.137 1.811 0.000) 3.622 1.443 ( 6.458 3.729 0.000) 7.457 1.538 ( -0.234 -0.135 0.000) 0.270 1.588 ( 6.379 3.683 0.000) 7.366 1.631 ( -0.303 -0.175 0.000) 0.350 1.663 ( 2.032 1.173 0.000) 2.346 1.746 ( 1.757 1.015 0.000) 2.029 1.781 ( 9.344 5.395 0.000) 10.790 1.804 ( -3.899 -2.251 0.000) 4.502 1.833 ( -3.986 -2.301 0.000) 4.602 1.840 ( 0.500 0.289 0.000) 0.578 1.890 ( 1.271 0.734 0.000) 1.468 1.900 ( 0.223 0.129 0.000) 0.257 1.923 ( 4.557 2.631 0.000) 5.262 1.988 ( 1.951 1.127 0.000) 2.253 2.328 ( 5.199 3.001 0.000) 6.003 2.393 ( -0.297 -0.171 0.000) 0.343 2.446 ( 0.116 0.067 0.000) 0.134 2.579 ( 1.106 0.638 0.000) 1.277 2.614 ( 0.564 0.326 0.000) 0.651 2.729 ( 5.486 3.167 0.000) 6.334 2.796 ( -3.161 -1.825 0.000) 3.650 2.828 ( -3.950 -2.281 0.000) 4.561 2.942 ( 3.643 2.103 0.000) 4.207 2.972 ( 9.782 5.648 0.000) 11.295 3.031 ( 8.046 4.646 0.000) 9.291 3.094 ( -2.348 -1.355 0.000) 2.711 3.106 ( 7.681 4.435 0.000) 8.869 3.215 ( 0.923 0.533 0.000) 1.066 3.395 ( 11.843 6.838 0.000) 13.676 3.460 ( 6.684 3.859 0.000) 7.718 3.551 ( -5.359 -3.094 0.000) 6.188 3.556 ( 6.935 4.004 0.000) 8.008 3.675 ( 15.271 8.817 0.000) 17.633 3.880 ( 9.088 5.247 0.000) 10.494 3.961 ( -3.681 -2.125 0.000) 4.251 3.999 ( 9.308 5.374 0.000) 10.748 4.039 ( -3.599 -2.078 0.000) 4.156 4.151 ( -0.310 -0.179 0.000) 0.358 4.267 ( 1.718 0.992 0.000) 1.984 4.314 ( -9.223 -5.325 0.000) 10.650 4.570 ( -8.259 -4.768 0.000) 9.537 4.708 ( -8.576 -4.951 0.000) 9.902 4.798 ( -13.812 -7.974 0.000) 15.949 4.929 ( -8.433 -4.869 0.000) 9.737 5.087 ( -0.285 -0.165 0.000) 0.330 5.376 ( 1.167 0.674 0.000) 1.347 5.402 ( -3.787 -2.186 0.000) 4.373 5.403 ( 5.428 3.134 0.000) 6.267 5.464 ( -0.584 -0.337 0.000) 0.674 5.774 ( -0.885 -0.511 0.000) 1.022 5.828 ( -1.772 -1.023 0.000) 2.046 5.832 ( 5.292 3.056 0.000) 6.111 5.835 ( -1.822 -1.052 0.000) 2.104 5.907 ( -1.748 -1.009 0.000) 2.018 5.914 ( -1.123 -0.649 0.000) 1.297 6.210 ( -0.900 -0.520 0.000) 1.039 6.226 ( 6.327 3.653 0.000) 7.305 6.233 ( -0.690 -0.399 0.000) 0.797 6.381 ( 7.423 4.286 0.000) 8.571 6.402 ( -0.166 -0.096 0.000) 0.191 6.624 ( -2.127 -1.228 0.000) 2.456 6.661 ( 13.706 7.913 0.000) 15.827 6.750 ( -2.379 -1.374 0.000) 2.747 7.447 ( -1.736 -1.002 0.000) 2.005 7.613 ( 1.787 1.032 0.000) 2.063 7.934 ( -2.309 -1.333 0.000) 2.666 8.058 ( -4.027 -2.325 0.000) 4.650 8.344 ( -0.051 -0.030 0.000) 0.059 9.336 ( -0.555 -0.320 0.000) 0.640 9.481 ( -0.684 -0.395 0.000) 0.790 9.507 ( -8.849 -5.109 0.000) 10.218 9.902 ( -4.822 -2.784 0.000) 5.568 9.961 ( -0.270 -0.156 0.000) 0.311 10.038 ( 7.321 4.227 0.000) 8.454 10.056 ( 5.748 3.319 0.000) 6.637 10.214 ( 0.169 0.098 0.000) 0.196 10.233 ( 6.610 3.816 0.000) 7.633 10.327 ( 1.529 0.883 0.000) 1.766 10.357 ( -0.558 -0.322 0.000) 0.645 10.399 ( 2.515 1.452 0.000) 2.904 10.479 ( 0.029 0.017 0.000) 0.033 10.930 ( 10.307 5.951 0.000) 11.901 11.094 ( -10.170 -5.872 0.000) 11.744 11.630 ( -8.410 -4.856 0.000) 9.711 11.846 ( -3.480 -2.009 0.000) 4.018 11.894 ( -5.531 -3.193 0.000) 6.386 ======================= Grid point 4 (5/24) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 5.882 3.396 0.000) 6.793 1.379 ( -1.625 -0.938 0.000) 1.877 1.477 ( 10.654 6.151 0.000) 12.302 1.482 ( 1.850 1.068 0.000) 2.136 1.517 ( -1.224 -0.706 0.000) 1.413 1.582 ( 5.628 3.249 0.000) 6.499 1.617 ( -0.500 -0.289 0.000) 0.578 1.686 ( -6.803 -3.928 0.000) 7.856 1.701 ( 3.476 2.007 0.000) 4.013 1.703 ( 1.136 0.656 0.000) 1.311 1.736 ( -4.541 -2.622 0.000) 5.244 1.764 ( -0.219 -0.126 0.000) 0.253 1.818 ( -0.863 -0.498 0.000) 0.996 1.840 ( -0.254 -0.146 0.000) 0.293 1.895 ( -0.232 -0.134 0.000) 0.267 1.966 ( 2.486 1.435 0.000) 2.870 2.013 ( 0.422 0.244 0.000) 0.487 2.042 ( 3.741 2.160 0.000) 4.320 2.385 ( -0.257 -0.149 0.000) 0.297 2.448 ( 0.052 0.030 0.000) 0.060 2.478 ( 7.783 4.494 0.000) 8.988 2.597 ( 0.443 0.256 0.000) 0.512 2.608 ( -0.390 -0.225 0.000) 0.451 2.654 ( -7.774 -4.488 0.000) 8.977 2.748 ( -2.327 -1.343 0.000) 2.687 2.840 ( 3.492 2.016 0.000) 4.032 2.976 ( -0.410 -0.237 0.000) 0.473 3.067 ( -0.057 -0.033 0.000) 0.066 3.152 ( 4.931 2.847 0.000) 5.694 3.185 ( 4.273 2.467 0.000) 4.934 3.230 ( 0.327 0.189 0.000) 0.377 3.266 ( 6.660 3.845 0.000) 7.691 3.420 ( -6.093 -3.518 0.000) 7.036 3.591 ( 4.768 2.753 0.000) 5.506 3.699 ( 11.524 6.654 0.000) 13.307 3.708 ( 6.581 3.800 0.000) 7.599 3.847 ( -2.808 -1.621 0.000) 3.243 3.849 ( -5.671 -3.274 0.000) 6.548 4.107 ( 10.854 6.267 0.000) 12.533 4.119 ( -2.056 -1.187 0.000) 2.374 4.131 ( 12.826 7.405 0.000) 14.810 4.168 ( -3.082 -1.779 0.000) 3.558 4.242 ( 11.499 6.639 0.000) 13.277 4.289 ( 0.870 0.502 0.000) 1.005 4.360 ( -10.365 -5.984 0.000) 11.968 4.493 ( -10.732 -6.196 0.000) 12.392 4.498 ( -10.788 -6.229 0.000) 12.457 4.692 ( -11.491 -6.634 0.000) 13.268 5.099 ( 0.739 0.427 0.000) 0.853 5.334 ( -1.864 -1.076 0.000) 2.152 5.410 ( 1.696 0.979 0.000) 1.959 5.444 ( -1.216 -0.702 0.000) 1.404 5.484 ( 1.862 1.075 0.000) 2.150 5.762 ( -0.258 -0.149 0.000) 0.298 5.800 ( -0.648 -0.374 0.000) 0.748 5.804 ( -0.836 -0.483 0.000) 0.966 5.884 ( -0.471 -0.272 0.000) 0.544 5.893 ( -0.640 -0.369 0.000) 0.739 5.934 ( 2.982 1.722 0.000) 3.443 6.168 ( -1.600 -0.924 0.000) 1.847 6.223 ( -0.206 -0.119 0.000) 0.238 6.305 ( 1.317 0.760 0.000) 1.520 6.398 ( -0.132 -0.076 0.000) 0.153 6.515 ( 4.319 2.493 0.000) 4.987 6.608 ( -0.779 -0.450 0.000) 0.899 6.713 ( -0.737 -0.426 0.000) 0.851 6.919 ( 8.462 4.885 0.000) 9.771 7.308 ( -6.949 -4.012 0.000) 8.024 7.641 ( 0.655 0.378 0.000) 0.756 7.982 ( 2.883 1.665 0.000) 3.329 7.989 ( -1.739 -1.004 0.000) 2.008 8.355 ( 0.514 0.297 0.000) 0.594 9.327 ( -0.209 -0.120 0.000) 0.241 9.354 ( -4.101 -2.368 0.000) 4.735 9.470 ( -0.251 -0.145 0.000) 0.290 9.819 ( -2.158 -1.246 0.000) 2.492 9.956 ( -0.120 -0.069 0.000) 0.138 10.128 ( 1.461 0.843 0.000) 1.687 10.154 ( 2.796 1.614 0.000) 3.228 10.217 ( 0.062 0.036 0.000) 0.072 10.314 ( 1.264 0.730 0.000) 1.460 10.329 ( -0.515 -0.298 0.000) 0.595 10.347 ( -0.283 -0.163 0.000) 0.327 10.481 ( 0.062 0.036 0.000) 0.072 10.577 ( 11.189 6.460 0.000) 12.919 10.853 ( -11.277 -6.511 0.000) 13.022 11.156 ( 9.558 5.518 0.000) 11.036 11.429 ( -9.083 -5.244 0.000) 10.488 11.784 ( -1.700 -0.981 0.000) 1.962 11.815 ( -1.696 -0.979 0.000) 1.959 ======================= Grid point 10 (6/24) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 9.701 16.802 0.000) 19.401 0.738 ( 10.442 18.086 0.000) 20.884 1.188 ( 14.474 25.069 0.000) 28.947 1.284 ( 3.298 5.712 0.000) 6.595 1.311 ( 2.841 4.920 0.000) 5.681 1.351 ( 1.457 2.524 0.000) 2.914 1.394 ( 4.035 6.989 0.000) 8.070 1.555 ( 2.566 4.444 0.000) 5.132 1.634 ( -0.683 -1.183 0.000) 1.366 1.661 ( -0.260 -0.451 0.000) 0.520 1.688 ( 1.270 2.199 0.000) 2.540 1.717 ( 2.485 4.303 0.000) 4.969 1.799 ( 2.454 4.251 0.000) 4.909 1.880 ( -0.840 -1.455 0.000) 1.680 1.908 ( -0.462 -0.800 0.000) 0.924 1.918 ( 1.448 2.508 0.000) 2.896 1.929 ( -1.349 -2.337 0.000) 2.699 1.936 ( -0.926 -1.604 0.000) 1.852 2.253 ( -0.258 -0.447 0.000) 0.516 2.407 ( 1.604 2.778 0.000) 3.208 2.440 ( 3.285 5.689 0.000) 6.569 2.501 ( -0.078 -0.135 0.000) 0.156 2.569 ( 1.324 2.294 0.000) 2.649 2.607 ( 4.552 7.884 0.000) 9.104 2.668 ( 1.861 3.224 0.000) 3.722 2.711 ( 3.662 6.343 0.000) 7.325 2.756 ( 3.997 6.923 0.000) 7.994 2.781 ( 3.055 5.291 0.000) 6.110 2.903 ( 5.111 8.852 0.000) 10.221 3.021 ( -4.101 -7.103 0.000) 8.201 3.136 ( 1.496 2.592 0.000) 2.993 3.186 ( 1.407 2.437 0.000) 2.814 3.295 ( 1.477 2.559 0.000) 2.954 3.326 ( 1.445 2.502 0.000) 2.889 3.360 ( -5.535 -9.587 0.000) 11.070 3.404 ( 3.704 6.415 0.000) 7.407 3.632 ( 3.525 6.105 0.000) 7.050 3.733 ( -2.860 -4.954 0.000) 5.721 3.774 ( 4.209 7.291 0.000) 8.418 4.072 ( -1.542 -2.671 0.000) 3.084 4.100 ( 3.270 5.664 0.000) 6.540 4.112 ( -1.104 -1.912 0.000) 2.208 4.155 ( 3.501 6.063 0.000) 7.001 4.598 ( -5.516 -9.555 0.000) 11.033 4.730 ( -2.986 -5.171 0.000) 5.971 4.875 ( -4.255 -7.370 0.000) 8.510 5.091 ( -2.937 -5.087 0.000) 5.874 5.159 ( 4.150 7.188 0.000) 8.299 5.170 ( -0.808 -1.399 0.000) 1.616 5.187 ( -3.755 -6.503 0.000) 7.509 5.356 ( -1.362 -2.359 0.000) 2.724 5.428 ( -0.037 -0.064 0.000) 0.074 5.575 ( 3.086 5.345 0.000) 6.172 5.673 ( -2.113 -3.660 0.000) 4.226 5.862 ( 0.019 0.032 0.000) 0.038 5.880 ( -1.047 -1.813 0.000) 2.093 5.900 ( -0.507 -0.878 0.000) 1.013 5.900 ( -0.741 -1.284 0.000) 1.482 5.958 ( 6.355 11.006 0.000) 12.709 5.972 ( 0.338 0.585 0.000) 0.676 6.111 ( 3.481 6.030 0.000) 6.963 6.224 ( -0.887 -1.536 0.000) 1.774 6.257 ( 8.209 14.218 0.000) 16.417 6.322 ( -0.465 -0.805 0.000) 0.929 6.356 ( -0.503 -0.871 0.000) 1.006 6.758 ( -2.590 -4.487 0.000) 5.181 6.823 ( -1.799 -3.117 0.000) 3.599 7.269 ( 6.403 11.090 0.000) 12.806 7.547 ( 1.206 2.089 0.000) 2.412 8.143 ( -0.294 -0.509 0.000) 0.587 8.239 ( -10.043 -17.394 0.000) 20.085 8.411 ( -4.560 -7.899 0.000) 9.121 9.372 ( 0.670 1.161 0.000) 1.341 9.532 ( 1.046 1.812 0.000) 2.092 9.760 ( -4.652 -8.057 0.000) 9.304 9.762 ( 7.041 12.196 0.000) 14.082 9.766 ( 4.799 8.312 0.000) 9.598 9.970 ( -0.015 -0.027 0.000) 0.031 10.059 ( -3.007 -5.208 0.000) 6.014 10.082 ( 1.820 3.152 0.000) 3.640 10.208 ( 0.067 0.117 0.000) 0.135 10.263 ( 1.454 2.518 0.000) 2.908 10.390 ( 0.755 1.308 0.000) 1.511 10.405 ( -0.519 -0.900 0.000) 1.039 10.474 ( -0.126 -0.218 0.000) 0.251 10.636 ( 5.015 8.686 0.000) 10.030 11.340 ( -4.218 -7.305 0.000) 8.435 11.824 ( -3.269 -5.662 0.000) 6.538 11.941 ( -1.878 -3.252 0.000) 3.755 12.088 ( -4.367 -7.564 0.000) 8.734 ======================= Grid point 11 (7/24) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 9.970 11.433 0.000) 15.169 1.078 ( 11.648 13.572 0.000) 17.884 1.385 ( 0.708 0.871 0.000) 1.122 1.395 ( 4.570 5.490 0.000) 7.143 1.401 ( 2.862 3.329 0.000) 4.390 1.535 ( 2.588 3.622 0.000) 4.452 1.537 ( 5.097 5.968 0.000) 7.849 1.632 ( 1.651 2.678 0.000) 3.146 1.650 ( 0.143 -0.230 0.000) 0.271 1.696 ( 8.482 9.826 0.000) 12.981 1.735 ( 1.550 2.241 0.000) 2.725 1.820 ( 3.195 3.637 0.000) 4.841 1.838 ( -2.134 -1.503 0.000) 2.610 1.871 ( -2.548 -1.825 0.000) 3.134 1.871 ( 1.920 1.750 0.000) 2.598 1.888 ( 0.237 -1.662 0.000) 1.679 1.904 ( -0.881 -1.229 0.000) 1.512 1.967 ( 1.686 1.517 0.000) 2.268 2.278 ( 2.860 1.999 0.000) 3.489 2.453 ( -1.357 5.620 0.000) 5.781 2.485 ( -2.079 3.893 0.000) 4.413 2.584 ( 6.143 2.539 0.000) 6.647 2.617 ( -0.153 5.732 0.000) 5.734 2.722 ( 0.202 5.079 0.000) 5.083 2.783 ( 6.825 4.954 0.000) 8.434 2.827 ( 5.704 -0.431 0.000) 5.720 2.842 ( -1.572 -1.497 0.000) 2.170 2.899 ( 4.952 3.051 0.000) 5.817 2.947 ( 3.593 1.670 0.000) 3.962 3.092 ( 5.113 10.475 0.000) 11.656 3.163 ( -2.671 2.126 0.000) 3.414 3.242 ( 0.940 4.775 0.000) 4.867 3.256 ( 4.198 -3.079 0.000) 5.206 3.364 ( 6.492 3.133 0.000) 7.208 3.417 ( 7.380 -0.444 0.000) 7.394 3.561 ( 7.335 7.101 0.000) 10.209 3.602 ( -5.357 -5.495 0.000) 7.674 3.805 ( 7.623 8.099 0.000) 11.122 3.969 ( 6.185 12.671 0.000) 14.100 4.003 ( -2.310 -2.403 0.000) 3.333 4.063 ( -2.190 -3.153 0.000) 3.839 4.183 ( 0.597 4.513 0.000) 4.552 4.247 ( 2.357 2.370 0.000) 3.342 4.392 ( -7.735 -8.679 0.000) 11.626 4.576 ( -5.729 -11.968 0.000) 13.269 4.695 ( -5.347 -12.912 0.000) 13.976 4.978 ( -8.967 -1.724 0.000) 9.132 5.080 ( -1.394 -3.704 0.000) 3.958 5.102 ( -7.769 3.545 0.000) 8.540 5.310 ( 0.521 -5.062 0.000) 5.089 5.321 ( 7.233 2.820 0.000) 7.763 5.428 ( -0.231 0.232 0.000) 0.327 5.563 ( -6.091 3.719 0.000) 7.136 5.711 ( 5.828 -1.510 0.000) 6.021 5.842 ( -2.030 2.132 0.000) 2.944 5.852 ( -0.839 -0.139 0.000) 0.851 5.878 ( -2.036 1.150 0.000) 2.339 5.901 ( 1.698 -1.363 0.000) 2.178 5.946 ( -3.113 -0.277 0.000) 3.125 6.162 ( 6.603 6.836 0.000) 9.505 6.194 ( 1.497 -0.600 0.000) 1.613 6.237 ( 0.871 1.347 0.000) 1.604 6.314 ( 2.238 0.918 0.000) 2.418 6.378 ( 2.623 0.486 0.000) 2.667 6.546 ( 10.705 11.763 0.000) 15.905 6.664 ( -3.982 -2.713 0.000) 4.819 6.758 ( -1.743 -3.631 0.000) 4.028 7.470 ( 3.797 8.514 0.000) 9.323 7.587 ( 1.830 0.767 0.000) 1.984 7.926 ( -6.776 -13.906 0.000) 15.469 8.110 ( -3.574 -0.902 0.000) 3.686 8.284 ( 0.034 -8.023 0.000) 8.024 9.402 ( -1.276 5.907 0.000) 6.044 9.568 ( -2.121 7.243 0.000) 7.548 9.580 ( -7.113 -7.978 0.000) 10.689 9.933 ( 1.879 1.703 0.000) 2.536 9.959 ( 1.654 -0.323 0.000) 1.685 9.959 ( 1.684 0.547 0.000) 1.771 9.997 ( 5.710 6.239 0.000) 8.458 10.155 ( 4.398 2.070 0.000) 4.861 10.210 ( 0.249 -0.155 0.000) 0.293 10.314 ( 1.788 2.332 0.000) 2.939 10.388 ( -0.229 -0.543 0.000) 0.589 10.410 ( -1.965 4.667 0.000) 5.063 10.483 ( 0.947 0.621 0.000) 1.133 10.807 ( 8.252 4.153 0.000) 9.238 11.167 ( -7.198 -8.745 0.000) 11.327 11.684 ( -5.775 -7.722 0.000) 9.643 11.867 ( -2.612 -3.765 0.000) 4.582 11.937 ( -5.026 -6.394 0.000) 8.133 ======================= Grid point 12 (8/24) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 6.741 6.324 0.000) 9.243 1.371 ( 10.265 9.108 0.000) 13.723 1.391 ( -0.493 -0.152 0.000) 0.515 1.465 ( 1.865 2.038 0.000) 2.763 1.511 ( 2.533 1.501 0.000) 2.944 1.549 ( 1.425 2.680 0.000) 3.035 1.627 ( -0.473 0.117 0.000) 0.488 1.666 ( 3.712 3.712 0.000) 5.250 1.694 ( 1.531 1.942 0.000) 2.473 1.752 ( -4.845 -3.135 0.000) 5.771 1.771 ( 0.303 1.499 0.000) 1.529 1.792 ( -4.110 -1.447 0.000) 4.358 1.829 ( -1.392 -1.040 0.000) 1.737 1.846 ( -0.164 0.598 0.000) 0.620 1.888 ( 0.213 -1.107 0.000) 1.127 1.937 ( 3.703 3.673 0.000) 5.215 1.980 ( 6.052 2.865 0.000) 6.696 1.994 ( 1.106 -0.577 0.000) 1.248 2.381 ( 4.802 3.936 0.000) 6.209 2.475 ( -2.275 6.945 0.000) 7.308 2.488 ( -2.178 4.094 0.000) 4.637 2.659 ( -2.761 5.657 0.000) 6.295 2.663 ( -0.972 4.745 0.000) 4.844 2.748 ( -1.670 -4.761 0.000) 5.045 2.758 ( -6.114 0.610 0.000) 6.144 2.810 ( 2.735 5.026 0.000) 5.722 2.993 ( 1.914 3.093 0.000) 3.638 3.000 ( 11.018 -0.298 0.000) 11.022 3.054 ( 5.425 -0.433 0.000) 5.442 3.110 ( -4.323 1.444 0.000) 4.558 3.244 ( 3.324 6.188 0.000) 7.025 3.318 ( 0.325 8.303 0.000) 8.309 3.433 ( 4.557 -4.082 0.000) 6.118 3.486 ( 8.965 -2.081 0.000) 9.203 3.487 ( 6.384 -1.757 0.000) 6.621 3.589 ( 11.640 1.321 0.000) 11.715 3.771 ( 10.083 1.796 0.000) 10.241 3.904 ( -2.941 -2.927 0.000) 4.149 3.978 ( -1.755 -4.037 0.000) 4.402 4.016 ( 6.743 7.146 0.000) 9.825 4.194 ( -4.699 0.149 0.000) 4.701 4.226 ( -3.522 0.114 0.000) 3.524 4.245 ( 3.573 10.685 0.000) 11.267 4.298 ( 3.801 7.224 0.000) 8.163 4.334 ( -5.809 -14.144 0.000) 15.291 4.465 ( -4.522 -15.233 0.000) 15.890 4.767 ( -15.179 1.993 0.000) 15.310 4.962 ( -14.160 4.698 0.000) 14.919 5.063 ( 2.008 -2.666 0.000) 3.338 5.276 ( 1.598 -5.905 0.000) 6.117 5.431 ( -0.279 1.722 0.000) 1.745 5.433 ( 4.610 -0.140 0.000) 4.612 5.511 ( -4.252 3.439 0.000) 5.469 5.752 ( 1.288 -1.263 0.000) 1.803 5.839 ( 1.534 -3.403 0.000) 3.733 5.849 ( -1.758 3.161 0.000) 3.617 5.860 ( -2.937 3.790 0.000) 4.794 5.895 ( -2.126 -0.170 0.000) 2.133 5.948 ( 1.651 5.210 0.000) 5.465 6.179 ( -0.644 -2.315 0.000) 2.403 6.224 ( -2.084 -0.687 0.000) 2.194 6.281 ( 2.742 1.706 0.000) 3.230 6.355 ( 3.417 -2.941 0.000) 4.508 6.469 ( 4.714 2.870 0.000) 5.519 6.608 ( -0.456 -0.994 0.000) 1.094 6.700 ( -0.854 -3.666 0.000) 3.764 6.811 ( 9.888 6.755 0.000) 11.975 7.442 ( -10.346 0.740 0.000) 10.372 7.619 ( 1.680 -0.326 0.000) 1.711 7.862 ( 8.010 -5.662 0.000) 9.809 8.027 ( -4.009 -0.907 0.000) 4.110 8.257 ( 4.616 -7.742 0.000) 9.013 9.400 ( -5.698 -5.694 0.000) 8.055 9.436 ( -4.400 10.522 0.000) 11.405 9.598 ( -5.196 11.469 0.000) 12.591 9.843 ( -3.158 -3.140 0.000) 4.453 9.965 ( -0.406 0.767 0.000) 0.868 10.095 ( 5.530 1.622 0.000) 5.763 10.114 ( 2.129 2.643 0.000) 3.394 10.201 ( 0.539 -1.533 0.000) 1.625 10.270 ( 4.900 -0.110 0.000) 4.901 10.344 ( -0.773 1.197 0.000) 1.425 10.415 ( -3.420 6.088 0.000) 6.983 10.450 ( 8.510 3.321 0.000) 9.135 10.508 ( -0.709 3.539 0.000) 3.609 10.941 ( -9.039 -9.979 0.000) 13.464 10.995 ( 11.948 0.361 0.000) 11.953 11.490 ( -7.164 -9.867 0.000) 12.193 11.795 ( -1.958 -3.017 0.000) 3.597 11.822 ( -2.287 -4.079 0.000) 4.677 ======================= Grid point 13 (9/24) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -0.209 0.363 0.000) 0.419 1.362 ( -0.335 0.580 0.000) 0.669 1.497 ( -0.065 0.112 0.000) 0.129 1.505 ( -0.046 0.080 0.000) 0.092 1.567 ( -0.204 0.353 0.000) 0.407 1.617 ( 0.417 -0.723 0.000) 0.835 1.621 ( -0.370 0.640 0.000) 0.740 1.640 ( -1.050 1.819 0.000) 2.101 1.718 ( -0.462 0.800 0.000) 0.924 1.726 ( -1.377 2.385 0.000) 2.754 1.727 ( -0.216 0.375 0.000) 0.433 1.772 ( -0.651 1.127 0.000) 1.301 1.809 ( 0.255 -0.442 0.000) 0.510 1.841 ( -0.142 0.246 0.000) 0.285 1.881 ( 0.749 -1.297 0.000) 1.498 1.989 ( -0.542 0.939 0.000) 1.084 1.999 ( 0.855 -1.481 0.000) 1.710 2.051 ( 0.643 -1.114 0.000) 1.286 2.436 ( -2.857 4.948 0.000) 5.713 2.489 ( -2.393 4.145 0.000) 4.786 2.550 ( 0.378 -0.654 0.000) 0.756 2.594 ( -2.223 3.850 0.000) 4.445 2.674 ( -3.515 6.088 0.000) 7.030 2.703 ( 1.535 -2.659 0.000) 3.070 2.723 ( -5.971 10.342 0.000) 11.942 2.876 ( -1.095 1.897 0.000) 2.191 3.014 ( -2.021 3.500 0.000) 4.042 3.076 ( -0.625 1.082 0.000) 1.250 3.101 ( 2.608 -4.518 0.000) 5.216 3.114 ( 3.314 -5.740 0.000) 6.628 3.285 ( 2.009 -3.480 0.000) 4.018 3.372 ( -4.531 7.847 0.000) 9.061 3.380 ( -0.229 0.396 0.000) 0.457 3.540 ( 4.160 -7.205 0.000) 8.319 3.691 ( 3.915 -6.782 0.000) 7.831 3.754 ( 1.285 -2.227 0.000) 2.571 3.797 ( 1.026 -1.778 0.000) 2.053 3.815 ( -0.588 1.019 0.000) 1.176 4.056 ( 8.222 -14.240 0.000) 16.443 4.128 ( 5.090 -8.816 0.000) 10.180 4.133 ( -1.381 2.391 0.000) 2.761 4.140 ( 4.636 -8.030 0.000) 9.273 4.145 ( -0.362 0.627 0.000) 0.724 4.312 ( 1.240 -2.148 0.000) 2.481 4.319 ( -5.105 8.843 0.000) 10.211 4.533 ( -5.634 9.759 0.000) 11.269 4.601 ( -5.940 10.289 0.000) 11.881 4.792 ( -7.693 13.325 0.000) 15.387 5.071 ( 1.939 -3.358 0.000) 3.878 5.257 ( 2.698 -4.674 0.000) 5.397 5.443 ( -0.608 1.053 0.000) 1.216 5.471 ( 1.494 -2.587 0.000) 2.987 5.489 ( -2.576 4.462 0.000) 5.152 5.754 ( 0.355 -0.614 0.000) 0.709 5.832 ( 2.545 -4.408 0.000) 5.090 5.847 ( -2.863 4.959 0.000) 5.726 5.854 ( -3.135 5.430 0.000) 6.269 5.878 ( 0.164 -0.285 0.000) 0.329 5.999 ( -2.258 3.911 0.000) 4.516 6.153 ( 0.266 -0.460 0.000) 0.532 6.203 ( 0.974 -1.687 0.000) 1.948 6.305 ( 0.480 -0.831 0.000) 0.960 6.370 ( 1.673 -2.898 0.000) 3.346 6.536 ( 0.874 -1.513 0.000) 1.747 6.599 ( -0.014 0.024 0.000) 0.028 6.672 ( 1.897 -3.286 0.000) 3.794 6.949 ( 1.200 -2.078 0.000) 2.400 7.325 ( -3.489 6.043 0.000) 6.978 7.632 ( 0.642 -1.112 0.000) 1.284 7.919 ( 4.242 -7.347 0.000) 8.484 7.987 ( -0.445 0.771 0.000) 0.890 8.261 ( 4.736 -8.203 0.000) 9.472 9.319 ( 0.704 -1.219 0.000) 1.407 9.451 ( -6.861 11.884 0.000) 13.723 9.611 ( -7.323 12.685 0.000) 14.647 9.799 ( 0.468 -0.811 0.000) 0.936 9.965 ( -0.604 1.047 0.000) 1.209 10.143 ( -0.356 0.617 0.000) 0.712 10.149 ( 0.990 -1.715 0.000) 1.980 10.195 ( 1.196 -2.072 0.000) 2.392 10.304 ( 1.215 -2.104 0.000) 2.429 10.340 ( -0.994 1.722 0.000) 1.988 10.416 ( -3.829 6.633 0.000) 7.659 10.519 ( -2.330 4.035 0.000) 4.659 10.665 ( 0.688 -1.192 0.000) 1.377 10.703 ( 2.918 -5.055 0.000) 5.837 11.159 ( 4.001 -6.930 0.000) 8.002 11.319 ( 2.450 -4.244 0.000) 4.901 11.760 ( 0.771 -1.335 0.000) 1.541 11.785 ( 1.078 -1.868 0.000) 2.157 ======================= Grid point 21 (10/24) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 5.044 8.737 0.000) 10.088 1.327 ( 6.890 11.934 0.000) 13.780 1.394 ( 0.024 0.042 0.000) 0.049 1.460 ( 1.544 2.674 0.000) 3.087 1.494 ( 2.191 3.795 0.000) 4.382 1.553 ( 0.562 0.973 0.000) 1.124 1.630 ( 0.797 1.380 0.000) 1.593 1.655 ( 1.969 3.411 0.000) 3.939 1.690 ( 1.543 2.673 0.000) 3.086 1.777 ( -2.060 -3.568 0.000) 4.120 1.777 ( 1.186 2.055 0.000) 2.373 1.830 ( -1.359 -2.354 0.000) 2.718 1.836 ( -1.160 -2.009 0.000) 2.320 1.852 ( 0.554 0.960 0.000) 1.109 1.878 ( -0.586 -1.015 0.000) 1.172 1.925 ( 3.329 5.765 0.000) 6.657 1.927 ( 2.921 5.059 0.000) 5.842 1.981 ( -0.054 -0.094 0.000) 0.108 2.356 ( 3.465 6.001 0.000) 6.930 2.556 ( 1.654 2.864 0.000) 3.307 2.566 ( 2.644 4.580 0.000) 5.289 2.655 ( 2.692 4.663 0.000) 5.384 2.730 ( 2.978 5.158 0.000) 5.956 2.736 ( -2.648 -4.586 0.000) 5.295 2.781 ( -1.510 -2.616 0.000) 3.020 2.862 ( 3.489 6.043 0.000) 6.978 2.928 ( 5.372 9.304 0.000) 10.744 2.970 ( 2.535 4.391 0.000) 5.070 3.010 ( 1.737 3.009 0.000) 3.474 3.200 ( 0.352 0.610 0.000) 0.704 3.244 ( 2.007 3.476 0.000) 4.014 3.275 ( 3.610 6.252 0.000) 7.220 3.307 ( 0.489 0.846 0.000) 0.977 3.419 ( 2.150 3.724 0.000) 4.300 3.450 ( -4.715 -8.166 0.000) 9.430 3.479 ( 4.311 7.467 0.000) 8.622 3.688 ( 3.893 6.743 0.000) 7.786 3.916 ( -2.803 -4.855 0.000) 5.606 3.984 ( -3.024 -5.238 0.000) 6.048 3.998 ( 4.814 8.337 0.000) 9.627 4.237 ( -3.726 -6.453 0.000) 7.451 4.254 ( -1.732 -3.000 0.000) 3.464 4.280 ( 0.655 1.134 0.000) 1.309 4.295 ( 9.936 17.209 0.000) 19.872 4.322 ( -3.567 -6.177 0.000) 7.133 4.421 ( -8.017 -13.885 0.000) 16.033 4.959 ( -1.491 -2.582 0.000) 2.981 4.988 ( -2.659 -4.606 0.000) 5.319 5.132 ( -0.517 -0.895 0.000) 1.033 5.222 ( -1.937 -3.356 0.000) 3.875 5.368 ( 1.088 1.884 0.000) 2.175 5.443 ( 0.618 1.070 0.000) 1.235 5.588 ( -0.387 -0.669 0.000) 0.773 5.708 ( 0.476 0.824 0.000) 0.952 5.814 ( -1.681 -2.911 0.000) 3.362 5.867 ( 0.585 1.013 0.000) 1.169 5.916 ( 1.527 2.645 0.000) 3.054 5.944 ( 0.210 0.364 0.000) 0.421 5.962 ( 3.319 5.748 0.000) 6.638 6.163 ( -1.174 -2.034 0.000) 2.349 6.262 ( -0.058 -0.101 0.000) 0.117 6.262 ( 1.804 3.124 0.000) 3.608 6.291 ( -0.497 -0.861 0.000) 0.994 6.422 ( 0.972 1.683 0.000) 1.944 6.610 ( -1.394 -2.414 0.000) 2.787 6.688 ( -1.814 -3.141 0.000) 3.627 6.756 ( 5.519 9.558 0.000) 11.037 7.599 ( 0.362 0.627 0.000) 0.724 7.628 ( 3.263 5.652 0.000) 6.526 7.669 ( -5.869 -10.165 0.000) 11.737 8.097 ( -0.916 -1.586 0.000) 1.831 8.133 ( -3.298 -5.712 0.000) 6.596 9.422 ( -4.552 -7.884 0.000) 9.104 9.554 ( 5.125 8.877 0.000) 10.251 9.726 ( 4.523 7.835 0.000) 9.047 9.859 ( -2.356 -4.081 0.000) 4.713 9.975 ( 0.521 0.902 0.000) 1.042 10.039 ( 2.473 4.283 0.000) 4.946 10.114 ( 2.578 4.465 0.000) 5.156 10.174 ( -0.060 -0.104 0.000) 0.120 10.209 ( 0.294 0.510 0.000) 0.589 10.370 ( 2.107 3.649 0.000) 4.213 10.385 ( 0.369 0.639 0.000) 0.738 10.502 ( 1.381 2.392 0.000) 2.763 10.544 ( 4.298 7.444 0.000) 8.595 10.858 ( 1.012 1.753 0.000) 2.024 10.967 ( -6.849 -11.864 0.000) 13.699 11.497 ( -6.699 -11.604 0.000) 13.399 11.796 ( -1.950 -3.377 0.000) 3.900 11.820 ( -3.068 -5.313 0.000) 6.135 ======================= Grid point 22 (11/24) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 2.766 3.553 0.000) 4.503 1.385 ( -1.023 -0.432 0.000) 1.111 1.492 ( 1.406 1.786 0.000) 2.273 1.512 ( -0.113 0.513 0.000) 0.525 1.530 ( 4.735 4.968 0.000) 6.863 1.600 ( 1.495 1.173 0.000) 1.900 1.635 ( -0.250 0.640 0.000) 0.687 1.702 ( -3.805 -1.548 0.000) 4.108 1.725 ( 1.622 2.405 0.000) 2.901 1.730 ( 0.508 1.577 0.000) 1.656 1.779 ( -1.954 -0.096 0.000) 1.956 1.801 ( -0.693 -1.638 0.000) 1.779 1.801 ( -0.855 1.625 0.000) 1.836 1.849 ( -0.446 0.151 0.000) 0.471 1.853 ( 0.328 -2.230 0.000) 2.254 1.970 ( 0.268 -1.655 0.000) 1.676 2.002 ( 1.076 2.636 0.000) 2.848 2.019 ( 2.381 1.163 0.000) 2.650 2.485 ( 4.098 6.087 0.000) 7.337 2.582 ( -4.037 1.439 0.000) 4.286 2.589 ( -2.636 5.965 0.000) 6.522 2.663 ( -0.442 -3.491 0.000) 3.519 2.718 ( -5.454 6.503 0.000) 8.487 2.734 ( 2.278 0.978 0.000) 2.479 2.880 ( 6.680 4.526 0.000) 8.069 2.962 ( -1.756 10.752 0.000) 10.895 3.020 ( -3.247 2.247 0.000) 3.949 3.045 ( 1.616 1.926 0.000) 2.514 3.051 ( 1.206 0.497 0.000) 1.305 3.152 ( -6.098 2.964 0.000) 6.780 3.252 ( -2.995 -1.134 0.000) 3.203 3.360 ( 7.863 -6.451 0.000) 10.170 3.368 ( 1.737 -0.424 0.000) 1.788 3.465 ( 15.551 -1.174 0.000) 15.595 3.478 ( 0.405 2.507 0.000) 2.539 3.645 ( 7.051 4.927 0.000) 8.602 3.794 ( -0.352 1.367 0.000) 1.411 3.851 ( -3.557 -4.576 0.000) 5.796 3.878 ( -6.931 -19.699 0.000) 20.883 3.893 ( 7.100 -2.889 0.000) 7.665 4.121 ( -7.984 -14.111 0.000) 16.213 4.172 ( -1.075 0.441 0.000) 1.162 4.182 ( -0.787 2.157 0.000) 2.296 4.294 ( 0.352 -0.121 0.000) 0.373 4.442 ( 2.972 12.283 0.000) 12.637 4.627 ( 6.088 14.134 0.000) 15.390 4.812 ( -10.699 2.179 0.000) 10.919 4.975 ( 3.894 -6.467 0.000) 7.549 5.071 ( -9.358 7.258 0.000) 11.843 5.184 ( 0.915 -3.390 0.000) 3.511 5.389 ( 3.230 -4.801 0.000) 5.786 5.462 ( -0.010 1.422 0.000) 1.422 5.568 ( -2.307 2.267 0.000) 3.234 5.728 ( 2.136 -1.170 0.000) 2.435 5.764 ( -0.427 -3.591 0.000) 3.616 5.869 ( -0.063 -0.736 0.000) 0.739 5.963 ( -2.319 6.460 0.000) 6.863 5.970 ( -1.507 6.816 0.000) 6.981 6.069 ( 0.878 6.971 0.000) 7.026 6.143 ( 0.962 -0.728 0.000) 1.206 6.205 ( -4.470 -1.213 0.000) 4.632 6.279 ( 0.393 -2.175 0.000) 2.211 6.292 ( 2.497 -3.867 0.000) 4.603 6.438 ( 4.435 -6.858 0.000) 8.167 6.597 ( 0.541 0.544 0.000) 0.767 6.639 ( -1.037 -2.105 0.000) 2.346 6.889 ( 3.669 1.315 0.000) 3.898 7.493 ( -8.440 4.879 0.000) 9.749 7.610 ( 0.711 -0.331 0.000) 0.785 7.743 ( 7.491 -6.475 0.000) 9.901 8.021 ( -3.272 0.234 0.000) 3.281 8.112 ( 3.781 -6.221 0.000) 7.280 9.306 ( -1.869 -3.742 0.000) 4.183 9.698 ( -3.334 15.392 0.000) 15.749 9.787 ( -0.658 -1.355 0.000) 1.506 9.850 ( -3.751 11.924 0.000) 12.500 9.990 ( -0.346 1.478 0.000) 1.518 10.100 ( 2.799 -1.266 0.000) 3.072 10.143 ( 0.428 -0.446 0.000) 0.619 10.158 ( 0.096 -2.691 0.000) 2.692 10.238 ( 3.010 -2.494 0.000) 3.909 10.388 ( -1.778 3.599 0.000) 4.014 10.501 ( 10.018 1.661 0.000) 10.155 10.553 ( -1.410 7.959 0.000) 8.083 10.638 ( -4.695 9.634 0.000) 10.717 10.728 ( -7.918 -11.377 0.000) 13.862 10.934 ( 11.646 -6.739 0.000) 13.455 11.268 ( -5.160 -12.401 0.000) 13.431 11.743 ( -0.939 -2.085 0.000) 2.286 11.754 ( -0.138 -2.717 0.000) 2.721 ======================= Grid point 31 (12/24) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -0.468 -0.810 0.000) 0.935 1.374 ( 0.468 0.810 0.000) 0.935 1.509 ( -0.205 -0.355 0.000) 0.410 1.509 ( 0.205 0.355 0.000) 0.410 1.596 ( -0.639 -1.107 0.000) 1.278 1.596 ( 0.639 1.107 0.000) 1.278 1.643 ( -0.000 -0.000 0.000) 0.000 1.692 ( -0.000 -0.000 0.000) 0.000 1.746 ( -0.000 -0.000 0.000) 0.000 1.752 ( -0.000 -0.000 0.000) 0.000 1.779 ( -0.140 -0.243 0.000) 0.280 1.779 ( 0.140 0.243 0.000) 0.280 1.823 ( -0.205 -0.356 0.000) 0.411 1.823 ( 0.205 0.356 0.000) 0.411 1.853 ( -0.000 -0.000 0.000) 0.000 1.949 ( -0.000 -0.000 0.000) 0.000 2.029 ( -0.009 -0.016 0.000) 0.018 2.029 ( 0.009 0.016 0.000) 0.018 2.568 ( -0.995 -1.723 0.000) 1.989 2.568 ( 0.995 1.723 0.000) 1.989 2.625 ( -0.000 -0.000 0.000) 0.000 2.696 ( -2.172 -3.763 0.000) 4.345 2.696 ( 2.172 3.763 0.000) 4.345 2.884 ( -0.000 -0.000 0.000) 0.000 2.912 ( -3.729 -6.459 0.000) 7.458 2.912 ( 3.729 6.459 0.000) 7.458 3.056 ( -0.218 -0.378 0.000) 0.436 3.056 ( 0.218 0.378 0.000) 0.436 3.170 ( -3.278 -5.677 0.000) 6.555 3.170 ( 3.278 5.677 0.000) 6.555 3.239 ( 0.000 0.000 0.000) 0.000 3.362 ( -0.000 -0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.483 ( -0.000 -0.000 0.000) 0.000 3.502 ( -7.580 -13.128 0.000) 15.159 3.502 ( 7.580 13.128 0.000) 15.159 3.744 ( -2.396 -4.151 0.000) 4.793 3.744 ( 2.396 4.151 0.000) 4.793 3.854 ( -2.032 -3.520 0.000) 4.065 3.854 ( 2.032 3.520 0.000) 4.065 3.951 ( -0.000 -0.000 0.000) 0.000 4.196 ( -0.449 -0.778 0.000) 0.899 4.196 ( 0.449 0.778 0.000) 0.899 4.294 ( -0.000 -0.000 0.000) 0.000 4.600 ( 0.000 0.000 0.000) 0.000 4.765 ( -0.000 -0.000 0.000) 0.000 4.856 ( -1.941 -3.362 0.000) 3.883 4.856 ( 1.941 3.362 0.000) 3.883 5.151 ( -0.000 -0.000 0.000) 0.000 5.246 ( -4.838 -8.380 0.000) 9.676 5.246 ( 4.838 8.380 0.000) 9.676 5.478 ( -0.000 -0.000 0.000) 0.000 5.591 ( -0.000 -0.000 0.000) 0.000 5.720 ( -0.400 -0.693 0.000) 0.800 5.720 ( 0.400 0.693 0.000) 0.800 5.859 ( -0.000 -0.000 0.000) 0.000 6.051 ( -0.037 -0.064 0.000) 0.074 6.051 ( 0.037 0.064 0.000) 0.074 6.179 ( -1.294 -2.242 0.000) 2.589 6.179 ( 1.294 2.242 0.000) 2.589 6.198 ( -2.991 -5.180 0.000) 5.982 6.198 ( 2.991 5.180 0.000) 5.982 6.233 ( -0.000 -0.000 0.000) 0.000 6.313 ( 0.000 0.000 0.000) 0.000 6.614 ( -0.460 -0.797 0.000) 0.921 6.614 ( 0.460 0.797 0.000) 0.921 6.893 ( -0.000 -0.000 0.000) 0.000 7.608 ( -0.000 -0.000 0.000) 0.000 7.614 ( -3.488 -6.042 0.000) 6.977 7.614 ( 3.488 6.042 0.000) 6.977 8.037 ( -0.910 -1.575 0.000) 1.819 8.037 ( 0.910 1.575 0.000) 1.819 9.269 ( -0.000 -0.000 0.000) 0.000 9.768 ( -0.000 -0.000 0.000) 0.000 9.954 ( -4.358 -7.548 0.000) 8.716 9.954 ( 4.358 7.548 0.000) 8.716 10.033 ( -3.127 -5.417 0.000) 6.254 10.033 ( 3.127 5.416 0.000) 6.254 10.112 ( -0.093 -0.162 0.000) 0.187 10.112 ( 0.093 0.162 0.000) 0.187 10.216 ( -0.000 -0.000 0.000) 0.000 10.481 ( -2.502 -4.333 0.000) 5.004 10.481 ( 2.502 4.333 0.000) 5.004 10.587 ( 0.000 0.000 0.000) 0.000 10.700 ( -0.000 -0.000 0.000) 0.000 10.784 ( -2.007 -3.476 0.000) 4.013 10.784 ( 2.007 3.476 0.000) 4.013 11.105 ( 0.000 0.000 0.000) 0.000 11.725 ( -0.131 -0.226 0.000) 0.261 11.725 ( 0.131 0.226 0.000) 0.261 ======================= Grid point 91 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 0.000 0.000 21.678) 21.678 0.452 ( -0.000 -0.000 21.678) 21.678 0.792 ( -0.000 0.000 35.056) 35.056 0.868 ( 0.000 0.000 -18.819) 18.819 0.868 ( -0.000 0.000 -18.819) 18.819 1.335 ( 0.000 -0.000 -16.137) 16.137 1.442 ( 0.000 0.000 9.044) 9.044 1.442 ( 0.000 0.000 9.044) 9.044 1.586 ( 0.000 0.000 -5.129) 5.129 1.586 ( 0.000 0.000 -5.129) 5.129 1.611 ( -0.000 -0.000 -0.198) 0.198 1.645 ( 0.000 -0.000 -2.400) 2.400 1.798 ( 0.000 0.000 2.194) 2.194 1.845 ( -0.000 -0.000 -2.053) 2.053 1.929 ( -0.000 -0.000 1.661) 1.661 1.929 ( 0.000 0.000 1.661) 1.661 1.960 ( -0.000 -0.000 -1.130) 1.130 1.960 ( 0.000 0.000 -1.130) 1.130 2.356 ( 0.000 -0.000 4.436) 4.436 2.374 ( -0.000 0.000 1.704) 1.704 2.374 ( 0.000 0.000 1.704) 1.704 2.437 ( 0.000 -0.000 -4.581) 4.581 2.437 ( 0.000 0.000 -4.581) 4.581 2.482 ( 0.000 0.000 -7.654) 7.654 2.656 ( 0.000 0.000 3.008) 3.008 2.656 ( -0.000 0.000 3.008) 3.008 2.671 ( -0.000 0.000 0.829) 0.829 2.671 ( 0.000 -0.000 0.829) 0.829 2.881 ( -0.000 0.000 9.474) 9.474 2.905 ( 0.000 -0.000 9.607) 9.607 3.057 ( 0.000 0.000 -7.227) 7.227 3.239 ( 0.000 -0.000 -23.651) 23.651 3.243 ( 0.000 0.000 0.688) 0.688 3.243 ( 0.000 -0.000 0.688) 0.688 3.257 ( 0.000 0.000 -0.512) 0.512 3.257 ( -0.000 0.000 -0.512) 0.512 3.568 ( 0.000 0.000 3.258) 3.258 3.628 ( 0.000 0.000 -2.282) 2.282 3.878 ( 0.000 -0.000 5.389) 5.389 3.878 ( 0.000 -0.000 5.389) 5.389 4.026 ( 0.000 -0.000 -8.024) 8.024 4.026 ( 0.000 -0.000 -8.024) 8.024 4.535 ( 0.000 -0.000 30.787) 30.787 4.867 ( -0.000 -0.000 4.868) 4.868 4.867 ( 0.000 0.000 4.868) 4.868 4.956 ( 0.000 0.000 -3.344) 3.344 4.956 ( 0.000 -0.000 -3.344) 3.344 5.046 ( 0.000 0.000 -17.846) 17.846 5.394 ( -0.000 0.000 3.010) 3.010 5.416 ( -0.000 0.000 2.177) 2.177 5.416 ( -0.000 0.000 2.177) 2.177 5.455 ( 0.000 0.000 -1.385) 1.385 5.455 ( 0.000 0.000 -1.385) 1.385 5.470 ( 0.000 0.000 -3.966) 3.966 5.881 ( 0.000 -0.000 0.204) 0.204 5.881 ( 0.000 0.000 0.204) 0.204 5.894 ( 0.000 0.000 -0.934) 0.934 5.894 ( 0.000 -0.000 -0.934) 0.934 5.922 ( -0.000 0.000 0.170) 0.170 5.922 ( -0.000 0.000 0.170) 0.170 5.925 ( 0.000 -0.000 -0.082) 0.082 5.925 ( 0.000 0.000 -0.082) 0.082 6.322 ( 0.000 -0.000 1.854) 1.854 6.322 ( 0.000 -0.000 1.854) 1.854 6.362 ( 0.000 0.000 -1.737) 1.737 6.362 ( -0.000 0.000 -1.737) 1.737 6.937 ( 0.000 0.000 5.461) 5.461 7.112 ( 0.000 0.000 -11.907) 11.907 7.790 ( 0.000 -0.000 16.022) 16.022 8.052 ( 0.000 0.000 -9.099) 9.099 8.637 ( -0.000 -0.000 2.863) 2.863 8.704 ( -0.000 0.000 -3.088) 3.088 9.401 ( 0.000 0.000 2.998) 2.998 9.401 ( 0.000 -0.000 2.998) 2.998 9.476 ( 0.000 -0.000 -3.732) 3.732 9.476 ( 0.000 -0.000 -3.732) 3.732 10.029 ( -0.000 -0.000 4.824) 4.824 10.029 ( 0.000 0.000 4.824) 4.824 10.065 ( 0.000 0.000 3.662) 3.662 10.138 ( 0.000 -0.000 -5.204) 5.204 10.138 ( 0.000 0.000 -5.204) 5.204 10.150 ( 0.000 0.000 -3.996) 3.996 10.418 ( 0.000 0.000 3.017) 3.017 10.418 ( 0.000 0.000 3.017) 3.017 10.470 ( 0.000 0.000 -1.882) 1.882 10.470 ( -0.000 0.000 -1.882) 1.882 11.558 ( -0.000 -0.000 6.198) 6.198 11.720 ( 0.000 0.000 -9.159) 9.159 12.096 ( -0.000 0.000 7.644) 7.644 12.220 ( 0.000 0.000 -4.349) 4.349 ======================= Grid point 92 (14/24) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 12.871 7.431 15.142) 21.217 0.635 ( 12.402 7.160 15.892) 21.392 0.952 ( 7.069 4.081 -16.143) 18.089 0.971 ( 7.818 4.514 -16.089) 18.449 1.020 ( 18.044 10.418 22.562) 30.711 1.388 ( 3.938 2.274 -7.923) 9.136 1.470 ( 2.479 1.431 8.268) 8.750 1.495 ( 4.514 2.606 4.542) 6.914 1.601 ( 0.289 0.167 -4.270) 4.283 1.604 ( 1.609 0.929 -4.880) 5.222 1.624 ( 1.558 0.899 -1.172) 2.147 1.646 ( 0.692 0.399 -1.648) 1.831 1.799 ( 0.928 0.536 3.212) 3.386 1.856 ( 1.189 0.687 -2.394) 2.760 1.918 ( -1.050 -0.606 1.513) 1.939 1.927 ( -0.337 -0.195 1.138) 1.203 1.945 ( -1.330 -0.768 -0.995) 1.830 1.950 ( -0.861 -0.497 -0.963) 1.384 2.360 ( 0.695 0.401 1.121) 1.379 2.403 ( 0.373 0.216 5.988) 6.004 2.408 ( -0.285 -0.165 -1.848) 1.877 2.435 ( 3.877 2.239 2.194) 4.986 2.492 ( 4.880 2.817 -4.495) 7.208 2.530 ( -0.841 -0.485 6.629) 6.700 2.552 ( 4.619 2.667 -7.082) 8.866 2.655 ( 0.181 0.104 3.705) 3.710 2.684 ( 1.549 0.895 -2.977) 3.474 2.684 ( 1.241 0.717 0.360) 1.478 2.924 ( 3.543 2.045 8.029) 9.011 3.052 ( 3.889 2.246 -1.590) 4.764 3.074 ( 0.144 0.083 -5.259) 5.262 3.077 ( 1.511 0.873 -6.508) 6.738 3.232 ( -0.563 -0.325 2.098) 2.196 3.282 ( 2.020 1.166 -2.251) 3.241 3.340 ( 4.936 2.850 2.196) 6.108 3.441 ( 6.834 3.946 -7.704) 11.028 3.598 ( 2.783 1.607 3.400) 4.679 3.662 ( 3.093 1.786 -2.428) 4.318 3.836 ( -2.753 -1.590 3.777) 4.937 3.858 ( -1.655 -0.956 5.851) 6.155 4.001 ( -2.512 -1.450 -9.921) 10.336 4.011 ( -1.398 -0.807 -7.903) 8.067 4.532 ( -0.158 -0.091 24.386) 24.387 4.798 ( -5.496 -3.173 2.738) 6.911 4.841 ( -2.406 -1.389 4.401) 5.205 4.925 ( -2.851 -1.646 -3.292) 4.656 4.984 ( 1.455 0.840 -4.876) 5.157 5.012 ( -2.528 -1.459 -11.390) 11.758 5.310 ( -6.365 -3.675 2.784) 7.859 5.322 ( -5.659 -3.267 1.510) 6.707 5.411 ( -0.362 -0.209 2.564) 2.598 5.456 ( 0.046 0.026 -1.525) 1.526 5.516 ( 8.061 4.654 6.304) 11.242 5.640 ( 11.110 6.414 -4.580) 13.622 5.856 ( -1.604 -0.926 1.275) 2.248 5.881 ( -2.411 -1.392 3.266) 4.291 5.895 ( -0.441 -0.254 -2.074) 2.135 5.909 ( -1.126 -0.650 0.169) 1.311 5.914 ( -0.945 -0.546 -0.357) 1.148 5.940 ( 0.884 0.510 -1.479) 1.797 5.998 ( 5.641 3.257 -0.597) 6.541 6.020 ( 6.714 3.876 -2.329) 8.094 6.314 ( -0.586 -0.338 2.601) 2.688 6.345 ( 1.535 0.886 3.811) 4.203 6.368 ( 0.327 0.189 -2.198) 2.230 6.496 ( 11.644 6.723 -12.898) 18.631 6.909 ( -2.351 -1.357 4.565) 5.311 7.043 ( -3.346 -1.932 -7.650) 8.570 7.785 ( 0.288 0.166 16.047) 16.051 8.047 ( -0.586 -0.338 -9.337) 9.361 8.530 ( -12.583 -7.265 0.879) 14.556 8.535 ( -7.875 -4.547 0.299) 9.099 9.395 ( -0.498 -0.288 2.971) 3.027 9.469 ( -0.548 -0.316 -3.708) 3.762 9.559 ( 11.299 6.523 0.482) 13.056 9.594 ( 8.439 4.872 -3.023) 10.203 9.964 ( -5.227 -3.018 6.810) 9.100 10.028 ( -0.073 -0.042 4.886) 4.887 10.077 ( 1.452 0.838 2.596) 3.090 10.091 ( -3.528 -2.037 -3.539) 5.396 10.138 ( 0.054 0.031 -5.278) 5.278 10.168 ( 2.555 1.475 -4.697) 5.547 10.416 ( -0.125 -0.072 2.978) 2.982 10.468 ( -0.201 -0.116 -1.831) 1.845 10.472 ( 0.056 0.032 2.398) 2.399 10.494 ( 4.819 2.782 -0.081) 5.565 11.535 ( -2.040 -1.178 8.975) 9.279 11.773 ( 2.017 1.165 -13.684) 13.880 12.011 ( -5.955 -3.438 7.924) 10.492 12.148 ( -5.930 -3.424 -4.870) 8.403 ======================= Grid point 93 (15/24) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 12.626 7.290 10.040) 17.702 0.937 ( 14.752 8.517 8.651) 19.105 1.147 ( 9.818 5.668 -10.857) 15.697 1.153 ( 7.942 4.585 -11.691) 14.858 1.420 ( 13.685 7.901 5.887) 16.863 1.450 ( 1.189 0.686 2.536) 2.883 1.546 ( 4.192 2.420 6.248) 7.904 1.606 ( 3.366 1.944 0.562) 3.927 1.613 ( 3.452 1.993 0.226) 3.993 1.653 ( 2.684 1.549 -4.113) 5.149 1.662 ( 0.540 0.312 0.224) 0.663 1.701 ( 6.019 3.475 -3.935) 7.987 1.852 ( 3.171 1.830 2.107) 4.224 1.882 ( -2.221 -1.283 1.118) 2.798 1.899 ( 1.883 1.087 -2.160) 3.065 1.901 ( -2.629 -1.518 -0.669) 3.109 1.913 ( -0.793 -0.458 0.282) 0.959 1.925 ( -0.764 -0.441 -0.699) 1.126 2.379 ( 0.778 0.449 -0.213) 0.923 2.384 ( -0.192 -0.111 11.130) 11.132 2.402 ( 0.058 0.033 -2.398) 2.399 2.548 ( 5.029 2.903 3.739) 6.907 2.619 ( 3.663 2.115 -6.323) 7.608 2.631 ( 1.609 0.929 -1.580) 2.438 2.665 ( 8.200 4.735 -3.127) 9.972 2.679 ( 2.468 1.425 3.485) 4.502 2.709 ( 5.472 3.159 -10.247) 12.039 2.748 ( 5.044 2.912 -3.567) 6.830 3.010 ( 3.412 1.970 4.066) 5.662 3.103 ( 0.441 0.255 -4.829) 4.856 3.105 ( 6.168 3.561 10.599) 12.770 3.232 ( 1.114 0.643 5.147) 5.305 3.269 ( 11.069 6.391 -3.092) 13.150 3.350 ( 4.190 2.419 -5.300) 7.176 3.441 ( 4.456 2.573 6.450) 8.251 3.512 ( 0.685 0.396 5.987) 6.040 3.683 ( 4.015 2.318 4.932) 6.769 3.763 ( 5.504 3.178 -2.188) 6.721 3.816 ( 0.945 0.546 -9.715) 9.776 3.826 ( 0.440 0.254 5.103) 5.128 3.917 ( -4.561 -2.633 -13.231) 14.241 3.967 ( -2.439 -1.408 -7.151) 7.685 4.525 ( -0.635 -0.367 16.019) 16.036 4.667 ( -5.730 -3.308 5.536) 8.627 4.757 ( -5.315 -3.068 3.482) 7.056 4.830 ( -5.743 -3.316 -3.186) 7.357 4.935 ( -4.227 -2.441 -6.210) 7.899 4.980 ( -3.204 -1.850 -7.241) 8.131 5.183 ( -5.742 -3.315 1.923) 6.904 5.211 ( -3.315 -1.914 -1.277) 4.035 5.404 ( -0.162 -0.093 3.033) 3.038 5.456 ( -0.124 -0.072 -1.673) 1.679 5.672 ( 1.053 0.608 13.115) 13.171 5.790 ( 5.190 2.996 4.651) 7.586 5.821 ( -1.461 -0.844 2.002) 2.618 5.869 ( -1.806 -1.043 -0.755) 2.218 5.876 ( -1.780 -1.027 -0.054) 2.056 5.890 ( -1.097 -0.633 -2.703) 2.985 5.891 ( -4.239 -2.448 -6.005) 7.747 5.956 ( 10.096 5.829 -7.702) 13.972 6.131 ( 6.067 3.503 -0.464) 7.021 6.166 ( 7.347 4.242 -3.014) 9.003 6.300 ( -0.665 -0.384 3.686) 3.765 6.372 ( -0.010 -0.006 -2.822) 2.822 6.501 ( 9.786 5.650 9.291) 14.629 6.658 ( 1.667 0.963 -5.888) 6.194 6.853 ( -1.728 -0.998 5.789) 6.123 7.067 ( 6.280 3.626 -14.605) 16.307 7.794 ( -0.332 -0.191 12.457) 12.463 8.001 ( -4.687 -2.706 -8.118) 9.757 8.265 ( -9.201 -5.312 5.723) 12.068 8.361 ( -6.405 -3.698 -3.255) 8.081 9.381 ( -0.718 -0.414 2.903) 3.019 9.454 ( -0.797 -0.460 -3.641) 3.755 9.730 ( -0.998 -0.576 2.419) 2.679 9.800 ( 8.206 4.738 -3.589) 10.132 9.898 ( 3.705 2.139 4.615) 6.293 9.990 ( -3.071 -1.773 -3.635) 5.078 10.025 ( -0.186 -0.107 5.023) 5.028 10.139 ( 0.001 0.001 -5.486) 5.486 10.154 ( 4.378 2.528 3.975) 6.431 10.240 ( 3.779 2.182 -3.663) 5.698 10.412 ( -0.234 -0.135 2.988) 3.000 10.457 ( -1.054 -0.609 5.374) 5.510 10.463 ( -0.195 -0.112 -1.773) 1.787 10.596 ( 3.910 2.258 -7.723) 8.946 11.470 ( -3.809 -2.199 13.901) 14.580 11.755 ( -3.860 -2.228 -11.504) 12.337 11.883 ( -4.948 -2.857 4.553) 7.306 11.995 ( -7.204 -4.159 -4.648) 9.529 ======================= Grid point 94 (16/24) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 9.697 5.598 5.644) 12.539 1.247 ( 13.003 7.507 4.723) 15.740 1.307 ( 5.751 3.320 -6.731) 9.455 1.363 ( 9.418 5.438 -5.951) 12.397 1.457 ( -0.174 -0.100 2.378) 2.387 1.510 ( -0.473 -0.273 -2.417) 2.478 1.643 ( 4.308 2.487 3.742) 6.224 1.647 ( -0.180 -0.104 1.097) 1.117 1.662 ( 0.999 0.577 -0.291) 1.190 1.713 ( 2.405 1.388 -2.830) 3.964 1.802 ( 6.830 3.943 1.653) 8.058 1.816 ( -3.860 -2.228 0.756) 4.520 1.828 ( -3.968 -2.291 -0.428) 4.601 1.831 ( 2.177 1.257 -0.922) 2.677 1.891 ( 1.405 0.811 0.087) 1.625 1.896 ( 1.216 0.702 -0.353) 1.447 1.930 ( 3.222 1.860 1.004) 3.854 1.964 ( 2.227 1.286 -1.958) 3.233 2.388 ( 0.055 0.032 -0.070) 0.094 2.407 ( 0.304 0.176 -2.101) 2.130 2.410 ( 2.410 1.391 7.241) 7.758 2.589 ( -2.600 -1.501 -9.975) 10.417 2.615 ( 1.273 0.735 2.567) 2.958 2.644 ( -0.013 -0.008 0.806) 0.806 2.774 ( 5.432 3.136 4.204) 7.551 2.867 ( 8.760 5.058 0.294) 10.119 2.873 ( 5.265 3.040 -5.043) 7.899 2.948 ( 11.190 6.460 -5.848) 14.182 3.040 ( -0.650 -0.375 0.192) 0.775 3.102 ( -0.156 -0.090 -4.911) 4.914 3.202 ( 1.315 0.759 16.805) 16.873 3.294 ( 4.165 2.405 8.033) 9.363 3.450 ( 4.019 2.320 -6.554) 8.031 3.493 ( 8.729 5.040 -2.513) 10.388 3.544 ( 4.043 2.334 11.478) 12.391 3.665 ( 14.882 8.592 0.055) 17.185 3.697 ( -1.454 -0.839 8.901) 9.058 3.759 ( -4.579 -2.644 -11.171) 12.359 3.866 ( -0.044 -0.026 -5.927) 5.928 3.894 ( 1.631 0.941 -16.852) 16.957 3.930 ( 6.294 3.634 1.504) 7.421 3.977 ( 8.680 5.012 -2.036) 10.228 4.499 ( -1.795 -1.036 13.099) 13.262 4.557 ( -4.057 -2.342 10.784) 11.758 4.606 ( -8.283 -4.782 3.040) 10.036 4.673 ( -8.404 -4.852 -3.040) 10.169 4.792 ( -9.420 -5.439 -2.271) 11.112 4.845 ( -8.109 -4.682 -6.356) 11.317 5.081 ( -3.191 -1.842 0.155) 3.688 5.164 ( -1.513 -0.874 -8.573) 8.749 5.407 ( 0.425 0.245 2.461) 2.509 5.450 ( -0.403 -0.233 -1.460) 1.533 5.622 ( -2.428 -1.402 9.052) 9.477 5.795 ( -0.901 -0.520 2.067) 2.314 5.801 ( -3.030 -1.749 -8.047) 8.774 5.827 ( -1.760 -1.016 -0.197) 2.042 5.835 ( -1.749 -1.010 0.094) 2.022 5.867 ( -0.951 -0.549 -3.462) 3.632 5.955 ( 6.738 3.890 9.515) 12.291 6.140 ( 4.609 2.661 -6.858) 8.680 6.255 ( 5.027 2.902 2.714) 6.407 6.286 ( -0.563 -0.325 4.230) 4.280 6.330 ( 6.752 3.898 -4.031) 8.777 6.368 ( -0.293 -0.169 -3.198) 3.216 6.602 ( -0.405 -0.234 1.793) 1.853 6.668 ( 0.186 0.107 -3.352) 3.359 6.917 ( 8.026 4.634 14.874) 17.525 7.242 ( 7.488 4.323 -15.475) 17.727 7.719 ( -6.570 -3.793 7.434) 10.621 7.864 ( -5.560 -3.210 -5.956) 8.757 8.158 ( -1.357 -0.784 7.170) 7.339 8.290 ( -0.571 -0.330 -5.052) 5.095 9.366 ( -0.581 -0.335 2.834) 2.912 9.437 ( -0.642 -0.371 -3.561) 3.637 9.607 ( -6.762 -3.904 8.784) 11.753 9.802 ( -4.500 -2.598 -8.699) 10.133 10.020 ( -0.247 -0.142 5.133) 5.141 10.045 ( 6.378 3.682 0.761) 7.403 10.059 ( 5.438 3.139 -0.237) 6.283 10.138 ( -0.104 -0.060 -5.759) 5.760 10.272 ( 5.363 3.096 3.109) 6.930 10.339 ( 5.831 3.366 -2.569) 7.206 10.407 ( -0.255 -0.147 3.222) 3.235 10.433 ( -0.821 -0.474 7.551) 7.611 10.460 ( -0.041 -0.024 -1.857) 1.858 10.665 ( 2.230 1.287 -14.245) 14.476 11.379 ( -3.845 -2.220 15.915) 16.523 11.619 ( -7.571 -4.371 -5.001) 10.072 11.799 ( -2.930 -1.692 -0.871) 3.493 11.853 ( -5.208 -3.007 -3.603) 7.010 ======================= Grid point 95 (17/24) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 4.978 2.874 3.036) 6.501 1.386 ( 0.700 0.404 -0.606) 1.011 1.458 ( 0.785 0.453 -0.695) 1.143 1.489 ( -1.232 -0.711 -2.334) 2.733 1.500 ( 9.616 5.552 2.125) 11.305 1.551 ( 7.272 4.199 -2.527) 8.769 1.639 ( -0.259 -0.150 1.832) 1.856 1.680 ( 0.483 0.279 -1.897) 1.978 1.691 ( -5.313 -3.067 0.615) 6.166 1.705 ( -2.678 -1.546 -0.401) 3.118 1.742 ( -0.726 -0.419 0.894) 1.225 1.760 ( 0.127 0.073 -0.555) 0.574 1.822 ( -0.665 -0.384 0.352) 0.845 1.832 ( -0.487 -0.281 -0.592) 0.816 1.913 ( 0.101 0.058 1.550) 1.554 1.949 ( 1.176 0.679 -1.630) 2.122 2.013 ( 1.808 1.044 0.322) 2.113 2.028 ( 3.226 1.862 -1.042) 3.868 2.386 ( -0.098 -0.057 0.365) 0.382 2.411 ( 0.072 0.042 -2.152) 2.154 2.478 ( 3.220 1.859 0.894) 3.824 2.539 ( -2.026 -1.170 -5.083) 5.596 2.629 ( 0.215 0.124 1.937) 1.953 2.640 ( -0.195 -0.113 1.603) 1.619 2.876 ( 3.094 1.786 3.269) 4.843 2.950 ( 1.267 0.731 -2.945) 3.289 2.959 ( -0.240 -0.139 12.386) 12.389 3.018 ( -0.548 -0.316 -0.632) 0.894 3.097 ( -0.237 -0.137 -7.221) 7.226 3.104 ( 3.364 1.942 -0.391) 3.904 3.317 ( 9.073 5.239 2.642) 10.805 3.391 ( 4.004 2.312 7.419) 8.741 3.483 ( -1.299 -0.750 0.610) 1.620 3.515 ( -7.240 -4.180 -7.526) 11.249 3.590 ( 1.679 0.969 -1.222) 2.291 3.705 ( 2.712 1.566 1.847) 3.636 3.794 ( -4.076 -2.353 -4.814) 6.733 3.828 ( 3.750 2.165 -8.424) 9.472 3.903 ( 6.634 3.830 2.256) 7.986 4.047 ( 11.808 6.818 -6.676) 15.182 4.139 ( 10.273 5.931 2.743) 12.176 4.202 ( 9.960 5.750 -3.040) 11.896 4.404 ( -9.116 -5.263 3.231) 11.011 4.439 ( -3.062 -1.768 12.672) 13.156 4.466 ( -10.011 -5.780 -2.484) 11.824 4.506 ( -0.529 -0.306 11.449) 11.465 4.577 ( -7.321 -4.227 5.124) 9.885 4.630 ( -9.977 -5.760 -5.532) 12.779 5.042 ( -0.589 -0.340 -3.164) 3.237 5.137 ( -0.768 -0.443 -11.942) 11.975 5.421 ( 0.762 0.440 0.907) 1.264 5.438 ( -0.671 -0.388 -0.638) 1.004 5.589 ( -0.624 -0.360 6.992) 7.029 5.761 ( -0.744 -0.430 -9.236) 9.276 5.781 ( -0.374 -0.216 1.614) 1.671 5.799 ( -0.649 -0.375 -0.257) 0.792 5.807 ( -0.707 -0.408 0.670) 1.056 5.851 ( -0.408 -0.235 -3.137) 3.172 6.051 ( 1.958 1.131 8.227) 8.532 6.166 ( -0.461 -0.266 -1.904) 1.977 6.277 ( -0.228 -0.132 4.339) 4.347 6.340 ( 2.162 1.248 3.117) 3.994 6.362 ( -0.172 -0.099 -3.359) 3.365 6.442 ( 2.942 1.699 -5.956) 6.857 6.599 ( 0.050 0.029 1.449) 1.450 6.664 ( 0.052 0.030 -3.730) 3.730 7.100 ( 6.368 3.677 13.888) 15.714 7.335 ( 0.383 0.221 -4.258) 4.281 7.597 ( -2.615 -1.509 2.206) 3.739 7.773 ( -2.523 -1.457 -11.012) 11.390 8.161 ( 0.638 0.368 7.577) 7.613 8.294 ( 0.343 0.198 -5.309) 5.323 9.357 ( -0.215 -0.124 2.801) 2.812 9.427 ( -0.235 -0.135 -3.511) 3.522 9.490 ( -3.085 -1.781 11.311) 11.859 9.719 ( -2.230 -1.288 -9.288) 9.639 10.016 ( -0.122 -0.070 5.168) 5.170 10.135 ( 1.632 0.942 0.366) 1.919 10.136 ( -0.075 -0.043 -5.954) 5.955 10.141 ( 2.139 1.235 -0.510) 2.522 10.347 ( 1.751 1.011 3.305) 3.874 10.397 ( -0.630 -0.364 2.795) 2.888 10.402 ( -0.110 -0.063 3.508) 3.510 10.460 ( 0.017 0.010 -2.001) 2.001 10.525 ( 7.391 4.267 -0.800) 8.572 10.674 ( -1.962 -1.133 -11.308) 11.533 11.336 ( 0.568 0.328 10.807) 10.827 11.456 ( -6.197 -3.578 0.008) 7.156 11.751 ( -1.291 -0.745 -1.688) 2.252 11.776 ( -1.707 -0.986 -3.072) 3.651 ======================= Grid point 101 (18/24) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 7.455 12.913 11.495) 18.827 0.852 ( 8.602 14.900 10.037) 19.918 1.092 ( 5.565 9.639 -12.250) 16.551 1.104 ( 4.776 8.273 -12.911) 16.061 1.325 ( 10.186 17.643 10.391) 22.870 1.440 ( 1.175 2.035 1.367) 2.718 1.522 ( 2.231 3.865 6.670) 8.025 1.581 ( 3.066 5.311 0.917) 6.201 1.603 ( 0.366 0.633 -2.073) 2.198 1.637 ( 1.553 2.690 -4.145) 5.180 1.659 ( 0.333 0.577 -0.493) 0.829 1.670 ( 2.518 4.361 -3.286) 6.013 1.832 ( 1.656 2.869 2.433) 4.110 1.882 ( 0.876 1.517 -2.045) 2.692 1.900 ( -0.592 -1.025 0.864) 1.465 1.913 ( -0.727 -1.259 0.406) 1.509 1.925 ( -0.856 -1.483 -0.894) 1.932 1.926 ( -0.937 -1.623 -0.483) 1.936 2.379 ( -0.730 -1.265 10.976) 11.073 2.390 ( 1.416 2.453 -0.079) 2.833 2.423 ( 0.686 1.187 -3.407) 3.673 2.497 ( 2.728 4.724 3.407) 6.432 2.578 ( 3.220 5.577 -0.932) 6.507 2.603 ( 4.296 7.441 -2.786) 9.033 2.647 ( 3.167 5.485 -3.480) 7.227 2.681 ( -0.423 -0.733 -11.787) 11.818 2.688 ( 2.015 3.491 1.107) 4.180 2.711 ( 1.510 2.616 0.763) 3.116 2.996 ( 2.947 5.105 5.335) 7.950 3.050 ( 1.227 2.126 6.184) 6.653 3.123 ( 1.753 3.036 -4.399) 5.625 3.170 ( 3.532 6.118 0.889) 7.121 3.273 ( 0.330 0.572 -2.106) 2.207 3.277 ( 1.748 3.028 -4.242) 5.498 3.418 ( 2.716 4.704 5.921) 8.035 3.499 ( 0.072 0.124 4.382) 4.385 3.675 ( 3.914 6.779 2.791) 8.310 3.740 ( 3.763 6.518 -2.776) 8.022 3.820 ( -1.525 -2.641 6.934) 7.575 3.821 ( 0.673 1.166 -5.904) 6.056 3.942 ( -2.650 -4.589 -11.793) 12.929 3.984 ( -1.139 -1.972 -7.816) 8.141 4.527 ( -0.247 -0.429 17.824) 17.830 4.702 ( -3.540 -6.131 4.078) 8.170 4.772 ( -3.526 -6.108 3.377) 7.819 4.841 ( -4.029 -6.978 -2.798) 8.530 4.964 ( -1.782 -3.087 -6.896) 7.763 5.011 ( 0.343 0.594 -8.256) 8.284 5.228 ( -2.339 -4.051 1.726) 4.986 5.231 ( -2.621 -4.539 1.060) 5.348 5.412 ( -0.328 -0.568 4.145) 4.196 5.464 ( 0.298 0.515 -0.146) 0.613 5.667 ( 5.251 9.096 8.346) 13.415 5.716 ( -0.995 -1.724 3.792) 4.282 5.859 ( -0.493 -0.855 -0.833) 1.291 5.876 ( -1.294 -2.241 -0.569) 2.650 5.876 ( 1.539 2.666 -3.369) 4.564 5.885 ( -0.209 -0.361 -1.230) 1.299 5.922 ( 2.250 3.897 -1.629) 4.786 5.936 ( -0.723 -1.252 -3.203) 3.514 6.101 ( 3.140 5.439 -2.329) 6.698 6.104 ( 3.687 6.386 -0.875) 7.425 6.322 ( -0.351 -0.609 0.252) 0.746 6.336 ( -0.590 -1.022 -1.279) 1.740 6.449 ( 5.637 9.764 9.869) 14.984 6.644 ( 2.854 4.943 -9.079) 10.724 6.866 ( -1.556 -2.695 4.727) 5.659 7.036 ( 1.918 3.321 -12.135) 12.726 7.795 ( 0.449 0.778 13.924) 13.953 8.027 ( -1.409 -2.440 -8.872) 9.309 8.315 ( -7.288 -12.623 4.569) 15.275 8.389 ( -5.463 -9.463 -2.352) 11.177 9.406 ( 0.745 1.290 3.138) 3.473 9.484 ( 0.921 1.595 -3.917) 4.329 9.711 ( 2.795 4.841 -0.505) 5.612 9.735 ( 5.871 10.169 -2.123) 11.932 9.886 ( -1.562 -2.706 7.038) 7.700 10.008 ( -2.325 -4.027 -3.238) 5.666 10.033 ( -0.303 -0.525 3.762) 3.811 10.123 ( 1.672 2.896 3.099) 4.559 10.145 ( 0.421 0.729 -4.644) 4.720 10.214 ( 1.794 3.107 -4.236) 5.551 10.423 ( 0.295 0.511 2.944) 3.003 10.464 ( -0.431 -0.746 4.148) 4.236 10.465 ( 0.109 0.188 -1.075) 1.096 10.564 ( 2.052 3.553 -5.356) 6.747 11.489 ( -2.132 -3.692 12.602) 13.303 11.770 ( -1.514 -2.622 -12.840) 13.193 11.914 ( -3.247 -5.624 5.976) 8.825 12.037 ( -4.254 -7.368 -4.837) 9.786 ======================= Grid point 102 (19/24) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 8.363 9.643 6.985) 14.551 1.143 ( 10.263 12.008 5.917) 16.868 1.259 ( 5.109 5.987 -8.466) 11.559 1.290 ( 7.183 8.594 -7.532) 13.497 1.458 ( 0.113 0.198 2.817) 2.827 1.511 ( 0.814 1.103 -2.022) 2.443 1.611 ( 3.137 3.950 4.530) 6.779 1.648 ( 0.932 1.536 0.868) 1.996 1.655 ( 0.543 0.536 0.246) 0.802 1.696 ( 1.970 2.633 -3.312) 4.667 1.733 ( 7.761 8.997 3.213) 12.309 1.797 ( 4.881 5.682 -2.392) 7.863 1.852 ( -2.632 -1.632 0.876) 3.218 1.865 ( -2.655 -1.981 -0.490) 3.348 1.876 ( 0.654 -0.545 0.552) 1.015 1.892 ( -0.204 -1.240 -0.760) 1.469 1.903 ( 0.802 0.179 1.230) 1.479 1.941 ( 1.624 1.340 -2.093) 2.969 2.378 ( 0.987 0.714 8.555) 8.642 2.437 ( -0.604 4.456 -0.588) 4.535 2.446 ( -0.798 4.401 -1.635) 4.762 2.586 ( 1.290 -0.605 -5.629) 5.807 2.637 ( 0.812 2.967 -0.872) 3.197 2.688 ( 0.435 6.158 -0.223) 6.178 2.744 ( 4.952 3.864 1.365) 6.428 2.762 ( 3.137 5.163 -0.227) 6.045 2.815 ( 9.104 6.470 -5.025) 12.247 2.828 ( 6.391 5.254 -4.108) 9.237 3.078 ( -0.838 2.993 1.866) 3.625 3.099 ( 1.917 0.228 6.759) 7.029 3.176 ( 1.108 3.499 0.299) 3.682 3.250 ( 3.491 0.251 4.218) 5.481 3.336 ( 8.171 0.587 0.401) 8.202 3.396 ( 6.008 2.879 -8.385) 10.709 3.487 ( 4.014 -1.479 8.702) 9.696 3.518 ( 3.735 4.662 10.455) 12.041 3.749 ( -2.651 0.375 8.506) 8.918 3.811 ( -4.714 -3.931 -13.727) 15.037 3.847 ( 3.124 4.698 -5.353) 7.777 3.876 ( 4.393 4.770 -3.588) 7.411 3.940 ( 3.823 9.482 -6.510) 12.120 3.958 ( 2.141 4.346 -5.909) 7.641 4.511 ( -0.986 -1.249 12.459) 12.560 4.582 ( -4.237 -6.123 7.774) 10.765 4.609 ( -5.098 -11.652 3.227) 13.121 4.668 ( -5.520 -11.811 -1.731) 13.152 4.894 ( -4.068 -1.855 -5.329) 6.956 4.967 ( -5.504 -1.001 -8.068) 9.817 5.155 ( -4.192 0.156 1.006) 4.314 5.180 ( -1.360 -0.364 -3.422) 3.701 5.394 ( 0.002 -1.591 5.161) 5.401 5.465 ( -0.792 0.537 -1.199) 1.534 5.649 ( -2.687 -1.761 6.742) 7.469 5.784 ( 1.525 -1.603 2.485) 3.328 5.811 ( -1.644 -2.730 -4.307) 5.358 5.843 ( -0.388 -2.402 -1.622) 2.924 5.878 ( -2.099 1.556 0.044) 2.614 5.892 ( -2.472 1.305 -2.140) 3.520 5.927 ( 3.116 6.553 6.371) 9.656 6.095 ( 5.774 7.329 -6.795) 11.542 6.209 ( 4.110 4.017 0.875) 5.813 6.229 ( 5.303 1.372 0.608) 5.512 6.307 ( 0.229 1.216 0.032) 1.238 6.342 ( 1.743 -1.313 -2.568) 3.370 6.615 ( 1.491 3.794 2.657) 4.866 6.657 ( -0.217 -1.219 -1.489) 1.936 6.855 ( 3.284 2.530 11.870) 12.573 7.173 ( 6.565 6.879 -17.498) 19.915 7.786 ( -3.495 -0.723 8.990) 9.672 7.910 ( -5.638 -7.499 -2.964) 9.839 8.145 ( -2.308 -5.411 3.829) 7.019 8.238 ( -0.576 -8.240 -4.141) 9.239 9.437 ( -1.446 6.177 3.239) 7.123 9.518 ( -1.840 6.769 -4.054) 8.102 9.661 ( -5.064 -5.781 7.308) 10.605 9.832 ( -2.063 -2.417 -8.167) 8.764 9.969 ( 6.494 4.539 1.840) 8.134 9.997 ( 4.133 3.019 -0.185) 5.121 10.037 ( 0.435 1.921 4.733) 5.127 10.147 ( 0.018 0.731 -4.703) 4.759 10.205 ( 4.289 2.528 3.315) 5.981 10.281 ( 3.376 1.865 -3.164) 4.989 10.418 ( -1.038 -0.686 4.512) 4.680 10.460 ( -0.845 2.571 3.340) 4.299 10.478 ( 0.213 1.955 -0.788) 2.118 10.619 ( 2.822 -0.314 -11.626) 11.968 11.397 ( -3.377 -5.593 15.519) 16.838 11.659 ( -5.120 -7.908 -7.170) 11.839 11.824 ( -2.623 -3.101 0.505) 4.093 11.894 ( -4.666 -5.834 -3.856) 8.406 ======================= Grid point 103 (20/24) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 5.752 5.523 3.983) 8.913 1.369 ( 2.695 2.695 -3.407) 5.112 1.403 ( 8.879 7.796 2.955) 12.179 1.460 ( 0.528 1.144 0.970) 1.590 1.474 ( 5.057 4.151 -2.974) 7.187 1.512 ( 0.591 1.768 -2.831) 3.389 1.646 ( -0.362 0.234 1.553) 1.612 1.678 ( 0.585 1.076 -1.347) 1.821 1.694 ( 2.139 2.084 2.081) 3.640 1.733 ( -0.714 -0.291 -1.609) 1.784 1.779 ( -3.167 -0.618 0.632) 3.288 1.790 ( -3.734 -0.907 -0.301) 3.854 1.830 ( -1.013 -0.872 0.200) 1.351 1.839 ( -0.607 -0.274 -0.558) 0.869 1.905 ( 0.482 -0.317 1.433) 1.545 1.932 ( 2.472 2.386 -0.790) 3.525 1.973 ( 5.363 2.561 -0.347) 5.953 1.978 ( 2.799 0.564 -0.965) 3.013 2.416 ( 1.081 2.465 2.762) 3.857 2.452 ( -2.022 4.387 -1.319) 5.007 2.481 ( -1.209 5.939 0.344) 6.070 2.558 ( -1.600 -0.171 -6.627) 6.820 2.691 ( -1.796 6.433 2.644) 7.183 2.727 ( -3.499 8.475 0.794) 9.203 2.850 ( 3.515 4.838 3.231) 6.798 2.890 ( 5.166 -1.319 2.432) 5.861 2.941 ( 1.860 2.649 -1.209) 3.455 3.007 ( 7.281 1.096 -3.218) 8.036 3.043 ( 0.771 -2.042 3.032) 3.736 3.111 ( -2.312 2.073 -2.830) 4.201 3.248 ( 4.960 2.109 1.751) 5.667 3.297 ( 4.334 -3.002 2.989) 6.061 3.435 ( 0.638 -1.226 -1.991) 2.423 3.528 ( 8.070 -0.861 0.166) 8.117 3.574 ( 4.860 -0.383 6.244) 7.921 3.692 ( 8.630 1.580 8.594) 12.281 3.710 ( 1.461 -1.432 -9.995) 10.202 3.761 ( 3.995 1.617 0.144) 4.312 3.817 ( 0.234 -1.945 -6.677) 6.959 3.977 ( -1.777 5.964 -13.209) 14.602 4.107 ( 6.901 11.764 6.120) 14.949 4.212 ( 6.398 15.182 -3.679) 16.881 4.355 ( -5.450 -15.523 3.062) 16.734 4.419 ( -4.574 -15.680 -2.160) 16.476 4.485 ( -2.146 -1.332 11.810) 12.077 4.514 ( -1.552 -3.353 10.489) 11.121 4.770 ( -10.426 0.777 -1.152) 10.519 4.842 ( -9.070 0.679 -8.264) 12.290 5.089 ( -4.648 2.010 0.911) 5.145 5.159 ( -1.763 1.180 -7.709) 7.995 5.395 ( 1.914 -1.614 2.625) 3.628 5.450 ( -1.172 -0.163 -1.812) 2.164 5.604 ( -1.593 -0.241 6.413) 6.612 5.760 ( -0.719 -2.037 -5.477) 5.888 5.779 ( -0.020 -1.283 -1.285) 1.816 5.817 ( 0.747 -3.523 -2.568) 4.424 5.860 ( -3.029 3.695 -0.114) 4.779 5.861 ( -3.229 3.652 -0.178) 4.878 6.045 ( 2.164 4.764 7.943) 9.511 6.176 ( -0.261 0.924 -3.227) 3.367 6.268 ( 0.757 -0.954 4.050) 4.229 6.303 ( 2.684 1.198 3.055) 4.239 6.337 ( 3.046 -1.383 -1.634) 3.723 6.407 ( 4.069 2.843 -5.354) 7.301 6.598 ( -0.664 -0.739 0.518) 1.121 6.644 ( 0.070 -2.625 -3.418) 4.310 7.011 ( 7.955 4.626 15.062) 17.651 7.322 ( 3.742 3.921 -13.195) 14.265 7.646 ( -6.729 -3.724 6.052) 9.786 7.794 ( -2.624 -4.223 -6.472) 8.161 8.103 ( 2.116 -4.034 5.577) 7.201 8.208 ( 4.101 -6.882 -4.320) 9.102 9.470 ( -4.531 10.615 3.174) 11.970 9.524 ( -4.395 -4.310 10.531) 12.198 9.549 ( -4.923 11.104 -3.960) 12.776 9.743 ( -3.176 -3.164 -9.113) 10.156 10.025 ( -0.366 0.778 4.827) 4.903 10.091 ( 3.691 0.958 -0.587) 3.858 10.118 ( 2.473 2.740 0.260) 3.700 10.159 ( 0.258 1.846 -4.043) 4.452 10.300 ( 4.066 0.166 2.609) 4.833 10.374 ( 5.588 -0.537 0.008) 5.614 10.389 ( -0.019 -0.868 1.167) 1.454 10.475 ( -1.917 4.167 1.177) 4.736 10.511 ( 0.565 5.329 1.203) 5.492 10.658 ( 2.448 -1.519 -12.418) 12.748 11.294 ( -0.442 -6.930 13.976) 15.606 11.480 ( -5.160 -10.110 -3.233) 11.802 11.762 ( -1.715 -2.057 -1.339) 2.994 11.788 ( -2.376 -3.449 -2.695) 4.980 ======================= Grid point 104 (21/24) ======================= q-point: ( 0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -0.197 0.342 1.984) 2.023 1.384 ( -0.244 0.423 1.467) 1.546 1.472 ( -0.243 0.421 -1.678) 1.747 1.481 ( -0.205 0.356 -1.986) 2.028 1.580 ( -0.161 0.280 1.236) 1.278 1.608 ( 0.102 -0.177 -1.113) 1.132 1.644 ( -0.340 0.589 1.906) 2.024 1.648 ( -0.789 1.367 1.069) 1.906 1.683 ( -0.768 1.331 -1.988) 2.513 1.691 ( -0.487 0.843 -2.149) 2.360 1.762 ( -0.914 1.583 1.272) 2.227 1.774 ( -0.793 1.374 0.016) 1.586 1.814 ( 0.290 -0.502 0.367) 0.686 1.827 ( 0.182 -0.315 -0.919) 0.988 1.903 ( 0.595 -1.030 1.882) 2.227 1.951 ( 0.343 -0.595 -2.565) 2.655 2.016 ( 0.203 -0.352 0.941) 1.025 2.038 ( 0.402 -0.696 -1.071) 1.339 2.437 ( -2.468 4.275 0.255) 4.943 2.457 ( -1.695 2.936 -1.984) 3.928 2.510 ( -1.604 2.779 -0.556) 3.257 2.542 ( -1.926 3.335 -3.295) 5.068 2.705 ( -3.896 6.748 2.683) 8.240 2.739 ( -5.358 9.280 0.697) 10.738 2.884 ( 2.737 -4.741 10.937) 12.231 2.917 ( -1.482 2.567 3.038) 4.245 2.983 ( -1.058 1.833 -3.064) 3.724 3.045 ( -0.831 1.440 1.662) 2.351 3.051 ( 1.804 -3.125 -2.283) 4.270 3.118 ( 0.824 -1.428 -6.509) 6.715 3.315 ( 5.247 -9.089 5.565) 11.879 3.342 ( 3.798 -6.579 -0.231) 7.600 3.452 ( -0.249 0.432 -1.497) 1.577 3.463 ( -2.129 3.687 -5.778) 7.178 3.692 ( -1.916 3.318 -0.794) 3.912 3.701 ( 1.770 -3.065 -4.956) 6.090 3.753 ( -1.608 2.785 4.356) 5.414 3.836 ( 4.065 -7.041 7.346) 10.958 3.956 ( -3.234 5.602 -10.314) 12.175 3.990 ( 4.543 -7.869 -6.824) 11.363 4.127 ( 7.818 -13.542 3.404) 16.003 4.184 ( 6.610 -11.449 -1.993) 13.370 4.329 ( -4.020 6.963 5.138) 9.542 4.375 ( -2.030 3.516 7.562) 8.583 4.490 ( -2.798 4.846 1.381) 5.763 4.501 ( 0.357 -0.619 9.171) 9.199 4.650 ( -4.366 7.562 1.570) 8.872 4.712 ( -4.930 8.539 -6.910) 12.040 5.058 ( -1.461 2.530 0.030) 2.922 5.149 ( -1.080 1.870 -8.500) 8.770 5.413 ( 0.972 -1.683 -0.108) 1.947 5.431 ( 0.044 -0.077 -1.089) 1.092 5.590 ( -0.310 0.538 6.036) 6.067 5.743 ( 0.789 -1.367 -5.908) 6.116 5.774 ( 0.400 -0.693 -2.165) 2.308 5.805 ( 1.893 -3.279 -2.316) 4.438 5.851 ( -2.934 5.082 0.190) 5.871 5.854 ( -2.852 4.940 -0.038) 5.705 6.082 ( -1.140 1.975 6.221) 6.626 6.167 ( -0.221 0.383 -0.722) 0.847 6.266 ( 0.529 -0.916 4.594) 4.715 6.320 ( 1.160 -2.009 0.041) 2.320 6.370 ( 0.340 -0.588 1.499) 1.646 6.463 ( 0.070 -0.122 -6.009) 6.010 6.590 ( 0.489 -0.847 0.416) 1.062 6.632 ( 1.821 -3.155 -2.988) 4.712 7.121 ( 0.952 -1.649 13.674) 13.806 7.355 ( -1.249 2.163 -3.921) 4.649 7.577 ( 0.315 -0.545 1.244) 1.395 7.744 ( 0.991 -1.716 -10.773) 10.954 8.107 ( 2.691 -4.660 6.027) 8.080 8.212 ( 4.088 -7.081 -4.203) 9.193 9.462 ( 0.596 -1.033 11.823) 11.883 9.485 ( -6.982 12.093 3.119) 14.308 9.562 ( -7.151 12.385 -3.893) 14.821 9.698 ( 0.462 -0.800 -9.425) 9.471 10.025 ( -0.579 1.002 4.932) 5.066 10.117 ( 0.578 -1.001 -2.819) 3.047 10.150 ( -0.301 0.521 0.520) 0.795 10.177 ( -0.640 1.109 -2.562) 2.864 10.342 ( 0.975 -1.688 3.956) 4.410 10.357 ( 1.003 -1.738 4.156) 4.615 10.444 ( -1.016 1.759 -2.345) 3.102 10.467 ( 0.055 -0.096 -4.770) 4.772 10.590 ( -1.234 2.137 -1.264) 2.772 10.647 ( -0.345 0.598 -4.219) 4.275 11.278 ( 4.013 -6.950 7.683) 11.111 11.353 ( 3.576 -6.194 0.924) 7.212 11.736 ( 0.430 -0.744 -1.249) 1.516 11.753 ( 0.713 -1.235 -2.433) 2.821 ======================= Grid point 112 (22/24) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 4.375 7.577 4.427) 9.805 1.358 ( 2.948 5.107 -3.419) 6.816 1.366 ( 5.392 9.340 2.633) 11.101 1.447 ( 3.939 6.823 -3.938) 8.808 1.465 ( 0.476 0.824 1.715) 1.961 1.517 ( 0.372 0.645 -2.759) 2.857 1.651 ( 0.178 0.308 1.489) 1.531 1.679 ( 0.810 1.403 -1.052) 1.932 1.686 ( 1.620 2.805 2.394) 4.028 1.735 ( 0.508 0.880 -2.327) 2.539 1.810 ( -0.869 -1.506 1.401) 2.233 1.827 ( -1.262 -2.186 -0.235) 2.535 1.835 ( -1.060 -1.835 -0.094) 2.121 1.841 ( -0.262 -0.454 -0.766) 0.928 1.900 ( -0.312 -0.541 1.713) 1.823 1.923 ( 2.723 4.716 -0.467) 5.466 1.925 ( 3.462 5.997 0.269) 6.930 1.954 ( 0.305 0.528 -2.148) 2.233 2.412 ( 1.620 2.805 4.868) 5.847 2.516 ( 0.778 1.347 -4.245) 4.521 2.538 ( 2.725 4.720 -0.151) 5.453 2.584 ( 1.649 2.856 -5.014) 6.001 2.728 ( 3.029 5.246 4.655) 7.639 2.803 ( 2.472 4.282 4.439) 6.645 2.850 ( 4.457 7.719 -6.284) 10.906 2.871 ( 2.872 4.974 -1.692) 5.988 2.916 ( 1.684 2.917 2.734) 4.338 2.943 ( 3.969 6.875 -1.000) 8.001 3.024 ( -1.312 -2.273 7.645) 8.082 3.164 ( 1.004 1.738 -1.778) 2.682 3.202 ( -2.193 -3.798 -5.135) 6.753 3.238 ( 0.470 0.814 -4.148) 4.253 3.381 ( 2.644 4.579 5.954) 7.963 3.444 ( 0.828 1.434 0.331) 1.688 3.476 ( 1.496 2.592 4.785) 5.644 3.606 ( 1.924 3.332 10.268) 10.965 3.714 ( -1.597 -2.766 -15.674) 15.996 3.780 ( 1.821 3.154 9.602) 10.269 3.815 ( -1.956 -3.388 -8.816) 9.645 4.028 ( 3.020 5.231 -12.832) 14.183 4.105 ( 6.369 11.032 7.660) 14.864 4.234 ( 7.836 13.572 -4.243) 16.235 4.324 ( -7.991 -13.841 2.346) 16.154 4.378 ( -7.135 -12.358 -2.286) 14.452 4.500 ( -0.529 -0.916 9.199) 9.260 4.506 ( -2.962 -5.130 11.319) 12.776 4.855 ( -1.497 -2.594 -6.081) 6.779 4.911 ( -2.724 -4.719 -7.668) 9.406 5.145 ( -0.211 -0.365 2.100) 2.142 5.221 ( 1.531 2.653 -6.360) 7.059 5.346 ( -1.457 -2.523 8.155) 8.660 5.463 ( -0.517 -0.896 -2.339) 2.557 5.626 ( -0.484 -0.838 4.135) 4.247 5.745 ( -1.274 -2.207 0.157) 2.553 5.775 ( -0.726 -1.258 -6.738) 6.893 5.785 ( -1.778 -3.080 -1.875) 4.021 5.918 ( 1.473 2.552 0.119) 2.949 5.925 ( 1.251 2.168 -0.692) 2.597 6.060 ( 3.425 5.933 8.128) 10.630 6.188 ( 0.493 0.854 -1.860) 2.105 6.246 ( 1.384 2.397 1.014) 2.948 6.270 ( 1.157 2.004 0.563) 2.382 6.302 ( -0.234 -0.405 1.658) 1.723 6.373 ( 1.274 2.207 -4.178) 4.894 6.603 ( -1.560 -2.701 -0.158) 3.123 6.629 ( -1.102 -1.908 -2.828) 3.585 6.961 ( 4.083 7.072 15.399) 17.431 7.304 ( 3.630 6.287 -17.107) 18.584 7.724 ( -5.215 -9.032 4.221) 11.251 7.764 ( -1.875 -3.248 2.156) 4.326 8.087 ( -1.089 -1.887 -0.544) 2.246 8.100 ( -2.514 -4.355 -2.041) 5.427 9.537 ( -3.146 -5.449 9.583) 11.464 9.594 ( 4.696 8.133 3.993) 10.205 9.670 ( 4.427 7.668 -4.430) 9.900 9.760 ( -2.107 -3.649 -8.887) 9.836 10.033 ( 0.637 1.103 3.724) 3.936 10.052 ( 2.069 3.584 0.895) 4.235 10.111 ( 2.227 3.857 0.351) 4.467 10.159 ( 0.239 0.415 -2.378) 2.426 10.249 ( 1.262 2.185 2.961) 3.890 10.315 ( 1.185 2.052 -3.704) 4.397 10.388 ( -1.051 -1.821 3.740) 4.291 10.540 ( 2.742 4.749 1.589) 5.709 10.562 ( 3.906 6.766 0.487) 7.827 10.581 ( -1.650 -2.857 -12.971) 13.384 11.257 ( -4.940 -8.556 14.682) 17.697 11.467 ( -6.726 -11.650 -4.846) 14.299 11.767 ( -1.538 -2.665 -1.046) 3.250 11.791 ( -2.607 -4.515 -2.347) 5.717 ======================= Grid point 113 (23/24) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 2.168 2.884 2.493) 4.385 1.396 ( -0.099 0.356 0.237) 0.439 1.475 ( 0.745 1.494 -0.840) 1.869 1.492 ( -0.346 0.234 -1.724) 1.774 1.547 ( 4.617 5.050 1.676) 7.045 1.584 ( 2.747 2.787 -1.510) 4.194 1.656 ( -0.172 0.668 1.807) 1.934 1.691 ( -1.319 -0.335 -1.129) 1.768 1.714 ( -0.769 1.237 -0.488) 1.536 1.721 ( -1.339 0.660 -0.761) 1.676 1.790 ( -0.767 0.463 0.887) 1.261 1.801 ( -0.417 -1.820 0.605) 1.963 1.809 ( -0.791 1.627 -0.115) 1.813 1.822 ( -0.459 -0.708 -1.230) 1.492 1.883 ( 0.051 -1.466 1.933) 2.426 1.933 ( 0.075 -1.456 -2.770) 3.131 2.009 ( 1.458 1.970 0.407) 2.484 2.016 ( 2.059 1.494 -0.281) 2.559 2.474 ( 1.420 3.483 0.095) 3.763 2.512 ( -1.727 1.643 -3.419) 4.168 2.612 ( -1.411 7.438 1.189) 7.664 2.646 ( -1.859 7.664 -2.148) 8.173 2.795 ( 1.217 -1.403 8.148) 8.357 2.832 ( -3.198 1.982 6.576) 7.576 2.924 ( 0.213 7.739 0.331) 7.749 2.958 ( 3.560 1.776 -1.535) 4.264 2.987 ( 2.390 6.974 -0.079) 7.372 3.029 ( -2.225 1.063 -3.001) 3.884 3.051 ( 0.772 3.940 -1.783) 4.393 3.123 ( -5.464 -0.925 -6.853) 8.814 3.154 ( 3.914 -7.134 0.542) 8.155 3.219 ( 1.507 -6.259 -3.209) 7.193 3.450 ( 0.636 0.223 5.868) 5.906 3.517 ( 5.190 1.598 -2.142) 5.838 3.573 ( 8.100 1.869 4.074) 9.258 3.670 ( 4.355 -0.700 -3.295) 5.506 3.722 ( 2.373 -0.112 -1.956) 3.077 3.769 ( 1.267 -0.562 -2.677) 3.014 3.866 ( 2.520 4.026 5.863) 7.545 3.958 ( -6.148 -18.335 5.183) 20.021 4.043 ( -8.288 -12.929 -5.230) 16.223 4.111 ( -0.397 2.646 -10.085) 10.434 4.362 ( 3.327 5.147 11.261) 12.821 4.413 ( -1.140 -2.423 12.857) 13.133 4.517 ( 1.453 5.887 3.093) 6.807 4.561 ( 4.803 12.084 -6.407) 14.496 4.772 ( -5.801 -0.895 -3.708) 6.943 4.816 ( -3.110 -3.612 -9.150) 10.316 5.150 ( -1.925 4.919 4.099) 6.686 5.217 ( -4.953 3.829 -0.554) 6.285 5.348 ( 4.181 -3.162 1.534) 5.461 5.435 ( -1.105 -1.282 -3.630) 4.005 5.611 ( -1.188 0.906 4.198) 4.456 5.713 ( 0.579 -2.680 -1.854) 3.309 5.735 ( 0.442 -4.005 -1.604) 4.337 5.760 ( 0.119 -1.009 -6.973) 7.047 5.966 ( -1.907 6.699 0.134) 6.966 5.968 ( -1.663 6.810 -0.143) 7.012 6.125 ( -0.855 3.555 4.039) 5.448 6.180 ( -0.627 -0.107 0.143) 0.652 6.258 ( -1.163 -0.073 3.485) 3.675 6.286 ( 0.468 -1.791 1.148) 2.179 6.317 ( 3.317 -2.151 3.315) 5.159 6.404 ( 3.700 -4.372 -3.350) 6.635 6.574 ( 0.279 -0.821 -1.391) 1.639 6.592 ( -0.740 -1.919 -3.135) 3.749 7.073 ( 3.250 1.670 15.103) 15.539 7.392 ( 0.752 3.298 -13.641) 14.054 7.591 ( -3.099 -1.447 4.203) 5.419 7.701 ( -0.113 -5.300 -4.827) 7.170 8.044 ( 0.055 -1.744 1.970) 2.631 8.087 ( 2.887 -4.757 -2.037) 5.925 9.450 ( -1.371 -2.910 11.950) 12.375 9.688 ( -0.863 -1.896 -9.373) 9.602 9.733 ( -3.404 15.184 3.083) 15.863 9.804 ( -3.520 13.633 -3.492) 14.507 10.047 ( -0.384 1.214 4.073) 4.268 10.095 ( 1.266 -0.315 -0.581) 1.428 10.144 ( 0.993 -0.917 0.178) 1.364 10.163 ( 1.223 -2.480 -0.587) 2.826 10.285 ( 2.470 -1.967 4.161) 5.224 10.347 ( -0.526 0.194 -0.394) 0.686 10.391 ( 4.546 0.158 -5.554) 7.179 10.489 ( -3.757 -4.263 -10.372) 11.826 10.654 ( 1.442 9.564 4.380) 10.618 10.704 ( 0.702 8.251 -0.276) 8.285 11.114 ( 1.790 -11.645 10.090) 15.511 11.247 ( -3.224 -13.505 -2.894) 14.183 11.727 ( -0.746 -1.463 -0.880) 1.864 11.734 ( -0.350 -2.041 -1.362) 2.479 ======================= Grid point 122 (24/24) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 31 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -0.303 -0.524 1.410) 1.534 1.394 ( 0.303 0.524 1.410) 1.534 1.492 ( -0.170 -0.294 -1.225) 1.271 1.492 ( 0.170 0.294 -1.225) 1.271 1.600 ( -0.334 -0.579 0.218) 0.703 1.600 ( 0.334 0.579 0.218) 0.703 1.664 ( -0.000 -0.000 1.661) 1.661 1.690 ( -0.000 -0.000 -0.562) 0.562 1.747 ( 0.000 0.000 0.236) 0.236 1.753 ( -0.000 -0.000 -0.105) 0.105 1.762 ( -0.096 -0.167 -0.921) 0.941 1.762 ( 0.096 0.167 -0.921) 0.941 1.831 ( -0.091 -0.158 0.384) 0.426 1.831 ( 0.091 0.158 0.384) 0.426 1.864 ( 0.000 0.000 1.383) 1.383 1.912 ( -0.000 -0.000 -2.893) 2.893 2.029 ( -0.005 -0.009 0.032) 0.033 2.029 ( 0.005 0.009 0.032) 0.033 2.526 ( -0.527 -0.913 -1.959) 2.225 2.526 ( 0.527 0.913 -1.959) 2.225 2.720 ( -0.916 -1.586 0.693) 1.958 2.720 ( 0.916 1.586 0.693) 1.958 2.740 ( -0.000 -0.000 10.744) 10.744 2.936 ( -0.000 -0.000 4.600) 4.600 2.947 ( -2.624 -4.546 2.937) 6.015 2.947 ( 2.624 4.546 2.937) 6.015 3.038 ( -0.000 -0.000 -16.730) 16.730 3.057 ( -0.910 -1.576 -0.649) 1.932 3.057 ( 0.910 1.576 -0.649) 1.932 3.088 ( -0.000 -0.000 -8.859) 8.859 3.167 ( -1.258 -2.179 -0.056) 2.516 3.167 ( 1.258 2.179 -0.056) 2.516 3.522 ( -2.618 -4.534 0.377) 5.249 3.522 ( 2.618 4.534 0.377) 5.249 3.582 ( -0.000 -0.000 10.442) 10.442 3.700 ( -1.009 -1.747 -0.061) 2.018 3.700 ( 1.009 1.747 -0.061) 2.018 3.709 ( -0.000 -0.000 2.996) 2.996 3.784 ( -2.314 -4.008 -5.086) 6.877 3.784 ( 2.314 4.008 -5.086) 6.877 3.956 ( 0.000 0.000 5.839) 5.839 4.170 ( -0.000 -0.000 -10.459) 10.459 4.379 ( -0.106 -0.184 12.877) 12.878 4.379 ( 0.106 0.184 12.877) 12.878 4.655 ( 0.000 0.000 3.985) 3.985 4.723 ( -0.513 -0.889 -10.670) 10.719 4.723 ( 0.513 0.889 -10.670) 10.719 4.729 ( 0.000 0.000 -3.000) 3.000 5.252 ( 0.000 0.000 8.452) 8.452 5.270 ( -2.043 -3.539 1.246) 4.272 5.270 ( 2.043 3.539 1.246) 4.272 5.417 ( -0.000 -0.000 -6.120) 6.120 5.628 ( -0.000 -0.000 3.760) 3.760 5.682 ( -0.215 -0.372 -1.965) 2.011 5.682 ( 0.215 0.372 -1.965) 2.011 5.751 ( -0.000 -0.000 -7.847) 7.847 6.058 ( -0.024 -0.042 0.253) 0.258 6.058 ( 0.024 0.042 0.253) 0.258 6.176 ( -0.617 -1.069 0.153) 1.244 6.176 ( 0.617 1.069 0.153) 1.244 6.250 ( -0.000 -0.000 1.736) 1.736 6.282 ( -0.141 -0.244 5.043) 5.051 6.282 ( 0.141 0.244 5.043) 5.051 6.292 ( 0.000 0.000 -1.897) 1.897 6.574 ( -0.153 -0.265 -2.857) 2.873 6.574 ( 0.153 0.265 -2.857) 2.873 7.085 ( -0.000 -0.000 15.996) 15.996 7.429 ( -0.000 -0.000 -15.371) 15.371 7.610 ( -1.734 -3.003 -0.202) 3.473 7.610 ( 1.734 3.003 -0.202) 3.473 8.035 ( -0.453 -0.785 -0.130) 0.915 8.035 ( 0.453 0.785 -0.130) 0.915 9.421 ( -0.000 -0.000 12.543) 12.543 9.668 ( -0.000 -0.000 -9.622) 9.622 9.990 ( -3.597 -6.231 2.482) 7.611 9.990 ( 3.597 6.231 2.482) 7.611 10.043 ( -2.945 -5.101 0.779) 5.942 10.043 ( 2.945 5.101 0.779) 5.942 10.097 ( -0.221 -0.382 -1.256) 1.331 10.097 ( 0.221 0.382 -1.256) 1.331 10.261 ( -0.000 -0.000 4.536) 4.536 10.388 ( -1.030 -1.785 -4.988) 5.397 10.388 ( 1.030 1.785 -4.988) 5.397 10.404 ( 0.000 0.000 -9.474) 9.474 10.860 ( -0.648 -1.122 3.771) 3.988 10.860 ( 0.648 1.122 3.771) 3.988 10.884 ( 0.000 0.000 9.902) 9.902 11.046 ( 0.000 0.000 -5.648) 5.648 11.713 ( -0.065 -0.112 -0.705) 0.717 11.713 ( 0.064 0.112 -0.705) 0.717 =================== 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 3/21870 10.0 439.200 439.200 368.572 0.000 0.000 0.000 3/21870 20.0 49.482 49.482 44.616 0.000 -0.000 0.000 3/21870 30.0 17.746 17.746 16.045 0.000 -0.000 0.000 3/21870 40.0 9.940 9.940 9.031 0.000 -0.000 0.000 3/21870 50.0 6.835 6.835 6.262 0.000 -0.000 0.000 3/21870 60.0 5.229 5.229 4.840 0.000 -0.000 0.000 3/21870 70.0 4.254 4.254 3.977 0.000 -0.000 0.000 3/21870 80.0 3.595 3.595 3.394 0.000 -0.000 0.000 3/21870 90.0 3.119 3.119 2.970 0.000 -0.000 0.000 3/21870 100.0 2.757 2.757 2.645 0.000 -0.000 0.000 3/21870 110.0 2.473 2.473 2.387 0.000 -0.000 0.000 3/21870 120.0 2.243 2.243 2.176 0.000 -0.000 0.000 3/21870 130.0 2.053 2.053 2.001 0.000 -0.000 0.000 3/21870 140.0 1.894 1.894 1.853 0.000 -0.000 0.000 3/21870 150.0 1.758 1.758 1.726 0.000 -0.000 0.000 3/21870 160.0 1.641 1.641 1.616 0.000 -0.000 0.000 3/21870 170.0 1.539 1.539 1.519 0.000 -0.000 0.000 3/21870 180.0 1.449 1.449 1.433 0.000 -0.000 0.000 3/21870 190.0 1.369 1.369 1.357 0.000 -0.000 0.000 3/21870 200.0 1.297 1.297 1.288 0.000 -0.000 0.000 3/21870 210.0 1.233 1.233 1.226 0.000 -0.000 0.000 3/21870 220.0 1.175 1.175 1.170 0.000 -0.000 0.000 3/21870 230.0 1.123 1.123 1.119 0.000 -0.000 0.000 3/21870 240.0 1.075 1.075 1.072 0.000 -0.000 0.000 3/21870 250.0 1.031 1.031 1.029 0.000 -0.000 0.000 3/21870 260.0 0.990 0.990 0.989 0.000 -0.000 0.000 3/21870 270.0 0.952 0.952 0.953 0.000 -0.000 0.000 3/21870 280.0 0.918 0.918 0.919 0.000 -0.000 0.000 3/21870 290.0 0.886 0.886 0.887 0.000 -0.000 0.000 3/21870 300.0 0.856 0.856 0.857 0.000 -0.000 0.000 3/21870 310.0 0.827 0.827 0.830 0.000 -0.000 0.000 3/21870 320.0 0.801 0.801 0.804 0.000 -0.000 0.000 3/21870 330.0 0.777 0.777 0.779 0.000 -0.000 0.000 3/21870 340.0 0.753 0.753 0.756 0.000 -0.000 0.000 3/21870 350.0 0.732 0.732 0.735 0.000 -0.000 0.000 3/21870 360.0 0.711 0.711 0.714 0.000 -0.000 0.000 3/21870 370.0 0.692 0.692 0.695 0.000 -0.000 0.000 3/21870 380.0 0.673 0.673 0.677 0.000 -0.000 0.000 3/21870 390.0 0.656 0.656 0.659 0.000 -0.000 0.000 3/21870 400.0 0.639 0.639 0.643 0.000 -0.000 0.000 3/21870 410.0 0.624 0.624 0.627 0.000 -0.000 0.000 3/21870 420.0 0.609 0.609 0.612 0.000 -0.000 0.000 3/21870 430.0 0.594 0.594 0.598 0.000 -0.000 0.000 3/21870 440.0 0.581 0.581 0.585 0.000 -0.000 0.000 3/21870 450.0 0.568 0.568 0.572 0.000 -0.000 0.000 3/21870 460.0 0.555 0.555 0.559 0.000 -0.000 0.000 3/21870 470.0 0.543 0.543 0.547 0.000 -0.000 0.000 3/21870 480.0 0.532 0.532 0.536 0.000 -0.000 0.000 3/21870 490.0 0.521 0.521 0.525 0.000 -0.000 0.000 3/21870 500.0 0.511 0.511 0.514 0.000 -0.000 0.000 3/21870 510.0 0.501 0.501 0.504 0.000 -0.000 0.000 3/21870 520.0 0.491 0.491 0.495 0.000 -0.000 0.000 3/21870 530.0 0.482 0.482 0.485 0.000 -0.000 0.000 3/21870 540.0 0.473 0.473 0.476 0.000 -0.000 0.000 3/21870 550.0 0.464 0.464 0.468 0.000 -0.000 0.000 3/21870 560.0 0.456 0.456 0.459 0.000 -0.000 0.000 3/21870 570.0 0.448 0.448 0.451 0.000 -0.000 0.000 3/21870 580.0 0.440 0.440 0.444 0.000 -0.000 0.000 3/21870 590.0 0.432 0.432 0.436 0.000 -0.000 0.000 3/21870 600.0 0.425 0.425 0.429 0.000 -0.000 0.000 3/21870 610.0 0.418 0.418 0.422 0.000 -0.000 0.000 3/21870 620.0 0.411 0.411 0.415 0.000 -0.000 0.000 3/21870 630.0 0.405 0.405 0.408 0.000 -0.000 0.000 3/21870 640.0 0.399 0.399 0.402 0.000 -0.000 0.000 3/21870 650.0 0.392 0.392 0.396 0.000 -0.000 0.000 3/21870 660.0 0.386 0.386 0.390 0.000 -0.000 0.000 3/21870 670.0 0.381 0.381 0.384 0.000 -0.000 0.000 3/21870 680.0 0.375 0.375 0.378 0.000 -0.000 0.000 3/21870 690.0 0.370 0.370 0.373 0.000 -0.000 0.000 3/21870 700.0 0.364 0.364 0.368 0.000 -0.000 0.000 3/21870 710.0 0.359 0.359 0.362 0.000 -0.000 0.000 3/21870 720.0 0.354 0.354 0.357 0.000 -0.000 0.000 3/21870 730.0 0.349 0.349 0.352 0.000 -0.000 0.000 3/21870 740.0 0.345 0.345 0.348 0.000 -0.000 0.000 3/21870 750.0 0.340 0.340 0.343 0.000 -0.000 0.000 3/21870 760.0 0.335 0.335 0.339 0.000 -0.000 0.000 3/21870 770.0 0.331 0.331 0.334 0.000 -0.000 0.000 3/21870 780.0 0.327 0.327 0.330 0.000 -0.000 0.000 3/21870 790.0 0.323 0.323 0.326 0.000 -0.000 0.000 3/21870 800.0 0.319 0.319 0.322 0.000 -0.000 0.000 3/21870 810.0 0.315 0.315 0.318 0.000 -0.000 0.000 3/21870 820.0 0.311 0.311 0.314 0.000 -0.000 0.000 3/21870 830.0 0.307 0.307 0.310 0.000 -0.000 0.000 3/21870 840.0 0.303 0.303 0.306 0.000 -0.000 0.000 3/21870 850.0 0.300 0.300 0.303 0.000 -0.000 0.000 3/21870 860.0 0.296 0.296 0.299 0.000 -0.000 0.000 3/21870 870.0 0.293 0.293 0.296 0.000 -0.000 0.000 3/21870 880.0 0.290 0.290 0.292 0.000 -0.000 0.000 3/21870 890.0 0.286 0.286 0.289 0.000 -0.000 0.000 3/21870 900.0 0.283 0.283 0.286 0.000 -0.000 0.000 3/21870 910.0 0.280 0.280 0.283 0.000 -0.000 0.000 3/21870 920.0 0.277 0.277 0.280 0.000 -0.000 0.000 3/21870 930.0 0.274 0.274 0.277 0.000 -0.000 0.000 3/21870 940.0 0.271 0.271 0.274 0.000 -0.000 0.000 3/21870 950.0 0.268 0.268 0.271 0.000 -0.000 0.000 3/21870 960.0 0.265 0.265 0.268 0.000 -0.000 0.000 3/21870 970.0 0.263 0.263 0.265 0.000 -0.000 0.000 3/21870 980.0 0.260 0.260 0.263 0.000 -0.000 0.000 3/21870 990.0 0.257 0.257 0.260 0.000 -0.000 0.000 3/21870 1000.0 0.255 0.255 0.257 0.000 -0.000 0.000 3/21870 Thermal conductivity related properties were written into "kappa-m993.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:37:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|