----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:19:19]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.940861590000000 -6.406675815000002 0.000000000000000 b 3.940861590000000 6.406675815000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.715938240000000 Atomic positions (fractional): *1 F 0.49571473579841 0.05233031085944 0.76727186560465 18.998 2 F 0.50428526420159 0.94766968914056 0.26727186560465 18.998 3 F 0.94766968914056 0.50428526420159 0.76727186560465 18.998 4 F 0.05233031085944 0.49571473579841 0.26727186560465 18.998 *5 F 0.20998861255224 0.15241033014182 0.68515896058287 18.998 6 F 0.79001138744776 0.84758966985818 0.18515896058287 18.998 7 F 0.84758966985818 0.79001138744776 0.68515896058287 18.998 8 F 0.15241033014182 0.20998861255224 0.18515896058287 18.998 *9 F 0.51930110969727 0.48069889030273 0.96038766421644 18.998 10 F 0.48069889030273 0.51930110969727 0.46038766421644 18.998 *11 F 0.24772896649546 0.75227103350454 0.94836906826890 18.998 12 F 0.75227103350454 0.24772896649546 0.44836906826890 18.998 *13 F 0.95687932393969 0.04312067606031 0.41269390650286 18.998 14 F 0.04312067606031 0.95687932393969 0.91269390650286 18.998 *15 F 0.80321967241518 0.19678032758482 0.04014572037621 18.998 16 F 0.19678032758482 0.80321967241518 0.54014572037621 18.998 *17 F 0.65155791018575 0.34844208981425 0.22336068701509 18.998 18 F 0.34844208981425 0.65155791018575 0.72336068701509 18.998 *19 K 0.14466464633163 0.35146526441341 0.89773632787128 39.098 20 K 0.85533535366837 0.64853473558658 0.39773632787128 39.098 21 K 0.64853473558658 0.85533535366837 0.89773632787128 39.098 22 K 0.35146526441342 0.14466464633163 0.39773632787128 39.098 *23 K 0.11900191402344 0.39736258656948 0.55318799418047 39.098 24 K 0.88099808597656 0.60263741343052 0.05318799418047 39.098 25 K 0.60263741343052 0.88099808597656 0.55318799418047 39.098 26 K 0.39736258656948 0.11900191402344 0.05318799418047 39.098 *27 K 0.57666595327718 0.42333404672282 0.71207648165636 39.098 28 K 0.42333404672282 0.57666595327718 0.21207648165636 39.098 *29 Th 0.16159256282674 0.83840743717326 0.75075617548559 232.038 30 Th 0.83840743717326 0.16159256282674 0.25075617548559 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.881723180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.813351630000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.715938240000000 Atomic positions (fractional): *1 F 0.27402252332892 0.77830778753052 0.76727186560465 18.998 > 1 2 F 0.72597747667108 0.22169221246948 0.26727186560465 18.998 > 2 3 F 0.72597747667108 0.77830778753052 0.76727186560465 18.998 > 3 4 F 0.27402252332892 0.22169221246948 0.26727186560465 18.998 > 4 *5 F 0.18119947134703 0.97121085879479 0.68515896058287 18.998 > 5 6 F 0.81880052865297 0.02878914120521 0.18515896058287 18.998 > 6 7 F 0.81880052865297 0.97121085879479 0.68515896058287 18.998 > 7 8 F 0.18119947134703 0.02878914120521 0.18515896058287 18.998 > 8 *9 F 0.50000000000000 0.98069889030273 0.96038766421644 18.998 > 9 10 F 0.50000000000000 0.01930110969727 0.46038766421644 18.998 > 10 *11 F 0.50000000000000 0.25227103350454 0.94836906826890 18.998 > 11 12 F 0.50000000000000 0.74772896649546 0.44836906826890 18.998 > 12 *13 F 0.50000000000000 0.54312067606031 0.41269390650286 18.998 > 13 14 F 0.50000000000000 0.45687932393969 0.91269390650286 18.998 > 14 *15 F 0.50000000000000 0.69678032758482 0.04014572037621 18.998 > 15 16 F 0.50000000000000 0.30321967241518 0.54014572037621 18.998 > 16 *17 F 0.50000000000000 0.84844208981425 0.22336068701509 18.998 > 17 18 F 0.50000000000000 0.15155791018575 0.72336068701509 18.998 > 18 19 F 0.77402252332892 0.27830778753052 0.76727186560465 18.998 > 1 20 F 0.22597747667108 0.72169221246948 0.26727186560465 18.998 > 2 21 F 0.22597747667108 0.27830778753052 0.76727186560465 18.998 > 3 22 F 0.77402252332892 0.72169221246948 0.26727186560465 18.998 > 4 23 F 0.68119947134703 0.47121085879479 0.68515896058287 18.998 > 5 24 F 0.31880052865297 0.52878914120521 0.18515896058287 18.998 > 6 25 F 0.31880052865297 0.47121085879479 0.68515896058287 18.998 > 7 26 F 0.68119947134703 0.52878914120521 0.18515896058287 18.998 > 8 27 F 0.00000000000000 0.48069889030273 0.96038766421644 18.998 > 9 28 F 0.00000000000000 0.51930110969727 0.46038766421644 18.998 > 10 29 F 0.00000000000000 0.75227103350454 0.94836906826890 18.998 > 11 30 F 0.00000000000000 0.24772896649546 0.44836906826890 18.998 > 12 31 F 0.00000000000000 0.04312067606031 0.41269390650286 18.998 > 13 32 F 0.00000000000000 0.95687932393969 0.91269390650286 18.998 > 14 33 F 0.00000000000000 0.19678032758482 0.04014572037621 18.998 > 15 34 F 0.00000000000000 0.80321967241518 0.54014572037621 18.998 > 16 35 F 0.00000000000000 0.34844208981426 0.22336068701509 18.998 > 17 36 F 0.00000000000000 0.65155791018575 0.72336068701509 18.998 > 18 *37 K 0.24806495537252 0.10340030904089 0.89773632787128 39.098 > 19 38 K 0.75193504462748 0.89659969095911 0.39773632787128 39.098 > 20 39 K 0.75193504462748 0.10340030904089 0.89773632787128 39.098 > 21 40 K 0.24806495537252 0.89659969095911 0.39773632787128 39.098 > 22 *41 K 0.25818225029646 0.13918033627302 0.55318799418047 39.098 > 23 42 K 0.74181774970354 0.86081966372698 0.05318799418047 39.098 > 24 43 K 0.74181774970354 0.13918033627302 0.55318799418047 39.098 > 25 44 K 0.25818225029646 0.86081966372698 0.05318799418047 39.098 > 26 *45 K 0.50000000000000 0.92333404672282 0.71207648165636 39.098 > 27 46 K 0.50000000000000 0.07666595327718 0.21207648165636 39.098 > 28 47 K 0.74806495537252 0.60340030904089 0.89773632787128 39.098 > 19 48 K 0.25193504462748 0.39659969095911 0.39773632787128 39.098 > 20 49 K 0.25193504462748 0.60340030904089 0.89773632787128 39.098 > 21 50 K 0.74806495537252 0.39659969095911 0.39773632787128 39.098 > 22 51 K 0.75818225029646 0.63918033627302 0.55318799418047 39.098 > 23 52 K 0.24181774970354 0.36081966372698 0.05318799418047 39.098 > 24 53 K 0.24181774970354 0.63918033627302 0.55318799418047 39.098 > 25 54 K 0.75818225029646 0.36081966372698 0.05318799418047 39.098 > 26 55 K 0.00000000000000 0.42333404672282 0.71207648165636 39.098 > 27 56 K 0.00000000000000 0.57666595327718 0.21207648165636 39.098 > 28 *57 Th 0.50000000000000 0.33840743717326 0.75075617548559 232.038 > 29 58 Th 0.50000000000000 0.66159256282674 0.25075617548559 232.038 > 30 59 Th 0.00000000000000 0.83840743717326 0.75075617548559 232.038 > 29 60 Th 0.00000000000000 0.16159256282674 0.25075617548559 232.038 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.763446360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.813351630000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.715938240000000 Atomic positions (fractional): *1 F 0.13701126166446 0.77830778753052 0.76727186560465 18.998 > 1 2 F 0.63701126166446 0.77830778753052 0.76727186560465 18.998 > 1 3 F 0.36298873833554 0.22169221246948 0.26727186560465 18.998 > 2 4 F 0.86298873833554 0.22169221246948 0.26727186560465 18.998 > 2 5 F 0.36298873833554 0.77830778753052 0.76727186560465 18.998 > 3 6 F 0.86298873833554 0.77830778753052 0.76727186560465 18.998 > 3 7 F 0.13701126166446 0.22169221246948 0.26727186560465 18.998 > 4 8 F 0.63701126166446 0.22169221246948 0.26727186560465 18.998 > 4 *9 F 0.09059973567352 0.97121085879479 0.68515896058287 18.998 > 5 10 F 0.59059973567352 0.97121085879479 0.68515896058287 18.998 > 5 11 F 0.40940026432648 0.02878914120521 0.18515896058287 18.998 > 6 12 F 0.90940026432648 0.02878914120521 0.18515896058287 18.998 > 6 13 F 0.40940026432648 0.97121085879479 0.68515896058287 18.998 > 7 14 F 0.90940026432648 0.97121085879479 0.68515896058287 18.998 > 7 15 F 0.09059973567352 0.02878914120521 0.18515896058287 18.998 > 8 16 F 0.59059973567352 0.02878914120521 0.18515896058287 18.998 > 8 *17 F 0.25000000000000 0.98069889030273 0.96038766421644 18.998 > 9 18 F 0.75000000000000 0.98069889030273 0.96038766421644 18.998 > 9 19 F 0.25000000000000 0.01930110969727 0.46038766421644 18.998 > 10 20 F 0.75000000000000 0.01930110969727 0.46038766421644 18.998 > 10 *21 F 0.25000000000000 0.25227103350454 0.94836906826890 18.998 > 11 22 F 0.75000000000000 0.25227103350454 0.94836906826890 18.998 > 11 23 F 0.25000000000000 0.74772896649546 0.44836906826890 18.998 > 12 24 F 0.75000000000000 0.74772896649546 0.44836906826890 18.998 > 12 *25 F 0.25000000000000 0.54312067606031 0.41269390650286 18.998 > 13 26 F 0.75000000000000 0.54312067606031 0.41269390650286 18.998 > 13 27 F 0.25000000000000 0.45687932393969 0.91269390650286 18.998 > 14 28 F 0.75000000000000 0.45687932393969 0.91269390650286 18.998 > 14 *29 F 0.25000000000000 0.69678032758482 0.04014572037621 18.998 > 15 30 F 0.75000000000000 0.69678032758482 0.04014572037621 18.998 > 15 31 F 0.25000000000000 0.30321967241518 0.54014572037621 18.998 > 16 32 F 0.75000000000000 0.30321967241518 0.54014572037621 18.998 > 16 *33 F 0.25000000000000 0.84844208981425 0.22336068701509 18.998 > 17 34 F 0.75000000000000 0.84844208981425 0.22336068701509 18.998 > 17 35 F 0.25000000000000 0.15155791018575 0.72336068701509 18.998 > 18 36 F 0.75000000000000 0.15155791018575 0.72336068701509 18.998 > 18 37 F 0.38701126166446 0.27830778753052 0.76727186560465 18.998 > 1 38 F 0.88701126166446 0.27830778753052 0.76727186560465 18.998 > 1 39 F 0.11298873833554 0.72169221246948 0.26727186560465 18.998 > 2 40 F 0.61298873833554 0.72169221246948 0.26727186560465 18.998 > 2 41 F 0.11298873833554 0.27830778753052 0.76727186560465 18.998 > 3 42 F 0.61298873833554 0.27830778753052 0.76727186560465 18.998 > 3 43 F 0.38701126166446 0.72169221246948 0.26727186560465 18.998 > 4 44 F 0.88701126166446 0.72169221246948 0.26727186560465 18.998 > 4 45 F 0.34059973567352 0.47121085879479 0.68515896058287 18.998 > 5 46 F 0.84059973567352 0.47121085879479 0.68515896058287 18.998 > 5 47 F 0.15940026432648 0.52878914120521 0.18515896058287 18.998 > 6 48 F 0.65940026432648 0.52878914120521 0.18515896058287 18.998 > 6 49 F 0.15940026432648 0.47121085879479 0.68515896058287 18.998 > 7 50 F 0.65940026432648 0.47121085879479 0.68515896058287 18.998 > 7 51 F 0.34059973567352 0.52878914120521 0.18515896058287 18.998 > 8 52 F 0.84059973567352 0.52878914120521 0.18515896058287 18.998 > 8 53 F 0.00000000000000 0.48069889030273 0.96038766421644 18.998 > 9 54 F 0.50000000000000 0.48069889030273 0.96038766421644 18.998 > 9 55 F 0.00000000000000 0.51930110969727 0.46038766421644 18.998 > 10 56 F 0.50000000000000 0.51930110969727 0.46038766421644 18.998 > 10 57 F 0.00000000000000 0.75227103350454 0.94836906826890 18.998 > 11 58 F 0.50000000000000 0.75227103350454 0.94836906826890 18.998 > 11 59 F 0.00000000000000 0.24772896649546 0.44836906826890 18.998 > 12 60 F 0.50000000000000 0.24772896649546 0.44836906826890 18.998 > 12 61 F 0.00000000000000 0.04312067606031 0.41269390650286 18.998 > 13 62 F 0.50000000000000 0.04312067606031 0.41269390650286 18.998 > 13 63 F 0.00000000000000 0.95687932393969 0.91269390650286 18.998 > 14 64 F 0.50000000000000 0.95687932393969 0.91269390650286 18.998 > 14 65 F 0.00000000000000 0.19678032758482 0.04014572037621 18.998 > 15 66 F 0.50000000000000 0.19678032758482 0.04014572037621 18.998 > 15 67 F 0.00000000000000 0.80321967241518 0.54014572037621 18.998 > 16 68 F 0.50000000000000 0.80321967241518 0.54014572037621 18.998 > 16 69 F 0.00000000000000 0.34844208981426 0.22336068701509 18.998 > 17 70 F 0.50000000000000 0.34844208981426 0.22336068701509 18.998 > 17 71 F 0.00000000000000 0.65155791018575 0.72336068701509 18.998 > 18 72 F 0.50000000000000 0.65155791018575 0.72336068701509 18.998 > 18 *73 K 0.12403247768626 0.10340030904089 0.89773632787128 39.098 > 19 74 K 0.62403247768626 0.10340030904089 0.89773632787128 39.098 > 19 75 K 0.37596752231374 0.89659969095911 0.39773632787128 39.098 > 20 76 K 0.87596752231374 0.89659969095911 0.39773632787128 39.098 > 20 77 K 0.37596752231374 0.10340030904089 0.89773632787128 39.098 > 21 78 K 0.87596752231374 0.10340030904089 0.89773632787128 39.098 > 21 79 K 0.12403247768626 0.89659969095911 0.39773632787128 39.098 > 22 80 K 0.62403247768626 0.89659969095911 0.39773632787128 39.098 > 22 *81 K 0.12909112514823 0.13918033627302 0.55318799418047 39.098 > 23 82 K 0.62909112514823 0.13918033627302 0.55318799418047 39.098 > 23 83 K 0.37090887485177 0.86081966372698 0.05318799418047 39.098 > 24 84 K 0.87090887485177 0.86081966372698 0.05318799418047 39.098 > 24 85 K 0.37090887485177 0.13918033627302 0.55318799418047 39.098 > 25 86 K 0.87090887485177 0.13918033627302 0.55318799418047 39.098 > 25 87 K 0.12909112514823 0.86081966372698 0.05318799418047 39.098 > 26 88 K 0.62909112514823 0.86081966372698 0.05318799418047 39.098 > 26 *89 K 0.25000000000000 0.92333404672282 0.71207648165636 39.098 > 27 90 K 0.75000000000000 0.92333404672282 0.71207648165636 39.098 > 27 91 K 0.25000000000000 0.07666595327718 0.21207648165636 39.098 > 28 92 K 0.75000000000000 0.07666595327718 0.21207648165636 39.098 > 28 93 K 0.37403247768626 0.60340030904089 0.89773632787128 39.098 > 19 94 K 0.87403247768626 0.60340030904089 0.89773632787128 39.098 > 19 95 K 0.12596752231374 0.39659969095911 0.39773632787128 39.098 > 20 96 K 0.62596752231374 0.39659969095911 0.39773632787128 39.098 > 20 97 K 0.12596752231374 0.60340030904089 0.89773632787128 39.098 > 21 98 K 0.62596752231374 0.60340030904089 0.89773632787128 39.098 > 21 99 K 0.37403247768626 0.39659969095911 0.39773632787128 39.098 > 22 100 K 0.87403247768626 0.39659969095911 0.39773632787128 39.098 > 22 101 K 0.37909112514823 0.63918033627302 0.55318799418047 39.098 > 23 102 K 0.87909112514823 0.63918033627302 0.55318799418047 39.098 > 23 103 K 0.12090887485177 0.36081966372698 0.05318799418047 39.098 > 24 104 K 0.62090887485177 0.36081966372698 0.05318799418047 39.098 > 24 105 K 0.12090887485177 0.63918033627302 0.55318799418047 39.098 > 25 106 K 0.62090887485177 0.63918033627302 0.55318799418047 39.098 > 25 107 K 0.37909112514823 0.36081966372698 0.05318799418047 39.098 > 26 108 K 0.87909112514823 0.36081966372698 0.05318799418047 39.098 > 26 109 K 0.00000000000000 0.42333404672282 0.71207648165636 39.098 > 27 110 K 0.50000000000000 0.42333404672282 0.71207648165636 39.098 > 27 111 K 0.00000000000000 0.57666595327718 0.21207648165636 39.098 > 28 112 K 0.50000000000000 0.57666595327718 0.21207648165636 39.098 > 28 *113 Th 0.25000000000000 0.33840743717326 0.75075617548559 232.038 > 29 114 Th 0.75000000000000 0.33840743717326 0.75075617548559 232.038 > 29 115 Th 0.25000000000000 0.66159256282674 0.25075617548559 232.038 > 30 116 Th 0.75000000000000 0.66159256282674 0.25075617548559 232.038 > 30 117 Th 0.00000000000000 0.83840743717326 0.75075617548559 232.038 > 29 118 Th 0.50000000000000 0.83840743717326 0.75075617548559 232.038 > 29 119 Th 0.00000000000000 0.16159256282674 0.25075617548559 232.038 > 30 120 Th 0.50000000000000 0.16159256282674 0.25075617548559 232.038 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1267370 0.0000000 0.0000000 0.0000000 2.1456069 0.0000000 0.0000000 0.0000000 2.0960420 -------------------------- Born effective charges -------------------------- 1 F -1.6353783 0.2353029 -0.0476301 0.2380659 -1.0103610 0.0435622 -0.0650912 0.0540599 -0.8229691 2 F -1.6353783 0.2353029 0.0476301 0.2380659 -1.0103610 -0.0435622 0.0650912 -0.0540599 -0.8229691 3 F -1.6353783 -0.2353029 0.0476301 -0.2380659 -1.0103610 0.0435622 0.0650912 0.0540599 -0.8229691 4 F -1.6353783 -0.2353029 -0.0476301 -0.2380659 -1.0103610 -0.0435622 -0.0650912 -0.0540599 -0.8229691 5 F -1.2579815 -0.5298376 0.1995062 -0.5180067 -1.3966842 0.2494999 0.1960949 0.2593764 -0.9225279 6 F -1.2579815 -0.5298376 -0.1995062 -0.5180067 -1.3966842 -0.2494999 -0.1960949 -0.2593764 -0.9225279 7 F -1.2579815 0.5298376 -0.1995062 0.5180067 -1.3966842 0.2494999 -0.1960949 0.2593764 -0.9225279 8 F -1.2579815 0.5298376 0.1995062 0.5180067 -1.3966842 -0.2494999 0.1960949 -0.2593764 -0.9225279 9 F -1.2076921 0.0000000 0.0000000 0.0000000 -1.0944341 0.0764533 0.0000000 0.0683123 -1.1054031 10 F -1.2076921 0.0000000 0.0000000 0.0000000 -1.0944341 -0.0764533 0.0000000 -0.0683123 -1.1054031 11 F -0.9378804 0.0000000 0.0000000 0.0000000 -1.0724492 0.3171830 0.0000000 0.3079987 -1.4803977 12 F -0.9378804 0.0000000 0.0000000 0.0000000 -1.0724492 -0.3171830 0.0000000 -0.3079987 -1.4803977 13 F -0.9067147 0.0000000 0.0000000 0.0000000 -1.2903459 0.5036567 0.0000000 0.4797930 -1.3135336 14 F -0.9067147 0.0000000 0.0000000 0.0000000 -1.2903459 -0.5036567 0.0000000 -0.4797930 -1.3135336 15 F -0.8693790 0.0000000 0.0000000 0.0000000 -0.8708467 0.1305112 0.0000000 0.1391164 -1.7473153 16 F -0.8693790 0.0000000 0.0000000 0.0000000 -0.8708467 -0.1305112 0.0000000 -0.1391164 -1.7473153 17 F -0.9259759 0.0000000 0.0000000 0.0000000 -1.7123909 0.1023212 0.0000000 0.1023941 -0.9315066 18 F -0.9259759 0.0000000 0.0000000 0.0000000 -1.7123909 -0.1023212 0.0000000 -0.1023941 -0.9315066 19 K 1.1903267 0.0936031 -0.0931342 0.1066181 1.2453882 -0.0293083 -0.1048156 -0.0254982 1.1057971 20 K 1.1903267 0.0936031 0.0931342 0.1066181 1.2453882 0.0293083 0.1048156 0.0254982 1.1057971 21 K 1.1903267 -0.0936031 0.0931342 -0.1066181 1.2453882 -0.0293083 0.1048156 -0.0254982 1.1057971 22 K 1.1903267 -0.0936031 -0.0931342 -0.1066181 1.2453882 0.0293083 -0.1048156 0.0254982 1.1057971 23 K 1.1951244 0.0323962 0.1392579 0.0321133 1.1603565 0.0115354 0.1794512 0.0081119 1.1691280 24 K 1.1951244 0.0323962 -0.1392579 0.0321133 1.1603565 -0.0115354 -0.1794512 -0.0081119 1.1691280 25 K 1.1951244 -0.0323962 -0.1392579 -0.0321133 1.1603565 0.0115354 -0.1794512 0.0081119 1.1691280 26 K 1.1951244 -0.0323962 0.1392579 -0.0321133 1.1603565 -0.0115354 0.1794512 -0.0081119 1.1691280 27 K 1.3791372 0.0000000 0.0000000 0.0000000 1.1109258 -0.0113347 0.0000000 -0.0204860 1.0931548 28 K 1.3791372 0.0000000 0.0000000 0.0000000 1.1109258 0.0113347 0.0000000 0.0204860 1.0931548 29 Th 4.4843221 0.0000000 0.0000000 0.0000000 4.9321420 -0.0616631 0.0000000 -0.0727021 4.4261451 30 Th 4.4843221 0.0000000 0.0000000 0.0000000 4.9321420 0.0616631 0.0000000 0.0727021 4.4261451 ---------------------------------------------------------------------------- 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: 20142/20142 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4234 Number of blocks in projector: 4234 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 998 Use submatrix version of eigh solver. (1) Block: 500 / 998 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 998 / 998 (1) 478 eigenvectors found. (1) Complementary block size: 42 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 802 Use submatrix version of eigh solver. (1) Block: 500 / 802 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 802 / 802 (1) 296 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 802 Use submatrix version of eigh solver. (1) Block: 500 / 802 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 802 / 802 (1) 298 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 239 eigenvectors found. (2) Block: 544 / 544 (2) 283 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 533 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 239 eigenvectors found. (2) Block: 544 / 544 (2) 283 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 533 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 239 eigenvectors found. (2) Block: 544 / 544 (2) 283 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 533 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4234, 4163), data: False |-- (544, 533), data: False |-- (544, 533), data: False |-- (544, 11), data: (544, 22) @ (22, 11) |-- (294, 283), data: True |-- (250, 239), data: True |-- (544, 533), data: False |-- (544, 533), data: False |-- (544, 11), data: (544, 22) @ (22, 11) |-- (294, 283), data: True |-- (250, 239), data: True |-- (544, 533), data: False |-- (544, 533), data: False |-- (544, 11), data: (544, 22) @ (22, 11) |-- (294, 283), data: True |-- (250, 239), data: True |-- (802, 794), data: False |-- (802, 4), data: (802, 12) @ (12, 4) |-- (302, 298), data: True |-- (500, 492), data: False |-- (500, 6), data: (500, 14) @ (14, 6) |-- (250, 244), data: True |-- (250, 242), data: True |-- (802, 794), data: False |-- (802, 6), data: (802, 14) @ (14, 6) |-- (302, 296), data: True |-- (500, 492), data: False |-- (500, 6), data: (500, 14) @ (14, 6) |-- (250, 244), data: True |-- (250, 242), data: True |-- (998, 976), data: False |-- (998, 20), data: (998, 42) @ (42, 20) |-- (498, 478), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 228), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 960 - Time: 1.210 Solver_block: 200 / 960 - Time: 1.100 Solver_block: 300 / 960 - Time: 1.098 Solver_block: 400 / 960 - Time: 1.096 Solver_block: 500 / 960 - Time: 1.097 Solver_block: 600 / 960 - Time: 1.101 Solver_block: 700 / 960 - Time: 1.101 Solver_block: 800 / 960 - Time: 1.098 Solver_block: 900 / 960 - Time: 1.097 Solver_block: 960 / 960 - Time: 0.723 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.006 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 20142/20142 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4234 Number of blocks in projector: 4234 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 998 Use submatrix version of eigh solver. (1) Block: 500 / 998 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 998 / 998 (1) 478 eigenvectors found. (1) Complementary block size: 42 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 802 Use submatrix version of eigh solver. (1) Block: 500 / 802 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 802 / 802 (1) 296 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 802 Use submatrix version of eigh solver. (1) Block: 500 / 802 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 802 / 802 (1) 298 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 239 eigenvectors found. (2) Block: 544 / 544 (2) 283 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 533 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 239 eigenvectors found. (2) Block: 544 / 544 (2) 283 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 533 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 239 eigenvectors found. (2) Block: 544 / 544 (2) 283 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 533 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4234, 4163), data: False |-- (544, 533), data: False |-- (544, 533), data: False |-- (544, 11), data: (544, 22) @ (22, 11) |-- (294, 283), data: True |-- (250, 239), data: True |-- (544, 533), data: False |-- (544, 533), data: False |-- (544, 11), data: (544, 22) @ (22, 11) |-- (294, 283), data: True |-- (250, 239), data: True |-- (544, 533), data: False |-- (544, 533), data: False |-- (544, 11), data: (544, 22) @ (22, 11) |-- (294, 283), data: True |-- (250, 239), data: True |-- (802, 794), data: False |-- (802, 4), data: (802, 12) @ (12, 4) |-- (302, 298), data: True |-- (500, 492), data: False |-- (500, 6), data: (500, 14) @ (14, 6) |-- (250, 244), data: True |-- (250, 242), data: True |-- (802, 794), data: False |-- (802, 6), data: (802, 14) @ (14, 6) |-- (302, 296), data: True |-- (500, 492), data: False |-- (500, 6), data: (500, 14) @ (14, 6) |-- (250, 244), data: True |-- (250, 242), data: True |-- (998, 976), data: False |-- (998, 20), data: (998, 42) @ (42, 20) |-- (498, 478), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 228), data: True |-- (250, 230), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:20:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:20:20]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.940861590000000 -6.406675815000002 0.000000000000000 b 3.940861590000000 6.406675815000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.715938240000000 Atomic positions (fractional): 1 F 0.49571473579841 0.05233031085944 0.76727186560465 18.998 2 F 0.50428526420159 0.94766968914056 0.26727186560465 18.998 3 F 0.94766968914056 0.50428526420159 0.76727186560465 18.998 4 F 0.05233031085944 0.49571473579841 0.26727186560465 18.998 5 F 0.20998861255224 0.15241033014182 0.68515896058287 18.998 6 F 0.79001138744776 0.84758966985818 0.18515896058287 18.998 7 F 0.84758966985818 0.79001138744776 0.68515896058287 18.998 8 F 0.15241033014182 0.20998861255224 0.18515896058287 18.998 9 F 0.51930110969727 0.48069889030273 0.96038766421644 18.998 10 F 0.48069889030273 0.51930110969727 0.46038766421644 18.998 11 F 0.24772896649546 0.75227103350454 0.94836906826890 18.998 12 F 0.75227103350454 0.24772896649546 0.44836906826890 18.998 13 F 0.95687932393969 0.04312067606031 0.41269390650286 18.998 14 F 0.04312067606031 0.95687932393969 0.91269390650286 18.998 15 F 0.80321967241518 0.19678032758482 0.04014572037621 18.998 16 F 0.19678032758482 0.80321967241518 0.54014572037621 18.998 17 F 0.65155791018575 0.34844208981425 0.22336068701509 18.998 18 F 0.34844208981425 0.65155791018575 0.72336068701509 18.998 19 K 0.14466464633163 0.35146526441341 0.89773632787128 39.098 20 K 0.85533535366837 0.64853473558658 0.39773632787128 39.098 21 K 0.64853473558658 0.85533535366837 0.89773632787128 39.098 22 K 0.35146526441342 0.14466464633163 0.39773632787128 39.098 23 K 0.11900191402344 0.39736258656948 0.55318799418047 39.098 24 K 0.88099808597656 0.60263741343052 0.05318799418047 39.098 25 K 0.60263741343052 0.88099808597656 0.55318799418047 39.098 26 K 0.39736258656948 0.11900191402344 0.05318799418047 39.098 27 K 0.57666595327718 0.42333404672282 0.71207648165636 39.098 28 K 0.42333404672282 0.57666595327718 0.21207648165636 39.098 29 Th 0.16159256282674 0.83840743717326 0.75075617548559 232.038 30 Th 0.83840743717326 0.16159256282674 0.25075617548559 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.763446360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.813351630000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.715938240000000 Atomic positions (fractional): 1 F 0.13701126166446 0.77830778753052 0.76727186560465 18.998 > 1 2 F 0.63701126166446 0.77830778753052 0.76727186560465 18.998 > 1 3 F 0.36298873833554 0.22169221246948 0.26727186560465 18.998 > 3 4 F 0.86298873833554 0.22169221246948 0.26727186560465 18.998 > 3 5 F 0.36298873833554 0.77830778753052 0.76727186560465 18.998 > 5 6 F 0.86298873833554 0.77830778753052 0.76727186560465 18.998 > 5 7 F 0.13701126166446 0.22169221246948 0.26727186560465 18.998 > 7 8 F 0.63701126166446 0.22169221246948 0.26727186560465 18.998 > 7 9 F 0.09059973567352 0.97121085879479 0.68515896058287 18.998 > 9 10 F 0.59059973567352 0.97121085879479 0.68515896058287 18.998 > 9 11 F 0.40940026432648 0.02878914120521 0.18515896058287 18.998 > 11 12 F 0.90940026432648 0.02878914120521 0.18515896058287 18.998 > 11 13 F 0.40940026432648 0.97121085879479 0.68515896058287 18.998 > 13 14 F 0.90940026432648 0.97121085879479 0.68515896058287 18.998 > 13 15 F 0.09059973567352 0.02878914120521 0.18515896058287 18.998 > 15 16 F 0.59059973567352 0.02878914120521 0.18515896058287 18.998 > 15 17 F 0.25000000000000 0.98069889030273 0.96038766421644 18.998 > 17 18 F 0.75000000000000 0.98069889030273 0.96038766421644 18.998 > 17 19 F 0.25000000000000 0.01930110969727 0.46038766421644 18.998 > 19 20 F 0.75000000000000 0.01930110969727 0.46038766421644 18.998 > 19 21 F 0.25000000000000 0.25227103350454 0.94836906826890 18.998 > 21 22 F 0.75000000000000 0.25227103350454 0.94836906826890 18.998 > 21 23 F 0.25000000000000 0.74772896649546 0.44836906826890 18.998 > 23 24 F 0.75000000000000 0.74772896649546 0.44836906826890 18.998 > 23 25 F 0.25000000000000 0.54312067606031 0.41269390650286 18.998 > 25 26 F 0.75000000000000 0.54312067606031 0.41269390650286 18.998 > 25 27 F 0.25000000000000 0.45687932393969 0.91269390650286 18.998 > 27 28 F 0.75000000000000 0.45687932393969 0.91269390650286 18.998 > 27 29 F 0.25000000000000 0.69678032758482 0.04014572037621 18.998 > 29 30 F 0.75000000000000 0.69678032758482 0.04014572037621 18.998 > 29 31 F 0.25000000000000 0.30321967241518 0.54014572037621 18.998 > 31 32 F 0.75000000000000 0.30321967241518 0.54014572037621 18.998 > 31 33 F 0.25000000000000 0.84844208981425 0.22336068701509 18.998 > 33 34 F 0.75000000000000 0.84844208981425 0.22336068701509 18.998 > 33 35 F 0.25000000000000 0.15155791018575 0.72336068701509 18.998 > 35 36 F 0.75000000000000 0.15155791018575 0.72336068701509 18.998 > 35 37 F 0.38701126166446 0.27830778753052 0.76727186560465 18.998 > 1 38 F 0.88701126166446 0.27830778753052 0.76727186560465 18.998 > 1 39 F 0.11298873833554 0.72169221246948 0.26727186560465 18.998 > 3 40 F 0.61298873833554 0.72169221246948 0.26727186560465 18.998 > 3 41 F 0.11298873833554 0.27830778753052 0.76727186560465 18.998 > 5 42 F 0.61298873833554 0.27830778753052 0.76727186560465 18.998 > 5 43 F 0.38701126166446 0.72169221246948 0.26727186560465 18.998 > 7 44 F 0.88701126166446 0.72169221246948 0.26727186560465 18.998 > 7 45 F 0.34059973567352 0.47121085879479 0.68515896058287 18.998 > 9 46 F 0.84059973567352 0.47121085879479 0.68515896058287 18.998 > 9 47 F 0.15940026432648 0.52878914120521 0.18515896058287 18.998 > 11 48 F 0.65940026432648 0.52878914120521 0.18515896058287 18.998 > 11 49 F 0.15940026432648 0.47121085879479 0.68515896058287 18.998 > 13 50 F 0.65940026432648 0.47121085879479 0.68515896058287 18.998 > 13 51 F 0.34059973567352 0.52878914120521 0.18515896058287 18.998 > 15 52 F 0.84059973567352 0.52878914120521 0.18515896058287 18.998 > 15 53 F 0.00000000000000 0.48069889030273 0.96038766421644 18.998 > 17 54 F 0.50000000000000 0.48069889030273 0.96038766421644 18.998 > 17 55 F 0.00000000000000 0.51930110969727 0.46038766421644 18.998 > 19 56 F 0.50000000000000 0.51930110969727 0.46038766421644 18.998 > 19 57 F 0.00000000000000 0.75227103350454 0.94836906826890 18.998 > 21 58 F 0.50000000000000 0.75227103350454 0.94836906826890 18.998 > 21 59 F 0.00000000000000 0.24772896649546 0.44836906826890 18.998 > 23 60 F 0.50000000000000 0.24772896649546 0.44836906826890 18.998 > 23 61 F 0.00000000000000 0.04312067606031 0.41269390650286 18.998 > 25 62 F 0.50000000000000 0.04312067606031 0.41269390650286 18.998 > 25 63 F 0.00000000000000 0.95687932393969 0.91269390650286 18.998 > 27 64 F 0.50000000000000 0.95687932393969 0.91269390650286 18.998 > 27 65 F 0.00000000000000 0.19678032758482 0.04014572037621 18.998 > 29 66 F 0.50000000000000 0.19678032758482 0.04014572037621 18.998 > 29 67 F 0.00000000000000 0.80321967241518 0.54014572037621 18.998 > 31 68 F 0.50000000000000 0.80321967241518 0.54014572037621 18.998 > 31 69 F 0.00000000000000 0.34844208981426 0.22336068701509 18.998 > 33 70 F 0.50000000000000 0.34844208981426 0.22336068701509 18.998 > 33 71 F 0.00000000000000 0.65155791018575 0.72336068701509 18.998 > 35 72 F 0.50000000000000 0.65155791018575 0.72336068701509 18.998 > 35 73 K 0.12403247768626 0.10340030904089 0.89773632787128 39.098 > 73 74 K 0.62403247768626 0.10340030904089 0.89773632787128 39.098 > 73 75 K 0.37596752231374 0.89659969095911 0.39773632787128 39.098 > 75 76 K 0.87596752231374 0.89659969095911 0.39773632787128 39.098 > 75 77 K 0.37596752231374 0.10340030904089 0.89773632787128 39.098 > 77 78 K 0.87596752231374 0.10340030904089 0.89773632787128 39.098 > 77 79 K 0.12403247768626 0.89659969095911 0.39773632787128 39.098 > 79 80 K 0.62403247768626 0.89659969095911 0.39773632787128 39.098 > 79 81 K 0.12909112514823 0.13918033627302 0.55318799418047 39.098 > 81 82 K 0.62909112514823 0.13918033627302 0.55318799418047 39.098 > 81 83 K 0.37090887485177 0.86081966372698 0.05318799418047 39.098 > 83 84 K 0.87090887485177 0.86081966372698 0.05318799418047 39.098 > 83 85 K 0.37090887485177 0.13918033627302 0.55318799418047 39.098 > 85 86 K 0.87090887485177 0.13918033627302 0.55318799418047 39.098 > 85 87 K 0.12909112514823 0.86081966372698 0.05318799418047 39.098 > 87 88 K 0.62909112514823 0.86081966372698 0.05318799418047 39.098 > 87 89 K 0.25000000000000 0.92333404672282 0.71207648165636 39.098 > 89 90 K 0.75000000000000 0.92333404672282 0.71207648165636 39.098 > 89 91 K 0.25000000000000 0.07666595327718 0.21207648165636 39.098 > 91 92 K 0.75000000000000 0.07666595327718 0.21207648165636 39.098 > 91 93 K 0.37403247768626 0.60340030904089 0.89773632787128 39.098 > 73 94 K 0.87403247768626 0.60340030904089 0.89773632787128 39.098 > 73 95 K 0.12596752231374 0.39659969095911 0.39773632787128 39.098 > 75 96 K 0.62596752231374 0.39659969095911 0.39773632787128 39.098 > 75 97 K 0.12596752231374 0.60340030904089 0.89773632787128 39.098 > 77 98 K 0.62596752231374 0.60340030904089 0.89773632787128 39.098 > 77 99 K 0.37403247768626 0.39659969095911 0.39773632787128 39.098 > 79 100 K 0.87403247768626 0.39659969095911 0.39773632787128 39.098 > 79 101 K 0.37909112514823 0.63918033627302 0.55318799418047 39.098 > 81 102 K 0.87909112514823 0.63918033627302 0.55318799418047 39.098 > 81 103 K 0.12090887485177 0.36081966372698 0.05318799418047 39.098 > 83 104 K 0.62090887485177 0.36081966372698 0.05318799418047 39.098 > 83 105 K 0.12090887485177 0.63918033627302 0.55318799418047 39.098 > 85 106 K 0.62090887485177 0.63918033627302 0.55318799418047 39.098 > 85 107 K 0.37909112514823 0.36081966372698 0.05318799418047 39.098 > 87 108 K 0.87909112514823 0.36081966372698 0.05318799418047 39.098 > 87 109 K 0.00000000000000 0.42333404672282 0.71207648165636 39.098 > 89 110 K 0.50000000000000 0.42333404672282 0.71207648165636 39.098 > 89 111 K 0.00000000000000 0.57666595327718 0.21207648165636 39.098 > 91 112 K 0.50000000000000 0.57666595327718 0.21207648165636 39.098 > 91 113 Th 0.25000000000000 0.33840743717326 0.75075617548559 232.038 > 113 114 Th 0.75000000000000 0.33840743717326 0.75075617548559 232.038 > 113 115 Th 0.25000000000000 0.66159256282674 0.25075617548559 232.038 > 115 116 Th 0.75000000000000 0.66159256282674 0.25075617548559 232.038 > 115 117 Th 0.00000000000000 0.83840743717326 0.75075617548559 232.038 > 113 118 Th 0.50000000000000 0.83840743717326 0.75075617548559 232.038 > 113 119 Th 0.00000000000000 0.16159256282674 0.25075617548559 232.038 > 115 120 Th 0.50000000000000 0.16159256282674 0.25075617548559 232.038 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1267370 0.0000000 0.0000000 0.0000000 2.1456069 0.0000000 0.0000000 0.0000000 2.0960420 -------------------------- Born effective charges -------------------------- 1 F -1.6353783 0.2353029 -0.0476301 0.2380659 -1.0103610 0.0435622 -0.0650912 0.0540599 -0.8229691 2 F -1.6353783 0.2353029 0.0476301 0.2380659 -1.0103610 -0.0435622 0.0650912 -0.0540599 -0.8229691 3 F -1.6353783 -0.2353029 0.0476301 -0.2380659 -1.0103610 0.0435622 0.0650912 0.0540599 -0.8229691 4 F -1.6353783 -0.2353029 -0.0476301 -0.2380659 -1.0103610 -0.0435622 -0.0650912 -0.0540599 -0.8229691 5 F -1.2579815 -0.5298376 0.1995062 -0.5180067 -1.3966842 0.2494999 0.1960949 0.2593764 -0.9225279 6 F -1.2579815 -0.5298376 -0.1995062 -0.5180067 -1.3966842 -0.2494999 -0.1960949 -0.2593764 -0.9225279 7 F -1.2579815 0.5298376 -0.1995062 0.5180067 -1.3966842 0.2494999 -0.1960949 0.2593764 -0.9225279 8 F -1.2579815 0.5298376 0.1995062 0.5180067 -1.3966842 -0.2494999 0.1960949 -0.2593764 -0.9225279 9 F -1.2076921 0.0000000 0.0000000 0.0000000 -1.0944341 0.0764533 0.0000000 0.0683123 -1.1054031 10 F -1.2076921 0.0000000 0.0000000 0.0000000 -1.0944341 -0.0764533 0.0000000 -0.0683123 -1.1054031 11 F -0.9378804 0.0000000 0.0000000 0.0000000 -1.0724492 0.3171830 0.0000000 0.3079987 -1.4803977 12 F -0.9378804 0.0000000 0.0000000 0.0000000 -1.0724492 -0.3171830 0.0000000 -0.3079987 -1.4803977 13 F -0.9067147 0.0000000 0.0000000 0.0000000 -1.2903459 0.5036567 0.0000000 0.4797930 -1.3135336 14 F -0.9067147 0.0000000 0.0000000 0.0000000 -1.2903459 -0.5036567 0.0000000 -0.4797930 -1.3135336 15 F -0.8693790 0.0000000 0.0000000 0.0000000 -0.8708467 0.1305112 0.0000000 0.1391164 -1.7473153 16 F -0.8693790 0.0000000 0.0000000 0.0000000 -0.8708467 -0.1305112 0.0000000 -0.1391164 -1.7473153 17 F -0.9259759 0.0000000 0.0000000 0.0000000 -1.7123909 0.1023212 0.0000000 0.1023941 -0.9315066 18 F -0.9259759 0.0000000 0.0000000 0.0000000 -1.7123909 -0.1023212 0.0000000 -0.1023941 -0.9315066 19 K 1.1903267 0.0936031 -0.0931342 0.1066181 1.2453882 -0.0293083 -0.1048156 -0.0254982 1.1057971 20 K 1.1903267 0.0936031 0.0931342 0.1066181 1.2453882 0.0293083 0.1048156 0.0254982 1.1057971 21 K 1.1903267 -0.0936031 0.0931342 -0.1066181 1.2453882 -0.0293083 0.1048156 -0.0254982 1.1057971 22 K 1.1903267 -0.0936031 -0.0931342 -0.1066181 1.2453882 0.0293083 -0.1048156 0.0254982 1.1057971 23 K 1.1951244 0.0323962 0.1392579 0.0321133 1.1603565 0.0115354 0.1794512 0.0081119 1.1691280 24 K 1.1951244 0.0323962 -0.1392579 0.0321133 1.1603565 -0.0115354 -0.1794512 -0.0081119 1.1691280 25 K 1.1951244 -0.0323962 -0.1392579 -0.0321133 1.1603565 0.0115354 -0.1794512 0.0081119 1.1691280 26 K 1.1951244 -0.0323962 0.1392579 -0.0321133 1.1603565 -0.0115354 0.1794512 -0.0081119 1.1691280 27 K 1.3791372 0.0000000 0.0000000 0.0000000 1.1109258 -0.0113347 0.0000000 -0.0204860 1.0931548 28 K 1.3791372 0.0000000 0.0000000 0.0000000 1.1109258 0.0113347 0.0000000 0.0204860 1.0931548 29 Th 4.4843221 0.0000000 0.0000000 0.0000000 4.9321420 -0.0616631 0.0000000 -0.0727021 4.4261451 30 Th 4.4843221 0.0000000 0.0000000 0.0000000 4.9321420 0.0616631 0.0000000 0.0727021 4.4261451 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 2026-01-08 06:21:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:21:09]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.940861590000000 -6.406675815000002 0.000000000000000 b 3.940861590000000 6.406675815000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.715938240000000 Atomic positions (fractional): 1 F 0.49571473579841 0.05233031085944 0.76727186560465 18.998 2 F 0.50428526420159 0.94766968914056 0.26727186560465 18.998 3 F 0.94766968914056 0.50428526420159 0.76727186560465 18.998 4 F 0.05233031085944 0.49571473579841 0.26727186560465 18.998 5 F 0.20998861255224 0.15241033014182 0.68515896058287 18.998 6 F 0.79001138744776 0.84758966985818 0.18515896058287 18.998 7 F 0.84758966985818 0.79001138744776 0.68515896058287 18.998 8 F 0.15241033014182 0.20998861255224 0.18515896058287 18.998 9 F 0.51930110969727 0.48069889030273 0.96038766421644 18.998 10 F 0.48069889030273 0.51930110969727 0.46038766421644 18.998 11 F 0.24772896649546 0.75227103350454 0.94836906826890 18.998 12 F 0.75227103350454 0.24772896649546 0.44836906826890 18.998 13 F 0.95687932393969 0.04312067606031 0.41269390650286 18.998 14 F 0.04312067606031 0.95687932393969 0.91269390650286 18.998 15 F 0.80321967241518 0.19678032758482 0.04014572037621 18.998 16 F 0.19678032758482 0.80321967241518 0.54014572037621 18.998 17 F 0.65155791018575 0.34844208981425 0.22336068701509 18.998 18 F 0.34844208981425 0.65155791018575 0.72336068701509 18.998 19 K 0.14466464633163 0.35146526441341 0.89773632787128 39.098 20 K 0.85533535366837 0.64853473558658 0.39773632787128 39.098 21 K 0.64853473558658 0.85533535366837 0.89773632787128 39.098 22 K 0.35146526441342 0.14466464633163 0.39773632787128 39.098 23 K 0.11900191402344 0.39736258656948 0.55318799418047 39.098 24 K 0.88099808597656 0.60263741343052 0.05318799418047 39.098 25 K 0.60263741343052 0.88099808597656 0.55318799418047 39.098 26 K 0.39736258656948 0.11900191402344 0.05318799418047 39.098 27 K 0.57666595327718 0.42333404672282 0.71207648165636 39.098 28 K 0.42333404672282 0.57666595327718 0.21207648165636 39.098 29 Th 0.16159256282674 0.83840743717326 0.75075617548559 232.038 30 Th 0.83840743717326 0.16159256282674 0.25075617548559 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.763446360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.813351630000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.715938240000000 Atomic positions (fractional): 1 F 0.13701126166446 0.77830778753052 0.76727186560465 18.998 > 1 2 F 0.63701126166446 0.77830778753052 0.76727186560465 18.998 > 1 3 F 0.36298873833554 0.22169221246948 0.26727186560465 18.998 > 3 4 F 0.86298873833554 0.22169221246948 0.26727186560465 18.998 > 3 5 F 0.36298873833554 0.77830778753052 0.76727186560465 18.998 > 5 6 F 0.86298873833554 0.77830778753052 0.76727186560465 18.998 > 5 7 F 0.13701126166446 0.22169221246948 0.26727186560465 18.998 > 7 8 F 0.63701126166446 0.22169221246948 0.26727186560465 18.998 > 7 9 F 0.09059973567352 0.97121085879479 0.68515896058287 18.998 > 9 10 F 0.59059973567352 0.97121085879479 0.68515896058287 18.998 > 9 11 F 0.40940026432648 0.02878914120521 0.18515896058287 18.998 > 11 12 F 0.90940026432648 0.02878914120521 0.18515896058287 18.998 > 11 13 F 0.40940026432648 0.97121085879479 0.68515896058287 18.998 > 13 14 F 0.90940026432648 0.97121085879479 0.68515896058287 18.998 > 13 15 F 0.09059973567352 0.02878914120521 0.18515896058287 18.998 > 15 16 F 0.59059973567352 0.02878914120521 0.18515896058287 18.998 > 15 17 F 0.25000000000000 0.98069889030273 0.96038766421644 18.998 > 17 18 F 0.75000000000000 0.98069889030273 0.96038766421644 18.998 > 17 19 F 0.25000000000000 0.01930110969727 0.46038766421644 18.998 > 19 20 F 0.75000000000000 0.01930110969727 0.46038766421644 18.998 > 19 21 F 0.25000000000000 0.25227103350454 0.94836906826890 18.998 > 21 22 F 0.75000000000000 0.25227103350454 0.94836906826890 18.998 > 21 23 F 0.25000000000000 0.74772896649546 0.44836906826890 18.998 > 23 24 F 0.75000000000000 0.74772896649546 0.44836906826890 18.998 > 23 25 F 0.25000000000000 0.54312067606031 0.41269390650286 18.998 > 25 26 F 0.75000000000000 0.54312067606031 0.41269390650286 18.998 > 25 27 F 0.25000000000000 0.45687932393969 0.91269390650286 18.998 > 27 28 F 0.75000000000000 0.45687932393969 0.91269390650286 18.998 > 27 29 F 0.25000000000000 0.69678032758482 0.04014572037621 18.998 > 29 30 F 0.75000000000000 0.69678032758482 0.04014572037621 18.998 > 29 31 F 0.25000000000000 0.30321967241518 0.54014572037621 18.998 > 31 32 F 0.75000000000000 0.30321967241518 0.54014572037621 18.998 > 31 33 F 0.25000000000000 0.84844208981425 0.22336068701509 18.998 > 33 34 F 0.75000000000000 0.84844208981425 0.22336068701509 18.998 > 33 35 F 0.25000000000000 0.15155791018575 0.72336068701509 18.998 > 35 36 F 0.75000000000000 0.15155791018575 0.72336068701509 18.998 > 35 37 F 0.38701126166446 0.27830778753052 0.76727186560465 18.998 > 1 38 F 0.88701126166446 0.27830778753052 0.76727186560465 18.998 > 1 39 F 0.11298873833554 0.72169221246948 0.26727186560465 18.998 > 3 40 F 0.61298873833554 0.72169221246948 0.26727186560465 18.998 > 3 41 F 0.11298873833554 0.27830778753052 0.76727186560465 18.998 > 5 42 F 0.61298873833554 0.27830778753052 0.76727186560465 18.998 > 5 43 F 0.38701126166446 0.72169221246948 0.26727186560465 18.998 > 7 44 F 0.88701126166446 0.72169221246948 0.26727186560465 18.998 > 7 45 F 0.34059973567352 0.47121085879479 0.68515896058287 18.998 > 9 46 F 0.84059973567352 0.47121085879479 0.68515896058287 18.998 > 9 47 F 0.15940026432648 0.52878914120521 0.18515896058287 18.998 > 11 48 F 0.65940026432648 0.52878914120521 0.18515896058287 18.998 > 11 49 F 0.15940026432648 0.47121085879479 0.68515896058287 18.998 > 13 50 F 0.65940026432648 0.47121085879479 0.68515896058287 18.998 > 13 51 F 0.34059973567352 0.52878914120521 0.18515896058287 18.998 > 15 52 F 0.84059973567352 0.52878914120521 0.18515896058287 18.998 > 15 53 F 0.00000000000000 0.48069889030273 0.96038766421644 18.998 > 17 54 F 0.50000000000000 0.48069889030273 0.96038766421644 18.998 > 17 55 F 0.00000000000000 0.51930110969727 0.46038766421644 18.998 > 19 56 F 0.50000000000000 0.51930110969727 0.46038766421644 18.998 > 19 57 F 0.00000000000000 0.75227103350454 0.94836906826890 18.998 > 21 58 F 0.50000000000000 0.75227103350454 0.94836906826890 18.998 > 21 59 F 0.00000000000000 0.24772896649546 0.44836906826890 18.998 > 23 60 F 0.50000000000000 0.24772896649546 0.44836906826890 18.998 > 23 61 F 0.00000000000000 0.04312067606031 0.41269390650286 18.998 > 25 62 F 0.50000000000000 0.04312067606031 0.41269390650286 18.998 > 25 63 F 0.00000000000000 0.95687932393969 0.91269390650286 18.998 > 27 64 F 0.50000000000000 0.95687932393969 0.91269390650286 18.998 > 27 65 F 0.00000000000000 0.19678032758482 0.04014572037621 18.998 > 29 66 F 0.50000000000000 0.19678032758482 0.04014572037621 18.998 > 29 67 F 0.00000000000000 0.80321967241518 0.54014572037621 18.998 > 31 68 F 0.50000000000000 0.80321967241518 0.54014572037621 18.998 > 31 69 F 0.00000000000000 0.34844208981426 0.22336068701509 18.998 > 33 70 F 0.50000000000000 0.34844208981426 0.22336068701509 18.998 > 33 71 F 0.00000000000000 0.65155791018575 0.72336068701509 18.998 > 35 72 F 0.50000000000000 0.65155791018575 0.72336068701509 18.998 > 35 73 K 0.12403247768626 0.10340030904089 0.89773632787128 39.098 > 73 74 K 0.62403247768626 0.10340030904089 0.89773632787128 39.098 > 73 75 K 0.37596752231374 0.89659969095911 0.39773632787128 39.098 > 75 76 K 0.87596752231374 0.89659969095911 0.39773632787128 39.098 > 75 77 K 0.37596752231374 0.10340030904089 0.89773632787128 39.098 > 77 78 K 0.87596752231374 0.10340030904089 0.89773632787128 39.098 > 77 79 K 0.12403247768626 0.89659969095911 0.39773632787128 39.098 > 79 80 K 0.62403247768626 0.89659969095911 0.39773632787128 39.098 > 79 81 K 0.12909112514823 0.13918033627302 0.55318799418047 39.098 > 81 82 K 0.62909112514823 0.13918033627302 0.55318799418047 39.098 > 81 83 K 0.37090887485177 0.86081966372698 0.05318799418047 39.098 > 83 84 K 0.87090887485177 0.86081966372698 0.05318799418047 39.098 > 83 85 K 0.37090887485177 0.13918033627302 0.55318799418047 39.098 > 85 86 K 0.87090887485177 0.13918033627302 0.55318799418047 39.098 > 85 87 K 0.12909112514823 0.86081966372698 0.05318799418047 39.098 > 87 88 K 0.62909112514823 0.86081966372698 0.05318799418047 39.098 > 87 89 K 0.25000000000000 0.92333404672282 0.71207648165636 39.098 > 89 90 K 0.75000000000000 0.92333404672282 0.71207648165636 39.098 > 89 91 K 0.25000000000000 0.07666595327718 0.21207648165636 39.098 > 91 92 K 0.75000000000000 0.07666595327718 0.21207648165636 39.098 > 91 93 K 0.37403247768626 0.60340030904089 0.89773632787128 39.098 > 73 94 K 0.87403247768626 0.60340030904089 0.89773632787128 39.098 > 73 95 K 0.12596752231374 0.39659969095911 0.39773632787128 39.098 > 75 96 K 0.62596752231374 0.39659969095911 0.39773632787128 39.098 > 75 97 K 0.12596752231374 0.60340030904089 0.89773632787128 39.098 > 77 98 K 0.62596752231374 0.60340030904089 0.89773632787128 39.098 > 77 99 K 0.37403247768626 0.39659969095911 0.39773632787128 39.098 > 79 100 K 0.87403247768626 0.39659969095911 0.39773632787128 39.098 > 79 101 K 0.37909112514823 0.63918033627302 0.55318799418047 39.098 > 81 102 K 0.87909112514823 0.63918033627302 0.55318799418047 39.098 > 81 103 K 0.12090887485177 0.36081966372698 0.05318799418047 39.098 > 83 104 K 0.62090887485177 0.36081966372698 0.05318799418047 39.098 > 83 105 K 0.12090887485177 0.63918033627302 0.55318799418047 39.098 > 85 106 K 0.62090887485177 0.63918033627302 0.55318799418047 39.098 > 85 107 K 0.37909112514823 0.36081966372698 0.05318799418047 39.098 > 87 108 K 0.87909112514823 0.36081966372698 0.05318799418047 39.098 > 87 109 K 0.00000000000000 0.42333404672282 0.71207648165636 39.098 > 89 110 K 0.50000000000000 0.42333404672282 0.71207648165636 39.098 > 89 111 K 0.00000000000000 0.57666595327718 0.21207648165636 39.098 > 91 112 K 0.50000000000000 0.57666595327718 0.21207648165636 39.098 > 91 113 Th 0.25000000000000 0.33840743717326 0.75075617548559 232.038 > 113 114 Th 0.75000000000000 0.33840743717326 0.75075617548559 232.038 > 113 115 Th 0.25000000000000 0.66159256282674 0.25075617548559 232.038 > 115 116 Th 0.75000000000000 0.66159256282674 0.25075617548559 232.038 > 115 117 Th 0.00000000000000 0.83840743717326 0.75075617548559 232.038 > 113 118 Th 0.50000000000000 0.83840743717326 0.75075617548559 232.038 > 113 119 Th 0.00000000000000 0.16159256282674 0.25075617548559 232.038 > 115 120 Th 0.50000000000000 0.16159256282674 0.25075617548559 232.038 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.1267370 0.0000000 0.0000000 0.0000000 2.1456069 0.0000000 0.0000000 0.0000000 2.0960420 -------------------------- Born effective charges -------------------------- 1 F -1.6353783 0.2353029 -0.0476301 0.2380659 -1.0103610 0.0435622 -0.0650912 0.0540599 -0.8229691 2 F -1.6353783 0.2353029 0.0476301 0.2380659 -1.0103610 -0.0435622 0.0650912 -0.0540599 -0.8229691 3 F -1.6353783 -0.2353029 0.0476301 -0.2380659 -1.0103610 0.0435622 0.0650912 0.0540599 -0.8229691 4 F -1.6353783 -0.2353029 -0.0476301 -0.2380659 -1.0103610 -0.0435622 -0.0650912 -0.0540599 -0.8229691 5 F -1.2579815 -0.5298376 0.1995062 -0.5180067 -1.3966842 0.2494999 0.1960949 0.2593764 -0.9225279 6 F -1.2579815 -0.5298376 -0.1995062 -0.5180067 -1.3966842 -0.2494999 -0.1960949 -0.2593764 -0.9225279 7 F -1.2579815 0.5298376 -0.1995062 0.5180067 -1.3966842 0.2494999 -0.1960949 0.2593764 -0.9225279 8 F -1.2579815 0.5298376 0.1995062 0.5180067 -1.3966842 -0.2494999 0.1960949 -0.2593764 -0.9225279 9 F -1.2076921 0.0000000 0.0000000 0.0000000 -1.0944341 0.0764533 0.0000000 0.0683123 -1.1054031 10 F -1.2076921 0.0000000 0.0000000 0.0000000 -1.0944341 -0.0764533 0.0000000 -0.0683123 -1.1054031 11 F -0.9378804 0.0000000 0.0000000 0.0000000 -1.0724492 0.3171830 0.0000000 0.3079987 -1.4803977 12 F -0.9378804 0.0000000 0.0000000 0.0000000 -1.0724492 -0.3171830 0.0000000 -0.3079987 -1.4803977 13 F -0.9067147 0.0000000 0.0000000 0.0000000 -1.2903459 0.5036567 0.0000000 0.4797930 -1.3135336 14 F -0.9067147 0.0000000 0.0000000 0.0000000 -1.2903459 -0.5036567 0.0000000 -0.4797930 -1.3135336 15 F -0.8693790 0.0000000 0.0000000 0.0000000 -0.8708467 0.1305112 0.0000000 0.1391164 -1.7473153 16 F -0.8693790 0.0000000 0.0000000 0.0000000 -0.8708467 -0.1305112 0.0000000 -0.1391164 -1.7473153 17 F -0.9259759 0.0000000 0.0000000 0.0000000 -1.7123909 0.1023212 0.0000000 0.1023941 -0.9315066 18 F -0.9259759 0.0000000 0.0000000 0.0000000 -1.7123909 -0.1023212 0.0000000 -0.1023941 -0.9315066 19 K 1.1903267 0.0936031 -0.0931342 0.1066181 1.2453882 -0.0293083 -0.1048156 -0.0254982 1.1057971 20 K 1.1903267 0.0936031 0.0931342 0.1066181 1.2453882 0.0293083 0.1048156 0.0254982 1.1057971 21 K 1.1903267 -0.0936031 0.0931342 -0.1066181 1.2453882 -0.0293083 0.1048156 -0.0254982 1.1057971 22 K 1.1903267 -0.0936031 -0.0931342 -0.1066181 1.2453882 0.0293083 -0.1048156 0.0254982 1.1057971 23 K 1.1951244 0.0323962 0.1392579 0.0321133 1.1603565 0.0115354 0.1794512 0.0081119 1.1691280 24 K 1.1951244 0.0323962 -0.1392579 0.0321133 1.1603565 -0.0115354 -0.1794512 -0.0081119 1.1691280 25 K 1.1951244 -0.0323962 -0.1392579 -0.0321133 1.1603565 0.0115354 -0.1794512 0.0081119 1.1691280 26 K 1.1951244 -0.0323962 0.1392579 -0.0321133 1.1603565 -0.0115354 0.1794512 -0.0081119 1.1691280 27 K 1.3791372 0.0000000 0.0000000 0.0000000 1.1109258 -0.0113347 0.0000000 -0.0204860 1.0931548 28 K 1.3791372 0.0000000 0.0000000 0.0000000 1.1109258 0.0113347 0.0000000 0.0204860 1.0931548 29 Th 4.4843221 0.0000000 0.0000000 0.0000000 4.9321420 -0.0616631 0.0000000 -0.0727021 4.4261451 30 Th 4.4843221 0.0000000 0.0000000 0.0000000 4.9321420 0.0616631 0.0000000 0.0727021 4.4261451 ---------------------------------------------------------------------------- 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 ... [ 7 7 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 301, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.202 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 -0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 -0.000) 0.000 1.846 ( 0.000 0.000 -0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 -0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 -0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 -0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 -0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 -0.000) 0.000 3.722 ( 0.000 0.000 -0.000) 0.000 3.813 ( 0.000 0.000 -0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.194 ( 0.000 0.000 0.000) 0.000 4.434 ( 0.000 0.000 -0.000) 0.000 4.473 ( 0.000 0.000 0.000) 0.000 4.560 ( 0.000 0.000 -0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 4.685 ( 0.000 0.000 0.000) 0.000 4.753 ( 0.000 0.000 -0.000) 0.000 4.986 ( 0.000 0.000 -0.000) 0.000 4.987 ( 0.000 0.000 0.000) 0.000 5.018 ( 0.000 0.000 -0.000) 0.000 5.130 ( 0.000 0.000 0.000) 0.000 5.174 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.321 ( 0.000 0.000 -0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.682 ( 0.000 0.000 0.000) 0.000 5.702 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 -0.000) 0.000 6.049 ( 0.000 0.000 -0.000) 0.000 6.121 ( 0.000 0.000 0.000) 0.000 6.211 ( 0.000 0.000 -0.000) 0.000 6.296 ( 0.000 0.000 0.000) 0.000 6.408 ( 0.000 0.000 0.000) 0.000 6.444 ( 0.000 0.000 0.000) 0.000 6.492 ( 0.000 0.000 0.000) 0.000 6.586 ( 0.000 0.000 -0.000) 0.000 6.811 ( 0.000 0.000 0.000) 0.000 6.870 ( 0.000 0.000 0.000) 0.000 7.002 ( 0.000 0.000 0.000) 0.000 7.102 ( 0.000 0.000 0.000) 0.000 7.122 ( 0.000 0.000 0.000) 0.000 7.250 ( 0.000 0.000 0.000) 0.000 7.647 ( 0.000 0.000 0.000) 0.000 7.693 ( 0.000 0.000 -0.000) 0.000 7.862 ( 0.000 0.000 0.000) 0.000 8.205 ( 0.000 0.000 0.000) 0.000 8.411 ( 0.000 0.000 0.000) 0.000 8.439 ( 0.000 0.000 0.000) 0.000 8.539 ( 0.000 0.000 0.000) 0.000 8.591 ( 0.000 0.000 -0.000) 0.000 8.666 ( 0.000 0.000 0.000) 0.000 8.965 ( 0.000 0.000 0.000) 0.000 8.975 ( 0.000 0.000 0.000) 0.000 9.739 ( 0.000 0.000 0.000) 0.000 9.746 ( 0.000 0.000 0.000) 0.000 9.760 ( 0.000 0.000 -0.000) 0.000 9.824 ( 0.000 0.000 -0.000) 0.000 10.182 ( 0.000 0.000 -0.000) 0.000 10.185 ( 0.000 0.000 0.000) 0.000 10.188 ( 0.000 0.000 0.000) 0.000 10.545 ( 0.000 0.000 0.000) 0.000 10.879 ( 0.000 0.000 -0.000) 0.000 11.462 ( 0.000 0.000 -0.000) 0.000 13.775 ( 0.000 0.000 0.000) 0.000 13.804 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.14 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 13.989 -9.715 0.000) 17.032 0.471 ( 18.155 -11.768 0.000) 21.636 0.870 ( 34.445 -18.552 0.000) 39.123 1.163 ( 5.627 4.970 0.000) 7.507 1.276 ( 5.445 -1.955 0.000) 5.786 1.366 ( 2.910 -5.613 0.000) 6.323 1.492 ( -4.654 -0.088 0.000) 4.655 1.656 ( -5.828 1.543 0.000) 6.029 1.841 ( -2.005 -2.062 0.000) 2.876 1.865 ( 3.983 -0.872 0.000) 4.077 2.099 ( 8.370 2.395 0.000) 8.706 2.212 ( -1.657 1.287 0.000) 2.098 2.238 ( 1.747 3.072 0.000) 3.534 2.253 ( 4.623 -0.255 0.000) 4.630 2.504 ( 0.290 2.101 0.000) 2.121 2.561 ( 2.697 -0.871 0.000) 2.834 2.694 ( -9.489 1.291 0.000) 9.576 2.733 ( -3.902 -0.705 0.000) 3.965 2.843 ( -5.271 1.856 0.000) 5.588 2.891 ( 1.332 -2.012 0.000) 2.413 2.945 ( 3.665 2.300 0.000) 4.327 2.976 ( 4.381 0.362 0.000) 4.396 3.077 ( -0.361 -0.709 0.000) 0.796 3.119 ( 3.265 -0.711 0.000) 3.341 3.239 ( 7.178 -2.083 0.000) 7.474 3.482 ( 0.647 8.740 0.000) 8.763 3.597 ( -1.317 2.593 0.000) 2.908 3.654 ( -1.502 1.309 0.000) 1.993 3.721 ( -3.251 -4.481 0.000) 5.536 3.755 ( 2.252 -8.215 0.000) 8.518 3.827 ( -0.426 2.382 0.000) 2.420 3.854 ( 2.655 -0.094 0.000) 2.656 4.084 ( -3.994 -2.266 0.000) 4.592 4.128 ( -0.169 -0.461 0.000) 0.491 4.219 ( 3.365 -2.658 0.000) 4.289 4.291 ( 2.621 -3.959 0.000) 4.748 4.417 ( -4.918 0.972 0.000) 5.013 4.478 ( 1.323 0.170 0.000) 1.334 4.518 ( -3.911 -1.471 0.000) 4.179 4.664 ( -3.103 -0.332 0.000) 3.121 4.685 ( 0.712 0.653 0.000) 0.966 4.907 ( 0.408 1.544 0.000) 1.597 4.957 ( -3.465 0.843 0.000) 3.566 4.979 ( -1.512 1.112 0.000) 1.877 5.035 ( 1.531 -2.593 0.000) 3.012 5.146 ( 1.534 1.628 0.000) 2.237 5.187 ( 1.558 0.549 0.000) 1.652 5.275 ( -2.599 -0.434 0.000) 2.635 5.454 ( 3.975 5.768 0.000) 7.005 5.577 ( -4.905 -0.124 0.000) 4.906 5.615 ( -4.556 -2.676 0.000) 5.284 5.747 ( 1.765 1.042 0.000) 2.050 5.912 ( -2.777 3.410 0.000) 4.398 5.942 ( -7.404 0.215 0.000) 7.407 6.065 ( -5.775 1.249 0.000) 5.909 6.138 ( -9.424 3.145 0.000) 9.934 6.393 ( -1.487 0.522 0.000) 1.576 6.414 ( 7.839 0.461 0.000) 7.852 6.473 ( 0.339 -1.577 0.000) 1.613 6.574 ( -1.356 -1.658 0.000) 2.142 6.666 ( -4.027 0.909 0.000) 4.129 6.871 ( 2.065 -0.506 0.000) 2.126 6.936 ( 2.295 -0.595 0.000) 2.371 7.014 ( -2.239 -6.603 0.000) 6.972 7.155 ( 2.821 -2.960 0.000) 4.089 7.173 ( 3.611 -1.491 0.000) 3.907 7.601 ( 2.565 5.689 0.000) 6.241 7.707 ( 0.085 -3.232 0.000) 3.233 7.876 ( 1.759 -0.008 0.000) 1.759 8.071 ( -3.200 4.560 0.000) 5.570 8.204 ( 0.925 3.822 0.000) 3.932 8.388 ( -3.744 -1.131 0.000) 3.911 8.410 ( -5.753 -0.786 0.000) 5.807 8.540 ( 1.181 3.704 0.000) 3.887 8.651 ( 3.403 -2.794 0.000) 4.403 8.785 ( -6.843 -13.702 0.000) 15.316 8.992 ( 0.469 -0.001 0.000) 0.469 9.001 ( 2.741 0.508 0.000) 2.788 9.729 ( -1.393 -0.800 0.000) 1.607 9.783 ( 3.117 0.190 0.000) 3.123 9.795 ( 2.276 -1.159 0.000) 2.554 9.930 ( -3.933 -11.738 0.000) 12.379 10.173 ( -1.900 -2.221 0.000) 2.923 10.201 ( 0.537 -2.656 0.000) 2.709 10.549 ( 1.918 1.098 0.000) 2.210 11.006 ( 9.893 -2.448 0.000) 10.191 11.412 ( -2.669 2.908 0.000) 3.947 12.413 ( 6.031 19.193 0.000) 20.119 13.782 ( 0.424 -0.243 0.000) 0.489 13.827 ( -0.793 -2.340 0.000) 2.471 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.29 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 13.413 -5.965 0.000) 14.680 0.909 ( 16.036 -10.286 0.000) 19.051 1.246 ( 8.162 3.021 0.000) 8.703 1.339 ( -7.056 -0.794 0.000) 7.101 1.394 ( 0.831 -3.417 0.000) 3.516 1.459 ( 3.996 -0.326 0.000) 4.009 1.572 ( 6.040 0.408 0.000) 6.054 1.647 ( 14.581 -8.954 0.000) 17.111 1.832 ( 1.783 -4.790 0.000) 5.111 1.955 ( 1.572 -3.896 0.000) 4.201 2.145 ( -0.119 1.178 0.000) 1.184 2.160 ( 0.800 2.200 0.000) 2.340 2.252 ( 2.734 2.377 0.000) 3.623 2.339 ( 1.147 1.761 0.000) 2.102 2.481 ( -4.631 -1.831 0.000) 4.980 2.531 ( -1.412 2.987 0.000) 3.304 2.567 ( -3.408 -1.323 0.000) 3.656 2.684 ( -5.130 1.752 0.000) 5.421 2.779 ( 8.112 3.421 0.000) 8.803 2.911 ( -0.316 1.724 0.000) 1.752 3.015 ( 5.974 1.082 0.000) 6.071 3.049 ( 4.941 1.211 0.000) 5.087 3.127 ( 2.606 0.134 0.000) 2.609 3.207 ( 4.889 -3.153 0.000) 5.817 3.323 ( 1.866 1.534 0.000) 2.416 3.490 ( 4.537 0.768 0.000) 4.601 3.523 ( -3.416 1.437 0.000) 3.706 3.651 ( 1.404 1.847 0.000) 2.320 3.704 ( 0.314 -0.861 0.000) 0.916 3.751 ( -1.163 2.560 0.000) 2.812 3.871 ( -1.466 -1.061 0.000) 1.810 3.912 ( 0.796 -6.998 0.000) 7.043 4.040 ( -3.179 -1.410 0.000) 3.478 4.163 ( 2.973 2.694 0.000) 4.012 4.236 ( -2.817 1.783 0.000) 3.334 4.293 ( -1.312 -1.536 0.000) 2.020 4.350 ( -1.560 0.347 0.000) 1.598 4.456 ( -4.724 2.403 0.000) 5.300 4.518 ( 1.224 -4.630 0.000) 4.789 4.636 ( 0.280 0.382 0.000) 0.474 4.728 ( 3.573 -2.310 0.000) 4.254 4.839 ( -2.192 3.116 0.000) 3.810 4.947 ( 0.259 1.507 0.000) 1.529 4.961 ( 2.201 -0.826 0.000) 2.351 5.086 ( 0.849 -0.686 0.000) 1.091 5.140 ( 1.431 2.802 0.000) 3.146 5.201 ( 1.484 2.671 0.000) 3.055 5.238 ( -2.317 -1.933 0.000) 3.018 5.428 ( -2.587 3.046 0.000) 3.996 5.502 ( -3.800 -2.358 0.000) 4.473 5.567 ( -4.402 -2.700 0.000) 5.164 5.716 ( -3.559 3.430 0.000) 4.943 5.783 ( -5.788 1.932 0.000) 6.102 5.837 ( -6.233 4.146 0.000) 7.486 5.856 ( -9.389 -0.929 0.000) 9.435 5.994 ( -3.587 1.609 0.000) 3.931 6.359 ( -1.286 0.518 0.000) 1.386 6.481 ( 1.841 1.615 0.000) 2.449 6.523 ( 1.039 -0.730 0.000) 1.270 6.570 ( 0.630 -0.157 0.000) 0.649 6.630 ( -0.135 -1.374 0.000) 1.381 6.904 ( 0.775 0.407 0.000) 0.875 6.920 ( 0.758 2.441 0.000) 2.556 7.100 ( 1.937 -3.830 0.000) 4.292 7.244 ( 2.441 -2.786 0.000) 3.704 7.260 ( 4.142 -1.507 0.000) 4.408 7.588 ( -0.623 -1.224 0.000) 1.373 7.753 ( 1.098 -0.342 0.000) 1.150 7.885 ( -0.368 -0.594 0.000) 0.698 7.968 ( -3.450 2.413 0.000) 4.210 8.151 ( -2.831 1.862 0.000) 3.389 8.262 ( -5.755 0.364 0.000) 5.767 8.389 ( -0.022 1.055 0.000) 1.055 8.528 ( 0.374 0.266 0.000) 0.459 8.746 ( 1.529 -5.768 0.000) 5.968 8.838 ( -1.053 -6.892 0.000) 6.972 8.994 ( 0.741 1.442 0.000) 1.622 9.039 ( 3.508 3.255 0.000) 4.785 9.720 ( -1.097 -1.403 0.000) 1.781 9.803 ( 0.388 -0.321 0.000) 0.503 9.883 ( 4.695 -0.034 0.000) 4.695 9.994 ( 0.163 -5.193 0.000) 5.196 10.198 ( 0.676 -3.852 0.000) 3.911 10.265 ( 1.718 -5.177 0.000) 5.455 10.589 ( 1.972 -1.051 0.000) 2.234 11.097 ( -2.564 3.952 0.000) 4.711 11.424 ( 7.269 -2.471 0.000) 7.678 12.273 ( -0.913 13.199 0.000) 13.231 13.790 ( 0.259 -0.056 0.000) 0.265 13.844 ( 0.190 -1.385 0.000) 1.397 ======================= Grid point 3 (4/48) ======================= q-point: ( 0.43 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 12.076 -1.230 0.000) 12.139 1.179 ( -8.748 -0.785 0.000) 8.783 1.246 ( 6.721 -7.147 0.000) 9.811 1.367 ( 5.161 -0.021 0.000) 5.161 1.411 ( -0.148 -1.092 0.000) 1.102 1.528 ( 2.873 5.851 0.000) 6.518 1.553 ( 1.796 -0.600 0.000) 1.893 1.677 ( -6.711 0.192 0.000) 6.714 1.954 ( -1.130 -2.057 0.000) 2.347 2.135 ( -0.212 0.763 0.000) 0.792 2.138 ( 2.008 -2.631 0.000) 3.310 2.211 ( 2.356 1.604 0.000) 2.851 2.270 ( 3.776 -3.757 0.000) 5.326 2.297 ( 1.771 0.562 0.000) 1.858 2.448 ( -2.003 -1.562 0.000) 2.540 2.492 ( -0.860 0.056 0.000) 0.862 2.542 ( -0.393 -0.141 0.000) 0.417 2.627 ( -0.227 0.693 0.000) 0.729 2.889 ( 5.236 3.845 0.000) 6.496 2.904 ( 1.706 -0.487 0.000) 1.774 3.082 ( 1.108 -0.592 0.000) 1.256 3.102 ( 1.946 2.142 0.000) 2.894 3.158 ( 2.247 1.514 0.000) 2.710 3.299 ( 0.154 -2.931 0.000) 2.935 3.369 ( 2.828 -1.580 0.000) 3.240 3.485 ( 2.275 2.539 0.000) 3.409 3.516 ( 0.405 0.669 0.000) 0.782 3.614 ( -0.887 1.501 0.000) 1.743 3.725 ( -0.898 -1.073 0.000) 1.399 3.770 ( -6.767 2.407 0.000) 7.182 3.790 ( 1.403 -1.747 0.000) 2.241 3.935 ( -0.947 -1.360 0.000) 1.657 4.037 ( 2.429 -2.153 0.000) 3.245 4.137 ( 0.282 2.688 0.000) 2.702 4.238 ( -2.169 -1.484 0.000) 2.628 4.272 ( -2.252 1.445 0.000) 2.675 4.316 ( 0.001 2.212 0.000) 2.212 4.369 ( -1.252 -1.746 0.000) 2.148 4.583 ( 1.877 -1.862 0.000) 2.643 4.649 ( 1.391 1.433 0.000) 1.997 4.764 ( 0.357 0.673 0.000) 0.762 4.862 ( 1.231 -2.239 0.000) 2.555 4.954 ( 1.863 1.065 0.000) 2.145 5.009 ( 2.541 -0.402 0.000) 2.573 5.064 ( -1.902 0.528 0.000) 1.974 5.163 ( 0.739 1.188 0.000) 1.399 5.221 ( 6.274 1.704 0.000) 6.501 5.239 ( 0.821 -2.935 0.000) 3.047 5.340 ( -5.141 2.051 0.000) 5.535 5.416 ( -7.275 -0.539 0.000) 7.295 5.460 ( -8.461 0.230 0.000) 8.464 5.594 ( -1.560 0.557 0.000) 1.656 5.682 ( -1.419 0.449 0.000) 1.488 5.765 ( -1.664 -0.407 0.000) 1.713 5.784 ( -0.840 0.978 0.000) 1.289 5.937 ( -0.959 1.274 0.000) 1.594 6.338 ( -0.469 0.218 0.000) 0.518 6.489 ( 0.719 0.823 0.000) 1.092 6.514 ( -1.170 -0.794 0.000) 1.414 6.593 ( 1.130 0.641 0.000) 1.299 6.659 ( 0.463 -1.661 0.000) 1.724 6.874 ( -0.004 2.415 0.000) 2.416 6.948 ( 1.074 -0.630 0.000) 1.246 7.140 ( 0.262 -0.525 0.000) 0.587 7.298 ( 1.379 -0.511 0.000) 1.471 7.334 ( 1.684 -1.199 0.000) 2.067 7.617 ( 0.064 -5.045 0.000) 5.046 7.702 ( -1.949 5.420 0.000) 5.760 7.899 ( -1.311 1.341 0.000) 1.875 7.927 ( 1.490 -2.678 0.000) 3.065 8.082 ( -2.595 0.477 0.000) 2.639 8.198 ( -1.186 0.455 0.000) 1.271 8.372 ( -0.346 0.742 0.000) 0.819 8.543 ( 0.366 -0.761 0.000) 0.844 8.825 ( 1.185 -3.074 0.000) 3.295 8.871 ( -0.739 -1.770 0.000) 1.918 8.988 ( 0.162 0.939 0.000) 0.953 9.058 ( 1.743 1.793 0.000) 2.501 9.718 ( -0.430 -0.618 0.000) 0.753 9.811 ( 0.100 -0.317 0.000) 0.333 9.939 ( 1.605 0.277 0.000) 1.629 10.045 ( 0.825 -1.483 0.000) 1.698 10.252 ( 1.161 -1.488 0.000) 1.887 10.360 ( 1.691 -3.956 0.000) 4.302 10.628 ( 0.610 -1.307 0.000) 1.443 10.956 ( -3.914 4.150 0.000) 5.705 11.602 ( 5.260 -3.300 0.000) 6.210 12.120 ( -2.043 6.702 0.000) 7.006 13.793 ( 0.090 0.026 0.000) 0.094 13.858 ( 0.142 -0.527 0.000) 0.546 ======================= Grid point 8 (5/48) ======================= q-point: ( 0.14 0.14 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 17.415 0.000 0.000) 17.415 0.802 ( 21.757 0.000 0.000) 21.757 1.291 ( 6.495 0.000 0.000) 6.495 1.327 ( -10.595 -0.000 0.000) 10.595 1.374 ( 1.918 0.000 0.000) 1.918 1.405 ( 20.406 0.000 0.000) 20.406 1.472 ( 22.508 0.000 0.000) 22.508 1.640 ( 1.004 0.000 0.000) 1.004 1.784 ( -2.374 -0.000 0.000) 2.374 1.895 ( -0.588 -0.000 0.000) 0.588 2.171 ( -2.934 -0.000 0.000) 2.934 2.177 ( 0.319 0.000 0.000) 0.319 2.297 ( 2.550 0.000 0.000) 2.550 2.359 ( 3.601 0.000 0.000) 3.601 2.484 ( -2.651 -0.000 0.000) 2.651 2.497 ( -8.912 -0.000 0.000) 8.912 2.585 ( -0.346 -0.000 0.000) 0.346 2.697 ( -6.055 -0.000 0.000) 6.055 2.835 ( 8.966 0.000 0.000) 8.966 2.919 ( 1.568 0.000 0.000) 1.568 3.039 ( 4.767 0.000 0.000) 4.767 3.058 ( 1.954 0.000 0.000) 1.954 3.144 ( 8.362 0.000 0.000) 8.362 3.160 ( 0.799 0.000 0.000) 0.799 3.348 ( 5.130 0.000 0.000) 5.130 3.510 ( -1.942 -0.000 0.000) 1.942 3.536 ( -3.586 -0.000 0.000) 3.586 3.680 ( -0.038 -0.000 0.000) 0.038 3.682 ( 2.073 0.000 0.000) 2.073 3.778 ( -4.035 -0.000 0.000) 4.035 3.781 ( 5.817 0.000 0.000) 5.817 3.905 ( 0.228 0.000 0.000) 0.228 3.993 ( -2.751 -0.000 0.000) 2.751 4.162 ( 2.932 0.000 0.000) 2.932 4.238 ( -3.641 -0.000 0.000) 3.641 4.350 ( 0.044 0.000 0.000) 0.044 4.359 ( -6.824 -0.000 0.000) 6.824 4.378 ( 4.047 0.000 0.000) 4.047 4.587 ( -4.009 -0.000 0.000) 4.009 4.598 ( 7.808 0.000 0.000) 7.808 4.686 ( -1.242 -0.000 0.000) 1.242 4.896 ( -1.169 -0.000 0.000) 1.169 4.913 ( -1.780 -0.000 0.000) 1.780 4.987 ( 1.930 0.000 0.000) 1.930 5.067 ( 1.970 0.000 0.000) 1.970 5.185 ( 1.033 0.000 0.000) 1.033 5.221 ( 1.043 0.000 0.000) 1.043 5.234 ( -0.299 -0.000 0.000) 0.299 5.451 ( -7.692 -0.000 0.000) 7.692 5.485 ( -3.857 -0.000 0.000) 3.857 5.550 ( -0.870 -0.000 0.000) 0.870 5.725 ( -6.908 -0.000 0.000) 6.908 5.802 ( -1.741 -0.000 0.000) 1.741 5.840 ( -16.130 -0.000 0.000) 16.130 5.953 ( -6.571 -0.000 0.000) 6.571 5.971 ( -1.663 -0.000 0.000) 1.663 6.355 ( -2.741 -0.000 0.000) 2.741 6.475 ( 1.514 0.000 0.000) 1.514 6.532 ( -2.231 -0.000 0.000) 2.231 6.539 ( 4.543 0.000 0.000) 4.543 6.648 ( -0.949 -0.000 0.000) 0.949 6.901 ( 1.224 0.000 0.000) 1.224 6.982 ( 1.791 0.000 0.000) 1.791 7.038 ( 6.249 0.000 0.000) 6.249 7.195 ( 3.136 0.000 0.000) 3.136 7.255 ( 5.631 0.000 0.000) 5.631 7.594 ( -3.968 -0.000 0.000) 3.968 7.717 ( 3.510 0.000 0.000) 3.510 7.907 ( 0.902 0.000 0.000) 0.902 7.996 ( -5.533 -0.000 0.000) 5.533 8.196 ( -9.000 -0.000 0.000) 9.000 8.278 ( -0.375 -0.000 0.000) 0.375 8.417 ( 1.857 0.000 0.000) 1.857 8.537 ( -2.965 -0.000 0.000) 2.965 8.609 ( -0.047 -0.000 0.000) 0.047 8.702 ( 1.767 0.000 0.000) 1.767 9.017 ( 1.333 0.000 0.000) 1.333 9.080 ( 3.170 0.000 0.000) 3.170 9.703 ( -0.668 -0.000 0.000) 0.668 9.821 ( 0.267 0.000 0.000) 0.267 9.903 ( 4.997 0.000 0.000) 4.997 9.914 ( 9.140 0.000 0.000) 9.140 10.125 ( -1.307 -0.000 0.000) 1.307 10.205 ( 1.629 0.000 0.000) 1.629 10.604 ( 4.074 0.000 0.000) 4.074 11.121 ( 0.801 0.000 0.000) 0.801 11.407 ( 2.932 0.000 0.000) 2.932 12.451 ( -7.533 -0.000 0.000) 7.533 13.793 ( 0.554 0.000 0.000) 0.554 13.820 ( 0.904 0.000 0.000) 0.904 ======================= Grid point 9 (6/48) ======================= q-point: ( 0.29 0.14 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 15.360 -1.421 0.000) 15.426 1.101 ( -4.558 -2.756 0.000) 5.326 1.214 ( 11.622 1.367 0.000) 11.702 1.380 ( 2.292 0.427 0.000) 2.331 1.392 ( 1.176 -0.451 0.000) 1.259 1.578 ( 5.199 2.288 0.000) 5.680 1.660 ( 2.365 2.908 0.000) 3.748 1.704 ( -0.447 1.747 0.000) 1.803 1.876 ( -1.903 -3.618 0.000) 4.088 2.006 ( 15.469 -5.957 0.000) 16.576 2.144 ( 1.095 -0.143 0.000) 1.104 2.160 ( -0.291 -0.886 0.000) 0.932 2.317 ( -2.838 1.763 0.000) 3.341 2.337 ( -0.501 4.677 0.000) 4.704 2.375 ( -3.692 -3.071 0.000) 4.802 2.456 ( -2.923 -3.664 0.000) 4.687 2.566 ( -0.243 1.242 0.000) 1.266 2.632 ( -0.933 -0.514 0.000) 1.066 2.918 ( -0.019 1.590 0.000) 1.590 2.982 ( 2.688 2.357 0.000) 3.575 3.074 ( -0.432 0.537 0.000) 0.689 3.114 ( 0.131 -0.711 0.000) 0.723 3.154 ( 3.217 -1.314 0.000) 3.475 3.275 ( 4.300 0.401 0.000) 4.319 3.371 ( -0.788 1.331 0.000) 1.547 3.493 ( -1.192 -1.457 0.000) 1.883 3.521 ( 1.712 -0.518 0.000) 1.789 3.662 ( -0.705 0.828 0.000) 1.087 3.700 ( -2.120 0.513 0.000) 2.181 3.765 ( 2.890 -0.188 0.000) 2.896 3.834 ( -0.408 1.632 0.000) 1.682 3.899 ( -0.416 -0.131 0.000) 0.436 3.998 ( 1.598 -0.861 0.000) 1.815 4.121 ( -5.375 -3.831 0.000) 6.601 4.166 ( -2.569 -1.564 0.000) 3.008 4.316 ( 0.060 1.354 0.000) 1.356 4.347 ( 1.152 1.534 0.000) 1.918 4.459 ( -0.484 -5.577 0.000) 5.598 4.473 ( -2.721 6.804 0.000) 7.328 4.662 ( -0.488 -0.649 0.000) 0.812 4.803 ( 9.303 -2.828 0.000) 9.724 4.845 ( -0.692 4.109 0.000) 4.167 4.942 ( 3.300 -1.693 0.000) 3.709 5.029 ( 1.559 0.606 0.000) 1.673 5.069 ( -1.350 -0.065 0.000) 1.351 5.194 ( -2.446 1.573 0.000) 2.909 5.222 ( 4.040 0.860 0.000) 4.131 5.246 ( 1.308 1.383 0.000) 1.904 5.363 ( -2.719 -2.519 0.000) 3.707 5.400 ( -6.233 0.137 0.000) 6.235 5.459 ( -9.326 0.515 0.000) 9.340 5.593 ( -7.292 -1.324 0.000) 7.411 5.618 ( -3.275 -1.456 0.000) 3.584 5.797 ( 0.841 1.144 0.000) 1.420 5.834 ( -3.617 2.606 0.000) 4.458 5.962 ( -1.067 0.049 0.000) 1.068 6.314 ( -2.230 -1.224 0.000) 2.544 6.474 ( -1.507 0.521 0.000) 1.595 6.523 ( 0.033 -2.042 0.000) 2.043 6.581 ( 0.036 -0.662 0.000) 0.663 6.635 ( 0.307 0.802 0.000) 0.859 6.922 ( 1.042 0.115 0.000) 1.048 7.004 ( 2.609 4.200 0.000) 4.945 7.126 ( 2.664 -0.535 0.000) 2.717 7.262 ( 2.691 -1.518 0.000) 3.090 7.352 ( 5.149 1.255 0.000) 5.299 7.539 ( -1.956 -1.527 0.000) 2.481 7.788 ( 2.038 0.420 0.000) 2.081 7.885 ( 0.065 1.373 0.000) 1.374 7.926 ( -2.280 0.067 0.000) 2.281 8.069 ( -4.498 -1.091 0.000) 4.628 8.237 ( -1.294 2.731 0.000) 3.022 8.427 ( 0.969 3.506 0.000) 3.637 8.507 ( -1.079 -2.084 0.000) 2.347 8.662 ( -0.367 -8.521 0.000) 8.529 8.764 ( 1.262 -4.266 0.000) 4.449 9.024 ( 0.120 1.161 0.000) 1.167 9.099 ( -0.280 1.011 0.000) 1.049 9.707 ( 0.920 -0.162 0.000) 0.934 9.824 ( 0.669 0.609 0.000) 0.905 9.964 ( 2.692 2.519 0.000) 3.687 10.085 ( 8.360 1.847 0.000) 8.561 10.144 ( 0.625 -3.861 0.000) 3.911 10.274 ( 4.287 -3.790 0.000) 5.722 10.694 ( 7.785 4.118 0.000) 8.807 11.028 ( -7.401 1.352 0.000) 7.523 11.513 ( 4.628 -2.996 0.000) 5.513 12.249 ( -11.284 3.633 0.000) 11.855 13.797 ( 0.166 0.248 0.000) 0.298 13.844 ( 1.061 -0.592 0.000) 1.215 ======================= Grid point 10 (7/48) ======================= q-point: ( 0.43 0.14 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -9.365 -2.645 0.000) 9.731 1.186 ( 9.413 0.328 0.000) 9.419 1.356 ( 0.963 2.773 0.000) 2.935 1.407 ( 0.721 -0.163 0.000) 0.739 1.421 ( 2.910 -0.219 0.000) 2.918 1.542 ( -4.064 8.797 0.000) 9.691 1.603 ( -2.801 2.474 0.000) 3.737 1.736 ( 9.900 6.255 0.000) 11.710 1.941 ( 2.568 -3.736 0.000) 4.534 2.111 ( -2.403 -1.082 0.000) 2.635 2.135 ( 2.208 -3.071 0.000) 3.783 2.175 ( -6.310 0.511 0.000) 6.331 2.276 ( -2.354 -0.301 0.000) 2.373 2.319 ( 0.331 -1.205 0.000) 1.250 2.406 ( 1.970 -2.782 0.000) 3.409 2.484 ( 0.715 -2.356 0.000) 2.462 2.565 ( 1.578 1.255 0.000) 2.016 2.621 ( -1.136 -0.347 0.000) 1.188 2.846 ( -8.356 0.110 0.000) 8.356 2.925 ( -3.282 0.539 0.000) 3.326 3.043 ( -2.980 -2.330 0.000) 3.783 3.073 ( -8.062 -3.090 0.000) 8.634 3.165 ( 2.452 5.647 0.000) 6.157 3.362 ( 4.237 0.460 0.000) 4.262 3.371 ( -1.603 -3.564 0.000) 3.908 3.443 ( -2.571 2.435 0.000) 3.541 3.546 ( -2.134 3.786 0.000) 4.346 3.599 ( -2.690 -2.914 0.000) 3.966 3.738 ( -3.279 0.867 0.000) 3.392 3.754 ( 9.325 1.047 0.000) 9.384 3.794 ( -1.558 0.015 0.000) 1.559 3.927 ( 1.461 -2.003 0.000) 2.479 4.040 ( -0.559 -1.629 0.000) 1.723 4.098 ( -2.613 -1.854 0.000) 3.204 4.169 ( 0.419 -0.544 0.000) 0.687 4.315 ( -2.011 -0.685 0.000) 2.124 4.345 ( 2.297 -1.578 0.000) 2.787 4.382 ( 2.712 4.869 0.000) 5.573 4.508 ( -0.995 -4.431 0.000) 4.541 4.656 ( -1.003 -0.207 0.000) 1.025 4.773 ( -1.409 1.341 0.000) 1.945 4.941 ( 0.723 2.314 0.000) 2.424 4.956 ( -4.592 1.841 0.000) 4.948 5.017 ( -1.044 0.404 0.000) 1.120 5.074 ( 3.051 1.630 0.000) 3.459 5.124 ( -2.045 -1.990 0.000) 2.853 5.201 ( -8.952 0.252 0.000) 8.956 5.297 ( 4.449 0.182 0.000) 4.452 5.320 ( 5.981 1.110 0.000) 6.083 5.420 ( 6.984 -0.445 0.000) 6.999 5.434 ( 3.982 -1.240 0.000) 4.171 5.548 ( -1.756 -4.533 0.000) 4.861 5.617 ( 0.499 -1.126 0.000) 1.231 5.772 ( -1.128 -0.268 0.000) 1.159 5.813 ( 2.660 2.061 0.000) 3.365 5.938 ( -0.585 0.577 0.000) 0.822 6.302 ( -1.225 -1.981 0.000) 2.329 6.445 ( -2.148 -1.587 0.000) 2.671 6.545 ( -0.234 -1.225 0.000) 1.247 6.571 ( -1.201 -0.617 0.000) 1.350 6.642 ( 0.468 -0.574 0.000) 0.741 6.918 ( 0.068 2.822 0.000) 2.823 6.990 ( 1.236 3.893 0.000) 4.085 7.152 ( 0.659 0.501 0.000) 0.828 7.300 ( 0.370 0.073 0.000) 0.378 7.386 ( 1.087 2.832 0.000) 3.033 7.585 ( 2.827 -4.395 0.000) 5.226 7.746 ( -0.133 5.175 0.000) 5.177 7.877 ( -0.530 -0.004 0.000) 0.530 7.964 ( 2.779 0.169 0.000) 2.784 8.050 ( 1.024 -2.228 0.000) 2.452 8.202 ( 0.139 0.873 0.000) 0.884 8.399 ( 0.550 2.746 0.000) 2.800 8.526 ( -0.630 -2.415 0.000) 2.496 8.736 ( -2.684 -8.616 0.000) 9.024 8.830 ( 1.471 -2.876 0.000) 3.230 9.001 ( -0.789 1.261 0.000) 1.488 9.061 ( -2.202 0.928 0.000) 2.390 9.733 ( 2.208 0.866 0.000) 2.372 9.829 ( 0.424 0.507 0.000) 0.661 9.956 ( -0.098 2.414 0.000) 2.416 10.144 ( 1.668 2.562 0.000) 3.057 10.195 ( 1.574 -0.725 0.000) 1.733 10.419 ( 6.005 -0.942 0.000) 6.079 10.757 ( 5.846 8.179 0.000) 10.054 10.909 ( -2.440 0.659 0.000) 2.528 11.596 ( -1.084 -3.961 0.000) 4.106 12.010 ( -12.236 -2.527 0.000) 12.495 13.796 ( -0.008 0.188 0.000) 0.189 13.864 ( 0.755 0.035 0.000) 0.756 ======================= Grid point 11 (8/48) ======================= q-point: (-0.43 0.14 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -6.580 2.738 0.000) 7.127 1.192 ( -5.507 7.412 0.000) 9.234 1.246 ( -10.595 8.949 0.000) 13.868 1.365 ( 2.121 0.980 0.000) 2.337 1.419 ( 0.271 -0.591 0.000) 0.650 1.495 ( 3.509 0.895 0.000) 3.621 1.544 ( -0.147 3.134 0.000) 3.138 1.820 ( 4.486 5.824 0.000) 7.351 1.985 ( -2.089 2.455 0.000) 3.224 2.013 ( -9.371 1.623 0.000) 9.511 2.096 ( -6.237 -1.089 0.000) 6.331 2.125 ( -6.580 -2.496 0.000) 7.037 2.245 ( -2.156 2.804 0.000) 3.536 2.299 ( 3.933 -2.349 0.000) 4.582 2.456 ( -1.814 -2.266 0.000) 2.902 2.504 ( 1.677 -0.383 0.000) 1.720 2.573 ( 0.176 -0.436 0.000) 0.470 2.635 ( 1.254 -2.579 0.000) 2.868 2.722 ( -2.473 -1.269 0.000) 2.779 2.873 ( -1.282 -1.349 0.000) 1.862 2.963 ( -6.558 -3.056 0.000) 7.235 3.002 ( -4.896 -2.459 0.000) 5.479 3.159 ( 1.157 3.139 0.000) 3.346 3.292 ( -4.778 3.296 0.000) 5.805 3.342 ( -1.805 2.821 0.000) 3.349 3.452 ( -4.102 -3.079 0.000) 5.129 3.475 ( 3.189 -0.652 0.000) 3.255 3.609 ( -1.262 0.399 0.000) 1.323 3.701 ( -8.502 -0.683 0.000) 8.529 3.726 ( 2.115 -2.880 0.000) 3.573 3.892 ( -1.964 0.634 0.000) 2.063 3.979 ( 6.405 -2.632 0.000) 6.925 4.024 ( 1.042 -1.578 0.000) 1.891 4.117 ( -1.472 -0.373 0.000) 1.519 4.199 ( 1.555 -1.379 0.000) 2.078 4.261 ( 0.570 -1.940 0.000) 2.023 4.390 ( 2.468 3.258 0.000) 4.088 4.477 ( 4.965 0.136 0.000) 4.967 4.536 ( 1.659 -1.509 0.000) 2.243 4.652 ( 1.125 0.932 0.000) 1.461 4.770 ( -0.603 1.079 0.000) 1.236 4.806 ( -5.171 0.521 0.000) 5.197 4.894 ( -2.653 -1.794 0.000) 3.202 4.962 ( -5.394 -2.001 0.000) 5.753 5.045 ( -3.174 -1.746 0.000) 3.622 5.127 ( 1.241 2.220 0.000) 2.544 5.176 ( 2.198 0.054 0.000) 2.198 5.319 ( 1.347 4.390 0.000) 4.592 5.391 ( 2.853 -0.182 0.000) 2.859 5.519 ( 1.774 -1.974 0.000) 2.654 5.587 ( 4.871 -5.405 0.000) 7.277 5.624 ( 4.312 0.321 0.000) 4.324 5.706 ( 8.009 -2.937 0.000) 8.531 5.782 ( 1.157 -0.774 0.000) 1.392 5.885 ( 7.845 -0.087 0.000) 7.845 5.948 ( 1.360 -1.371 0.000) 1.931 6.311 ( -0.607 -2.564 0.000) 2.634 6.429 ( -2.317 -2.504 0.000) 3.411 6.507 ( -5.002 -2.228 0.000) 5.476 6.594 ( 3.325 1.100 0.000) 3.502 6.652 ( -0.080 0.033 0.000) 0.087 6.888 ( 0.499 1.779 0.000) 1.847 6.959 ( -0.211 3.207 0.000) 3.214 7.154 ( 0.471 0.945 0.000) 1.056 7.277 ( -1.348 2.183 0.000) 2.566 7.344 ( -1.473 3.472 0.000) 3.772 7.660 ( -0.141 2.528 0.000) 2.532 7.723 ( 3.579 0.321 0.000) 3.594 7.898 ( 1.634 -1.430 0.000) 2.171 7.961 ( 0.748 2.429 0.000) 2.542 8.117 ( 1.974 -0.906 0.000) 2.172 8.252 ( 5.524 -1.245 0.000) 5.663 8.394 ( 1.526 1.416 0.000) 2.082 8.517 ( -2.952 -1.504 0.000) 3.313 8.738 ( -6.120 -5.488 0.000) 8.220 8.879 ( 1.147 -1.671 0.000) 2.026 8.984 ( -0.066 -0.207 0.000) 0.218 9.021 ( 0.628 2.554 0.000) 2.630 9.761 ( 2.516 2.164 0.000) 3.318 9.823 ( -0.506 0.704 0.000) 0.867 9.913 ( -1.470 2.545 0.000) 2.939 10.124 ( 0.891 3.442 0.000) 3.556 10.218 ( 1.485 1.181 0.000) 1.897 10.422 ( -0.924 7.351 0.000) 7.409 10.734 ( 1.741 10.474 0.000) 10.618 10.944 ( 1.693 -7.377 0.000) 7.568 11.499 ( -8.721 3.092 0.000) 9.253 11.955 ( -5.091 -14.513 0.000) 15.380 13.794 ( 0.064 0.205 0.000) 0.215 13.869 ( 0.308 0.834 0.000) 0.889 ======================= Grid point 12 (9/48) ======================= q-point: (-0.29 0.14 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -3.709 12.352 0.000) 12.897 0.845 ( -10.680 18.757 0.000) 21.584 1.051 ( -8.409 -2.168 0.000) 8.684 1.373 ( -0.370 4.515 0.000) 4.530 1.406 ( -6.556 9.916 0.000) 11.887 1.439 ( -7.925 11.120 0.000) 13.655 1.523 ( 1.561 4.560 0.000) 4.820 1.611 ( 1.659 0.134 0.000) 1.664 1.883 ( -3.334 1.560 0.000) 3.681 1.905 ( -1.622 2.265 0.000) 2.785 2.042 ( -5.418 -1.632 0.000) 5.659 2.101 ( -0.993 -7.024 0.000) 7.094 2.203 ( -1.488 -0.901 0.000) 1.739 2.263 ( -5.934 0.676 0.000) 5.972 2.441 ( -1.450 -3.595 0.000) 3.876 2.540 ( -5.383 -2.690 0.000) 6.017 2.632 ( 6.870 -3.885 0.000) 7.893 2.738 ( 5.861 -1.520 0.000) 6.055 2.797 ( 7.679 -0.604 0.000) 7.703 2.887 ( -2.668 -2.130 0.000) 3.414 2.905 ( -2.003 -1.422 0.000) 2.456 2.968 ( 0.608 -0.746 0.000) 0.962 3.132 ( 0.517 3.719 0.000) 3.754 3.168 ( -3.428 4.236 0.000) 5.449 3.296 ( -1.391 0.893 0.000) 1.653 3.355 ( -8.952 -0.521 0.000) 8.967 3.520 ( -1.959 -3.108 0.000) 3.674 3.603 ( -0.756 -3.653 0.000) 3.731 3.651 ( 2.108 -5.826 0.000) 6.196 3.777 ( -0.698 -1.799 0.000) 1.930 3.861 ( -0.292 1.266 0.000) 1.299 3.959 ( -3.273 2.445 0.000) 4.085 4.082 ( 3.187 -2.468 0.000) 4.030 4.138 ( -0.296 2.624 0.000) 2.641 4.243 ( 1.379 0.878 0.000) 1.635 4.336 ( 2.366 -4.558 0.000) 5.135 4.400 ( 3.377 3.072 0.000) 4.565 4.492 ( 0.087 0.995 0.000) 0.999 4.608 ( 2.730 3.315 0.000) 4.294 4.632 ( -1.719 -0.358 0.000) 1.756 4.685 ( -0.402 0.125 0.000) 0.421 4.824 ( -1.937 -3.819 0.000) 4.282 4.905 ( 2.092 -2.263 0.000) 3.082 4.944 ( 0.168 -3.797 0.000) 3.801 5.062 ( -0.813 -5.498 0.000) 5.558 5.113 ( 0.132 3.452 0.000) 3.455 5.186 ( 0.665 1.490 0.000) 1.632 5.290 ( 0.661 1.942 0.000) 2.052 5.413 ( -0.846 0.182 0.000) 0.866 5.584 ( 3.066 -1.473 0.000) 3.401 5.640 ( -0.260 -1.848 0.000) 1.866 5.727 ( 4.152 0.779 0.000) 4.224 5.808 ( 0.694 -3.728 0.000) 3.792 5.887 ( 7.013 -3.281 0.000) 7.742 6.009 ( 1.381 -3.980 0.000) 4.212 6.070 ( 7.837 -2.676 0.000) 8.281 6.325 ( -2.626 -3.369 0.000) 4.272 6.409 ( -1.657 -0.921 0.000) 1.896 6.451 ( -2.506 -1.848 0.000) 3.114 6.631 ( 0.750 2.793 0.000) 2.892 6.663 ( 3.352 -0.992 0.000) 3.496 6.897 ( 0.276 0.922 0.000) 0.962 6.937 ( 2.004 0.957 0.000) 2.221 7.139 ( 0.525 3.559 0.000) 3.598 7.208 ( -2.962 2.757 0.000) 4.047 7.274 ( -0.190 4.879 0.000) 4.882 7.578 ( -3.366 4.207 0.000) 5.388 7.764 ( 0.611 1.702 0.000) 1.808 7.919 ( 1.265 3.013 0.000) 3.267 8.001 ( 3.236 -2.272 0.000) 3.954 8.149 ( 0.377 -1.934 0.000) 1.970 8.379 ( 3.580 -2.269 0.000) 4.239 8.428 ( 5.407 2.407 0.000) 5.918 8.468 ( -3.679 -2.960 0.000) 4.722 8.644 ( -8.467 -2.780 0.000) 8.911 8.909 ( 0.201 -1.668 0.000) 1.680 8.999 ( 0.338 -0.234 0.000) 0.411 9.037 ( 6.482 5.718 0.000) 8.643 9.768 ( 0.934 2.399 0.000) 2.574 9.797 ( -0.989 0.946 0.000) 1.369 9.856 ( -0.848 3.563 0.000) 3.663 10.128 ( 4.418 3.763 0.000) 5.804 10.242 ( 4.890 4.153 0.000) 6.415 10.303 ( -2.878 5.200 0.000) 5.943 10.593 ( -4.228 7.569 0.000) 8.670 11.015 ( -5.725 -4.390 0.000) 7.214 11.349 ( -2.470 -0.588 0.000) 2.539 12.041 ( -5.190 -13.861 0.000) 14.801 13.792 ( 0.027 0.458 0.000) 0.459 13.862 ( 0.452 1.110 0.000) 1.199 ======================= Grid point 13 (10/48) ======================= q-point: (-0.14 0.14 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 0.000 18.418 0.000) 18.418 0.490 ( 0.000 21.399 0.000) 21.399 0.876 ( 0.000 37.469 0.000) 37.469 1.024 ( -0.000 -6.558 0.000) 6.558 1.293 ( 0.000 7.200 0.000) 7.200 1.402 ( 0.000 3.967 0.000) 3.967 1.505 ( 0.000 0.148 0.000) 0.148 1.728 ( -0.000 -6.326 0.000) 6.326 1.818 ( -0.000 -0.130 0.000) 0.130 1.892 ( 0.000 2.065 0.000) 2.065 1.951 ( 0.000 1.544 0.000) 1.544 2.170 ( -0.000 -6.318 0.000) 6.318 2.199 ( -0.000 -0.617 0.000) 0.617 2.220 ( -0.000 -1.742 0.000) 1.742 2.469 ( -0.000 -2.578 0.000) 2.578 2.505 ( -0.000 -2.060 0.000) 2.060 2.749 ( -0.000 -3.445 0.000) 3.445 2.839 ( 0.000 0.515 0.000) 0.515 2.845 ( -0.000 -3.066 0.000) 3.066 2.871 ( -0.000 -2.482 0.000) 2.482 2.927 ( 0.000 3.730 0.000) 3.730 2.974 ( 0.000 1.035 0.000) 1.035 3.096 ( 0.000 1.956 0.000) 1.956 3.113 ( 0.000 1.978 0.000) 1.978 3.180 ( 0.000 4.573 0.000) 4.573 3.361 ( -0.000 -9.175 0.000) 9.175 3.537 ( -0.000 -5.023 0.000) 5.023 3.658 ( -0.000 -3.357 0.000) 3.357 3.757 ( -0.000 -6.900 0.000) 6.900 3.765 ( -0.000 -0.315 0.000) 0.315 3.844 ( 0.000 3.618 0.000) 3.618 3.886 ( 0.000 6.869 0.000) 6.869 4.089 ( 0.000 0.153 0.000) 0.153 4.141 ( -0.000 -0.565 0.000) 0.565 4.220 ( 0.000 1.794 0.000) 1.794 4.380 ( 0.000 2.743 0.000) 2.743 4.451 ( -0.000 -2.290 0.000) 2.290 4.457 ( 0.000 1.447 0.000) 1.447 4.591 ( 0.000 2.023 0.000) 2.023 4.638 ( -0.000 -2.627 0.000) 2.627 4.746 ( -0.000 -1.217 0.000) 1.217 4.810 ( -0.000 -4.527 0.000) 4.527 4.976 ( -0.000 -1.296 0.000) 1.296 4.997 ( -0.000 -5.288 0.000) 5.288 5.065 ( 0.000 3.834 0.000) 3.834 5.113 ( -0.000 -3.923 0.000) 3.923 5.177 ( 0.000 0.705 0.000) 0.705 5.304 ( -0.000 -0.921 0.000) 0.921 5.367 ( 0.000 3.773 0.000) 3.773 5.634 ( 0.000 1.185 0.000) 1.185 5.655 ( -0.000 -4.015 0.000) 4.015 5.730 ( 0.000 3.386 0.000) 3.386 5.872 ( -0.000 -5.319 0.000) 5.319 6.032 ( -0.000 -5.160 0.000) 5.160 6.065 ( -0.000 -4.441 0.000) 4.441 6.169 ( -0.000 -3.333 0.000) 3.333 6.289 ( -0.000 -0.662 0.000) 0.662 6.412 ( -0.000 -0.307 0.000) 0.307 6.457 ( -0.000 -1.964 0.000) 1.964 6.608 ( 0.000 2.076 0.000) 2.076 6.739 ( -0.000 -3.187 0.000) 3.187 6.873 ( 0.000 2.039 0.000) 2.039 6.955 ( 0.000 3.676 0.000) 3.676 7.104 ( 0.000 2.073 0.000) 2.073 7.148 ( 0.000 1.664 0.000) 1.664 7.270 ( 0.000 1.567 0.000) 1.567 7.453 ( 0.000 5.571 0.000) 5.571 7.733 ( 0.000 3.008 0.000) 3.008 7.882 ( 0.000 4.363 0.000) 4.363 8.064 ( -0.000 -1.684 0.000) 1.684 8.177 ( -0.000 -2.196 0.000) 2.196 8.408 ( 0.000 0.279 0.000) 0.279 8.469 ( -0.000 -5.154 0.000) 5.154 8.523 ( 0.000 1.524 0.000) 1.524 8.552 ( -0.000 -3.470 0.000) 3.470 8.921 ( 0.000 0.147 0.000) 0.147 8.985 ( 0.000 2.482 0.000) 2.482 9.089 ( 0.000 1.064 0.000) 1.064 9.751 ( 0.000 1.334 0.000) 1.334 9.775 ( 0.000 1.712 0.000) 1.712 9.805 ( 0.000 3.601 0.000) 3.601 10.181 ( 0.000 1.141 0.000) 1.141 10.224 ( 0.000 2.456 0.000) 2.456 10.280 ( 0.000 6.183 0.000) 6.183 10.501 ( -0.000 -1.004 0.000) 1.004 10.888 ( 0.000 3.914 0.000) 3.914 11.392 ( -0.000 -5.150 0.000) 5.150 12.058 ( -0.000 -5.717 0.000) 5.717 13.785 ( 0.000 0.689 0.000) 0.689 13.863 ( 0.000 0.386 0.000) 0.386 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.29 0.29 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -8.277 -0.000 0.000) 8.277 1.189 ( 11.036 0.000 0.000) 11.036 1.371 ( -0.466 -0.000 0.000) 0.466 1.407 ( -1.434 -0.000 0.000) 1.434 1.453 ( 5.926 0.000 0.000) 5.926 1.598 ( -1.490 -0.000 0.000) 1.490 1.759 ( 7.426 0.000 0.000) 7.426 1.785 ( 3.590 0.000 0.000) 3.590 1.867 ( 4.449 0.000 0.000) 4.449 2.090 ( 2.084 0.000 0.000) 2.084 2.098 ( -3.927 -0.000 0.000) 3.927 2.176 ( -11.437 -0.000 0.000) 11.437 2.261 ( 5.251 0.000 0.000) 5.251 2.330 ( -0.633 -0.000 0.000) 0.633 2.385 ( -0.288 -0.000 0.000) 0.288 2.399 ( 1.173 0.000 0.000) 1.173 2.581 ( 2.326 0.000 0.000) 2.326 2.613 ( -1.765 -0.000 0.000) 1.765 2.864 ( -12.124 -0.000 0.000) 12.124 2.925 ( -1.527 -0.000 0.000) 1.527 3.010 ( -5.693 -0.000 0.000) 5.693 3.026 ( -4.840 -0.000 0.000) 4.840 3.312 ( -3.649 -0.000 0.000) 3.649 3.325 ( 8.819 0.000 0.000) 8.819 3.344 ( 1.106 0.000 0.000) 1.106 3.437 ( -2.270 -0.000 0.000) 2.270 3.527 ( -0.637 -0.000 0.000) 0.637 3.625 ( -2.539 -0.000 0.000) 2.539 3.736 ( -5.009 -0.000 0.000) 5.009 3.787 ( 9.430 0.000 0.000) 9.430 3.829 ( -6.479 -0.000 0.000) 6.479 3.884 ( 1.051 0.000 0.000) 1.051 4.025 ( 0.700 0.000 0.000) 0.700 4.057 ( 2.588 0.000 0.000) 2.588 4.164 ( -7.588 -0.000 0.000) 7.588 4.257 ( 6.177 0.000 0.000) 6.177 4.361 ( -3.232 -0.000 0.000) 3.232 4.446 ( 2.033 0.000 0.000) 2.033 4.472 ( -0.038 -0.000 0.000) 0.038 4.629 ( -2.277 -0.000 0.000) 2.277 4.801 ( -2.177 -0.000 0.000) 2.177 4.951 ( -0.684 -0.000 0.000) 0.684 4.981 ( -3.288 -0.000 0.000) 3.288 5.050 ( 4.826 0.000 0.000) 4.826 5.072 ( -10.582 -0.000 0.000) 10.582 5.114 ( 7.796 0.000 0.000) 7.796 5.215 ( -9.093 -0.000 0.000) 9.093 5.275 ( 5.169 0.000 0.000) 5.169 5.354 ( 4.262 0.000 0.000) 4.262 5.392 ( 8.046 0.000 0.000) 8.046 5.432 ( 4.041 0.000 0.000) 4.041 5.478 ( -3.885 -0.000 0.000) 3.885 5.614 ( 2.071 0.000 0.000) 2.071 5.771 ( -3.436 -0.000 0.000) 3.436 5.839 ( 2.287 0.000 0.000) 2.287 5.941 ( -1.319 -0.000 0.000) 1.319 6.278 ( -0.907 -0.000 0.000) 0.907 6.436 ( -2.773 -0.000 0.000) 2.773 6.497 ( -1.933 -0.000 0.000) 1.933 6.573 ( 0.213 0.000 0.000) 0.213 6.644 ( 0.331 0.000 0.000) 0.331 6.941 ( 0.656 0.000 0.000) 0.656 7.061 ( 0.679 0.000 0.000) 0.679 7.157 ( 0.916 0.000 0.000) 0.916 7.301 ( 2.013 0.000 0.000) 2.013 7.430 ( 0.849 0.000 0.000) 0.849 7.527 ( 3.179 0.000 0.000) 3.179 7.802 ( -0.569 -0.000 0.000) 0.569 7.903 ( 0.327 0.000 0.000) 0.327 7.954 ( 5.119 0.000 0.000) 5.119 8.007 ( -0.402 -0.000 0.000) 0.402 8.225 ( -1.690 -0.000 0.000) 1.690 8.459 ( -1.767 -0.000 0.000) 1.767 8.471 ( 0.000 0.000 0.000) 0.000 8.601 ( 0.081 0.000 0.000) 0.081 8.796 ( 3.670 0.000 0.000) 3.670 9.018 ( -1.359 -0.000 0.000) 1.359 9.071 ( -2.309 -0.000 0.000) 2.309 9.746 ( 3.142 0.000 0.000) 3.142 9.833 ( 0.125 0.000 0.000) 0.125 10.014 ( -0.190 -0.000 0.000) 0.190 10.083 ( -0.651 -0.000 0.000) 0.651 10.316 ( 4.273 0.000 0.000) 4.273 10.330 ( 10.674 0.000 0.000) 10.674 10.883 ( -8.639 -0.000 0.000) 8.639 10.930 ( 13.612 0.000 0.000) 13.612 11.520 ( -1.142 -0.000 0.000) 1.142 11.988 ( -18.403 -0.000 0.000) 18.403 13.799 ( -0.089 -0.000 0.000) 0.089 13.864 ( 1.247 0.000 0.000) 1.247 ======================= Grid point 17 (12/48) ======================= q-point: (-0.57 0.29 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -1.768 -0.390 0.000) 1.811 1.278 ( -1.228 2.578 0.000) 2.856 1.346 ( -3.306 0.040 0.000) 3.306 1.385 ( 0.208 -2.310 0.000) 2.320 1.456 ( -0.958 4.915 0.000) 5.008 1.615 ( 1.814 1.331 0.000) 2.250 1.670 ( -0.128 12.602 0.000) 12.602 1.885 ( -1.339 -3.928 0.000) 4.150 1.941 ( -6.632 -3.112 0.000) 7.326 2.011 ( -1.935 -0.902 0.000) 2.135 2.068 ( 0.931 3.315 0.000) 3.443 2.128 ( -2.113 0.044 0.000) 2.113 2.235 ( -0.367 -2.295 0.000) 2.324 2.315 ( -1.102 2.021 0.000) 2.302 2.425 ( 0.678 -1.306 0.000) 1.471 2.435 ( -0.414 -4.585 0.000) 4.604 2.571 ( -6.154 -1.213 0.000) 6.273 2.619 ( -0.179 2.952 0.000) 2.957 2.692 ( 2.169 -2.159 0.000) 3.061 2.851 ( -4.921 -0.448 0.000) 4.941 2.922 ( -4.787 -0.587 0.000) 4.823 2.961 ( -3.172 -1.002 0.000) 3.326 3.241 ( -2.850 -1.047 0.000) 3.036 3.302 ( 1.785 6.398 0.000) 6.643 3.418 ( -2.717 0.526 0.000) 2.767 3.433 ( -1.124 0.066 0.000) 1.126 3.525 ( 0.315 0.019 0.000) 0.316 3.588 ( 0.601 -0.437 0.000) 0.743 3.651 ( -4.856 -0.822 0.000) 4.925 3.704 ( -5.354 1.375 0.000) 5.528 3.863 ( -4.776 -3.460 0.000) 5.898 3.940 ( -2.216 0.260 0.000) 2.231 3.989 ( 6.683 -1.383 0.000) 6.825 4.097 ( -2.741 -2.010 0.000) 3.399 4.120 ( 3.685 -1.158 0.000) 3.863 4.338 ( 2.327 1.962 0.000) 3.043 4.363 ( 2.205 -0.481 0.000) 2.257 4.458 ( -1.699 -2.057 0.000) 2.667 4.533 ( 8.315 1.626 0.000) 8.473 4.614 ( -0.880 -4.700 0.000) 4.781 4.772 ( -0.428 1.095 0.000) 1.176 4.851 ( -7.510 2.965 0.000) 8.074 4.889 ( -3.918 0.627 0.000) 3.968 4.924 ( -5.891 -2.463 0.000) 6.385 5.053 ( -7.106 1.791 0.000) 7.328 5.143 ( 3.353 -0.826 0.000) 3.453 5.224 ( 5.329 3.432 0.000) 6.339 5.378 ( 1.443 -0.587 0.000) 1.557 5.412 ( -1.832 -2.202 0.000) 2.865 5.424 ( 4.581 0.976 0.000) 4.684 5.530 ( 3.704 -1.100 0.000) 3.864 5.579 ( 7.276 -2.055 0.000) 7.560 5.702 ( 7.821 0.895 0.000) 7.872 5.753 ( 2.066 -1.950 0.000) 2.841 5.888 ( 3.487 1.075 0.000) 3.649 5.929 ( 0.493 -0.790 0.000) 0.931 6.276 ( -0.012 -0.761 0.000) 0.761 6.388 ( -2.615 -0.662 0.000) 2.697 6.451 ( -4.035 -2.105 0.000) 4.551 6.593 ( 1.362 -0.443 0.000) 1.432 6.655 ( 1.104 0.089 0.000) 1.108 6.932 ( -1.060 1.172 0.000) 1.580 7.037 ( -0.890 2.822 0.000) 2.959 7.166 ( 0.446 0.238 0.000) 0.505 7.320 ( 0.722 1.153 0.000) 1.360 7.399 ( -2.134 1.401 0.000) 2.553 7.633 ( 5.907 -1.555 0.000) 6.109 7.805 ( 1.915 2.321 0.000) 3.009 7.897 ( 0.838 2.413 0.000) 2.554 7.972 ( -0.573 -1.899 0.000) 1.984 8.126 ( 6.929 1.223 0.000) 7.036 8.211 ( 1.623 -1.711 0.000) 2.358 8.422 ( -0.776 0.714 0.000) 1.055 8.463 ( -3.068 -2.566 0.000) 4.000 8.625 ( -0.612 -2.692 0.000) 2.760 8.848 ( 0.520 -0.873 0.000) 1.016 8.985 ( -1.608 0.209 0.000) 1.621 9.069 ( 4.158 1.194 0.000) 4.326 9.805 ( 3.510 1.417 0.000) 3.785 9.831 ( -0.205 0.071 0.000) 0.217 9.975 ( -1.230 2.400 0.000) 2.697 10.092 ( -0.726 -2.597 0.000) 2.697 10.344 ( 4.619 6.973 0.000) 8.364 10.506 ( 3.096 -1.643 0.000) 3.505 10.736 ( -6.429 -3.506 0.000) 7.323 11.086 ( 6.900 12.644 0.000) 14.404 11.519 ( -1.915 -2.860 0.000) 3.441 11.666 ( -16.484 -8.486 0.000) 18.541 13.797 ( 0.045 0.074 0.000) 0.086 13.881 ( 0.727 0.282 0.000) 0.780 ======================= Grid point 18 (13/48) ======================= q-point: (-0.43 0.29 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 3.510 4.192 0.000) 5.467 1.114 ( -8.422 7.990 0.000) 11.609 1.243 ( -7.819 15.600 0.000) 17.450 1.313 ( -2.763 -4.406 0.000) 5.201 1.442 ( 2.098 -2.163 0.000) 3.013 1.552 ( 0.932 1.892 0.000) 2.109 1.632 ( 0.123 5.555 0.000) 5.557 1.837 ( -9.561 -6.198 0.000) 11.395 1.921 ( 0.614 -3.993 0.000) 4.040 1.940 ( -4.283 11.487 0.000) 12.259 2.009 ( 0.384 4.734 0.000) 4.750 2.039 ( -0.538 1.350 0.000) 1.453 2.205 ( -4.836 1.323 0.000) 5.014 2.283 ( -6.595 0.763 0.000) 6.639 2.371 ( -1.774 -2.060 0.000) 2.719 2.457 ( -4.550 -4.994 0.000) 6.756 2.514 ( 0.933 -5.428 0.000) 5.507 2.714 ( 5.793 0.502 0.000) 5.815 2.809 ( 8.225 0.156 0.000) 8.226 2.840 ( 2.543 -2.782 0.000) 3.769 2.860 ( -2.564 -0.600 0.000) 2.633 2.953 ( 2.410 -0.328 0.000) 2.432 3.226 ( 0.697 2.769 0.000) 2.856 3.256 ( -3.164 4.177 0.000) 5.240 3.303 ( -7.253 -0.928 0.000) 7.312 3.376 ( -1.287 1.856 0.000) 2.259 3.493 ( -6.465 0.477 0.000) 6.483 3.531 ( -2.328 1.268 0.000) 2.651 3.612 ( 1.647 0.190 0.000) 1.658 3.688 ( -1.194 -5.976 0.000) 6.094 3.842 ( 0.043 -2.211 0.000) 2.211 3.947 ( -4.002 -2.376 0.000) 4.655 4.008 ( 0.208 -1.924 0.000) 1.936 4.145 ( 2.238 -3.339 0.000) 4.019 4.215 ( 3.334 -4.144 0.000) 5.318 4.331 ( 1.536 5.220 0.000) 5.441 4.446 ( 2.825 -0.325 0.000) 2.843 4.466 ( 1.358 -3.115 0.000) 3.398 4.584 ( -0.643 -0.728 0.000) 0.971 4.690 ( -6.418 1.467 0.000) 6.583 4.707 ( 3.668 1.334 0.000) 3.903 4.802 ( 2.721 -5.774 0.000) 6.383 4.819 ( -2.895 1.750 0.000) 3.383 4.888 ( -0.024 -0.768 0.000) 0.769 4.942 ( -4.711 -2.859 0.000) 5.511 5.184 ( 1.856 2.055 0.000) 2.769 5.251 ( 2.262 3.606 0.000) 4.257 5.351 ( -1.660 3.220 0.000) 3.623 5.404 ( 0.047 -1.634 0.000) 1.635 5.494 ( -0.168 -4.156 0.000) 4.159 5.589 ( 1.462 -2.186 0.000) 2.629 5.699 ( 3.368 -2.810 0.000) 4.387 5.808 ( 4.026 1.519 0.000) 4.303 5.852 ( 5.452 -0.466 0.000) 5.472 5.926 ( 0.772 -1.784 0.000) 1.944 6.011 ( 4.666 -2.422 0.000) 5.257 6.284 ( -0.368 -0.685 0.000) 0.778 6.363 ( -1.878 -2.255 0.000) 2.935 6.417 ( -1.097 -1.345 0.000) 1.736 6.624 ( 0.705 -1.907 0.000) 2.033 6.675 ( 0.913 0.874 0.000) 1.264 6.905 ( 0.174 -0.009 0.000) 0.175 6.986 ( -1.083 2.891 0.000) 3.088 7.173 ( 0.848 0.567 0.000) 1.020 7.297 ( -0.680 3.725 0.000) 3.786 7.342 ( -1.691 1.678 0.000) 2.382 7.709 ( 1.581 4.555 0.000) 4.821 7.799 ( 2.363 2.753 0.000) 3.628 7.926 ( 2.498 -1.647 0.000) 2.992 7.989 ( 0.866 -0.481 0.000) 0.991 8.146 ( 0.835 2.182 0.000) 2.336 8.322 ( 3.495 -2.340 0.000) 4.206 8.399 ( -4.812 -3.131 0.000) 5.741 8.445 ( -0.108 -1.999 0.000) 2.002 8.617 ( -0.383 1.665 0.000) 1.708 8.856 ( -0.632 -2.528 0.000) 2.606 8.975 ( 0.189 -1.130 0.000) 1.145 9.168 ( 8.255 4.753 0.000) 9.525 9.816 ( -0.702 0.792 0.000) 1.058 9.819 ( -0.170 1.762 0.000) 1.770 9.945 ( 1.620 4.209 0.000) 4.510 10.123 ( 1.937 -1.968 0.000) 2.761 10.363 ( 6.533 5.858 0.000) 8.775 10.394 ( -8.862 3.121 0.000) 9.395 10.813 ( 0.876 -10.682 0.000) 10.718 10.873 ( -9.575 14.114 0.000) 17.056 11.387 ( -5.974 2.712 0.000) 6.561 11.742 ( 1.241 -13.332 0.000) 13.390 13.798 ( 0.135 0.124 0.000) 0.183 13.884 ( 0.273 0.752 0.000) 0.800 ======================= Grid point 19 (14/48) ======================= q-point: (-0.29 0.29 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 0.000 16.287 0.000) 16.287 0.905 ( 0.000 5.425 0.000) 5.425 0.969 ( 0.000 12.148 0.000) 12.148 1.352 ( -0.000 -5.725 0.000) 5.725 1.451 ( 0.000 5.070 0.000) 5.070 1.567 ( 0.000 6.567 0.000) 6.567 1.575 ( 0.000 3.652 0.000) 3.652 1.659 ( 0.000 17.266 0.000) 17.266 1.789 ( -0.000 -3.373 0.000) 3.373 1.961 ( 0.000 4.468 0.000) 4.468 2.008 ( -0.000 -6.909 0.000) 6.909 2.011 ( 0.000 3.578 0.000) 3.578 2.166 ( -0.000 -3.126 0.000) 3.126 2.195 ( 0.000 0.723 0.000) 0.723 2.389 ( -0.000 -4.306 0.000) 4.306 2.448 ( -0.000 -2.312 0.000) 2.312 2.616 ( -0.000 -8.096 0.000) 8.096 2.763 ( -0.000 -3.395 0.000) 3.395 2.839 ( -0.000 -0.698 0.000) 0.698 2.860 ( 0.000 1.562 0.000) 1.562 2.978 ( 0.000 1.751 0.000) 1.751 3.010 ( 0.000 1.301 0.000) 1.301 3.150 ( -0.000 -1.143 0.000) 1.143 3.187 ( -0.000 -0.369 0.000) 0.369 3.207 ( 0.000 4.681 0.000) 4.681 3.310 ( 0.000 4.691 0.000) 4.691 3.474 ( -0.000 -1.464 0.000) 1.464 3.517 ( -0.000 -6.405 0.000) 6.405 3.655 ( -0.000 -1.280 0.000) 1.280 3.725 ( -0.000 -3.414 0.000) 3.414 3.872 ( -0.000 -3.661 0.000) 3.661 3.896 ( 0.000 0.370 0.000) 0.370 4.084 ( -0.000 -4.401 0.000) 4.401 4.185 ( 0.000 0.006 0.000) 0.006 4.266 ( 0.000 5.584 0.000) 5.584 4.304 ( -0.000 -5.209 0.000) 5.209 4.483 ( 0.000 1.019 0.000) 1.019 4.504 ( 0.000 0.992 0.000) 0.992 4.589 ( -0.000 -1.971 0.000) 1.971 4.598 ( -0.000 -0.022 0.000) 0.022 4.748 ( 0.000 2.600 0.000) 2.600 4.748 ( -0.000 -0.966 0.000) 0.966 4.904 ( -0.000 -2.489 0.000) 2.489 4.915 ( -0.000 -3.714 0.000) 3.714 4.965 ( -0.000 -8.564 0.000) 8.564 5.163 ( 0.000 4.086 0.000) 4.086 5.232 ( 0.000 3.968 0.000) 3.968 5.306 ( 0.000 1.165 0.000) 1.165 5.415 ( 0.000 0.412 0.000) 0.412 5.541 ( -0.000 -5.682 0.000) 5.682 5.629 ( -0.000 -2.048 0.000) 2.048 5.761 ( -0.000 -2.568 0.000) 2.568 5.818 ( 0.000 2.537 0.000) 2.537 5.940 ( -0.000 -1.539 0.000) 1.539 5.953 ( -0.000 -4.922 0.000) 4.922 6.085 ( -0.000 -3.800 0.000) 3.800 6.277 ( -0.000 -0.179 0.000) 0.179 6.376 ( -0.000 -2.690 0.000) 2.690 6.429 ( -0.000 -0.710 0.000) 0.710 6.658 ( 0.000 2.052 0.000) 2.052 6.667 ( -0.000 -3.395 0.000) 3.395 6.932 ( 0.000 3.341 0.000) 3.341 6.945 ( -0.000 -2.662 0.000) 2.662 7.177 ( 0.000 0.902 0.000) 0.902 7.223 ( 0.000 6.148 0.000) 6.148 7.310 ( 0.000 1.806 0.000) 1.806 7.626 ( 0.000 8.852 0.000) 8.852 7.799 ( 0.000 2.636 0.000) 2.636 7.968 ( 0.000 0.965 0.000) 0.965 8.013 ( -0.000 -1.655 0.000) 1.655 8.140 ( 0.000 0.065 0.000) 0.065 8.354 ( -0.000 -4.444 0.000) 4.444 8.410 ( -0.000 -0.690 0.000) 0.690 8.455 ( -0.000 -4.708 0.000) 4.708 8.588 ( 0.000 4.193 0.000) 4.193 8.885 ( -0.000 -2.742 0.000) 2.742 8.997 ( -0.000 -1.255 0.000) 1.255 9.191 ( 0.000 6.632 0.000) 6.632 9.786 ( 0.000 1.486 0.000) 1.486 9.806 ( 0.000 1.002 0.000) 1.002 9.905 ( 0.000 5.388 0.000) 5.388 10.217 ( -0.000 -2.559 0.000) 2.559 10.221 ( 0.000 2.068 0.000) 2.068 10.434 ( 0.000 6.815 0.000) 6.815 10.594 ( 0.000 7.631 0.000) 7.631 10.900 ( -0.000 -4.029 0.000) 4.029 11.310 ( 0.000 0.038 0.000) 0.038 11.881 ( -0.000 -9.797 0.000) 9.797 13.797 ( 0.000 0.333 0.000) 0.333 13.877 ( 0.000 0.828 0.000) 0.828 ======================= Grid point 24 (15/48) ======================= q-point: ( 0.43 -0.57 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 5.391 0.000 0.000) 5.391 1.234 ( -3.927 -0.000 0.000) 3.927 1.318 ( -3.465 -0.000 0.000) 3.465 1.319 ( -1.338 -0.000 0.000) 1.338 1.503 ( 0.456 0.000 0.000) 0.456 1.577 ( -7.718 -0.000 0.000) 7.718 1.696 ( -10.146 -0.000 0.000) 10.146 1.730 ( -6.028 -0.000 0.000) 6.028 1.816 ( 4.677 0.000 0.000) 4.677 1.998 ( 2.252 0.000 0.000) 2.252 2.097 ( -0.275 -0.000 0.000) 0.275 2.197 ( 0.302 0.000 0.000) 0.302 2.199 ( 0.520 0.000 0.000) 0.520 2.270 ( -3.919 -0.000 0.000) 3.919 2.329 ( -8.669 -0.000 0.000) 8.669 2.366 ( -6.295 -0.000 0.000) 6.295 2.466 ( 0.800 0.000 0.000) 0.800 2.744 ( -3.608 -0.000 0.000) 3.608 2.766 ( 13.655 0.000 0.000) 13.655 2.830 ( 6.947 0.000 0.000) 6.947 2.859 ( -2.287 -0.000 0.000) 2.287 2.950 ( 2.670 0.000 0.000) 2.670 3.219 ( 1.167 0.000 0.000) 1.167 3.295 ( -9.769 -0.000 0.000) 9.769 3.369 ( -3.356 -0.000 0.000) 3.356 3.403 ( -2.158 -0.000 0.000) 2.158 3.474 ( -1.735 -0.000 0.000) 1.735 3.556 ( -4.349 -0.000 0.000) 4.349 3.628 ( -0.059 -0.000 0.000) 0.059 3.688 ( 2.808 0.000 0.000) 2.808 3.726 ( -3.172 -0.000 0.000) 3.172 3.915 ( 1.238 0.000 0.000) 1.238 4.029 ( -3.928 -0.000 0.000) 3.928 4.054 ( -2.633 -0.000 0.000) 2.633 4.177 ( 3.986 0.000 0.000) 3.986 4.386 ( 0.510 0.000 0.000) 0.510 4.403 ( 3.140 0.000 0.000) 3.140 4.459 ( 4.015 0.000 0.000) 4.015 4.558 ( -0.074 -0.000 0.000) 0.074 4.705 ( 7.163 0.000 0.000) 7.163 4.706 ( -6.127 -0.000 0.000) 6.127 4.774 ( -5.026 -0.000 0.000) 5.026 4.807 ( -3.214 -0.000 0.000) 3.214 4.874 ( 1.102 0.000 0.000) 1.102 4.954 ( -4.671 -0.000 0.000) 4.671 5.196 ( 1.718 0.000 0.000) 1.718 5.326 ( 3.400 0.000 0.000) 3.400 5.342 ( -0.168 -0.000 0.000) 0.168 5.409 ( -0.526 -0.000 0.000) 0.526 5.444 ( -2.530 -0.000 0.000) 2.530 5.562 ( 1.234 0.000 0.000) 1.234 5.660 ( 3.918 0.000 0.000) 3.918 5.820 ( 4.884 0.000 0.000) 4.884 5.835 ( 4.041 0.000 0.000) 4.041 5.938 ( 2.215 0.000 0.000) 2.215 5.975 ( 3.610 0.000 0.000) 3.610 6.276 ( 0.404 0.000 0.000) 0.404 6.338 ( -2.370 -0.000 0.000) 2.370 6.398 ( 0.018 0.000 0.000) 0.018 6.599 ( -0.460 -0.000 0.000) 0.460 6.680 ( 1.426 0.000 0.000) 1.426 6.905 ( -2.163 -0.000 0.000) 2.163 7.027 ( -1.344 -0.000 0.000) 1.344 7.178 ( 0.856 0.000 0.000) 0.856 7.342 ( 0.737 0.000 0.000) 0.737 7.359 ( -2.570 -0.000 0.000) 2.570 7.743 ( 6.123 0.000 0.000) 6.123 7.859 ( 1.936 0.000 0.000) 1.936 7.923 ( -0.778 -0.000 0.000) 0.778 7.952 ( 1.265 0.000 0.000) 1.265 8.194 ( 0.286 0.000 0.000) 0.286 8.287 ( 5.958 0.000 0.000) 5.958 8.359 ( -5.874 -0.000 0.000) 5.874 8.404 ( -1.336 -0.000 0.000) 1.336 8.654 ( 3.619 0.000 0.000) 3.619 8.819 ( -1.730 -0.000 0.000) 1.730 8.962 ( -0.415 -0.000 0.000) 0.415 9.224 ( 9.308 0.000 0.000) 9.308 9.825 ( -0.306 -0.000 0.000) 0.306 9.841 ( -1.543 -0.000 0.000) 1.543 10.007 ( 4.271 0.000 0.000) 4.271 10.093 ( 2.417 0.000 0.000) 2.417 10.423 ( -10.882 -0.000 0.000) 10.882 10.485 ( 5.143 0.000 0.000) 5.143 10.622 ( -0.204 -0.000 0.000) 0.204 11.096 ( -18.472 -0.000 0.000) 18.472 11.475 ( 0.478 0.000 0.000) 0.478 11.486 ( 5.044 0.000 0.000) 5.044 13.799 ( 0.109 0.000 0.000) 0.109 13.893 ( 0.331 0.000 0.000) 0.331 ======================= Grid point 26 (16/48) ======================= q-point: (-0.43 0.43 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 0.000 2.078 0.000) 2.078 1.149 ( 0.000 13.435 0.000) 13.435 1.222 ( -0.000 -4.541 0.000) 4.541 1.334 ( 0.000 14.960 0.000) 14.960 1.401 ( -0.000 -8.032 0.000) 8.032 1.593 ( -0.000 -5.743 0.000) 5.743 1.595 ( 0.000 1.748 0.000) 1.748 1.680 ( -0.000 -2.702 0.000) 2.702 1.890 ( -0.000 -2.928 0.000) 2.928 2.051 ( 0.000 5.269 0.000) 5.269 2.079 ( 0.000 4.855 0.000) 4.855 2.100 ( 0.000 3.778 0.000) 3.778 2.138 ( 0.000 5.723 0.000) 5.723 2.213 ( -0.000 -0.243 0.000) 0.243 2.300 ( -0.000 -2.657 0.000) 2.657 2.357 ( -0.000 -8.728 0.000) 8.728 2.484 ( -0.000 -0.789 0.000) 0.789 2.710 ( -0.000 -1.272 0.000) 1.272 2.832 ( -0.000 -0.082 0.000) 0.082 2.899 ( 0.000 1.325 0.000) 1.325 2.993 ( -0.000 -0.097 0.000) 0.097 3.044 ( 0.000 1.273 0.000) 1.273 3.064 ( -0.000 -2.462 0.000) 2.462 3.248 ( -0.000 -0.676 0.000) 0.676 3.287 ( 0.000 4.404 0.000) 4.404 3.390 ( -0.000 -1.216 0.000) 1.216 3.410 ( 0.000 4.529 0.000) 4.529 3.578 ( -0.000 -8.216 0.000) 8.216 3.584 ( 0.000 6.689 0.000) 6.689 3.657 ( 0.000 1.924 0.000) 1.924 3.825 ( -0.000 -7.603 0.000) 7.603 3.891 ( 0.000 5.075 0.000) 5.075 3.988 ( -0.000 -2.531 0.000) 2.531 4.067 ( -0.000 -7.660 0.000) 7.660 4.225 ( -0.000 -1.497 0.000) 1.497 4.375 ( 0.000 1.746 0.000) 1.746 4.459 ( -0.000 -2.510 0.000) 2.510 4.515 ( 0.000 2.419 0.000) 2.419 4.570 ( -0.000 -0.346 0.000) 0.346 4.616 ( 0.000 0.332 0.000) 0.332 4.724 ( -0.000 -1.566 0.000) 1.566 4.787 ( -0.000 -1.279 0.000) 1.279 4.798 ( -0.000 -3.427 0.000) 3.427 4.885 ( 0.000 2.268 0.000) 2.268 4.895 ( 0.000 0.169 0.000) 0.169 5.207 ( -0.000 -0.285 0.000) 0.285 5.329 ( 0.000 4.087 0.000) 4.087 5.353 ( 0.000 3.046 0.000) 3.046 5.397 ( -0.000 -1.857 0.000) 1.857 5.431 ( -0.000 -3.887 0.000) 3.887 5.581 ( -0.000 -1.412 0.000) 1.412 5.710 ( -0.000 -1.535 0.000) 1.535 5.862 ( 0.000 1.062 0.000) 1.062 5.874 ( -0.000 -1.807 0.000) 1.807 5.959 ( 0.000 1.580 0.000) 1.580 6.015 ( -0.000 -1.971 0.000) 1.971 6.281 ( 0.000 0.273 0.000) 0.273 6.321 ( -0.000 -1.613 0.000) 1.613 6.419 ( -0.000 -0.269 0.000) 0.269 6.597 ( -0.000 -2.206 0.000) 2.206 6.691 ( 0.000 0.788 0.000) 0.788 6.890 ( -0.000 -1.607 0.000) 1.607 7.001 ( 0.000 2.125 0.000) 2.125 7.189 ( 0.000 0.177 0.000) 0.177 7.320 ( 0.000 2.149 0.000) 2.149 7.343 ( 0.000 1.026 0.000) 1.026 7.787 ( 0.000 4.071 0.000) 4.071 7.854 ( 0.000 2.608 0.000) 2.608 7.929 ( -0.000 -1.626 0.000) 1.626 7.980 ( -0.000 -2.181 0.000) 2.181 8.190 ( 0.000 2.629 0.000) 2.629 8.289 ( -0.000 -1.315 0.000) 1.315 8.369 ( -0.000 -2.350 0.000) 2.350 8.380 ( -0.000 -1.412 0.000) 1.412 8.679 ( 0.000 3.158 0.000) 3.158 8.819 ( -0.000 -2.593 0.000) 2.593 8.969 ( -0.000 -0.806 0.000) 0.806 9.309 ( 0.000 3.027 0.000) 3.027 9.809 ( 0.000 0.554 0.000) 0.554 9.821 ( 0.000 0.303 0.000) 0.303 10.036 ( 0.000 5.166 0.000) 5.166 10.163 ( -0.000 -1.744 0.000) 1.744 10.258 ( 0.000 0.976 0.000) 0.976 10.548 ( 0.000 2.842 0.000) 2.842 10.654 ( -0.000 -3.772 0.000) 3.772 10.842 ( 0.000 1.869 0.000) 1.869 11.407 ( 0.000 7.703 0.000) 7.703 11.642 ( -0.000 -10.864 0.000) 10.864 13.800 ( 0.000 0.020 0.000) 0.020 13.893 ( 0.000 0.438 0.000) 0.438 ======================= Grid point 51 (17/48) ======================= q-point: ( 0.00 0.00 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.000 0.000 18.300) 18.300 0.360 ( 0.000 0.000 19.091) 19.091 0.521 ( 0.000 0.000 27.306) 27.306 1.189 ( 0.000 0.000 3.014) 3.014 1.223 ( 0.000 0.000 -6.537) 6.537 1.300 ( 0.000 0.000 -11.024) 11.024 1.414 ( 0.000 0.000 -8.789) 8.789 1.705 ( 0.000 0.000 -10.386) 10.386 1.864 ( 0.000 0.000 5.968) 5.968 2.016 ( 0.000 0.000 3.644) 3.644 2.060 ( 0.000 0.000 9.628) 9.628 2.173 ( 0.000 0.000 -3.294) 3.294 2.201 ( 0.000 0.000 -1.970) 1.970 2.474 ( 0.000 0.000 -3.077) 3.077 2.484 ( 0.000 0.000 -1.937) 1.937 2.512 ( 0.000 0.000 -2.721) 2.721 2.726 ( 0.000 0.000 0.545) 0.545 2.857 ( 0.000 0.000 -2.194) 2.194 2.865 ( 0.000 0.000 3.532) 3.532 2.875 ( 0.000 0.000 -3.411) 3.411 3.009 ( 0.000 0.000 0.574) 0.574 3.090 ( 0.000 0.000 1.297) 1.297 3.102 ( 0.000 0.000 10.514) 10.514 3.124 ( 0.000 0.000 0.681) 0.681 3.213 ( 0.000 0.000 8.440) 8.440 3.509 ( 0.000 0.000 -10.129) 10.129 3.620 ( 0.000 0.000 1.951) 1.951 3.627 ( 0.000 0.000 2.616) 2.616 3.743 ( 0.000 0.000 -2.083) 2.083 3.761 ( 0.000 0.000 -5.946) 5.946 3.793 ( 0.000 0.000 -2.038) 2.038 3.986 ( 0.000 0.000 -8.547) 8.547 4.112 ( 0.000 0.000 1.358) 1.358 4.137 ( 0.000 0.000 0.693) 0.693 4.148 ( 0.000 0.000 2.255) 2.255 4.294 ( 0.000 0.000 5.671) 5.671 4.419 ( 0.000 0.000 -4.717) 4.717 4.429 ( 0.000 0.000 -0.538) 0.538 4.698 ( 0.000 0.000 1.062) 1.062 4.713 ( 0.000 0.000 2.682) 2.682 4.751 ( 0.000 0.000 0.009) 0.009 4.771 ( 0.000 0.000 -1.866) 1.866 4.995 ( 0.000 0.000 -2.107) 2.107 5.002 ( 0.000 0.000 0.778) 0.778 5.008 ( 0.000 0.000 2.338) 2.338 5.165 ( 0.000 0.000 3.366) 3.366 5.165 ( 0.000 0.000 -1.243) 1.243 5.338 ( 0.000 0.000 -0.799) 0.799 5.340 ( 0.000 0.000 2.513) 2.513 5.659 ( 0.000 0.000 -4.416) 4.416 5.693 ( 0.000 0.000 1.189) 1.189 5.807 ( 0.000 0.000 -2.115) 2.115 6.059 ( 0.000 0.000 1.021) 1.021 6.122 ( 0.000 0.000 -0.144) 0.144 6.141 ( 0.000 0.000 1.801) 1.801 6.208 ( 0.000 0.000 -0.350) 0.350 6.314 ( 0.000 0.000 1.859) 1.859 6.453 ( 0.000 0.000 0.963) 0.963 6.473 ( 0.000 0.000 -1.942) 1.942 6.507 ( 0.000 0.000 -0.373) 0.373 6.613 ( 0.000 0.000 2.709) 2.709 6.837 ( 0.000 0.000 -3.231) 3.231 6.878 ( 0.000 0.000 1.004) 1.004 6.985 ( 0.000 0.000 -1.733) 1.733 7.124 ( 0.000 0.000 2.013) 2.013 7.239 ( 0.000 0.000 -1.143) 1.143 7.630 ( 0.000 0.000 2.517) 2.517 7.655 ( 0.000 0.000 0.862) 0.862 7.764 ( 0.000 0.000 -0.611) 0.611 7.852 ( 0.000 0.000 -1.251) 1.251 8.290 ( 0.000 0.000 -1.225) 1.225 8.392 ( 0.000 0.000 -4.157) 4.157 8.510 ( 0.000 0.000 4.351) 4.351 8.544 ( 0.000 0.000 0.540) 0.540 8.586 ( 0.000 0.000 -0.500) 0.500 8.681 ( 0.000 0.000 0.651) 0.651 8.975 ( 0.000 0.000 0.157) 0.157 9.009 ( 0.000 0.000 -0.290) 0.290 9.739 ( 0.000 0.000 0.083) 0.083 9.746 ( 0.000 0.000 -0.072) 0.072 9.839 ( 0.000 0.000 1.629) 1.629 9.970 ( 0.000 0.000 -1.548) 1.548 10.185 ( 0.000 0.000 -0.001) 0.001 10.187 ( 0.000 0.000 -0.050) 0.050 10.499 ( 0.000 0.000 2.346) 2.346 10.808 ( 0.000 0.000 -6.492) 6.492 11.545 ( 0.000 0.000 7.677) 7.677 11.971 ( 0.000 0.000 -4.049) 4.049 13.797 ( 0.000 0.000 0.168) 0.168 13.804 ( 0.000 0.000 -0.002) 0.002 ======================= Grid point 52 (18/48) ======================= q-point: ( 0.14 0.00 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 7.083 -9.795 6.816) 13.876 0.583 ( 14.202 -8.358 10.702) 19.649 0.998 ( 23.596 -10.690 9.661) 27.648 1.202 ( 9.682 3.084 1.522) 10.275 1.301 ( 2.122 0.253 -5.896) 6.271 1.336 ( 2.600 -3.398 -2.147) 4.787 1.379 ( -2.774 -3.038 -8.523) 9.465 1.689 ( 0.154 0.858 2.077) 2.253 1.876 ( 0.151 1.561 2.703) 3.125 1.930 ( -3.199 -1.024 3.776) 5.053 2.120 ( 4.992 0.674 2.975) 5.850 2.185 ( 0.330 0.311 -1.711) 1.770 2.248 ( 4.069 1.150 -0.890) 4.321 2.322 ( -4.469 4.351 2.740) 6.813 2.512 ( 0.645 0.627 -1.422) 1.682 2.539 ( 3.959 0.357 -1.020) 4.104 2.673 ( -4.485 1.519 1.425) 4.945 2.806 ( -6.947 0.803 5.241) 8.739 2.877 ( -0.354 0.865 0.961) 1.341 2.900 ( -1.483 -0.076 0.628) 1.613 2.935 ( 4.866 3.019 -1.173) 5.845 3.039 ( -2.254 0.207 6.910) 7.271 3.135 ( 2.578 -0.292 2.133) 3.358 3.140 ( -0.112 -1.172 3.786) 3.965 3.266 ( 5.713 -0.150 4.084) 7.024 3.478 ( -2.973 1.006 -8.190) 8.771 3.522 ( -1.020 5.111 -0.006) 5.212 3.636 ( 0.056 4.888 0.254) 4.895 3.726 ( -2.218 1.069 -3.442) 4.232 3.774 ( 1.987 -6.054 1.490) 6.543 3.823 ( 2.176 -1.922 -1.236) 3.155 3.899 ( -1.762 5.376 5.698) 8.030 4.038 ( 2.144 -0.537 -5.920) 6.319 4.089 ( -1.830 0.645 -2.485) 3.153 4.193 ( -2.915 -6.049 0.594) 6.741 4.329 ( -1.343 -2.486 -0.183) 2.832 4.409 ( 0.559 -0.094 -0.421) 0.707 4.461 ( 0.652 -1.303 -0.852) 1.688 4.574 ( -5.357 1.833 4.577) 7.280 4.665 ( -5.071 -1.219 0.240) 5.221 4.723 ( 1.347 1.769 2.680) 3.482 4.850 ( 0.419 -1.014 -3.662) 3.823 4.967 ( -1.719 -0.449 0.755) 1.930 4.997 ( 0.585 2.357 1.377) 2.792 5.070 ( 1.935 -1.056 1.641) 2.748 5.147 ( -0.923 2.348 -0.032) 2.523 5.177 ( 1.839 -0.334 -0.480) 1.930 5.276 ( -2.128 -1.133 0.754) 2.526 5.399 ( 2.391 1.621 -1.249) 3.147 5.587 ( -5.433 -0.237 -0.952) 5.521 5.698 ( -4.126 2.380 3.279) 5.783 5.727 ( 0.238 0.562 -0.808) 1.013 5.917 ( -3.720 3.076 0.689) 4.876 5.948 ( -8.757 0.225 0.547) 8.777 6.076 ( -6.272 1.942 1.173) 6.670 6.130 ( -9.296 2.341 -0.632) 9.607 6.412 ( 1.076 0.409 1.067) 1.570 6.427 ( 5.192 1.916 1.837) 5.831 6.470 ( 1.233 -0.278 0.032) 1.264 6.578 ( -1.306 -1.294 -0.431) 1.888 6.667 ( 0.704 0.385 1.128) 1.384 6.858 ( 1.112 -1.330 -1.884) 2.560 6.924 ( 3.182 0.308 -0.713) 3.275 6.998 ( -0.140 -5.966 -1.921) 6.270 7.146 ( 2.102 0.304 0.810) 2.273 7.198 ( 0.851 -3.076 1.114) 3.380 7.610 ( 2.334 4.900 1.203) 5.559 7.706 ( 0.457 -2.547 -0.081) 2.589 7.871 ( 1.712 -0.832 -0.583) 1.991 7.968 ( 3.761 -2.014 -6.632) 7.885 8.220 ( -2.332 3.568 0.385) 4.280 8.328 ( -5.671 -0.176 -3.965) 6.922 8.474 ( -4.128 -1.478 4.226) 6.090 8.546 ( 0.911 2.681 0.532) 2.882 8.648 ( 4.700 -1.775 -0.741) 5.078 8.721 ( -3.767 -11.266 -3.304) 12.330 8.987 ( 1.548 0.599 -0.030) 1.660 9.009 ( 0.809 0.538 0.119) 0.979 9.751 ( -0.105 0.351 0.864) 0.938 9.776 ( 1.891 -0.515 -0.492) 2.021 9.831 ( 1.427 -0.514 3.304) 3.636 9.940 ( -3.838 -8.870 0.454) 9.675 10.164 ( -1.480 -1.412 -0.463) 2.097 10.199 ( -0.667 -4.263 -0.562) 4.351 10.568 ( 3.997 2.608 2.150) 5.235 10.908 ( 7.799 -0.931 -8.254) 11.394 11.524 ( 0.040 1.987 9.826) 10.025 12.188 ( 11.595 7.097 -15.534) 20.642 13.791 ( 0.188 0.084 0.674) 0.705 13.819 ( -0.058 -1.589 -0.512) 1.671 ======================= Grid point 53 (19/48) ======================= q-point: ( 0.29 0.00 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 10.223 -7.004 -3.331) 12.833 0.939 ( 13.368 -7.609 3.290) 15.729 1.204 ( -2.061 1.614 -8.479) 8.874 1.255 ( 2.924 0.864 -3.621) 4.734 1.373 ( 4.936 -0.421 -2.180) 5.412 1.449 ( 4.326 -3.361 -1.624) 5.714 1.645 ( 2.956 -1.434 5.810) 6.675 1.723 ( 8.329 -4.748 5.335) 10.972 1.851 ( 5.673 -5.837 3.506) 8.862 1.989 ( 1.764 -2.744 2.928) 4.384 2.143 ( -0.808 0.623 -0.978) 1.413 2.192 ( 2.622 0.782 3.157) 4.178 2.242 ( 0.373 2.127 -0.608) 2.244 2.313 ( -0.339 1.453 -2.932) 3.290 2.504 ( -2.090 0.250 3.481) 4.067 2.560 ( 0.718 1.842 3.555) 4.068 2.643 ( 5.502 1.501 -1.609) 5.926 2.668 ( -6.572 0.908 5.174) 8.413 2.828 ( -2.077 1.894 4.162) 5.022 2.873 ( -0.104 0.965 -2.306) 2.502 2.992 ( 4.563 2.227 -1.367) 5.259 3.088 ( 5.996 1.159 2.669) 6.665 3.151 ( -0.097 0.094 1.294) 1.301 3.206 ( 2.675 -3.029 0.109) 4.043 3.331 ( 2.483 2.154 1.836) 3.765 3.440 ( 1.596 1.399 -5.286) 5.696 3.492 ( -0.443 -0.252 -4.262) 4.292 3.634 ( 0.549 3.210 -2.088) 3.869 3.706 ( 4.677 0.606 1.347) 4.905 3.767 ( -1.656 2.010 2.511) 3.618 3.892 ( 0.050 -0.110 1.538) 1.543 3.924 ( 0.749 -6.093 1.016) 6.222 4.017 ( -2.949 -0.928 -2.187) 3.787 4.087 ( 3.209 4.256 -6.365) 8.302 4.218 ( -0.781 -1.545 -1.284) 2.156 4.287 ( -3.683 -3.775 -1.367) 5.448 4.400 ( -4.486 -1.736 3.247) 5.804 4.464 ( -2.352 1.442 1.084) 2.964 4.510 ( 0.026 -2.169 -0.325) 2.194 4.625 ( 0.103 -1.851 -1.547) 2.415 4.728 ( 1.602 1.891 1.217) 2.761 4.807 ( -1.516 3.151 -2.237) 4.151 4.958 ( 0.530 1.655 1.193) 2.108 5.013 ( 3.033 1.207 1.375) 3.542 5.078 ( -0.493 3.139 -1.772) 3.638 5.119 ( -0.899 -1.939 1.349) 2.528 5.185 ( 0.949 2.412 -0.830) 2.722 5.290 ( 0.561 -2.656 4.232) 5.028 5.404 ( -1.045 0.341 -2.048) 2.325 5.490 ( -5.513 -1.044 -0.007) 5.611 5.615 ( -3.979 -0.883 2.450) 4.755 5.702 ( -2.276 2.304 -1.241) 3.468 5.791 ( -6.289 1.715 0.890) 6.580 5.845 ( -2.000 4.407 -0.092) 4.841 5.859 ( -12.715 -0.343 1.084) 12.765 5.969 ( -5.463 1.026 -2.018) 5.914 6.389 ( -0.630 0.844 2.592) 2.797 6.471 ( 1.011 0.747 -0.885) 1.537 6.512 ( 1.432 0.784 -0.528) 1.716 6.566 ( -0.211 0.064 -0.396) 0.453 6.677 ( 0.968 -0.900 4.009) 4.222 6.880 ( 0.504 1.375 -2.084) 2.547 6.939 ( 2.030 0.802 1.710) 2.773 7.107 ( 2.344 -4.788 0.176) 5.333 7.198 ( 3.315 -0.181 -2.876) 4.393 7.270 ( 2.194 -2.284 -0.353) 3.187 7.606 ( -0.131 -1.178 1.809) 2.163 7.743 ( 0.766 -0.372 -1.090) 1.383 7.892 ( 0.028 -0.759 0.683) 1.021 7.952 ( -2.429 1.548 -1.292) 3.157 8.151 ( -2.973 1.591 -0.020) 3.372 8.225 ( -4.057 0.433 -3.090) 5.119 8.429 ( -1.937 0.049 3.350) 3.870 8.532 ( -0.137 -0.016 0.334) 0.362 8.744 ( 1.465 -5.300 -0.268) 5.506 8.799 ( 0.458 -6.555 -3.434) 7.414 8.998 ( 0.749 1.231 0.323) 1.477 9.026 ( 2.973 3.006 -0.947) 4.333 9.741 ( -0.850 -0.804 1.657) 2.028 9.797 ( 0.450 -0.362 -0.562) 0.806 9.906 ( 4.335 -0.376 2.340) 4.940 9.994 ( 0.406 -4.535 -0.160) 4.556 10.188 ( 1.106 -3.562 -0.561) 3.772 10.257 ( -0.034 -6.594 -0.938) 6.661 10.604 ( 2.559 1.089 1.783) 3.303 10.978 ( -0.532 2.300 -9.551) 9.838 11.561 ( 5.567 -0.409 11.273) 12.579 12.185 ( 1.281 10.008 -8.402) 13.130 13.796 ( 0.224 -0.081 0.597) 0.643 13.838 ( 0.294 -1.188 -0.564) 1.347 ======================= Grid point 54 (20/48) ======================= q-point: ( 0.43 0.00 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 9.750 -1.479 -8.586) 13.076 1.051 ( -8.202 -1.718 -11.439) 14.180 1.213 ( 5.834 -1.943 -0.579) 6.177 1.354 ( 4.657 0.333 -1.819) 5.011 1.458 ( 0.297 -2.647 1.458) 3.037 1.514 ( 3.387 0.874 -0.043) 3.498 1.642 ( 0.881 0.439 6.915) 6.985 1.714 ( -4.004 0.022 3.896) 5.587 1.995 ( -1.148 -1.183 2.720) 3.181 2.089 ( 3.663 -1.260 -3.432) 5.176 2.167 ( -1.947 2.779 -2.732) 4.356 2.213 ( -0.877 -1.220 4.110) 4.376 2.235 ( -2.111 0.601 -1.600) 2.716 2.300 ( 6.691 -3.584 2.345) 7.945 2.502 ( 1.508 -0.982 4.530) 4.874 2.556 ( -2.130 2.061 5.139) 5.932 2.612 ( 3.071 -0.492 3.913) 4.998 2.675 ( -2.336 -0.543 5.687) 6.172 2.841 ( 5.546 2.498 -4.457) 7.541 2.878 ( 0.211 -0.094 -1.709) 1.724 3.037 ( 2.308 -0.262 -3.002) 3.796 3.121 ( -2.145 1.404 -0.108) 2.566 3.161 ( 2.566 1.555 0.463) 3.036 3.281 ( 1.787 -2.777 -1.312) 3.554 3.346 ( 0.137 -0.865 -2.027) 2.208 3.440 ( -1.465 2.910 -5.611) 6.488 3.513 ( 6.512 0.351 0.645) 6.553 3.635 ( -0.277 1.393 1.007) 1.741 3.725 ( 1.065 -0.023 1.107) 1.536 3.793 ( -6.513 1.468 2.146) 7.013 3.802 ( -0.338 -1.462 1.093) 1.856 3.939 ( -1.460 -0.404 0.022) 1.515 4.031 ( 4.885 -1.010 -0.687) 5.036 4.111 ( 0.690 1.833 -2.649) 3.294 4.199 ( -0.085 0.214 -1.941) 1.954 4.277 ( -6.978 -2.330 -0.142) 7.358 4.343 ( 0.762 -1.598 2.124) 2.765 4.414 ( -0.213 1.108 4.183) 4.332 4.561 ( 1.142 -1.870 -2.180) 3.091 4.649 ( 0.901 0.180 0.165) 0.934 4.734 ( 0.680 -0.916 -3.630) 3.805 4.795 ( 1.032 2.980 -4.445) 5.450 4.957 ( 2.728 1.544 -0.455) 3.168 5.037 ( 1.398 2.101 -1.185) 2.788 5.050 ( -1.163 -0.703 0.319) 1.396 5.095 ( -2.060 -0.685 -1.679) 2.744 5.207 ( 3.146 0.601 -0.014) 3.203 5.309 ( -5.696 -0.764 0.549) 5.773 5.355 ( 1.877 -0.604 3.717) 4.208 5.430 ( -3.017 -0.629 2.465) 3.946 5.542 ( -6.196 0.797 5.586) 8.380 5.592 ( -2.730 0.720 0.013) 2.823 5.677 ( -1.680 0.149 0.034) 1.687 5.754 ( -1.943 0.707 -1.089) 2.337 5.791 ( -0.662 0.756 0.398) 1.081 5.899 ( -1.469 0.620 -3.457) 3.807 6.375 ( -0.177 0.296 3.312) 3.330 6.475 ( 0.179 0.201 -1.214) 1.244 6.508 ( -0.549 -0.221 -0.541) 0.801 6.570 ( 0.673 0.650 -1.569) 1.827 6.706 ( 0.478 -1.128 3.633) 3.834 6.859 ( 0.070 1.944 -1.477) 2.442 6.979 ( 1.572 -0.400 3.231) 3.615 7.153 ( 0.087 -0.554 1.319) 1.433 7.266 ( 2.844 -0.999 -3.667) 4.746 7.303 ( -0.249 -0.283 -2.622) 2.649 7.639 ( 0.372 -4.325 2.048) 4.800 7.708 ( -1.559 3.991 0.457) 4.309 7.899 ( -1.037 0.754 0.018) 1.283 7.926 ( 1.054 -1.621 -0.176) 1.941 8.086 ( -2.271 0.329 0.490) 2.347 8.180 ( -0.802 0.362 -1.776) 1.982 8.399 ( -0.810 0.404 2.664) 2.813 8.541 ( 0.110 -0.729 -0.412) 0.845 8.817 ( 0.918 -3.161 -0.794) 3.386 8.849 ( -0.116 -1.520 -2.107) 2.600 8.992 ( 0.136 0.983 0.404) 1.072 9.044 ( 1.620 1.534 -1.251) 2.558 9.738 ( -0.303 -0.467 1.820) 1.904 9.807 ( 0.147 -0.293 -0.475) 0.577 9.962 ( 1.581 0.128 2.261) 2.762 10.040 ( 0.788 -1.267 -0.476) 1.567 10.254 ( 2.001 -1.242 0.148) 2.360 10.323 ( -0.289 -4.452 -2.932) 5.339 10.634 ( 1.124 -0.055 0.687) 1.319 10.896 ( -2.695 2.614 -5.852) 6.953 11.683 ( 4.176 -1.911 7.525) 8.816 12.081 ( -1.269 5.587 -3.962) 6.966 13.800 ( 0.092 -0.011 0.661) 0.668 13.852 ( 0.156 -0.466 -0.653) 0.817 ======================= Grid point 59 (21/48) ======================= q-point: ( 0.14 0.14 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 15.031 0.000 -3.680) 15.475 0.866 ( 18.850 0.000 6.298) 19.875 1.209 ( -8.202 -0.000 -11.559) 14.173 1.302 ( 9.253 0.000 -0.580) 9.271 1.351 ( 3.420 0.000 -1.664) 3.804 1.419 ( 10.055 0.000 -1.754) 10.207 1.587 ( 24.061 0.000 9.646) 25.922 1.668 ( -2.099 -0.000 2.245) 3.073 1.809 ( -3.686 -0.000 3.778) 5.279 1.943 ( 2.182 0.000 3.805) 4.387 2.143 ( -4.237 -0.000 -2.120) 4.738 2.202 ( 1.978 0.000 2.282) 3.020 2.283 ( -0.880 -0.000 -0.439) 0.983 2.316 ( 0.698 0.000 -3.171) 3.247 2.526 ( 0.220 0.000 2.268) 2.279 2.573 ( -1.939 -0.000 6.394) 6.682 2.651 ( -0.271 -0.000 -2.199) 2.216 2.675 ( -4.255 -0.000 7.360) 8.502 2.867 ( 0.618 0.000 -4.444) 4.486 2.878 ( 0.065 0.000 3.580) 3.581 3.052 ( 3.880 0.000 -0.992) 4.005 3.076 ( 4.608 0.000 2.705) 5.343 3.155 ( -0.630 -0.000 -0.008) 0.630 3.162 ( 3.130 0.000 0.896) 3.255 3.372 ( 4.950 0.000 3.079) 5.830 3.439 ( -0.035 -0.000 -8.068) 8.069 3.493 ( -2.375 -0.000 -1.852) 3.011 3.693 ( 0.781 0.000 -0.885) 1.180 3.715 ( -0.213 -0.000 3.234) 3.241 3.803 ( 6.411 0.000 2.206) 6.780 3.818 ( -2.264 -0.000 3.829) 4.448 3.914 ( 0.152 0.000 1.494) 1.502 3.975 ( -3.289 -0.000 -1.827) 3.762 4.151 ( 3.911 0.000 -1.500) 4.189 4.199 ( 4.468 0.000 -7.126) 8.411 4.227 ( -4.903 -0.000 -4.063) 6.368 4.350 ( -9.116 -0.000 -0.083) 9.116 4.447 ( -0.332 -0.000 1.077) 1.127 4.542 ( -4.465 -0.000 -1.946) 4.870 4.603 ( 5.534 0.000 -0.107) 5.535 4.744 ( -1.056 -0.000 4.474) 4.597 4.861 ( 0.742 0.000 -2.065) 2.195 4.949 ( -0.224 -0.000 3.161) 3.169 5.021 ( 1.388 0.000 2.771) 3.099 5.101 ( 0.887 0.000 1.488) 1.733 5.175 ( -0.373 -0.000 -4.199) 4.215 5.177 ( 0.343 0.000 -0.026) 0.344 5.255 ( 1.112 0.000 2.221) 2.484 5.411 ( -1.753 -0.000 -3.206) 3.654 5.468 ( -6.332 -0.000 1.305) 6.465 5.636 ( -3.678 -0.000 4.038) 5.462 5.703 ( -4.957 -0.000 -2.171) 5.412 5.802 ( -3.692 -0.000 0.217) 3.699 5.853 ( -12.819 -0.000 1.050) 12.862 5.933 ( -4.355 -0.000 -2.595) 5.069 5.962 ( -7.037 -0.000 0.648) 7.066 6.391 ( -2.480 -0.000 2.915) 3.827 6.466 ( 0.926 0.000 -0.610) 1.109 6.539 ( -2.396 -0.000 0.276) 2.412 6.547 ( 3.093 0.000 0.386) 3.117 6.676 ( -0.167 -0.000 3.190) 3.194 6.896 ( 2.558 0.000 -0.997) 2.745 6.976 ( 2.644 0.000 -0.114) 2.647 7.037 ( 6.165 0.000 -0.213) 6.169 7.194 ( 2.310 0.000 0.008) 2.310 7.242 ( 5.144 0.000 -1.159) 5.273 7.610 ( -3.331 -0.000 1.678) 3.730 7.718 ( 2.695 0.000 -0.099) 2.697 7.898 ( 0.928 0.000 -0.884) 1.282 7.971 ( -3.094 -0.000 -2.527) 3.995 8.181 ( -7.602 -0.000 -1.222) 7.700 8.238 ( 0.247 0.000 -3.296) 3.305 8.441 ( 0.108 0.000 2.167) 2.170 8.533 ( -2.792 -0.000 -0.402) 2.821 8.623 ( -0.076 -0.000 1.252) 1.254 8.689 ( 2.417 0.000 -1.128) 2.667 9.018 ( 1.391 0.000 0.195) 1.405 9.065 ( 2.829 0.000 -1.245) 3.091 9.730 ( -1.144 -0.000 2.194) 2.474 9.808 ( 0.804 0.000 -1.144) 1.398 9.915 ( 4.854 0.000 1.240) 5.010 9.932 ( 7.860 0.000 1.470) 7.996 10.125 ( -0.844 -0.000 0.049) 0.846 10.179 ( 0.918 0.000 -2.148) 2.336 10.643 ( 3.686 0.000 3.430) 5.035 10.992 ( 0.714 0.000 -9.634) 9.661 11.559 ( 3.113 0.000 12.220) 12.610 12.313 ( -1.955 -0.000 -12.579) 12.730 13.798 ( 0.374 0.000 0.476) 0.606 13.818 ( 0.817 0.000 -0.137) 0.828 ======================= Grid point 60 (22/48) ======================= q-point: ( 0.29 0.14 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 13.717 -1.555 -8.543) 16.235 1.009 ( -7.753 -1.166 -8.844) 11.819 1.228 ( 13.905 1.819 1.722) 14.128 1.395 ( 3.867 1.388 1.128) 4.261 1.415 ( 1.847 -0.124 0.705) 1.981 1.577 ( 7.216 2.975 -0.971) 7.865 1.662 ( 2.714 0.157 1.121) 2.941 1.717 ( -1.650 0.094 1.511) 2.239 1.951 ( -2.019 -1.676 5.531) 6.122 2.023 ( 8.289 -3.590 1.709) 9.193 2.127 ( 5.656 -3.322 -1.945) 6.842 2.193 ( -3.118 -0.333 3.217) 4.492 2.248 ( -1.784 1.266 -1.762) 2.809 2.278 ( -2.654 -0.035 -1.878) 3.252 2.501 ( -0.598 1.856 7.086) 7.349 2.561 ( -3.320 -2.233 7.637) 8.621 2.606 ( 0.561 0.413 0.771) 1.039 2.647 ( -1.857 -1.478 4.390) 4.991 2.869 ( 0.339 2.008 -4.314) 4.770 2.927 ( 1.275 0.513 -4.067) 4.292 3.062 ( 1.282 2.790 -1.379) 3.366 3.115 ( -2.225 -1.670 -2.097) 3.484 3.174 ( 2.688 0.511 1.221) 2.996 3.232 ( 3.658 -2.606 -1.409) 4.707 3.375 ( -1.410 3.331 -0.366) 3.636 3.452 ( -1.614 -1.047 -4.653) 5.035 3.526 ( 4.873 -0.610 1.147) 5.043 3.681 ( -1.044 1.101 1.246) 1.963 3.733 ( 1.311 1.177 0.992) 2.022 3.774 ( -0.506 0.068 3.345) 3.384 3.837 ( -2.842 0.800 0.370) 2.975 3.918 ( -0.591 0.174 1.767) 1.872 4.002 ( 3.820 -0.822 0.727) 3.974 4.130 ( -4.907 -1.977 0.124) 5.292 4.144 ( -3.726 -2.103 -1.629) 4.578 4.272 ( 5.010 0.616 -3.615) 6.209 4.310 ( -0.331 1.351 -3.218) 3.505 4.416 ( -0.656 -5.843 -4.334) 7.304 4.514 ( 0.100 3.148 3.101) 4.420 4.673 ( 0.253 2.011 0.876) 2.208 4.740 ( 1.305 -1.546 -3.595) 4.125 4.858 ( 2.488 2.786 -0.028) 3.736 4.968 ( 0.249 -2.461 1.900) 3.119 5.039 ( -0.356 1.161 1.007) 1.578 5.076 ( -2.362 1.269 -0.059) 2.682 5.126 ( -0.045 3.542 -3.478) 4.964 5.211 ( 0.188 -1.793 -1.719) 2.491 5.278 ( -0.007 -0.670 0.934) 1.149 5.361 ( -1.566 0.657 0.632) 1.812 5.408 ( -0.477 -1.468 3.790) 4.092 5.558 ( -4.809 1.267 4.009) 6.388 5.601 ( -8.783 -1.418 1.725) 9.062 5.624 ( -4.261 -1.336 1.722) 4.786 5.780 ( -0.086 0.789 -1.167) 1.411 5.837 ( -3.420 2.494 -0.311) 4.244 5.912 ( -1.289 -0.280 -4.416) 4.609 6.354 ( -2.151 -1.260 3.362) 4.185 6.471 ( -0.494 0.579 -0.539) 0.932 6.503 ( -1.322 -1.039 -1.216) 2.075 6.566 ( -0.897 -0.718 -1.547) 1.927 6.678 ( 0.274 -0.314 4.114) 4.135 6.924 ( 1.453 1.565 -1.045) 2.378 7.021 ( 3.240 3.315 2.551) 5.291 7.132 ( 2.900 -1.333 0.558) 3.240 7.242 ( 2.498 -0.442 -1.723) 3.066 7.332 ( 4.623 1.518 -2.052) 5.281 7.566 ( -1.528 -1.687 2.602) 3.458 7.761 ( 0.616 0.098 -2.624) 2.698 7.891 ( 0.101 0.836 0.421) 0.942 7.923 ( -1.151 -0.326 -0.351) 1.246 8.077 ( -3.606 -0.618 1.006) 3.795 8.216 ( -0.718 2.305 -2.204) 3.269 8.436 ( 0.347 2.440 0.984) 2.654 8.506 ( -1.059 -2.051 -0.312) 2.329 8.666 ( -0.106 -6.874 0.696) 6.910 8.757 ( 1.765 -3.994 -0.871) 4.452 9.025 ( 0.063 1.095 0.250) 1.125 9.084 ( -0.034 1.102 -1.392) 1.776 9.727 ( 0.537 -0.236 1.887) 1.976 9.816 ( 0.717 0.449 -0.823) 1.181 9.979 ( 2.750 2.291 1.615) 3.927 10.070 ( 5.605 0.402 -1.065) 5.719 10.165 ( 2.642 -2.176 1.346) 3.678 10.236 ( 4.156 -3.698 -2.989) 6.315 10.717 ( 6.832 4.530 1.836) 8.401 10.939 ( -4.736 0.437 -7.300) 8.713 11.625 ( 2.196 -1.998 9.942) 10.376 12.183 ( -9.119 2.718 -6.621) 11.593 13.802 ( 0.202 0.179 0.513) 0.579 13.840 ( 0.961 -0.483 -0.423) 1.155 ======================= Grid point 61 (23/48) ======================= q-point: ( 0.43 0.14 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -6.781 -1.390 -6.981) 9.831 1.062 ( 9.024 -0.084 -11.002) 14.230 1.317 ( 0.415 5.747 -1.485) 5.951 1.406 ( -0.859 3.660 -0.815) 3.847 1.455 ( 2.731 -0.336 3.108) 4.151 1.612 ( -0.028 4.609 3.106) 5.558 1.670 ( -0.484 3.628 5.527) 6.629 1.742 ( 7.491 3.777 2.392) 8.723 1.967 ( 0.569 -4.125 1.804) 4.538 2.075 ( -6.125 -1.343 -4.003) 7.440 2.112 ( 2.076 -1.786 -2.766) 3.893 2.208 ( 0.045 -0.622 2.115) 2.205 2.239 ( 0.948 0.307 -0.113) 1.003 2.317 ( -1.774 -2.346 1.406) 3.260 2.477 ( -3.152 -3.103 5.920) 7.389 2.515 ( -0.598 -0.959 2.905) 3.118 2.622 ( -1.147 0.111 2.624) 2.866 2.654 ( -0.472 -2.204 2.723) 3.535 2.802 ( -5.136 -0.213 -2.207) 5.594 2.907 ( -1.918 0.628 -1.365) 2.436 3.043 ( -4.553 -0.559 -0.833) 4.662 3.076 ( -2.781 -1.530 -0.036) 3.175 3.169 ( 0.756 3.473 0.784) 3.640 3.322 ( -1.733 -3.417 -4.200) 5.685 3.344 ( 3.570 0.736 -2.108) 4.210 3.399 ( -2.378 2.618 -3.994) 5.335 3.575 ( -3.997 4.327 2.332) 6.335 3.610 ( -2.227 -2.277 1.021) 3.345 3.734 ( 0.557 0.107 -0.159) 0.589 3.779 ( 1.054 0.904 1.529) 2.065 3.812 ( 2.841 0.472 2.319) 3.698 3.914 ( 0.325 -2.272 -1.288) 2.632 4.009 ( -5.091 -1.591 -2.578) 5.924 4.110 ( 0.102 -0.431 -0.290) 0.529 4.157 ( 1.229 -1.394 0.401) 1.902 4.305 ( 2.162 -0.026 -0.790) 2.302 4.376 ( 5.952 -1.009 2.575) 6.563 4.424 ( -2.273 1.634 3.472) 4.460 4.501 ( -0.550 -2.993 -0.133) 3.046 4.663 ( -0.233 0.259 0.538) 0.641 4.728 ( -0.563 0.089 -4.807) 4.840 4.849 ( -1.910 4.590 -6.433) 8.130 4.961 ( -5.015 1.365 -0.261) 5.204 4.991 ( -2.418 -1.160 -2.361) 3.573 5.052 ( 1.210 -2.066 -2.472) 3.442 5.085 ( -2.135 0.136 -2.287) 3.132 5.233 ( 2.144 2.189 2.268) 3.813 5.310 ( 3.738 -0.001 1.835) 4.164 5.372 ( 1.880 0.440 3.666) 4.143 5.447 ( 2.508 0.589 2.911) 3.887 5.517 ( 4.225 -0.987 6.640) 7.932 5.549 ( -0.211 -3.864 0.340) 3.884 5.624 ( 0.835 -1.471 0.695) 1.828 5.760 ( -0.756 -0.647 -1.107) 1.488 5.799 ( 1.234 2.175 -1.567) 2.951 5.902 ( 0.496 -0.015 -3.253) 3.290 6.341 ( -1.460 -2.028 3.525) 4.321 6.447 ( -1.930 -1.231 0.195) 2.298 6.509 ( 0.016 -0.871 -2.633) 2.774 6.548 ( -1.880 -1.305 -2.265) 3.220 6.689 ( -0.014 -0.930 4.031) 4.137 6.909 ( 0.351 3.785 -1.508) 4.090 7.019 ( 0.650 3.008 3.194) 4.435 7.167 ( 0.727 0.342 1.455) 1.662 7.273 ( 0.666 0.684 -2.675) 2.841 7.357 ( 1.584 3.488 -2.652) 4.659 7.610 ( 2.240 -4.133 2.392) 5.275 7.734 ( -0.130 3.108 -1.178) 3.326 7.882 ( -0.193 0.220 0.563) 0.634 7.954 ( 1.858 0.201 -1.038) 2.138 8.063 ( 1.136 -1.548 1.418) 2.387 8.189 ( 0.197 0.966 -1.420) 1.728 8.417 ( 0.856 1.764 1.790) 2.654 8.524 ( -0.543 -2.439 -0.415) 2.533 8.732 ( -1.983 -7.181 0.052) 7.450 8.828 ( 2.032 -2.345 -0.510) 3.145 9.002 ( -0.906 1.173 0.168) 1.491 9.050 ( -2.054 0.993 -1.095) 2.531 9.747 ( 1.653 0.544 1.364) 2.211 9.823 ( 0.450 0.473 -0.689) 0.949 9.975 ( -0.102 2.123 1.972) 2.899 10.124 ( 2.266 2.324 -1.650) 3.641 10.206 ( 0.083 -1.297 0.498) 1.392 10.384 ( 6.895 -0.580 -3.110) 7.587 10.739 ( 1.951 7.038 -1.329) 7.423 10.885 ( 1.572 2.318 -2.394) 3.684 11.663 ( -2.447 -3.678 6.267) 7.667 11.979 ( -11.206 -2.859 -3.064) 11.964 13.802 ( 0.048 0.174 0.683) 0.707 13.858 ( 0.667 0.062 -0.681) 0.955 ======================= Grid point 62 (24/48) ======================= q-point: (-0.43 0.14 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -3.062 3.393 -2.553) 5.235 1.135 ( -3.350 4.005 -5.861) 7.850 1.211 ( -2.085 6.464 -4.281) 8.028 1.302 ( -2.175 5.121 -1.933) 5.890 1.408 ( -4.110 3.886 0.161) 5.659 1.549 ( 0.352 4.470 3.352) 5.599 1.665 ( 2.118 1.225 8.432) 8.780 1.801 ( 2.361 3.860 -1.463) 4.755 1.969 ( -5.467 -0.969 -2.103) 5.937 2.017 ( -2.083 -0.799 1.193) 2.530 2.114 ( -8.666 0.998 4.298) 9.724 2.179 ( -5.171 -1.712 3.169) 6.302 2.224 ( -1.204 0.993 -2.961) 3.347 2.286 ( 2.697 -0.613 -2.171) 3.516 2.478 ( 0.181 -2.559 3.959) 4.718 2.525 ( -2.279 -1.749 0.937) 3.022 2.583 ( -6.158 -2.310 -0.576) 6.602 2.640 ( 3.954 -0.978 2.927) 5.016 2.797 ( 3.245 -1.658 4.757) 5.992 2.861 ( -1.331 0.160 0.569) 1.456 2.953 ( -5.940 -1.552 -0.777) 6.189 3.019 ( -5.781 -4.003 1.889) 7.281 3.168 ( 1.733 2.434 0.817) 3.097 3.288 ( -3.038 3.228 -1.017) 4.548 3.330 ( -2.238 0.115 -1.192) 2.538 3.416 ( 0.628 -3.300 -5.360) 6.326 3.427 ( -1.679 1.450 -2.375) 3.250 3.617 ( -2.495 2.091 0.135) 3.258 3.705 ( -4.784 -1.785 -0.617) 5.143 3.732 ( -2.384 -1.555 1.663) 3.297 3.883 ( -2.375 -0.892 -0.332) 2.558 3.958 ( 3.619 -2.964 -1.949) 5.067 4.003 ( 3.586 -1.166 -1.998) 4.268 4.076 ( -2.613 1.842 -3.346) 4.628 4.207 ( 2.640 -2.186 1.682) 3.818 4.329 ( 0.147 0.205 4.942) 4.948 4.408 ( 2.052 1.430 0.699) 2.597 4.498 ( -1.106 -2.192 0.764) 2.572 4.521 ( 7.887 1.933 0.908) 8.171 4.657 ( -0.587 -0.377 0.280) 0.752 4.731 ( -3.079 3.661 -5.036) 6.946 4.763 ( 1.918 -1.216 -1.556) 2.753 4.894 ( -1.392 -2.914 -0.065) 3.230 4.938 ( -5.112 -3.004 -2.848) 6.578 5.048 ( -0.338 -0.316 0.584) 0.745 5.124 ( 1.802 -1.032 -4.157) 4.647 5.195 ( -1.649 2.093 5.188) 5.832 5.354 ( 0.621 2.734 3.373) 4.386 5.401 ( 0.669 0.417 0.119) 0.798 5.490 ( 3.202 -1.777 -1.131) 3.832 5.617 ( 1.707 -2.865 1.944) 3.860 5.656 ( 6.405 -0.054 2.353) 6.824 5.723 ( 7.130 -2.346 1.291) 7.616 5.785 ( 1.411 -1.388 0.473) 2.035 5.850 ( 7.373 -0.991 -2.557) 7.867 5.943 ( 3.522 -1.191 -0.947) 3.836 6.342 ( -1.127 -2.397 2.970) 3.980 6.432 ( -2.230 -2.274 0.227) 3.193 6.487 ( -3.781 -1.935 -1.690) 4.571 6.561 ( 2.004 -0.450 -2.859) 3.520 6.691 ( -0.533 0.015 3.408) 3.449 6.877 ( 0.466 2.026 -1.399) 2.506 6.978 ( -1.015 3.214 2.097) 3.969 7.169 ( 0.027 0.356 1.060) 1.119 7.243 ( -1.015 4.019 -2.994) 5.113 7.330 ( -0.523 2.899 -1.439) 3.279 7.667 ( -0.515 2.196 0.854) 2.411 7.725 ( 2.897 0.053 0.009) 2.897 7.897 ( 1.077 -1.055 0.082) 1.510 7.954 ( 0.831 1.816 -0.759) 2.137 8.122 ( 2.191 -0.766 0.535) 2.381 8.218 ( 3.439 -0.669 -2.580) 4.351 8.437 ( 2.301 0.169 2.931) 3.730 8.525 ( -1.649 -1.443 0.858) 2.353 8.735 ( -5.043 -4.087 0.186) 6.494 8.883 ( 2.862 0.275 -0.094) 2.876 8.980 ( -0.756 -0.246 -0.388) 0.885 9.008 ( 0.002 2.089 -1.118) 2.370 9.769 ( 1.826 1.618 0.718) 2.543 9.817 ( -0.323 0.820 -0.577) 1.053 9.935 ( -1.417 2.257 2.361) 3.561 10.116 ( 1.774 4.335 -1.267) 4.853 10.214 ( 0.206 -0.138 0.219) 0.331 10.424 ( 1.194 7.106 -0.392) 7.216 10.686 ( -0.190 6.179 -3.518) 7.113 10.900 ( 0.254 -1.440 -4.499) 4.730 11.575 ( -7.745 0.485 6.996) 10.448 11.924 ( -5.231 -12.661 -3.165) 14.060 13.801 ( 0.062 0.251 0.712) 0.757 13.861 ( 0.224 0.804 -0.805) 1.159 ======================= Grid point 63 (25/48) ======================= q-point: (-0.29 0.14 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -0.628 12.806 2.966) 13.160 0.871 ( -9.730 14.189 3.215) 17.502 1.058 ( -6.943 0.398 0.609) 6.981 1.318 ( 0.270 0.670 -8.492) 8.522 1.330 ( 0.722 1.008 -4.758) 4.916 1.451 ( -6.152 13.298 1.559) 14.735 1.563 ( -7.077 13.242 1.589) 15.098 1.685 ( -2.184 1.228 7.188) 7.612 1.864 ( -3.460 0.224 0.777) 3.553 1.950 ( -0.622 0.437 2.812) 2.913 2.083 ( -0.984 -3.920 1.869) 4.452 2.131 ( -1.573 -3.870 3.188) 5.255 2.201 ( -1.889 -1.246 -1.331) 2.625 2.263 ( -4.951 -0.027 0.715) 5.002 2.469 ( -1.417 -3.437 1.048) 3.863 2.495 ( -4.167 -3.325 -4.250) 6.818 2.631 ( 5.929 -1.816 2.892) 6.842 2.786 ( 5.502 -3.200 3.063) 7.063 2.829 ( -0.715 -0.721 1.907) 2.160 2.876 ( -2.363 -1.721 -1.819) 3.443 2.901 ( 1.725 -0.852 2.118) 2.861 3.017 ( 2.950 -1.953 4.835) 5.991 3.154 ( -0.986 2.120 1.447) 2.750 3.199 ( -1.294 3.637 3.086) 4.942 3.275 ( -2.736 0.445 -0.465) 2.811 3.377 ( -3.620 -2.098 0.219) 4.190 3.499 ( -1.519 -2.192 -2.534) 3.679 3.565 ( -1.559 -2.440 -3.971) 4.915 3.609 ( -0.435 -4.807 -2.994) 5.680 3.753 ( -2.761 -2.733 -2.926) 4.864 3.860 ( 0.304 0.231 0.784) 0.872 3.966 ( -2.637 1.538 0.702) 3.132 4.041 ( 2.694 -0.277 -3.739) 4.617 4.090 ( 0.974 1.754 -3.271) 3.838 4.263 ( 2.426 1.042 0.735) 2.740 4.327 ( -1.054 -1.407 1.405) 2.251 4.433 ( 2.767 0.529 -0.985) 2.984 4.485 ( -0.897 0.706 -0.206) 1.161 4.594 ( 2.107 2.436 0.652) 3.286 4.652 ( -1.199 -1.546 2.115) 2.881 4.696 ( 2.998 0.574 0.602) 3.111 4.825 ( 0.545 -2.164 -1.087) 2.482 4.919 ( 0.417 -4.424 0.708) 4.500 4.951 ( 1.403 -3.024 1.687) 3.737 5.062 ( -0.260 -3.471 0.080) 3.481 5.119 ( -0.891 1.973 0.159) 2.171 5.184 ( 1.401 1.155 0.239) 1.831 5.316 ( -0.085 2.269 2.042) 3.054 5.381 ( -2.275 -0.145 -1.879) 2.954 5.568 ( 1.793 -2.585 -1.928) 3.689 5.669 ( 1.629 -1.764 2.448) 3.429 5.739 ( 3.984 2.400 0.905) 4.738 5.827 ( 1.679 -3.502 1.812) 4.285 5.887 ( 6.593 -3.533 0.048) 7.480 6.006 ( 3.542 -4.222 0.013) 5.511 6.067 ( 6.307 -3.132 -0.629) 7.070 6.346 ( -2.841 -3.162 2.015) 4.704 6.408 ( -1.329 -0.732 -0.160) 1.526 6.449 ( -2.395 -2.012 0.072) 3.129 6.611 ( 2.985 0.233 -3.060) 4.281 6.672 ( -0.541 0.935 2.220) 2.469 6.888 ( 1.414 0.246 -1.876) 2.362 6.929 ( -0.582 2.251 0.377) 2.355 7.142 ( -2.609 2.561 -4.240) 5.599 7.173 ( 0.629 5.048 1.478) 5.298 7.278 ( -0.682 3.436 -0.183) 3.508 7.595 ( -2.765 3.617 1.754) 4.879 7.754 ( 0.405 1.689 -1.299) 2.169 7.913 ( 0.760 1.845 -0.513) 2.060 7.979 ( 1.887 -0.410 -1.708) 2.578 8.159 ( 1.017 -1.780 1.019) 2.289 8.307 ( 4.450 -1.310 -4.150) 6.224 8.461 ( -2.460 -3.424 0.980) 4.328 8.526 ( 1.460 0.011 3.450) 3.746 8.651 ( -5.320 0.220 2.062) 5.709 8.921 ( 1.818 0.831 0.790) 2.150 8.980 ( 1.402 2.663 -2.739) 4.070 9.012 ( 3.457 2.758 -1.323) 4.616 9.771 ( 0.527 1.850 0.312) 1.949 9.796 ( -0.721 1.046 -0.248) 1.294 9.884 ( -0.595 3.180 3.103) 4.483 10.122 ( 5.528 5.374 -1.296) 7.818 10.221 ( 2.401 3.230 -0.636) 4.074 10.333 ( -1.399 5.707 1.800) 6.145 10.558 ( -5.590 5.112 -2.344) 7.929 10.892 ( -5.989 -3.447 -9.903) 12.076 11.471 ( -2.938 -1.756 10.042) 10.609 11.979 ( -4.902 -10.499 -5.967) 13.033 13.798 ( 0.013 0.460 0.621) 0.773 13.852 ( 0.188 1.210 -0.975) 1.565 ======================= Grid point 64 (26/48) ======================= q-point: (-0.14 0.14 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 14.960 8.473) 17.193 0.575 ( 0.000 16.295 8.706) 18.475 1.021 ( 0.000 29.540 13.324) 32.406 1.039 ( -0.000 -5.791 0.823) 5.849 1.289 ( 0.000 1.608 -7.726) 7.892 1.342 ( 0.000 1.200 -4.126) 4.297 1.466 ( 0.000 6.383 -6.407) 9.044 1.653 ( -0.000 -2.528 -2.932) 3.871 1.842 ( -0.000 -1.797 5.853) 6.122 1.973 ( -0.000 -0.658 3.944) 3.998 2.065 ( 0.000 0.424 8.606) 8.617 2.171 ( -0.000 -0.407 -2.775) 2.804 2.176 ( -0.000 -3.311 -3.127) 4.555 2.285 ( -0.000 -8.402 4.756) 9.655 2.459 ( -0.000 -2.105 -1.462) 2.562 2.517 ( -0.000 -2.291 -1.581) 2.784 2.722 ( -0.000 -0.985 2.278) 2.482 2.808 ( -0.000 -3.370 -2.872) 4.427 2.852 ( -0.000 -2.166 -2.539) 3.337 2.880 ( 0.000 1.385 3.258) 3.540 2.948 ( -0.000 -1.506 4.531) 4.775 3.087 ( -0.000 -0.696 6.319) 6.357 3.106 ( 0.000 1.740 1.091) 2.054 3.173 ( 0.000 3.580 -0.686) 3.645 3.203 ( 0.000 0.643 9.373) 9.395 3.393 ( -0.000 -8.467 3.530) 9.174 3.523 ( -0.000 -3.363 -7.559) 8.273 3.583 ( -0.000 -3.650 -2.461) 4.402 3.715 ( -0.000 -7.492 -4.315) 8.646 3.741 ( -0.000 -2.745 -3.247) 4.251 3.873 ( -0.000 -1.060 3.553) 3.708 3.891 ( 0.000 8.601 0.670) 8.627 4.014 ( 0.000 2.951 -4.913) 5.731 4.111 ( -0.000 -1.500 -2.921) 3.283 4.283 ( -0.000 -0.570 4.406) 4.443 4.321 ( 0.000 1.424 -1.839) 2.326 4.451 ( 0.000 1.404 -0.815) 1.624 4.467 ( 0.000 1.900 -4.377) 4.771 4.620 ( -0.000 -0.251 5.644) 5.650 4.643 ( -0.000 -3.409 0.769) 3.495 4.755 ( -0.000 -1.428 0.236) 1.448 4.827 ( -0.000 -1.336 -0.068) 1.338 4.972 ( -0.000 -0.122 0.175) 0.213 5.009 ( -0.000 -4.347 1.001) 4.461 5.070 ( 0.000 3.756 0.157) 3.759 5.118 ( -0.000 -4.577 0.270) 4.585 5.178 ( 0.000 1.935 0.578) 2.019 5.328 ( 0.000 1.370 -2.106) 2.512 5.329 ( -0.000 -0.694 2.849) 2.932 5.619 ( -0.000 -3.426 -3.754) 5.082 5.702 ( -0.000 -0.976 3.406) 3.543 5.747 ( 0.000 2.017 1.506) 2.517 5.903 ( -0.000 -5.991 3.381) 6.879 6.033 ( -0.000 -5.624 -0.051) 5.625 6.080 ( -0.000 -4.808 1.389) 5.004 6.159 ( -0.000 -3.780 -0.902) 3.886 6.309 ( -0.000 -0.490 1.953) 2.014 6.425 ( -0.000 -0.633 1.424) 1.559 6.443 ( -0.000 -1.668 -1.463) 2.219 6.635 ( 0.000 1.942 2.768) 3.382 6.662 ( 0.000 0.574 -6.706) 6.730 6.885 ( 0.000 1.585 1.303) 2.052 6.903 ( 0.000 3.057 -4.651) 5.566 7.068 ( 0.000 4.366 -5.390) 6.937 7.138 ( 0.000 2.342 2.792) 3.644 7.261 ( 0.000 1.681 -1.028) 1.971 7.513 ( 0.000 1.942 4.653) 5.042 7.724 ( 0.000 2.693 -1.009) 2.876 7.883 ( 0.000 3.702 -0.145) 3.705 7.979 ( 0.000 3.583 -5.236) 6.344 8.205 ( -0.000 -3.684 1.516) 3.984 8.374 ( -0.000 -1.088 -3.361) 3.533 8.478 ( -0.000 -4.977 0.873) 5.053 8.545 ( -0.000 -3.622 -0.776) 3.704 8.583 ( 0.000 4.403 5.329) 6.913 8.904 ( 0.000 8.668 -3.389) 9.307 8.964 ( 0.000 0.195 -0.845) 0.867 9.034 ( 0.000 1.515 -2.516) 2.937 9.754 ( 0.000 1.385 0.268) 1.411 9.773 ( 0.000 1.685 -0.214) 1.698 9.845 ( 0.000 2.693 3.814) 4.669 10.171 ( 0.000 8.970 -5.589) 10.568 10.190 ( 0.000 1.631 0.946) 1.886 10.270 ( 0.000 5.713 -1.001) 5.800 10.463 ( -0.000 -2.420 0.038) 2.421 10.805 ( 0.000 0.696 -7.454) 7.487 11.491 ( -0.000 -3.955 8.763) 9.614 11.976 ( -0.000 -2.722 -6.607) 7.146 13.792 ( 0.000 0.472 0.643) 0.798 13.841 ( 0.000 1.339 -1.440) 1.967 ======================= Grid point 67 (27/48) ======================= q-point: ( 0.29 0.29 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -6.085 -0.000 -5.291) 8.064 1.060 ( 10.079 0.000 -10.655) 14.666 1.394 ( 0.797 0.000 1.531) 1.726 1.443 ( -0.853 -0.000 1.656) 1.863 1.471 ( 5.862 0.000 2.782) 6.489 1.639 ( -0.753 -0.000 3.588) 3.667 1.781 ( 4.492 0.000 -0.711) 4.548 1.795 ( 11.195 0.000 2.666) 11.508 1.897 ( -1.936 -0.000 2.512) 3.171 2.058 ( 1.928 0.000 -2.740) 3.350 2.081 ( -7.455 -0.000 -1.597) 7.624 2.207 ( 2.700 0.000 -6.680) 7.205 2.230 ( -3.174 -0.000 6.377) 7.123 2.268 ( 1.155 0.000 0.420) 1.229 2.441 ( -4.626 -0.000 4.966) 6.787 2.497 ( -2.651 -0.000 5.121) 5.766 2.606 ( -0.776 -0.000 -1.630) 1.805 2.636 ( 0.873 0.000 3.956) 4.051 2.805 ( -9.348 -0.000 -3.245) 9.895 2.907 ( 0.726 0.000 -1.193) 1.397 3.039 ( -5.297 -0.000 1.199) 5.431 3.052 ( -4.911 -0.000 2.261) 5.406 3.211 ( -1.081 -0.000 -6.932) 7.016 3.323 ( 7.888 0.000 -0.254) 7.892 3.376 ( -1.108 -0.000 0.268) 1.140 3.399 ( -3.209 -0.000 -3.746) 4.933 3.537 ( -0.498 -0.000 1.372) 1.460 3.669 ( -2.182 -0.000 3.757) 4.345 3.709 ( -4.334 -0.000 -2.788) 5.154 3.812 ( 5.183 0.000 3.034) 6.006 3.849 ( -4.709 -0.000 2.227) 5.209 3.862 ( 1.388 0.000 -2.502) 2.861 3.996 ( -3.844 -0.000 -2.240) 4.450 4.092 ( 3.835 0.000 3.562) 5.234 4.137 ( -2.427 -0.000 -3.035) 3.886 4.276 ( 4.184 0.000 0.415) 4.205 4.361 ( 1.040 0.000 1.266) 1.638 4.435 ( 2.561 0.000 -0.952) 2.732 4.503 ( -1.989 -0.000 2.695) 3.350 4.642 ( -2.202 -0.000 1.342) 2.579 4.754 ( -0.026 -0.000 -4.842) 4.842 4.905 ( -1.794 -0.000 -5.545) 5.828 4.973 ( 0.319 0.000 -2.366) 2.387 4.990 ( -7.200 -0.000 -2.623) 7.663 5.008 ( -1.517 -0.000 -1.066) 1.854 5.097 ( -0.986 -0.000 -3.219) 3.367 5.283 ( 7.633 0.000 0.708) 7.666 5.286 ( -1.759 -0.000 3.656) 4.057 5.384 ( 3.153 0.000 3.751) 4.900 5.450 ( 3.075 0.000 3.584) 4.722 5.494 ( -0.593 -0.000 2.656) 2.721 5.499 ( 2.740 0.000 5.837) 6.448 5.614 ( 1.697 0.000 0.204) 1.709 5.753 ( -3.018 -0.000 -1.649) 3.439 5.832 ( 1.837 0.000 -0.944) 2.065 5.894 ( -0.720 -0.000 -4.221) 4.282 6.313 ( -1.254 -0.000 3.146) 3.386 6.441 ( -2.774 -0.000 0.433) 2.808 6.481 ( -1.345 -0.000 -1.598) 2.089 6.534 ( -0.898 -0.000 -3.394) 3.511 6.682 ( 0.216 0.000 3.949) 3.955 6.951 ( 0.315 0.000 -0.707) 0.774 7.077 ( 0.408 0.000 2.353) 2.388 7.156 ( 0.892 0.000 -0.105) 0.898 7.296 ( 2.689 0.000 -0.249) 2.701 7.410 ( 1.464 0.000 -1.936) 2.428 7.552 ( 2.358 0.000 2.450) 3.400 7.762 ( 0.053 0.000 -3.680) 3.680 7.904 ( 0.499 0.000 0.136) 0.517 7.945 ( 3.110 0.000 -0.948) 3.251 8.036 ( 0.321 0.000 2.814) 2.832 8.209 ( -1.292 -0.000 -1.692) 2.129 8.460 ( -0.430 -0.000 -0.822) 0.928 8.461 ( -1.499 -0.000 0.048) 1.500 8.633 ( 1.173 0.000 3.248) 3.454 8.798 ( 4.459 0.000 -0.091) 4.460 9.018 ( -1.435 -0.000 0.054) 1.436 9.061 ( -2.269 -0.000 -1.017) 2.486 9.756 ( 2.482 0.000 1.025) 2.685 9.826 ( 0.245 0.000 -0.713) 0.754 10.034 ( 0.021 0.000 2.174) 2.174 10.076 ( 0.005 0.000 -0.420) 0.420 10.265 ( 3.786 0.000 -4.487) 5.871 10.335 ( 9.040 0.000 -0.698) 9.067 10.836 ( -5.908 -0.000 -2.945) 6.601 10.937 ( 12.408 0.000 0.019) 12.408 11.597 ( -3.140 -0.000 6.938) 7.616 11.950 ( -16.832 -0.000 -3.792) 17.254 13.805 ( 0.021 0.000 0.654) 0.655 13.858 ( 1.102 0.000 -0.634) 1.271 ======================= Grid point 68 (28/48) ======================= q-point: (-0.57 0.29 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.520 -0.041 -1.304) 1.405 1.172 ( 2.320 0.597 -9.272) 9.576 1.349 ( -3.209 5.596 0.960) 6.521 1.418 ( -0.692 1.751 1.554) 2.441 1.501 ( -0.421 2.071 4.602) 5.064 1.638 ( 0.437 1.433 2.637) 3.032 1.735 ( -0.927 7.205 4.729) 8.668 1.869 ( -3.959 -2.599 -2.728) 5.466 1.926 ( -0.754 -0.410 -1.552) 1.773 1.981 ( -1.246 2.179 0.438) 2.548 2.114 ( -1.464 -2.060 0.072) 2.528 2.162 ( -4.360 0.363 4.610) 6.355 2.207 ( -2.777 -2.385 -0.815) 3.750 2.273 ( 2.096 -0.660 -4.478) 4.989 2.418 ( 0.756 -1.964 0.917) 2.296 2.474 ( -3.152 -1.925 2.191) 4.295 2.547 ( -6.157 -1.166 -2.276) 6.667 2.657 ( 3.506 2.513 3.304) 5.434 2.733 ( 2.328 -3.797 2.864) 5.295 2.875 ( -3.403 0.911 2.998) 4.626 2.930 ( -6.368 -0.657 0.614) 6.431 2.955 ( -5.154 -1.368 0.250) 5.339 3.199 ( -0.664 -2.671 -4.345) 5.143 3.299 ( 0.597 5.593 -0.797) 5.681 3.378 ( -1.351 -0.368 -4.023) 4.260 3.406 ( -0.845 2.643 -2.280) 3.591 3.549 ( -2.148 2.221 2.472) 3.957 3.587 ( 0.299 -0.863 -0.288) 0.957 3.662 ( -3.981 -1.827 0.454) 4.404 3.732 ( -4.383 1.964 3.077) 5.704 3.841 ( -5.453 -2.999 -1.979) 6.530 3.910 ( -2.264 -1.129 -2.419) 3.501 3.965 ( 6.365 -1.085 -1.479) 6.624 4.079 ( -4.337 -0.989 -1.974) 4.866 4.174 ( 3.864 -0.212 4.376) 5.842 4.346 ( 2.994 -1.392 0.351) 3.320 4.390 ( 0.127 1.242 2.001) 2.359 4.459 ( -0.469 -2.666 0.857) 2.839 4.528 ( 6.818 0.864 0.197) 6.875 4.633 ( -0.824 -3.388 1.586) 3.830 4.751 ( 0.351 1.568 -2.530) 2.997 4.800 ( -4.003 2.281 -4.724) 6.599 4.885 ( -3.576 0.795 0.163) 3.667 4.909 ( -5.174 -0.586 -0.033) 5.207 5.068 ( -0.154 1.529 -1.918) 2.458 5.093 ( 3.011 -1.429 -5.215) 6.190 5.225 ( -2.070 0.721 2.919) 3.650 5.370 ( -0.517 -1.409 -0.676) 1.646 5.419 ( -1.162 -0.637 1.292) 1.851 5.453 ( 3.305 1.456 2.724) 4.524 5.591 ( 4.104 -0.703 1.883) 4.570 5.622 ( 5.456 -0.756 6.206) 8.298 5.702 ( 8.906 -0.882 -0.279) 8.954 5.748 ( 3.243 -1.389 -0.152) 3.531 5.865 ( 2.735 2.062 -2.223) 4.083 5.910 ( 2.209 -1.730 -1.635) 3.247 6.305 ( -0.427 -0.920 2.792) 2.971 6.394 ( -2.590 -0.635 0.528) 2.718 6.439 ( -3.649 -1.795 -1.159) 4.229 6.546 ( 1.325 -0.523 -4.184) 4.420 6.688 ( 0.477 -0.149 3.318) 3.355 6.928 ( -1.679 1.524 -1.400) 2.665 7.052 ( -0.914 2.646 1.928) 3.399 7.168 ( -0.040 -0.414 -0.067) 0.421 7.316 ( 1.133 2.127 -0.118) 2.412 7.388 ( -1.639 1.761 -1.153) 2.668 7.642 ( 4.948 -1.681 1.019) 5.324 7.777 ( 2.025 1.458 -2.653) 3.642 7.905 ( 0.776 2.212 0.756) 2.463 7.965 ( -0.250 -1.195 -0.728) 1.421 8.120 ( 5.686 0.167 -0.220) 5.692 8.195 ( 0.547 -0.794 -1.348) 1.657 8.427 ( -1.569 -0.338 -0.075) 1.607 8.459 ( -2.415 -3.349 -0.352) 4.144 8.676 ( 2.240 -0.615 5.425) 5.901 8.870 ( 1.576 -0.693 1.764) 2.464 8.985 ( -1.398 0.395 0.054) 1.454 9.054 ( 3.962 1.279 -1.610) 4.464 9.802 ( 2.738 1.140 -0.151) 2.969 9.827 ( -0.078 0.066 -0.459) 0.470 9.995 ( -1.096 2.595 2.207) 3.578 10.098 ( -0.232 -2.820 0.830) 2.949 10.301 ( 3.976 5.567 -4.227) 8.041 10.481 ( 4.038 -2.917 -4.624) 6.797 10.711 ( -6.980 0.268 0.880) 7.041 11.073 ( 4.793 10.743 -2.454) 12.016 11.562 ( -3.264 -2.618 3.805) 5.656 11.663 ( -13.929 -7.987 -0.143) 16.057 13.805 ( 0.098 0.100 0.812) 0.824 13.873 ( 0.644 0.279 -0.849) 1.102 ======================= Grid point 69 (29/48) ======================= q-point: (-0.43 0.29 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 4.624 3.137 1.509) 5.788 1.099 ( -5.949 8.999 -1.206) 10.855 1.201 ( -5.576 4.937 -3.428) 8.199 1.338 ( -2.294 6.534 1.491) 7.084 1.416 ( -1.648 4.052 -0.631) 4.419 1.610 ( 1.120 2.269 3.693) 4.476 1.709 ( 0.801 1.737 5.398) 5.727 1.797 ( -5.622 -0.291 -3.998) 6.905 1.856 ( -7.095 -1.251 -0.059) 7.204 1.983 ( 3.212 0.195 0.794) 3.314 2.009 ( -4.153 4.852 2.464) 6.846 2.103 ( -0.467 0.425 3.066) 3.130 2.193 ( -3.656 0.329 -0.748) 3.746 2.270 ( -5.105 0.063 -1.787) 5.409 2.377 ( -2.915 -4.791 -2.598) 6.181 2.414 ( -4.685 -3.169 -0.281) 5.663 2.585 ( 3.973 -1.965 5.902) 7.381 2.729 ( 1.228 -0.303 1.538) 1.992 2.826 ( -0.642 -0.733 -1.886) 2.122 2.843 ( 3.305 -1.161 1.106) 3.673 2.875 ( 3.680 -0.974 2.928) 4.802 2.961 ( 4.089 -2.311 2.396) 5.272 3.216 ( -0.131 1.302 -0.762) 1.515 3.271 ( -1.319 2.876 0.605) 3.222 3.299 ( -5.771 -0.145 -0.705) 5.816 3.348 ( -0.523 0.841 -3.154) 3.306 3.475 ( -4.351 1.795 -0.732) 4.763 3.517 ( -3.549 1.218 -1.172) 3.931 3.627 ( -1.575 2.931 0.447) 3.357 3.679 ( -2.140 -4.112 -1.525) 4.880 3.827 ( 0.395 -3.610 -0.657) 3.691 3.930 ( -2.931 -2.944 -1.345) 4.366 3.985 ( -0.645 -2.021 -2.001) 2.916 4.093 ( 2.211 -3.446 -3.707) 5.523 4.240 ( 1.748 -2.598 1.506) 3.475 4.361 ( -0.179 3.550 2.513) 4.353 4.418 ( 1.619 -1.741 -2.371) 3.357 4.490 ( 1.373 -0.431 0.837) 1.665 4.582 ( -1.356 -0.827 0.843) 1.798 4.669 ( 2.253 1.133 -0.707) 2.619 4.739 ( -0.348 0.850 2.516) 2.679 4.800 ( 3.123 -4.382 -0.490) 5.403 4.820 ( -2.976 0.790 -0.634) 3.144 4.877 ( 1.770 -1.457 0.366) 2.321 5.001 ( -4.404 -1.026 4.433) 6.333 5.162 ( 2.350 0.803 -2.661) 3.640 5.215 ( 1.516 1.279 -2.602) 3.272 5.359 ( -1.579 -0.560 -0.651) 1.798 5.372 ( -1.830 1.026 -1.098) 2.368 5.489 ( -0.848 -3.161 -0.570) 3.322 5.639 ( 2.142 -0.290 3.892) 4.452 5.728 ( 3.057 -3.421 3.345) 5.678 5.827 ( 4.376 2.577 0.887) 5.155 5.851 ( 5.541 -0.396 0.202) 5.559 5.918 ( 1.980 -2.565 -0.435) 3.270 5.999 ( 4.071 -2.523 -1.324) 4.969 6.307 ( -0.750 -0.730 2.200) 2.436 6.370 ( -1.505 -2.046 0.835) 2.674 6.409 ( -1.075 -1.374 -0.741) 1.895 6.583 ( 1.214 -1.800 -4.015) 4.564 6.697 ( 0.297 0.654 2.275) 2.386 6.889 ( -0.469 0.069 -1.910) 1.968 6.998 ( -1.110 3.282 1.527) 3.786 7.164 ( -0.292 0.626 -1.388) 1.550 7.292 ( -0.025 4.145 -0.146) 4.147 7.337 ( -1.405 1.803 -0.551) 2.351 7.704 ( 1.202 3.871 -0.257) 4.061 7.786 ( 2.034 2.009 -1.606) 3.279 7.916 ( 1.541 -0.688 -0.363) 1.726 7.980 ( 0.925 -0.319 -0.927) 1.348 8.154 ( 1.234 1.464 0.891) 2.112 8.272 ( 4.024 -1.867 -3.603) 5.714 8.386 ( -4.842 -2.734 -0.196) 5.564 8.455 ( -3.509 -4.416 -0.615) 5.673 8.711 ( 3.239 3.484 8.352) 9.612 8.883 ( -0.618 -2.253 2.395) 3.346 8.980 ( 1.043 -0.242 0.560) 1.209 9.153 ( 8.686 5.575 -1.802) 10.477 9.813 ( 0.108 1.431 -0.402) 1.491 9.816 ( -0.589 0.917 -0.179) 1.105 9.960 ( 0.776 3.462 1.982) 4.064 10.138 ( 2.317 -1.986 1.378) 3.348 10.324 ( 6.311 5.368 -3.796) 9.114 10.427 ( -8.128 3.073 2.832) 9.139 10.685 ( -1.243 -4.595 -9.379) 10.518 10.857 ( -10.675 8.879 -3.604) 14.345 11.462 ( -4.035 0.731 6.693) 7.849 11.732 ( 0.914 -11.343 -1.275) 11.451 13.806 ( 0.131 0.208 0.784) 0.821 13.874 ( 0.221 0.772 -0.945) 1.240 ======================= Grid point 70 (30/48) ======================= q-point: (-0.29 0.29 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 0.000 15.924 4.352) 16.508 0.887 ( 0.000 5.714 0.006) 5.714 1.017 ( 0.000 8.459 2.869) 8.932 1.311 ( -0.000 -2.185 -1.747) 2.798 1.366 ( 0.000 4.263 -7.800) 8.889 1.588 ( 0.000 11.916 0.846) 11.946 1.629 ( 0.000 6.714 -2.354) 7.115 1.683 ( 0.000 10.260 3.682) 10.900 1.787 ( -0.000 -3.460 6.493) 7.358 1.960 ( -0.000 -1.785 2.542) 3.106 2.051 ( -0.000 -3.134 0.046) 3.134 2.074 ( 0.000 0.483 5.005) 5.028 2.157 ( -0.000 -0.616 -2.968) 3.031 2.205 ( -0.000 -1.080 2.935) 3.127 2.396 ( -0.000 -3.333 -0.185) 3.338 2.430 ( -0.000 -4.912 -2.863) 5.686 2.662 ( -0.000 -3.872 6.371) 7.456 2.732 ( -0.000 -2.914 -2.766) 4.018 2.807 ( -0.000 -1.470 -3.248) 3.565 2.915 ( -0.000 -0.388 1.794) 1.836 2.936 ( 0.000 2.725 3.337) 4.308 3.085 ( -0.000 -0.301 2.829) 2.845 3.156 ( 0.000 0.429 0.764) 0.876 3.209 ( -0.000 -0.307 1.046) 1.090 3.244 ( 0.000 1.728 4.381) 4.709 3.313 ( 0.000 3.050 1.626) 3.456 3.421 ( -0.000 -3.785 -4.972) 6.249 3.524 ( -0.000 -4.092 -0.943) 4.200 3.605 ( 0.000 1.425 -4.451) 4.674 3.677 ( -0.000 -2.910 -5.160) 5.924 3.878 ( -0.000 -0.682 -0.978) 1.193 3.901 ( -0.000 -3.870 2.887) 4.828 4.048 ( -0.000 -4.001 -3.341) 5.212 4.132 ( 0.000 0.953 -4.328) 4.432 4.295 ( -0.000 -3.217 -0.202) 3.223 4.299 ( 0.000 3.844 2.803) 4.757 4.470 ( -0.000 -1.328 -3.749) 3.977 4.474 ( 0.000 0.633 -1.333) 1.476 4.593 ( -0.000 -0.945 0.976) 1.358 4.653 ( 0.000 1.615 5.222) 5.467 4.744 ( 0.000 1.494 -1.296) 1.978 4.781 ( -0.000 -1.637 2.454) 2.950 4.902 ( -0.000 -3.845 0.088) 3.846 4.951 ( -0.000 -1.940 3.857) 4.317 4.975 ( -0.000 -7.155 1.026) 7.228 5.156 ( 0.000 3.230 -1.003) 3.382 5.220 ( 0.000 1.653 -1.172) 2.027 5.327 ( 0.000 0.744 2.367) 2.481 5.360 ( 0.000 0.499 -5.108) 5.132 5.521 ( -0.000 -4.819 -2.086) 5.251 5.673 ( -0.000 -1.720 4.359) 4.686 5.791 ( -0.000 -1.581 2.441) 2.908 5.836 ( 0.000 1.965 1.653) 2.568 5.933 ( -0.000 -1.824 -0.790) 1.988 5.963 ( -0.000 -4.905 1.082) 5.023 6.069 ( -0.000 -3.858 -1.581) 4.170 6.298 ( -0.000 -0.306 2.010) 2.033 6.387 ( -0.000 -2.591 1.286) 2.892 6.419 ( -0.000 -0.670 -1.158) 1.338 6.625 ( -0.000 -2.784 -4.318) 5.138 6.680 ( 0.000 1.787 2.326) 2.933 6.910 ( -0.000 -1.669 -3.488) 3.867 6.946 ( 0.000 3.525 1.556) 3.853 7.142 ( 0.000 2.264 -3.439) 4.117 7.236 ( 0.000 5.155 1.217) 5.296 7.303 ( 0.000 1.985 -0.643) 2.087 7.635 ( 0.000 7.290 1.053) 7.366 7.785 ( 0.000 2.359 -1.803) 2.969 7.940 ( 0.000 0.279 -1.813) 1.835 7.998 ( -0.000 -0.210 -1.438) 1.453 8.160 ( -0.000 -0.025 1.906) 1.906 8.348 ( -0.000 -1.287 -4.370) 4.556 8.364 ( -0.000 -4.518 1.017) 4.631 8.445 ( -0.000 -4.734 -0.989) 4.836 8.698 ( 0.000 5.181 8.617) 10.054 8.908 ( -0.000 -2.435 1.987) 3.143 8.999 ( -0.000 -0.115 0.212) 0.241 9.165 ( 0.000 8.367 -2.850) 8.839 9.788 ( 0.000 1.415 0.223) 1.432 9.805 ( 0.000 1.022 -0.197) 1.041 9.925 ( 0.000 4.075 2.762) 4.922 10.238 ( -0.000 -2.152 1.363) 2.548 10.242 ( 0.000 2.596 2.171) 3.384 10.415 ( 0.000 6.421 -2.056) 6.742 10.519 ( 0.000 6.875 -6.349) 9.358 10.781 ( -0.000 -3.335 -9.679) 10.238 11.424 ( -0.000 -0.889 9.413) 9.455 11.847 ( -0.000 -8.089 -3.565) 8.840 13.804 ( 0.000 0.408 0.666) 0.781 13.866 ( 0.000 1.000 -1.052) 1.451 ======================= Grid point 75 (31/48) ======================= q-point: ( 0.43 -0.57 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 5.425 0.000 0.532) 5.451 1.172 ( -1.833 -0.000 -5.685) 5.973 1.353 ( -2.393 -0.000 2.894) 3.756 1.355 ( -4.179 -0.000 3.402) 5.389 1.529 ( 0.862 0.000 2.379) 2.531 1.593 ( -5.443 -0.000 1.267) 5.588 1.718 ( -10.924 -0.000 2.145) 11.133 1.790 ( -1.759 -0.000 4.861) 5.170 1.801 ( 0.593 0.000 -1.220) 1.356 2.008 ( 0.680 0.000 1.432) 1.586 2.062 ( -0.169 -0.000 -4.332) 4.335 2.161 ( 0.701 0.000 -2.070) 2.185 2.183 ( 0.020 0.000 0.822) 0.822 2.271 ( -1.735 -0.000 -1.879) 2.557 2.294 ( -9.742 -0.000 -2.984) 10.189 2.374 ( -5.954 -0.000 1.411) 6.119 2.562 ( 4.444 0.000 7.394) 8.627 2.747 ( -5.301 -0.000 -0.170) 5.304 2.804 ( 10.037 0.000 3.714) 10.702 2.834 ( -1.705 -0.000 -1.762) 2.452 2.859 ( 7.440 0.000 0.260) 7.444 2.935 ( 2.736 0.000 1.169) 2.975 3.198 ( 1.829 0.000 -2.002) 2.712 3.280 ( -6.436 -0.000 -2.156) 6.787 3.357 ( -2.822 -0.000 -1.942) 3.426 3.380 ( -3.912 -0.000 -2.071) 4.426 3.481 ( -2.842 -0.000 1.911) 3.425 3.571 ( -4.095 -0.000 1.382) 4.322 3.649 ( 0.917 0.000 -0.599) 1.095 3.702 ( 0.567 0.000 3.775) 3.817 3.702 ( -3.378 -0.000 -2.375) 4.130 3.885 ( 1.183 0.000 -2.724) 2.970 4.001 ( -4.165 -0.000 -2.674) 4.949 4.005 ( -2.049 -0.000 -4.037) 4.527 4.199 ( 0.715 0.000 1.752) 1.892 4.386 ( 2.401 0.000 -1.315) 2.738 4.412 ( -0.302 -0.000 1.337) 1.370 4.473 ( 4.119 0.000 1.014) 4.242 4.590 ( 0.895 0.000 3.016) 3.146 4.666 ( 3.765 0.000 -1.172) 3.943 4.701 ( -2.835 -0.000 0.082) 2.837 4.795 ( -1.969 -0.000 -1.525) 2.490 4.831 ( -1.365 -0.000 3.630) 3.879 4.872 ( 1.380 0.000 0.515) 1.473 5.006 ( -5.136 -0.000 3.528) 6.231 5.162 ( 2.895 0.000 -3.497) 4.540 5.232 ( 1.507 0.000 -6.101) 6.284 5.325 ( -0.689 -0.000 -2.018) 2.132 5.408 ( -0.882 -0.000 0.522) 1.025 5.448 ( -3.417 -0.000 0.117) 3.419 5.652 ( 2.983 0.000 0.282) 2.996 5.672 ( 1.993 0.000 7.663) 7.918 5.840 ( 5.004 0.000 0.631) 5.044 5.849 ( 5.721 0.000 2.109) 6.097 5.912 ( 2.224 0.000 -2.305) 3.203 5.967 ( 3.401 0.000 -0.864) 3.509 6.299 ( 0.001 0.000 2.162) 2.162 6.346 ( -1.940 -0.000 1.056) 2.209 6.391 ( -0.035 -0.000 -0.761) 0.762 6.559 ( 0.259 0.000 -3.900) 3.908 6.701 ( 0.900 0.000 2.197) 2.375 6.891 ( -2.635 -0.000 -1.805) 3.193 7.043 ( -1.349 -0.000 1.762) 2.219 7.170 ( 0.451 0.000 -0.966) 1.066 7.342 ( 0.449 0.000 0.036) 0.451 7.356 ( -2.254 -0.000 -0.317) 2.277 7.734 ( 5.090 0.000 -0.722) 5.141 7.824 ( 1.593 0.000 -3.284) 3.650 7.930 ( -0.651 -0.000 0.616) 0.896 7.952 ( 1.168 0.000 0.023) 1.168 8.190 ( 0.579 0.000 -0.351) 0.677 8.239 ( 5.378 0.000 -3.395) 6.360 8.354 ( -5.128 -0.000 -0.306) 5.138 8.396 ( -2.703 -0.000 -0.892) 2.847 8.759 ( 4.600 0.000 8.443) 9.615 8.848 ( -1.683 -0.000 2.542) 3.048 8.982 ( 1.434 0.000 2.412) 2.806 9.218 ( 9.980 0.000 -0.817) 10.014 9.823 ( -0.232 -0.000 -0.207) 0.311 9.835 ( -0.881 -0.000 -0.606) 1.070 10.012 ( 2.289 0.000 0.843) 2.440 10.106 ( 2.870 0.000 1.292) 3.147 10.435 ( 6.042 0.000 -4.768) 7.697 10.439 ( -7.505 -0.000 -2.030) 7.774 10.563 ( -4.656 -0.000 -1.253) 4.822 11.026 ( -17.759 -0.000 -7.020) 19.096 11.519 ( 0.637 0.000 3.726) 3.780 11.522 ( 3.738 0.000 3.084) 4.846 13.808 ( 0.126 0.000 0.900) 0.909 13.883 ( 0.302 0.000 -0.953) 1.000 ======================= Grid point 77 (32/48) ======================= q-point: (-0.43 0.43 0.20) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 0.000 1.521 -0.066) 1.523 1.155 ( -0.000 -0.619 -5.358) 5.394 1.186 ( 0.000 13.147 3.680) 13.653 1.397 ( 0.000 11.188 5.578) 12.501 1.405 ( -0.000 -4.009 0.313) 4.021 1.612 ( -0.000 -0.619 1.169) 1.323 1.636 ( -0.000 -8.481 1.662) 8.642 1.757 ( 0.000 2.430 8.696) 9.029 1.815 ( -0.000 -0.465 -5.531) 5.551 2.042 ( 0.000 3.705 -0.074) 3.706 2.076 ( 0.000 3.686 -0.043) 3.686 2.103 ( 0.000 1.808 0.344) 1.840 2.141 ( -0.000 -0.790 -5.485) 5.541 2.195 ( 0.000 1.621 2.822) 3.254 2.308 ( -0.000 -5.911 -2.462) 6.403 2.323 ( -0.000 -2.598 0.948) 2.765 2.608 ( -0.000 -0.558 10.003) 10.018 2.692 ( -0.000 -0.695 -1.813) 1.941 2.788 ( -0.000 -0.370 -4.135) 4.151 2.927 ( 0.000 0.823 0.738) 1.106 2.985 ( 0.000 1.179 1.720) 2.085 3.068 ( -0.000 -0.848 1.473) 1.700 3.095 ( -0.000 -2.233 3.000) 3.740 3.233 ( -0.000 -1.389 -1.147) 1.801 3.286 ( 0.000 3.429 -0.749) 3.510 3.354 ( -0.000 -1.151 -3.545) 3.727 3.409 ( 0.000 4.963 0.659) 5.006 3.577 ( -0.000 -6.328 -0.646) 6.361 3.588 ( 0.000 7.308 -0.488) 7.324 3.657 ( 0.000 2.388 0.107) 2.391 3.799 ( -0.000 -6.576 -1.749) 6.805 3.874 ( 0.000 3.188 -1.146) 3.388 3.960 ( -0.000 -2.895 -2.709) 3.965 4.025 ( -0.000 -7.438 -3.983) 8.437 4.223 ( -0.000 -2.060 0.411) 2.100 4.389 ( 0.000 1.592 1.453) 2.155 4.431 ( -0.000 -1.569 -3.185) 3.551 4.502 ( 0.000 2.267 -1.319) 2.622 4.597 ( 0.000 0.523 2.718) 2.768 4.667 ( 0.000 0.622 4.037) 4.084 4.724 ( -0.000 -4.259 1.784) 4.618 4.774 ( -0.000 -0.195 -1.494) 1.507 4.835 ( -0.000 -0.557 2.361) 2.426 4.903 ( -0.000 -0.322 0.871) 0.928 4.932 ( 0.000 1.025 4.517) 4.632 5.183 ( -0.000 -0.593 -2.440) 2.511 5.247 ( 0.000 0.716 -6.415) 6.454 5.351 ( -0.000 -0.773 -4.205) 4.276 5.364 ( 0.000 2.430 1.090) 2.663 5.428 ( -0.000 -3.308 -0.378) 3.330 5.665 ( 0.000 1.224 3.977) 4.161 5.720 ( -0.000 -3.286 4.006) 5.181 5.887 ( -0.000 -1.686 1.370) 2.172 5.896 ( 0.000 1.816 2.208) 2.859 5.938 ( 0.000 0.853 -1.872) 2.057 6.002 ( -0.000 -1.780 -1.358) 2.239 6.297 ( 0.000 0.115 1.647) 1.651 6.336 ( -0.000 -1.394 1.762) 2.246 6.408 ( -0.000 -0.274 -1.134) 1.167 6.566 ( -0.000 -1.847 -3.278) 3.762 6.707 ( 0.000 0.628 1.757) 1.866 6.870 ( -0.000 -1.279 -2.135) 2.489 7.017 ( 0.000 2.125 1.665) 2.700 7.173 ( 0.000 0.612 -1.721) 1.826 7.321 ( 0.000 1.997 0.146) 2.002 7.340 ( 0.000 1.059 -0.338) 1.112 7.769 ( 0.000 3.387 -1.559) 3.729 7.827 ( 0.000 1.466 -2.848) 3.203 7.924 ( -0.000 -0.174 0.104) 0.203 7.976 ( -0.000 -1.693 -0.489) 1.762 8.193 ( 0.000 1.899 0.378) 1.936 8.296 ( -0.000 -1.461 0.690) 1.615 8.316 ( -0.000 -1.274 -4.466) 4.644 8.360 ( -0.000 -2.302 -0.912) 2.476 8.783 ( 0.000 2.425 7.229) 7.625 8.849 ( -0.000 -2.476 2.703) 3.666 9.008 ( 0.000 0.746 4.740) 4.798 9.308 ( 0.000 3.531 -0.370) 3.550 9.810 ( 0.000 0.513 0.074) 0.518 9.819 ( 0.000 0.305 -0.161) 0.344 10.023 ( 0.000 4.077 -0.678) 4.133 10.182 ( -0.000 -2.022 1.443) 2.484 10.288 ( 0.000 1.202 3.073) 3.299 10.522 ( 0.000 2.696 -2.705) 3.820 10.563 ( -0.000 -3.303 -7.784) 8.456 10.765 ( 0.000 2.583 -7.386) 7.825 11.474 ( 0.000 5.183 5.772) 7.758 11.648 ( -0.000 -8.889 0.342) 8.895 13.809 ( 0.000 0.084 0.875) 0.879 13.883 ( 0.000 0.452 -0.976) 1.076 ======================= Grid point 102 (33/48) ======================= q-point: ( 0.00 0.00 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 0.000 0.000 18.526) 18.526 0.708 ( 0.000 0.000 18.000) 18.000 0.975 ( 0.000 0.000 8.372) 8.372 1.010 ( 0.000 0.000 -15.838) 15.838 1.073 ( 0.000 0.000 0.056) 0.056 1.247 ( 0.000 0.000 2.804) 2.804 1.298 ( 0.000 0.000 -3.343) 3.343 1.428 ( 0.000 0.000 -18.810) 18.810 1.990 ( 0.000 0.000 6.460) 6.460 2.095 ( 0.000 0.000 -4.879) 4.879 2.095 ( 0.000 0.000 4.212) 4.212 2.159 ( 0.000 0.000 -2.632) 2.632 2.248 ( 0.000 0.000 9.960) 9.960 2.408 ( 0.000 0.000 -6.507) 6.507 2.418 ( 0.000 0.000 -1.540) 1.540 2.440 ( 0.000 0.000 -3.546) 3.546 2.798 ( 0.000 0.000 5.673) 5.673 2.818 ( 0.000 0.000 -1.471) 1.471 2.819 ( 0.000 0.000 -1.805) 1.805 2.894 ( 0.000 0.000 -3.300) 3.300 3.071 ( 0.000 0.000 8.167) 8.167 3.115 ( 0.000 0.000 1.231) 1.231 3.130 ( 0.000 0.000 -0.245) 0.245 3.222 ( 0.000 0.000 -3.753) 3.753 3.391 ( 0.000 0.000 8.461) 8.461 3.395 ( 0.000 0.000 3.192) 3.192 3.627 ( 0.000 0.000 -6.980) 6.980 3.645 ( 0.000 0.000 -7.092) 7.092 3.669 ( 0.000 0.000 3.092) 3.092 3.695 ( 0.000 0.000 3.535) 3.535 3.748 ( 0.000 0.000 -1.508) 1.508 3.833 ( 0.000 0.000 -7.464) 7.464 4.118 ( 0.000 0.000 0.427) 0.427 4.135 ( 0.000 0.000 -0.937) 0.937 4.228 ( 0.000 0.000 5.190) 5.190 4.325 ( 0.000 0.000 -5.137) 5.137 4.376 ( 0.000 0.000 3.074) 3.074 4.414 ( 0.000 0.000 -1.216) 1.216 4.714 ( 0.000 0.000 0.884) 0.884 4.737 ( 0.000 0.000 -1.570) 1.570 4.759 ( 0.000 0.000 0.786) 0.786 4.760 ( 0.000 0.000 1.427) 1.427 4.966 ( 0.000 0.000 -0.117) 0.117 4.991 ( 0.000 0.000 -1.829) 1.829 5.066 ( 0.000 0.000 3.539) 3.539 5.127 ( 0.000 0.000 -2.787) 2.787 5.239 ( 0.000 0.000 4.133) 4.133 5.306 ( 0.000 0.000 -2.777) 2.777 5.424 ( 0.000 0.000 6.205) 6.205 5.551 ( 0.000 0.000 -6.753) 6.753 5.723 ( 0.000 0.000 1.932) 1.932 5.763 ( 0.000 0.000 -2.331) 2.331 6.084 ( 0.000 0.000 1.518) 1.518 6.110 ( 0.000 0.000 -1.126) 1.126 6.174 ( 0.000 0.000 1.544) 1.544 6.197 ( 0.000 0.000 -0.860) 0.860 6.363 ( 0.000 0.000 3.225) 3.225 6.424 ( 0.000 0.000 -3.111) 3.111 6.476 ( 0.000 0.000 1.292) 1.292 6.496 ( 0.000 0.000 -0.853) 0.853 6.680 ( 0.000 0.000 4.209) 4.209 6.763 ( 0.000 0.000 -4.464) 4.464 6.905 ( 0.000 0.000 1.845) 1.845 6.945 ( 0.000 0.000 -2.334) 2.334 7.167 ( 0.000 0.000 2.417) 2.417 7.209 ( 0.000 0.000 -2.011) 2.011 7.675 ( 0.000 0.000 1.023) 1.023 7.677 ( 0.000 0.000 1.467) 1.467 7.764 ( 0.000 0.000 1.339) 1.339 7.812 ( 0.000 0.000 -2.874) 2.874 8.282 ( 0.000 0.000 0.618) 0.618 8.318 ( 0.000 0.000 -3.213) 3.213 8.557 ( 0.000 0.000 0.853) 0.853 8.573 ( 0.000 0.000 -0.829) 0.829 8.598 ( 0.000 0.000 4.582) 4.582 8.666 ( 0.000 0.000 -2.382) 2.382 8.984 ( 0.000 0.000 0.776) 0.776 8.999 ( 0.000 0.000 -0.708) 0.708 9.741 ( 0.000 0.000 0.128) 0.128 9.744 ( 0.000 0.000 -0.121) 0.121 9.880 ( 0.000 0.000 2.605) 2.605 9.930 ( 0.000 0.000 -2.561) 2.561 10.185 ( 0.000 0.000 0.023) 0.023 10.186 ( 0.000 0.000 -0.055) 0.055 10.566 ( 0.000 0.000 4.836) 4.836 10.677 ( 0.000 0.000 -6.872) 6.872 11.708 ( 0.000 0.000 9.036) 9.036 11.864 ( 0.000 0.000 -7.317) 7.317 13.801 ( 0.000 0.000 0.182) 0.182 13.803 ( 0.000 0.000 -0.081) 0.081 ======================= Grid point 103 (34/48) ======================= q-point: ( 0.14 0.00 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( -2.180 -3.647 18.403) 18.887 0.821 ( 8.731 -3.640 13.473) 16.462 1.001 ( -1.164 -0.650 -16.532) 16.586 1.067 ( 6.046 0.580 -9.751) 11.488 1.211 ( 7.100 -5.242 1.709) 8.989 1.267 ( 0.717 -0.827 -3.005) 3.198 1.439 ( 17.564 -6.147 10.164) 21.203 1.629 ( 12.546 -4.556 -8.272) 15.703 1.931 ( -3.827 0.406 3.226) 5.022 1.971 ( -6.281 0.780 -0.034) 6.329 2.150 ( 0.767 0.569 0.099) 0.960 2.173 ( 1.272 0.959 -1.047) 1.906 2.277 ( 2.780 1.514 5.461) 6.312 2.339 ( -1.916 1.908 -0.251) 2.715 2.451 ( 2.372 1.059 -2.072) 3.322 2.492 ( 5.318 0.486 -4.450) 6.951 2.760 ( -3.861 0.482 5.812) 6.994 2.838 ( -1.147 1.258 -2.275) 2.841 2.862 ( 3.391 2.255 -0.094) 4.074 2.892 ( 2.912 1.911 -2.146) 4.091 3.018 ( -2.975 -1.915 9.687) 10.313 3.124 ( -0.382 -0.473 1.925) 2.019 3.155 ( 0.309 -0.747 -0.825) 1.155 3.197 ( -3.017 -2.531 -3.173) 5.057 3.322 ( -1.782 4.147 0.900) 4.602 3.387 ( 0.107 1.538 3.357) 3.694 3.511 ( -4.579 4.401 -0.763) 6.397 3.613 ( -2.021 1.371 -6.847) 7.269 3.672 ( 6.093 5.417 3.509) 8.876 3.755 ( 5.003 3.717 -3.951) 7.379 3.834 ( 2.763 -8.440 3.212) 9.444 3.916 ( 3.244 -4.298 -5.570) 7.747 4.001 ( -3.975 7.309 3.926) 9.200 4.053 ( -3.718 3.588 -1.958) 5.525 4.217 ( -4.894 -5.471 2.129) 7.643 4.277 ( -5.085 -3.257 -3.857) 7.165 4.425 ( 3.605 0.476 1.596) 3.971 4.450 ( 2.129 -0.679 -0.812) 2.377 4.638 ( -6.949 -0.693 2.058) 7.281 4.662 ( -7.432 -2.147 -0.668) 7.765 4.764 ( 2.750 4.072 2.025) 5.314 4.805 ( 2.061 1.481 -1.906) 3.174 4.982 ( 0.683 -0.762 1.823) 2.090 5.023 ( 0.581 0.975 -0.477) 1.231 5.071 ( 1.094 -0.655 0.602) 1.410 5.113 ( 0.034 0.283 -2.624) 2.639 5.222 ( -0.890 0.542 3.853) 3.991 5.278 ( -1.022 -0.424 -1.545) 1.901 5.434 ( 0.224 0.313 4.627) 4.643 5.532 ( -1.878 0.355 -4.843) 5.206 5.706 ( -2.089 -0.068 0.685) 2.200 5.727 ( -2.905 0.780 -1.020) 3.177 5.938 ( -7.370 2.437 1.238) 7.861 5.953 ( -8.854 1.408 -0.215) 8.968 6.101 ( -6.969 2.502 1.240) 7.508 6.118 ( -8.076 2.322 -0.680) 8.431 6.430 ( 2.603 1.696 1.001) 3.264 6.445 ( 1.985 2.172 -0.374) 2.966 6.498 ( 3.039 0.203 2.794) 4.134 6.549 ( 1.345 -0.720 -2.390) 2.835 6.719 ( 2.872 -0.356 3.897) 4.854 6.797 ( 2.227 -1.483 -4.188) 4.970 6.925 ( 2.186 -0.344 0.890) 2.385 6.955 ( 1.158 -2.753 -2.230) 3.728 7.177 ( 0.398 -0.502 1.859) 1.966 7.202 ( 0.196 -2.011 -0.686) 2.134 7.649 ( 1.388 3.215 2.725) 4.437 7.694 ( 0.756 0.267 -1.596) 1.786 7.859 ( 2.502 -3.076 -0.124) 3.967 7.882 ( 3.683 -4.570 -2.668) 6.447 8.227 ( -3.556 1.860 0.873) 4.107 8.262 ( -4.904 0.558 -2.823) 5.686 8.539 ( -2.663 0.039 2.175) 3.438 8.556 ( -0.671 0.801 0.179) 1.060 8.641 ( 2.901 -2.855 0.955) 4.181 8.678 ( -1.779 -6.040 -2.211) 6.674 8.993 ( 1.184 0.652 0.573) 1.468 9.004 ( 0.792 0.576 -0.523) 1.111 9.760 ( 0.967 -0.045 0.331) 1.023 9.767 ( 1.286 -0.461 -0.416) 1.429 9.892 ( 0.692 -2.115 2.880) 3.640 9.932 ( -1.462 -4.970 -1.342) 5.352 10.164 ( -1.742 -2.177 0.557) 2.843 10.181 ( -1.447 -3.822 -1.121) 4.238 10.634 ( 5.386 2.593 4.978) 7.779 10.753 ( 6.157 0.981 -7.657) 9.874 11.726 ( 3.162 1.641 11.236) 11.788 11.939 ( 7.088 2.379 -11.786) 13.957 13.802 ( 0.192 -0.177 0.515) 0.578 13.811 ( 0.205 -0.734 -0.426) 0.873 ======================= Grid point 104 (35/48) ======================= q-point: ( 0.29 0.00 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 0.782 -5.010 8.406) 9.817 0.919 ( -4.339 -1.470 -12.340) 13.163 1.075 ( 8.952 -3.054 3.946) 10.249 1.186 ( 7.769 1.011 -5.495) 9.569 1.355 ( 7.142 -1.994 0.888) 7.468 1.397 ( 6.240 -4.109 -3.120) 8.097 1.742 ( -0.875 -2.090 3.979) 4.579 1.777 ( 0.698 -2.178 0.512) 2.344 1.951 ( 10.014 -3.428 5.276) 11.826 2.017 ( 5.677 -2.001 -1.373) 6.174 2.123 ( -1.468 -2.097 0.796) 2.680 2.179 ( 1.438 -0.344 -3.706) 3.990 2.277 ( 0.987 3.310 3.608) 4.995 2.324 ( 0.328 1.715 1.865) 2.555 2.510 ( 4.412 -0.335 -0.398) 4.443 2.569 ( 3.739 1.974 -2.664) 4.998 2.676 ( -1.435 2.514 4.017) 4.952 2.745 ( -3.114 3.035 -1.543) 4.614 2.844 ( -2.414 0.071 5.095) 5.639 2.915 ( -0.070 0.711 -0.477) 0.859 3.021 ( -1.053 0.963 5.982) 6.150 3.111 ( -1.100 -0.597 -1.652) 2.072 3.152 ( 0.190 -1.055 0.966) 1.443 3.217 ( 2.775 -1.957 -0.778) 3.484 3.307 ( 1.977 1.058 -3.952) 4.543 3.366 ( -2.195 2.684 -6.046) 6.970 3.442 ( 4.274 3.338 5.959) 8.057 3.563 ( 1.213 3.961 -5.652) 7.007 3.768 ( 7.138 1.486 4.297) 8.463 3.814 ( 2.567 2.703 0.832) 3.820 3.920 ( 1.346 1.321 1.788) 2.599 3.942 ( 0.027 -3.779 0.856) 3.875 3.967 ( 0.199 0.576 -2.917) 2.980 3.981 ( -0.470 0.954 -4.020) 4.158 4.202 ( -2.274 -3.557 0.358) 4.237 4.241 ( -2.560 -5.006 -3.168) 6.454 4.439 ( -7.527 -5.186 2.069) 9.372 4.477 ( -1.916 -3.982 -1.325) 4.614 4.536 ( -2.666 1.007 3.187) 4.275 4.588 ( 0.565 -0.420 -2.225) 2.334 4.753 ( 0.390 4.198 1.252) 4.397 4.782 ( 0.346 4.590 -1.049) 4.721 4.963 ( 0.022 3.834 0.461) 3.862 4.996 ( 0.381 4.403 -2.033) 4.865 5.075 ( 0.127 0.887 1.728) 1.947 5.118 ( -0.670 0.893 -2.178) 2.447 5.234 ( 0.886 -2.368 5.012) 5.614 5.315 ( 1.313 -2.950 -2.913) 4.349 5.416 ( -1.865 -0.359 4.056) 4.479 5.480 ( -3.448 -0.747 -1.880) 3.997 5.641 ( -3.809 0.182 1.232) 4.008 5.674 ( -2.559 0.567 -1.845) 3.205 5.808 ( -5.093 1.400 0.838) 5.348 5.827 ( -3.429 2.168 -1.216) 4.235 5.898 ( -10.331 2.043 2.377) 10.796 5.935 ( -8.064 1.697 -1.681) 8.411 6.431 ( 0.354 0.739 1.657) 1.848 6.454 ( 0.658 0.662 -0.950) 1.332 6.519 ( 0.302 1.398 1.392) 1.996 6.550 ( -0.174 0.910 -1.435) 1.708 6.757 ( 1.241 -0.009 4.257) 4.434 6.829 ( 0.755 0.900 -3.349) 3.549 6.987 ( 4.231 -0.598 3.488) 5.516 7.064 ( 5.091 -3.066 -4.276) 7.321 7.194 ( 0.569 -0.367 2.233) 2.333 7.243 ( 0.777 -1.685 -2.377) 3.016 7.652 ( 0.472 -0.940 3.042) 3.219 7.708 ( 0.490 -0.513 -2.632) 2.726 7.908 ( 0.282 -0.948 1.016) 1.418 7.929 ( -0.807 -0.215 -1.185) 1.450 8.152 ( -3.000 0.927 0.320) 3.156 8.173 ( -3.052 0.407 -2.051) 3.700 8.491 ( -2.801 -0.816 2.942) 4.143 8.529 ( -1.797 -0.928 -1.020) 2.265 8.736 ( 2.049 -4.238 -0.388) 4.724 8.745 ( 1.649 -5.436 -1.686) 5.926 9.004 ( 1.160 1.448 0.334) 1.885 9.012 ( 1.836 2.256 -0.545) 2.959 9.767 ( -0.075 -0.396 1.092) 1.164 9.784 ( 0.381 -0.383 -0.812) 0.975 9.955 ( 3.128 -1.248 2.343) 4.103 9.985 ( 1.425 -2.849 -0.913) 3.314 10.194 ( 0.521 -4.720 1.359) 4.940 10.229 ( -0.475 -6.717 -1.939) 7.007 10.667 ( 2.128 2.844 5.231) 6.323 10.800 ( 0.879 2.286 -8.813) 9.147 11.782 ( 4.743 1.825 11.929) 12.966 11.998 ( 3.728 5.112 -11.060) 12.742 13.810 ( 0.253 -0.307 0.803) 0.896 13.825 ( 0.332 -0.738 -0.773) 1.119 ======================= Grid point 105 (36/48) ======================= q-point: ( 0.43 0.00 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 2.920 -1.434 -2.083) 3.863 0.840 ( -4.847 -1.006 -9.399) 10.623 1.230 ( 4.530 -0.499 2.401) 5.151 1.295 ( 3.758 0.089 -3.969) 5.467 1.481 ( 2.345 -1.506 1.485) 3.158 1.508 ( 2.320 -1.672 -1.016) 3.035 1.758 ( 1.798 -1.904 5.142) 5.770 1.793 ( 0.631 -1.740 2.380) 3.015 2.005 ( -1.407 0.746 -0.548) 1.684 2.034 ( -1.703 -0.454 -3.269) 3.714 2.128 ( -1.367 2.871 0.812) 3.282 2.167 ( -3.580 2.282 -2.479) 4.916 2.360 ( 4.521 -2.717 4.296) 6.803 2.363 ( 3.918 -2.079 4.162) 6.083 2.564 ( 0.984 -0.462 1.796) 2.100 2.587 ( -0.258 0.861 -0.474) 1.016 2.701 ( 5.302 1.170 1.473) 5.626 2.729 ( 4.513 3.284 0.102) 5.582 2.800 ( -3.233 -1.414 2.989) 4.625 2.878 ( -4.204 -1.806 -1.425) 4.792 3.001 ( 0.631 0.348 2.336) 2.445 3.091 ( -0.938 -0.485 -4.188) 4.319 3.176 ( 0.765 0.820 2.819) 3.034 3.272 ( -1.352 1.809 -2.642) 3.475 3.289 ( 2.003 -0.066 -2.373) 3.107 3.328 ( -0.208 0.752 -3.794) 3.874 3.545 ( 7.627 -0.120 2.880) 8.153 3.608 ( 4.163 -0.155 -3.244) 5.280 3.780 ( -1.876 2.039 3.225) 4.251 3.813 ( -2.492 0.331 -0.319) 2.534 3.849 ( -4.411 0.269 3.914) 5.903 3.919 ( -2.306 0.838 -2.592) 3.569 4.020 ( 6.464 1.456 0.152) 6.627 4.051 ( 4.548 1.490 -3.036) 5.668 4.200 ( -1.434 -2.855 1.855) 3.695 4.248 ( -4.630 -2.786 -2.694) 6.038 4.405 ( -0.610 -6.495 4.438) 7.890 4.480 ( -1.015 -3.489 -0.896) 3.742 4.527 ( 0.692 0.634 1.833) 2.059 4.612 ( 0.767 1.818 -5.036) 5.409 4.687 ( -1.478 2.126 0.928) 2.750 4.729 ( -1.418 4.283 -3.090) 5.468 4.956 ( 4.448 2.160 0.999) 5.045 4.991 ( 2.678 2.719 -2.323) 4.468 5.065 ( -0.160 0.738 0.647) 0.995 5.079 ( -2.342 0.463 -0.851) 2.534 5.241 ( -1.982 -1.745 2.799) 3.848 5.289 ( -6.409 -2.010 -2.061) 7.025 5.419 ( 1.413 -0.209 3.336) 3.628 5.467 ( 0.726 -0.611 -0.730) 1.198 5.595 ( -1.350 -0.789 2.367) 2.837 5.622 ( -2.558 0.001 0.654) 2.640 5.702 ( -3.132 1.676 2.224) 4.191 5.731 ( -2.541 2.796 -1.155) 3.951 5.795 ( -1.080 0.031 0.456) 1.172 5.831 ( -2.656 -0.420 -3.265) 4.230 6.433 ( 0.207 0.020 2.197) 2.206 6.456 ( -0.054 -0.003 -0.800) 0.802 6.506 ( -0.270 0.346 0.822) 0.932 6.538 ( 0.119 0.823 -1.997) 2.163 6.772 ( 0.309 -0.260 3.199) 3.224 6.823 ( 0.181 0.995 -2.333) 2.543 7.062 ( 2.597 -0.365 5.389) 5.993 7.168 ( 3.035 -1.414 -5.011) 6.026 7.194 ( -0.305 0.331 1.815) 1.869 7.248 ( -1.036 0.004 -3.183) 3.347 7.681 ( 0.383 -2.370 2.168) 3.235 7.709 ( -0.491 0.722 -0.643) 1.084 7.904 ( -0.634 0.235 0.583) 0.893 7.917 ( 0.064 -0.202 -0.699) 0.730 8.104 ( -1.370 0.134 1.468) 2.013 8.140 ( -0.662 0.175 -2.274) 2.375 8.460 ( -1.075 -0.238 3.581) 3.746 8.518 ( -0.607 -0.695 -2.235) 2.418 8.802 ( 0.690 -2.684 -0.478) 2.812 8.811 ( 0.739 -1.496 -1.447) 2.208 9.003 ( 0.419 1.045 0.774) 1.366 9.021 ( 1.066 1.173 -1.145) 1.955 9.771 ( 0.023 -0.326 1.529) 1.564 9.794 ( 0.192 -0.288 -0.921) 0.984 10.005 ( 1.326 -0.171 1.818) 2.257 10.028 ( 0.916 -0.681 -0.828) 1.410 10.261 ( 1.879 -1.762 0.776) 2.690 10.282 ( -1.163 -4.090 -1.432) 4.487 10.668 ( 0.671 1.073 3.456) 3.680 10.769 ( -0.904 1.323 -6.925) 7.108 11.839 ( 2.392 0.437 8.410) 8.755 11.981 ( 0.481 3.077 -6.630) 7.325 13.816 ( 0.116 -0.130 1.030) 1.045 13.836 ( 0.153 -0.309 -1.021) 1.077 ======================= Grid point 110 (37/48) ======================= q-point: ( 0.14 0.14 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 3.104 0.000 11.347) 11.764 0.903 ( -4.073 -0.000 -14.164) 14.738 1.051 ( 13.438 0.000 7.184) 15.238 1.226 ( 9.677 0.000 -8.519) 12.893 1.336 ( 5.960 0.000 0.150) 5.962 1.355 ( 9.769 0.000 -2.160) 10.005 1.717 ( -1.727 -0.000 2.836) 3.320 1.729 ( 9.727 0.000 3.433) 10.315 1.901 ( 5.095 0.000 5.195) 7.276 1.971 ( 7.230 0.000 -1.472) 7.378 2.108 ( -4.460 -0.000 0.156) 4.463 2.174 ( 0.029 0.000 -5.218) 5.219 2.323 ( -1.341 -0.000 3.672) 3.909 2.342 ( 0.878 0.000 3.953) 4.049 2.505 ( 2.881 0.000 -0.402) 2.909 2.593 ( 3.928 0.000 -5.460) 6.726 2.708 ( -1.564 -0.000 5.735) 5.945 2.783 ( -2.779 -0.000 -1.036) 2.965 2.854 ( -4.559 -0.000 7.440) 8.725 2.930 ( -1.609 -0.000 0.875) 1.832 3.038 ( 1.393 0.000 -0.061) 1.395 3.074 ( -4.638 -0.000 -2.873) 5.455 3.154 ( 1.834 0.000 -0.536) 1.911 3.173 ( 3.739 0.000 -0.706) 3.805 3.326 ( 0.851 0.000 -0.257) 0.889 3.402 ( -1.846 -0.000 -4.342) 4.718 3.495 ( 3.055 0.000 5.974) 6.710 3.622 ( 2.004 0.000 -6.222) 6.537 3.802 ( 0.047 0.000 6.141) 6.141 3.856 ( 7.041 0.000 2.778) 7.569 3.878 ( 5.027 0.000 1.527) 5.254 3.919 ( -1.805 -0.000 -4.650) 4.988 3.967 ( -1.880 -0.000 3.547) 4.015 4.051 ( 2.482 0.000 -6.519) 6.976 4.123 ( 0.543 0.000 -0.166) 0.568 4.164 ( -4.112 -0.000 -3.586) 5.456 4.371 ( -10.245 -0.000 2.066) 10.452 4.417 ( -7.551 -0.000 -2.705) 8.021 4.549 ( 0.098 0.000 1.595) 1.598 4.583 ( 2.420 0.000 -1.820) 3.029 4.821 ( -0.598 -0.000 3.026) 3.084 4.845 ( 1.395 0.000 -0.131) 1.401 5.008 ( 2.058 0.000 2.904) 3.559 5.063 ( -0.098 -0.000 2.230) 2.232 5.072 ( 1.307 0.000 -3.984) 4.193 5.110 ( -0.948 -0.000 -2.449) 2.626 5.212 ( -0.610 -0.000 3.445) 3.498 5.271 ( 0.295 0.000 -1.835) 1.859 5.414 ( -1.590 -0.000 3.455) 3.803 5.473 ( -3.334 -0.000 -1.508) 3.660 5.665 ( -3.741 -0.000 -1.072) 3.891 5.666 ( -4.417 -0.000 -0.252) 4.424 5.814 ( -5.169 -0.000 1.063) 5.277 5.841 ( -4.604 -0.000 -1.811) 4.948 5.936 ( -10.985 -0.000 2.114) 11.186 5.965 ( -8.678 -0.000 -0.652) 8.702 6.438 ( -1.551 -0.000 1.861) 2.423 6.458 ( -0.329 -0.000 -0.436) 0.546 6.538 ( -1.777 -0.000 -0.062) 1.778 6.544 ( 0.189 0.000 -0.562) 0.593 6.759 ( 1.217 0.000 5.100) 5.243 6.847 ( 2.507 0.000 -4.042) 4.756 6.994 ( 5.908 0.000 1.708) 6.150 7.024 ( 6.688 0.000 -1.248) 6.804 7.200 ( 1.521 0.000 0.677) 1.665 7.219 ( 3.127 0.000 -1.260) 3.371 7.654 ( -2.021 -0.000 2.831) 3.478 7.702 ( 0.157 0.000 -1.850) 1.857 7.887 ( 1.498 0.000 0.304) 1.528 7.917 ( 0.672 0.000 -2.703) 2.785 8.167 ( -4.594 -0.000 0.010) 4.594 8.185 ( -1.596 -0.000 -1.996) 2.555 8.485 ( -1.907 -0.000 2.274) 2.968 8.519 ( -2.691 -0.000 -1.247) 2.966 8.647 ( 0.884 0.000 1.175) 1.470 8.668 ( 2.223 0.000 -1.102) 2.481 9.026 ( 1.548 0.000 0.665) 1.685 9.043 ( 2.005 0.000 -1.095) 2.285 9.764 ( -0.361 -0.000 1.386) 1.433 9.786 ( 0.611 0.000 -1.098) 1.256 9.942 ( 4.941 0.000 1.306) 5.111 9.952 ( 6.069 0.000 0.372) 6.080 10.130 ( -0.062 -0.000 0.452) 0.457 10.145 ( 0.149 0.000 -1.284) 1.292 10.717 ( 2.534 0.000 4.641) 5.287 10.828 ( 1.104 0.000 -7.431) 7.512 11.802 ( 3.387 0.000 13.398) 13.820 12.057 ( 2.631 0.000 -13.955) 14.200 13.807 ( 0.387 0.000 0.452) 0.595 13.814 ( 0.602 0.000 -0.300) 0.673 ======================= Grid point 111 (38/48) ======================= q-point: ( 0.29 0.14 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 6.736 -0.956 -0.901) 6.863 0.824 ( -3.736 -0.373 -9.328) 10.055 1.280 ( 10.625 3.114 3.836) 11.717 1.361 ( 6.424 3.691 -4.093) 8.464 1.454 ( 5.457 -0.464 3.299) 6.394 1.524 ( 8.341 1.553 -3.892) 9.335 1.708 ( 2.617 -2.103 3.409) 4.784 1.748 ( 0.330 -1.632 0.242) 1.682 2.004 ( -2.930 -0.552 0.193) 2.987 2.019 ( -2.854 -0.517 -1.919) 3.478 2.142 ( 4.458 -2.189 3.760) 6.229 2.191 ( -3.524 0.271 -1.239) 3.745 2.286 ( 0.340 -1.714 3.235) 3.677 2.325 ( 1.482 -0.838 2.414) 2.954 2.555 ( 1.686 -0.151 0.662) 1.817 2.604 ( -1.012 1.075 -0.563) 1.580 2.693 ( -1.898 -1.425 5.514) 6.003 2.755 ( -3.908 -0.496 2.894) 4.888 2.804 ( 1.182 1.875 -0.107) 2.219 2.866 ( -2.728 -0.046 -2.918) 3.995 3.015 ( -0.218 0.703 -1.560) 1.725 3.050 ( -0.133 -2.425 -4.308) 4.945 3.197 ( 2.625 1.402 3.931) 4.930 3.266 ( 3.392 -1.580 1.638) 4.085 3.329 ( -0.934 1.969 -4.735) 5.213 3.351 ( -1.975 0.954 -3.946) 4.515 3.576 ( 5.416 1.472 4.070) 6.933 3.657 ( 2.743 3.200 -3.803) 5.677 3.763 ( -3.682 -2.289 2.885) 5.208 3.809 ( -4.275 -0.382 -1.445) 4.529 3.898 ( -0.998 2.167 5.703) 6.182 3.951 ( -0.861 3.108 0.931) 3.357 4.026 ( 4.379 -1.692 1.359) 4.887 4.075 ( -1.654 -0.975 -3.829) 4.283 4.152 ( -2.193 0.076 1.199) 2.501 4.207 ( 6.860 -0.020 -3.702) 7.796 4.268 ( -0.138 -3.771 0.327) 3.788 4.323 ( 0.820 -6.524 -4.748) 8.110 4.571 ( 0.990 1.076 3.048) 3.381 4.633 ( 1.870 0.314 -3.634) 4.099 4.760 ( -3.933 2.732 3.851) 6.145 4.830 ( -1.348 2.893 -3.032) 4.402 5.003 ( -2.347 0.136 2.008) 3.092 5.038 ( -1.546 1.780 -1.472) 2.779 5.072 ( -2.804 0.569 0.574) 2.918 5.090 ( -0.186 0.930 -1.200) 1.530 5.205 ( 0.374 -1.523 1.302) 2.038 5.248 ( -1.947 -1.062 -2.742) 3.527 5.422 ( 2.070 0.366 3.975) 4.497 5.463 ( 2.078 -0.001 0.588) 2.160 5.578 ( -3.189 -0.457 0.919) 3.350 5.602 ( -3.060 -1.382 -1.050) 3.519 5.725 ( -7.158 0.780 5.588) 9.115 5.774 ( -0.940 -0.444 0.831) 1.331 5.807 ( -3.912 2.317 -2.720) 5.298 5.832 ( -3.027 -0.116 -3.642) 4.737 6.414 ( -1.542 -1.196 2.708) 3.338 6.451 ( -0.392 -0.362 -1.470) 1.564 6.498 ( -2.331 -0.196 0.723) 2.448 6.528 ( -2.094 -0.943 -2.211) 3.188 6.773 ( 0.607 0.277 5.577) 5.617 6.870 ( 1.221 1.658 -4.380) 4.840 7.086 ( 3.944 1.923 3.479) 5.600 7.133 ( 3.672 -1.461 -1.221) 4.136 7.228 ( 2.479 1.623 1.256) 3.218 7.280 ( 3.730 1.816 -3.320) 5.313 7.627 ( -1.081 -1.684 3.790) 4.286 7.700 ( -0.723 -0.933 -3.777) 3.957 7.900 ( -0.039 -0.101 0.556) 0.567 7.912 ( -0.192 -0.694 -0.746) 1.037 8.110 ( -1.583 0.368 2.423) 2.917 8.163 ( -0.366 1.314 -3.126) 3.410 8.461 ( -0.626 0.456 1.611) 1.788 8.490 ( -1.013 -1.299 -1.309) 2.104 8.692 ( 0.941 -4.385 1.945) 4.888 8.730 ( 1.946 -3.616 -1.917) 4.532 9.035 ( 0.002 1.021 0.799) 1.297 9.056 ( 0.061 1.092 -1.434) 1.803 9.765 ( 0.404 -0.106 1.898) 1.944 9.795 ( 0.651 0.166 -1.370) 1.526 10.017 ( 3.113 1.777 2.119) 4.164 10.050 ( 4.030 0.703 -1.290) 4.289 10.177 ( 1.723 -2.877 0.451) 3.384 10.197 ( 4.371 -3.143 -1.332) 5.546 10.752 ( 3.925 3.978 2.207) 6.009 10.817 ( -0.243 1.377 -5.082) 5.271 11.827 ( -1.101 -0.768 11.038) 11.119 12.025 ( -4.926 0.853 -9.861) 11.056 13.815 ( 0.381 -0.002 0.758) 0.848 13.829 ( 0.689 -0.245 -0.704) 1.015 ======================= Grid point 112 (39/48) ======================= q-point: ( 0.43 0.14 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -0.026 0.638 -1.374) 1.515 0.861 ( 6.624 0.743 -8.778) 11.022 1.320 ( 0.439 6.271 1.635) 6.495 1.367 ( 0.149 5.241 -2.893) 5.988 1.526 ( 3.208 2.740 4.232) 5.976 1.599 ( 4.291 5.096 -3.141) 7.365 1.782 ( 0.398 -0.248 5.664) 5.684 1.820 ( 2.785 0.869 2.897) 4.112 1.968 ( -1.427 -2.445 -0.432) 2.864 2.020 ( 0.345 -1.472 -4.357) 4.612 2.071 ( -2.419 -0.526 1.386) 2.837 2.128 ( -0.732 -1.372 -4.183) 4.462 2.362 ( -2.038 -2.831 3.273) 4.783 2.372 ( -0.734 -1.025 4.497) 4.671 2.553 ( -2.922 -1.146 1.547) 3.500 2.559 ( -1.645 -1.317 1.662) 2.684 2.632 ( -7.986 -4.224 0.089) 9.035 2.672 ( -5.211 -1.348 -0.942) 5.465 2.819 ( 2.844 -0.096 3.622) 4.606 2.897 ( 2.881 -0.565 -2.277) 3.715 3.010 ( -0.370 0.763 1.032) 1.336 3.072 ( -0.906 -1.638 -2.526) 3.144 3.188 ( -1.938 0.857 2.189) 3.047 3.253 ( -3.418 0.832 -3.302) 4.824 3.298 ( 0.189 0.776 -1.310) 1.535 3.325 ( -0.105 2.181 -3.254) 3.919 3.611 ( -3.715 2.539 1.570) 4.766 3.628 ( -2.255 0.672 0.216) 2.363 3.741 ( -0.132 -1.518 1.345) 2.032 3.777 ( -0.211 -0.106 -1.673) 1.690 3.874 ( 2.732 1.434 2.846) 4.197 3.896 ( -0.874 -0.399 -0.340) 1.019 3.982 ( -6.138 -1.536 0.925) 6.395 4.049 ( -2.400 0.410 -4.693) 5.287 4.217 ( 4.429 -1.842 4.184) 6.365 4.280 ( 4.813 -0.614 -2.284) 5.363 4.420 ( 6.079 -1.720 2.577) 6.823 4.462 ( 3.541 -4.324 -0.609) 5.622 4.534 ( -1.657 1.783 3.511) 4.273 4.614 ( -1.496 1.649 -5.533) 5.964 4.684 ( -0.566 0.709 1.820) 2.033 4.747 ( -2.388 3.631 -4.589) 6.321 4.943 ( -5.491 0.210 -0.775) 5.549 4.953 ( -4.590 0.255 -1.471) 4.827 5.033 ( -1.615 -2.237 0.156) 2.763 5.048 ( -1.749 -1.048 -1.337) 2.438 5.280 ( 5.764 1.359 2.324) 6.361 5.315 ( 6.369 0.268 -1.222) 6.490 5.436 ( 0.697 1.309 3.455) 3.760 5.485 ( -0.386 0.461 -0.992) 1.160 5.586 ( 2.053 -1.909 3.775) 4.702 5.614 ( 2.653 -1.030 1.989) 3.472 5.645 ( -0.218 -0.800 2.469) 2.604 5.719 ( -1.878 0.227 -3.873) 4.310 5.784 ( 1.414 0.139 1.413) 2.004 5.837 ( 1.948 -0.534 -3.477) 4.021 6.410 ( -1.153 -2.075 3.412) 4.157 6.449 ( -0.842 -0.424 -0.434) 1.038 6.471 ( -1.265 -1.794 -0.789) 2.332 6.498 ( -2.889 -2.006 -2.754) 4.467 6.775 ( -0.030 0.338 4.857) 4.869 6.858 ( 0.283 2.620 -3.789) 4.615 7.094 ( -0.375 2.003 4.391) 4.841 7.170 ( -0.848 -0.612 -2.893) 3.077 7.244 ( 2.790 3.963 1.578) 5.097 7.299 ( 2.410 4.010 -3.374) 5.768 7.660 ( 1.140 -3.119 2.699) 4.279 7.705 ( 0.208 -0.614 -1.993) 2.096 7.899 ( 0.312 0.348 1.287) 1.370 7.928 ( 0.823 0.224 -1.639) 1.848 8.101 ( 0.952 -0.161 2.524) 2.702 8.151 ( 0.566 0.766 -2.542) 2.715 8.458 ( 0.422 -0.533 2.473) 2.565 8.502 ( -0.178 -2.223 -1.957) 2.967 8.753 ( 0.281 -3.741 2.261) 4.380 8.801 ( 2.199 -1.911 -2.329) 3.730 9.009 ( -1.251 0.983 0.653) 1.720 9.027 ( -1.710 0.946 -1.195) 2.291 9.777 ( 0.843 0.266 1.627) 1.851 9.804 ( 0.515 0.346 -1.268) 1.412 10.025 ( 0.406 2.028 3.081) 3.711 10.082 ( 1.776 2.621 -2.865) 4.270 10.230 ( 0.273 -3.057 2.948) 4.256 10.311 ( 4.208 -1.622 -4.774) 6.567 10.747 ( 1.822 6.302 2.705) 7.096 10.821 ( 3.919 5.487 -4.316) 8.006 11.791 ( -5.274 -3.561 6.739) 9.269 11.902 ( -8.520 -3.387 -5.101) 10.492 13.819 ( 0.213 0.144 1.093) 1.123 13.841 ( 0.450 0.108 -1.089) 1.183 ======================= Grid point 113 (40/48) ======================= q-point: (-0.43 0.14 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 3.112 3.408 4.698) 6.586 0.954 ( 5.019 1.517 -10.987) 12.174 1.197 ( -4.887 7.603 2.139) 9.288 1.257 ( -4.514 6.627 -3.418) 8.717 1.457 ( -3.967 7.691 4.695) 9.846 1.547 ( -1.317 8.772 -3.666) 9.598 1.790 ( 1.795 1.605 3.968) 4.641 1.803 ( -0.718 0.062 1.349) 1.529 1.956 ( -3.577 -3.241 1.720) 5.124 2.018 ( -2.668 -1.353 -2.234) 3.734 2.148 ( 2.252 -1.836 -1.970) 3.510 2.161 ( -0.293 -1.937 -2.646) 3.292 2.237 ( -8.627 1.017 5.909) 10.506 2.312 ( -3.933 0.278 1.032) 4.076 2.484 ( -8.005 -2.818 -0.262) 8.490 2.531 ( -4.561 -1.631 -0.888) 4.924 2.608 ( 2.298 -2.964 3.047) 4.832 2.675 ( 4.345 -2.656 -2.591) 5.714 2.855 ( 0.310 0.376 5.048) 5.071 2.910 ( -3.478 -0.506 -0.431) 3.541 2.989 ( -0.194 -1.835 6.206) 6.474 3.064 ( -1.856 -3.519 1.575) 4.279 3.174 ( 1.737 0.127 0.007) 1.742 3.250 ( -0.409 -1.825 -5.136) 5.466 3.268 ( -0.822 0.630 -2.052) 2.299 3.298 ( -0.773 -1.331 -4.775) 5.017 3.453 ( -4.334 5.224 4.750) 8.284 3.560 ( -2.773 3.725 -5.665) 7.325 3.726 ( -6.335 -2.608 2.531) 7.304 3.757 ( -4.783 -2.643 0.054) 5.465 3.887 ( -2.392 -1.638 0.566) 2.954 3.913 ( -0.009 -1.981 -2.341) 3.067 3.982 ( 4.816 -0.261 0.611) 4.861 4.019 ( 1.201 1.367 -2.750) 3.298 4.257 ( 1.184 1.028 3.694) 4.013 4.337 ( 0.939 2.597 -4.219) 5.042 4.454 ( -1.669 -2.919 5.061) 6.076 4.514 ( -1.473 -1.054 0.146) 1.817 4.569 ( 5.891 2.491 2.287) 6.793 4.622 ( 2.738 0.746 -3.871) 4.800 4.684 ( 1.126 0.179 1.491) 1.877 4.735 ( 3.027 0.260 -2.389) 3.865 4.875 ( -1.817 -2.526 -0.853) 3.226 4.893 ( -1.727 -3.148 -1.834) 4.032 5.051 ( 0.623 -1.446 0.118) 1.579 5.067 ( 0.866 -2.696 -1.619) 3.262 5.286 ( -2.853 1.261 4.391) 5.386 5.359 ( -1.850 0.570 -3.321) 3.844 5.437 ( 0.095 1.492 4.130) 4.392 5.487 ( 1.897 -0.340 -0.727) 2.060 5.653 ( 2.851 0.172 1.978) 3.474 5.680 ( 5.264 1.515 -0.181) 5.481 5.739 ( 5.777 -3.360 0.798) 6.731 5.767 ( 4.487 -2.159 -2.223) 5.453 5.854 ( 6.484 -1.882 2.829) 7.321 5.909 ( 5.018 -1.325 -2.577) 5.794 6.402 ( -2.043 -1.668 2.913) 3.929 6.433 ( -2.239 -1.194 -0.408) 2.570 6.465 ( -1.873 -2.936 0.067) 3.483 6.502 ( 0.353 -2.587 -3.128) 4.075 6.764 ( -0.747 0.396 4.115) 4.201 6.834 ( -0.078 1.434 -3.134) 3.448 7.037 ( -2.205 3.239 4.149) 5.707 7.127 ( -2.759 1.971 -5.019) 6.057 7.241 ( 1.628 3.814 2.529) 4.857 7.292 ( 0.834 2.851 -2.569) 3.927 7.690 ( -0.519 1.164 1.474) 1.948 7.716 ( 0.930 0.116 -1.063) 1.417 7.909 ( 0.800 -0.312 1.175) 1.456 7.934 ( 0.913 0.595 -1.349) 1.735 8.139 ( 2.345 -0.269 1.343) 2.716 8.172 ( 2.380 -0.022 -2.189) 3.234 8.484 ( 0.100 -2.126 2.390) 3.200 8.524 ( -0.441 -2.443 -1.492) 2.897 8.772 ( -0.122 0.816 3.844) 3.932 8.850 ( 3.879 3.014 -3.596) 6.088 8.978 ( -1.690 -0.304 0.425) 1.769 8.991 ( -0.694 0.466 -0.762) 1.131 9.785 ( 0.737 1.025 0.955) 1.583 9.803 ( 0.060 0.907 -0.928) 1.300 9.996 ( -0.525 2.414 3.837) 4.563 10.067 ( 1.201 3.873 -3.597) 5.421 10.258 ( 0.473 -0.536 4.654) 4.709 10.366 ( 2.336 3.108 -5.776) 6.963 10.683 ( -2.100 4.814 3.846) 6.510 10.791 ( -1.187 4.346 -6.597) 7.989 11.718 ( -6.607 -3.862 7.525) 10.732 11.842 ( -5.741 -8.461 -5.612) 11.664 13.819 ( 0.062 0.414 1.144) 1.218 13.841 ( 0.106 0.649 -1.190) 1.360 ======================= Grid point 114 (41/48) ======================= q-point: (-0.29 0.14 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 3.181 8.426 10.517) 13.847 0.949 ( -5.118 5.373 2.689) 7.893 1.038 ( -2.654 3.064 -4.387) 5.973 1.098 ( -3.049 5.594 -9.432) 11.382 1.311 ( -1.664 5.097 2.482) 5.909 1.403 ( -1.238 9.699 -5.794) 11.365 1.657 ( -11.957 10.061 6.733) 17.016 1.741 ( -8.213 3.710 -1.212) 9.093 1.923 ( 2.920 0.283 3.438) 4.520 1.971 ( 1.735 0.755 -1.075) 2.176 2.115 ( -3.875 -2.861 2.271) 5.325 2.149 ( -2.127 -0.560 -1.675) 2.764 2.226 ( 0.550 -2.919 4.353) 5.270 2.279 ( -1.110 -2.414 0.131) 2.660 2.403 ( -3.616 -3.402 -1.993) 5.350 2.452 ( -5.501 -2.724 -3.808) 7.224 2.719 ( 3.816 -2.779 4.494) 6.518 2.783 ( 0.398 -3.254 -2.910) 4.384 2.828 ( -3.570 -0.996 0.947) 3.826 2.868 ( 2.463 0.121 -1.482) 2.877 3.035 ( 2.501 -1.377 10.935) 11.301 3.122 ( 3.102 -2.541 4.608) 6.108 3.184 ( -0.395 1.753 1.256) 2.193 3.214 ( -1.329 1.038 1.391) 2.186 3.278 ( 1.225 -0.875 -7.784) 7.928 3.330 ( -1.000 -2.873 -4.016) 5.038 3.415 ( 2.679 -1.447 1.866) 3.571 3.528 ( 0.371 -3.474 -4.581) 5.761 3.585 ( -8.504 -2.409 3.111) 9.370 3.672 ( -7.073 -3.094 -5.055) 9.228 3.900 ( 1.427 -2.032 3.310) 4.138 3.966 ( 2.333 -1.489 -2.877) 3.992 3.994 ( -0.795 2.987 0.946) 3.233 4.033 ( 0.312 2.683 -2.730) 3.840 4.283 ( 3.188 1.105 2.144) 3.998 4.342 ( 2.973 2.109 -2.943) 4.685 4.406 ( -3.878 -1.293 2.314) 4.697 4.464 ( -3.533 0.350 -2.620) 4.412 4.641 ( 2.160 -1.272 3.278) 4.127 4.681 ( 1.692 -1.332 -0.215) 2.164 4.713 ( 3.072 1.918 2.105) 4.189 4.775 ( 2.058 0.161 -3.779) 4.306 4.938 ( 2.956 -5.082 2.015) 6.215 4.977 ( 3.453 -4.575 -0.844) 5.794 5.065 ( -0.418 0.262 1.350) 1.437 5.105 ( -0.185 -0.691 -1.850) 1.984 5.222 ( -1.359 0.456 3.721) 3.988 5.295 ( -2.368 0.679 -3.507) 4.286 5.420 ( -1.396 -0.818 4.834) 5.097 5.510 ( -0.579 -1.857 -4.218) 4.645 5.714 ( 3.857 0.910 2.205) 4.535 5.743 ( 3.984 2.414 -0.701) 4.711 5.864 ( 3.901 -3.266 1.830) 5.407 5.885 ( 5.656 -3.730 -0.445) 6.790 6.016 ( 5.072 -4.445 1.121) 6.837 6.044 ( 5.352 -3.918 -1.620) 6.828 6.382 ( -2.889 -2.269 1.420) 3.938 6.400 ( -1.671 -1.034 -0.658) 2.072 6.472 ( -1.456 -2.323 2.635) 3.802 6.538 ( 0.526 -1.654 -4.133) 4.483 6.738 ( -1.079 1.177 4.491) 4.767 6.825 ( -0.092 0.594 -4.408) 4.448 6.964 ( -1.323 3.244 3.128) 4.697 7.042 ( -2.127 4.053 -5.131) 6.876 7.220 ( 0.491 3.268 2.585) 4.195 7.260 ( -0.433 2.903 -1.646) 3.365 7.643 ( -1.643 2.487 3.281) 4.433 7.709 ( -0.472 1.635 -3.400) 3.802 7.917 ( 0.148 1.284 1.152) 1.731 7.947 ( 0.579 1.007 -1.770) 2.117 8.188 ( 2.451 -1.182 2.107) 3.441 8.238 ( 3.912 -1.095 -3.222) 5.185 8.487 ( -3.068 -3.903 1.928) 5.326 8.527 ( -3.215 -3.429 -1.990) 5.104 8.746 ( 2.195 6.512 6.671) 9.578 8.868 ( 4.667 8.630 -5.973) 11.487 8.968 ( -0.139 -0.961 1.413) 1.714 8.993 ( 0.960 0.049 -1.107) 1.466 9.779 ( 0.070 1.393 0.482) 1.475 9.788 ( -0.295 1.224 -0.486) 1.349 9.966 ( 1.071 3.576 5.224) 6.421 10.062 ( 4.244 5.363 -4.687) 8.291 10.249 ( 0.648 3.921 3.322) 5.180 10.321 ( -0.408 7.122 -3.330) 7.872 10.574 ( -6.361 -0.675 4.716) 7.947 10.709 ( -6.136 -2.345 -9.063) 11.193 11.665 ( -3.508 -3.445 10.149) 11.277 11.841 ( -4.132 -6.115 -8.557) 11.300 13.813 ( -0.032 0.642 0.939) 1.138 13.832 ( -0.029 1.006 -1.070) 1.469 ======================= Grid point 115 (42/48) ======================= q-point: (-0.14 0.14 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 0.000 6.422 15.624) 16.892 0.785 ( 0.000 7.856 12.766) 14.990 0.994 ( -0.000 -0.699 -7.503) 7.535 1.037 ( 0.000 2.982 -15.646) 15.928 1.289 ( 0.000 1.559 -0.231) 1.576 1.307 ( 0.000 18.599 14.723) 23.721 1.340 ( 0.000 5.453 -5.138) 7.492 1.546 ( 0.000 8.221 -9.768) 12.767 1.983 ( -0.000 -0.529 7.410) 7.428 2.040 ( -0.000 -2.722 3.592) 4.507 2.096 ( -0.000 -0.081 -4.804) 4.805 2.109 ( -0.000 -4.051 -3.742) 5.515 2.239 ( -0.000 -0.939 9.361) 9.408 2.343 ( -0.000 -4.853 3.390) 5.920 2.392 ( -0.000 -1.427 -6.138) 6.302 2.431 ( -0.000 -2.389 -5.676) 6.159 2.769 ( -0.000 -3.355 -0.640) 3.416 2.793 ( -0.000 -2.543 -2.903) 3.859 2.814 ( 0.000 0.864 5.711) 5.776 2.904 ( 0.000 0.972 -2.994) 3.148 3.078 ( 0.000 0.199 10.603) 10.605 3.131 ( 0.000 1.539 1.427) 2.099 3.156 ( 0.000 2.056 -1.156) 2.359 3.238 ( -0.000 -2.981 8.427) 8.938 3.295 ( -0.000 -1.124 -8.313) 8.389 3.377 ( -0.000 -2.790 -1.276) 3.068 3.492 ( -0.000 -6.822 6.894) 9.699 3.527 ( -0.000 -5.518 0.076) 5.518 3.627 ( -0.000 -4.861 -5.904) 7.647 3.634 ( -0.000 -5.265 -7.583) 9.231 3.913 ( 0.000 8.587 1.596) 8.734 3.949 ( 0.000 6.127 -2.358) 6.565 3.959 ( -0.000 -5.228 5.011) 7.241 4.045 ( -0.000 -3.832 -4.082) 5.599 4.319 ( 0.000 1.588 1.467) 2.162 4.360 ( -0.000 -1.136 3.830) 3.994 4.375 ( 0.000 2.357 -4.383) 4.977 4.421 ( 0.000 0.268 -2.489) 2.503 4.675 ( -0.000 -3.822 2.610) 4.629 4.721 ( 0.000 1.209 4.570) 4.727 4.730 ( -0.000 -3.208 -2.776) 4.242 4.793 ( 0.000 1.886 -3.135) 3.659 5.001 ( 0.000 2.772 2.769) 3.918 5.039 ( -0.000 -3.486 2.409) 4.237 5.053 ( 0.000 3.567 -2.164) 4.172 5.091 ( -0.000 -3.278 -2.741) 4.273 5.227 ( -0.000 -0.878 3.871) 3.969 5.290 ( -0.000 -1.063 -2.565) 2.776 5.412 ( -0.000 -0.989 5.745) 5.830 5.526 ( -0.000 -2.156 -5.909) 6.290 5.741 ( 0.000 1.222 1.444) 1.892 5.759 ( 0.000 1.206 -0.326) 1.249 5.974 ( -0.000 -6.474 3.429) 7.327 6.020 ( -0.000 -6.090 -1.502) 6.273 6.110 ( -0.000 -5.052 1.620) 5.305 6.138 ( -0.000 -4.586 -1.370) 4.786 6.355 ( -0.000 -0.566 2.774) 2.831 6.406 ( -0.000 -1.086 -2.475) 2.703 6.467 ( -0.000 -0.640 3.071) 3.137 6.544 ( 0.000 0.888 -5.329) 5.403 6.706 ( 0.000 1.931 4.758) 5.135 6.805 ( 0.000 2.331 -5.532) 6.003 6.923 ( 0.000 1.989 2.741) 3.387 6.985 ( 0.000 3.198 -3.778) 4.950 7.190 ( 0.000 2.277 2.600) 3.457 7.233 ( 0.000 1.970 -1.914) 2.747 7.602 ( 0.000 0.396 4.767) 4.784 7.683 ( 0.000 1.028 -3.576) 3.720 7.883 ( 0.000 4.076 0.717) 4.139 7.913 ( 0.000 5.033 -2.302) 5.534 8.240 ( -0.000 -2.393 2.539) 3.489 8.301 ( -0.000 -1.349 -3.927) 4.152 8.500 ( -0.000 -4.535 1.353) 4.733 8.525 ( -0.000 -4.022 -1.294) 4.225 8.693 ( 0.000 7.282 6.148) 9.530 8.806 ( 0.000 10.232 -5.897) 11.810 8.978 ( -0.000 -0.587 1.459) 1.573 9.005 ( 0.000 0.254 -1.329) 1.353 9.760 ( 0.000 1.498 0.402) 1.551 9.768 ( 0.000 1.609 -0.370) 1.651 9.935 ( 0.000 4.525 5.640) 7.231 10.051 ( 0.000 8.238 -6.592) 10.551 10.214 ( 0.000 2.909 1.563) 3.302 10.245 ( 0.000 4.470 -1.596) 4.746 10.525 ( -0.000 -3.351 5.665) 6.582 10.655 ( -0.000 -1.772 -7.953) 8.148 11.669 ( -0.000 -2.984 9.656) 10.106 11.838 ( -0.000 -2.528 -8.250) 8.628 13.805 ( 0.000 0.586 0.746) 0.948 13.820 ( 0.000 1.034 -0.892) 1.365 ======================= Grid point 118 (43/48) ======================= q-point: ( 0.29 0.29 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 0.680 0.000 -0.405) 0.792 0.870 ( 7.732 0.000 -8.233) 11.295 1.417 ( 2.632 0.000 1.299) 2.935 1.444 ( 1.084 0.000 -1.243) 1.649 1.562 ( 5.323 0.000 6.274) 8.228 1.665 ( 3.476 0.000 -3.026) 4.609 1.774 ( 2.856 0.000 1.684) 3.316 1.815 ( 6.302 0.000 -1.154) 6.407 1.949 ( 0.375 0.000 3.475) 3.495 2.014 ( 1.911 0.000 -2.522) 3.164 2.068 ( -7.213 -0.000 0.643) 7.242 2.104 ( -1.864 -0.000 -3.718) 4.159 2.302 ( -0.669 -0.000 3.304) 3.371 2.348 ( -0.039 -0.000 1.939) 1.940 2.532 ( -7.196 -0.000 3.383) 7.952 2.555 ( -5.036 -0.000 0.737) 5.090 2.571 ( -4.392 -0.000 2.070) 4.855 2.656 ( -4.047 -0.000 -2.626) 4.824 2.812 ( -0.807 -0.000 3.599) 3.689 2.887 ( 3.557 0.000 -2.356) 4.266 3.032 ( -0.051 -0.000 -3.247) 3.247 3.032 ( -1.722 -0.000 -1.481) 2.271 3.180 ( -6.025 -0.000 4.533) 7.540 3.282 ( -3.300 -0.000 -5.122) 6.093 3.347 ( 3.173 0.000 -0.303) 3.187 3.360 ( 2.010 0.000 -1.260) 2.372 3.578 ( -2.968 -0.000 2.859) 4.121 3.643 ( -3.649 -0.000 -3.863) 5.314 3.733 ( -0.013 -0.000 3.290) 3.290 3.800 ( 0.923 0.000 -3.753) 3.865 3.899 ( -5.006 -0.000 3.213) 5.948 3.917 ( 1.083 0.000 7.090) 7.172 3.952 ( -5.784 -0.000 -2.517) 6.308 4.049 ( -0.596 -0.000 -6.292) 6.320 4.175 ( 4.994 0.000 4.770) 6.906 4.249 ( 3.225 0.000 -2.841) 4.298 4.404 ( 9.571 0.000 1.835) 9.745 4.419 ( 5.515 0.000 -0.575) 5.545 4.555 ( -4.137 -0.000 3.176) 5.216 4.644 ( -0.126 -0.000 -6.076) 6.077 4.689 ( -3.503 -0.000 4.130) 5.416 4.789 ( -4.622 -0.000 -6.141) 7.686 4.939 ( -1.157 -0.000 0.055) 1.159 4.961 ( -3.450 -0.000 -1.477) 3.752 5.016 ( -4.446 -0.000 0.828) 4.523 5.040 ( -4.392 -0.000 -2.182) 4.904 5.299 ( 7.378 0.000 0.893) 7.432 5.311 ( 4.460 0.000 -0.134) 4.462 5.459 ( 2.519 0.000 2.669) 3.670 5.476 ( -0.212 -0.000 0.285) 0.355 5.571 ( 2.881 0.000 3.279) 4.364 5.583 ( -0.385 -0.000 1.778) 1.820 5.652 ( 0.920 0.000 4.325) 4.422 5.717 ( -2.962 -0.000 -2.257) 3.724 5.803 ( 1.856 0.000 -1.575) 2.435 5.817 ( 0.394 0.000 -3.224) 3.248 6.377 ( -1.329 -0.000 3.511) 3.754 6.439 ( -0.693 -0.000 -2.915) 2.996 6.451 ( -2.589 -0.000 0.702) 2.682 6.476 ( -2.487 -0.000 -2.270) 3.367 6.781 ( -0.091 -0.000 6.159) 6.160 6.891 ( -0.068 -0.000 -5.159) 5.160 7.130 ( -0.190 -0.000 2.222) 2.230 7.152 ( 0.506 0.000 -0.451) 0.678 7.310 ( 3.445 0.000 2.072) 4.020 7.363 ( 2.445 0.000 -3.009) 3.877 7.610 ( 1.314 0.000 3.653) 3.882 7.685 ( 0.616 0.000 -4.228) 4.272 7.909 ( 0.973 0.000 0.537) 1.112 7.925 ( 1.710 0.000 -1.076) 2.021 8.098 ( 0.166 0.000 3.553) 3.557 8.162 ( -0.446 -0.000 -3.182) 3.213 8.452 ( -1.119 -0.000 0.009) 1.119 8.457 ( -1.372 -0.000 -0.398) 1.429 8.709 ( 3.691 0.000 4.389) 5.735 8.777 ( 5.174 0.000 -2.471) 5.733 9.022 ( -1.727 -0.000 0.521) 1.804 9.039 ( -2.120 -0.000 -1.196) 2.435 9.781 ( 1.307 0.000 1.493) 1.984 9.807 ( 0.588 0.000 -1.242) 1.374 10.080 ( 1.177 0.000 0.978) 1.530 10.085 ( 1.208 0.000 2.003) 2.339 10.200 ( 2.108 0.000 -0.521) 2.171 10.271 ( 3.808 0.000 -5.575) 6.751 10.837 ( 1.957 0.000 3.056) 3.629 10.907 ( 8.674 0.000 -3.271) 9.271 11.735 ( -7.366 -0.000 7.247) 10.333 11.858 ( -12.562 -0.000 -5.866) 13.864 13.821 ( 0.326 0.000 1.051) 1.101 13.841 ( 0.740 0.000 -1.038) 1.275 ======================= Grid point 119 (44/48) ======================= q-point: (-0.57 0.29 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 4.323 0.766 4.821) 6.521 0.984 ( 5.087 0.835 -9.896) 11.158 1.382 ( -2.106 7.942 2.346) 8.545 1.420 ( -0.934 6.168 -1.256) 6.364 1.608 ( 0.096 1.259 6.028) 6.159 1.681 ( -0.457 -1.644 0.013) 1.707 1.780 ( -1.658 2.908 -0.094) 3.348 1.805 ( -3.427 -0.032 -2.201) 4.073 1.932 ( -0.335 2.813 2.771) 3.963 2.000 ( -2.557 1.229 -1.892) 3.410 2.081 ( 2.427 -3.623 0.698) 4.417 2.151 ( -0.354 -1.192 -4.726) 4.887 2.219 ( -5.176 -1.207 3.369) 6.293 2.292 ( -5.438 -1.896 -0.901) 5.829 2.425 ( -5.985 -1.501 3.812) 7.253 2.496 ( -4.626 -1.152 -0.925) 4.856 2.553 ( 3.399 -1.762 3.123) 4.940 2.640 ( 4.279 -0.583 -4.637) 6.336 2.826 ( 0.116 -1.924 5.913) 6.219 2.894 ( -4.851 -0.286 -1.679) 5.141 2.955 ( -5.069 -1.086 2.767) 5.876 3.007 ( -2.533 -1.320 1.646) 3.297 3.121 ( 0.726 -2.569 -0.410) 2.700 3.224 ( -1.442 0.116 -7.056) 7.203 3.335 ( -0.428 3.809 0.030) 3.833 3.359 ( -0.727 3.755 -2.243) 4.435 3.586 ( -0.883 0.429 0.685) 1.197 3.596 ( -0.649 1.252 0.858) 1.650 3.673 ( -4.869 -1.185 2.124) 5.442 3.740 ( -5.072 2.070 -3.409) 6.452 3.848 ( -2.874 -1.666 2.641) 4.244 3.876 ( -2.438 -1.090 -1.015) 2.857 3.960 ( 2.274 -1.064 1.524) 2.938 4.021 ( -2.598 -0.691 -3.912) 4.747 4.255 ( 1.342 -0.401 3.860) 4.107 4.319 ( 1.005 -2.359 -2.991) 3.940 4.436 ( 0.717 0.742 3.262) 3.421 4.481 ( -1.394 -1.815 -0.430) 2.328 4.569 ( 6.171 -0.488 4.303) 7.538 4.644 ( 0.268 2.073 -2.105) 2.966 4.694 ( 2.912 -1.399 -1.112) 3.417 4.724 ( -0.350 -0.555 -3.170) 3.237 4.889 ( -2.356 2.728 0.643) 3.662 4.914 ( -3.624 2.869 -0.749) 4.682 5.001 ( 2.680 -2.364 -2.157) 4.174 5.018 ( 1.536 -1.930 -2.491) 3.506 5.294 ( -4.391 0.024 3.253) 5.464 5.343 ( -2.668 -1.236 -2.060) 3.590 5.466 ( -2.105 0.585 3.035) 3.740 5.494 ( -0.305 1.120 0.701) 1.356 5.624 ( 4.346 -1.528 2.018) 5.029 5.670 ( 6.051 -1.968 -2.286) 6.761 5.725 ( 7.109 1.435 3.126) 7.898 5.756 ( 6.288 -0.358 0.092) 6.298 5.835 ( 3.317 0.573 0.347) 3.384 5.873 ( 3.747 -1.531 -2.397) 4.704 6.365 ( -1.284 -1.312 3.196) 3.686 6.407 ( -2.524 -0.731 -0.096) 2.630 6.415 ( -2.212 -1.317 -0.177) 2.580 6.464 ( 0.579 -0.713 -4.066) 4.169 6.771 ( -0.702 0.178 5.233) 5.283 6.868 ( -1.550 1.037 -4.671) 5.030 7.102 ( -1.309 2.071 2.958) 3.841 7.150 ( -0.945 0.184 -1.942) 2.168 7.327 ( 1.015 2.888 1.370) 3.354 7.360 ( -0.371 2.332 -1.805) 2.972 7.671 ( 3.184 -1.437 2.114) 4.083 7.720 ( 2.183 -0.225 -3.046) 3.754 7.923 ( 0.899 1.302 1.143) 1.952 7.946 ( 0.584 0.078 -1.262) 1.393 8.131 ( 2.875 -0.483 1.440) 3.252 8.165 ( 0.919 -0.409 -1.897) 2.147 8.428 ( -2.331 -1.691 0.454) 2.916 8.444 ( -2.330 -2.977 -1.114) 3.941 8.799 ( 5.824 1.006 6.555) 8.826 8.881 ( 4.771 0.206 -1.582) 5.030 8.989 ( -0.737 0.764 0.612) 1.226 9.015 ( 1.926 1.059 -2.151) 3.076 9.804 ( 1.316 0.591 0.395) 1.496 9.815 ( 0.358 0.211 -0.705) 0.818 10.056 ( -0.317 2.834 4.106) 4.999 10.115 ( 0.378 -0.761 -0.528) 1.000 10.236 ( 2.505 0.992 -0.151) 2.698 10.335 ( 1.670 -3.792 -8.717) 9.652 10.813 ( -3.490 4.712 8.474) 10.305 10.975 ( 0.229 7.760 -7.737) 10.960 11.629 ( -5.713 -3.469 2.823) 7.256 11.659 ( -8.977 -5.869 -0.596) 10.742 13.826 ( 0.245 0.170 1.326) 1.359 13.852 ( 0.450 0.244 -1.348) 1.442 ======================= Grid point 120 (45/48) ======================= q-point: (-0.43 0.29 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 4.600 1.823 5.297) 7.248 1.031 ( 1.242 1.933 -6.377) 6.779 1.193 ( -5.661 10.474 3.313) 12.359 1.285 ( -1.848 9.808 -5.500) 11.396 1.493 ( -4.933 9.520 7.158) 12.891 1.625 ( -2.611 8.714 -5.018) 10.389 1.720 ( -4.121 -3.828 2.195) 6.038 1.779 ( -1.902 -1.244 -1.722) 2.851 1.920 ( 0.133 -1.918 4.549) 4.939 1.970 ( 1.695 -0.879 -0.681) 2.028 2.090 ( -3.509 0.533 3.420) 4.928 2.134 ( -3.120 -0.303 0.678) 3.207 2.188 ( 1.817 0.240 -0.671) 1.952 2.239 ( -3.111 -1.825 -1.706) 3.990 2.319 ( -5.603 -3.179 1.090) 6.533 2.399 ( -6.352 -1.617 -3.345) 7.359 2.676 ( 3.850 -0.716 3.128) 5.012 2.730 ( -0.799 -1.153 -2.713) 3.054 2.805 ( -2.700 -1.206 1.914) 3.523 2.849 ( 4.275 -1.949 -1.435) 4.913 2.974 ( 4.027 -3.063 7.792) 9.291 3.041 ( 2.886 -3.204 3.463) 5.530 3.189 ( 1.627 -2.486 -1.942) 3.550 3.238 ( 0.279 -2.860 -5.306) 6.034 3.274 ( -1.805 2.799 -0.273) 3.342 3.291 ( -0.943 3.365 -1.577) 3.834 3.485 ( -0.371 6.320 2.375) 6.762 3.529 ( -8.123 0.617 1.347) 8.257 3.588 ( -2.916 3.506 -2.633) 5.266 3.630 ( -6.305 -0.484 -3.622) 7.287 3.847 ( 0.504 -3.292 2.705) 4.291 3.904 ( 1.662 -3.782 -2.541) 4.850 3.968 ( -3.026 -3.181 1.667) 4.697 4.026 ( -0.312 -3.787 -3.574) 5.216 4.277 ( 0.920 -1.627 2.810) 3.374 4.345 ( 1.123 -1.624 -4.048) 4.504 4.421 ( -1.740 2.395 2.848) 4.108 4.472 ( -1.950 0.426 -2.265) 3.019 4.629 ( 1.609 0.796 3.234) 3.699 4.670 ( 3.107 0.367 -0.458) 3.162 4.764 ( 2.295 -0.751 0.433) 2.454 4.789 ( 0.140 -1.740 -1.646) 2.400 4.825 ( 1.810 0.167 3.378) 3.836 4.885 ( 3.200 -1.205 -1.311) 3.662 5.056 ( 0.309 -1.304 1.383) 1.925 5.095 ( 3.414 -0.646 -3.144) 4.686 5.215 ( -3.466 -0.993 2.740) 4.529 5.289 ( -3.855 -1.233 -4.431) 6.001 5.413 ( -2.423 0.347 3.014) 3.883 5.464 ( -2.349 -1.685 -2.164) 3.612 5.714 ( 3.415 -1.352 4.053) 5.470 5.773 ( 3.738 -1.486 -1.013) 4.148 5.834 ( 4.880 1.832 1.546) 5.437 5.857 ( 4.897 1.101 -0.258) 5.026 5.927 ( 3.383 -3.115 1.484) 4.832 5.965 ( 3.409 -2.577 -2.177) 4.796 6.350 ( -1.356 -0.840 2.023) 2.576 6.380 ( -0.923 -0.801 -1.021) 1.593 6.415 ( -0.529 -2.218 2.903) 3.692 6.494 ( 0.825 -1.842 -4.980) 5.373 6.756 ( -0.557 0.386 3.921) 3.979 6.833 ( -0.970 0.220 -3.902) 4.026 7.045 ( -1.278 3.376 3.351) 4.925 7.114 ( -1.313 2.260 -3.667) 4.503 7.301 ( 0.117 3.364 1.002) 3.512 7.322 ( -0.737 2.328 -1.034) 2.652 7.710 ( 0.761 2.272 1.072) 2.625 7.744 ( 1.123 1.313 -2.421) 2.974 7.927 ( 0.872 0.307 1.348) 1.635 7.956 ( 0.846 0.138 -1.588) 1.804 8.178 ( 2.114 0.077 1.600) 2.652 8.215 ( 3.134 -1.126 -2.455) 4.137 8.396 ( -4.205 -3.458 1.247) 5.585 8.428 ( -4.199 -4.293 -1.893) 6.296 8.859 ( 2.421 2.084 6.051) 6.842 8.914 ( -0.538 -1.596 -0.108) 1.687 9.010 ( 5.091 3.817 3.279) 7.159 9.094 ( 8.716 6.846 -4.522) 11.970 9.808 ( 0.150 1.063 -0.015) 1.074 9.812 ( -0.181 0.781 -0.281) 0.850 10.031 ( 0.888 2.073 5.521) 5.964 10.134 ( 2.749 0.526 -3.729) 4.662 10.287 ( 4.067 0.772 2.328) 4.750 10.396 ( 0.096 -1.321 -7.155) 7.277 10.624 ( -9.698 3.004 4.663) 11.172 10.750 ( -11.879 6.967 -7.179) 15.531 11.591 ( -1.833 -2.728 6.385) 7.182 11.686 ( -0.188 -7.010 -3.747) 7.951 13.826 ( 0.125 0.434 1.298) 1.374 13.852 ( 0.148 0.679 -1.386) 1.551 ======================= Grid point 121 (46/48) ======================= q-point: (-0.29 0.29 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.000 3.041 4.285) 5.255 0.979 ( 0.000 13.581 8.791) 16.178 1.014 ( 0.000 2.741 -3.488) 4.436 1.175 ( 0.000 9.061 -11.428) 14.584 1.351 ( 0.000 5.294 6.145) 8.111 1.500 ( 0.000 7.697 -8.670) 11.594 1.655 ( 0.000 6.814 4.985) 8.443 1.719 ( 0.000 7.493 -0.871) 7.544 1.967 ( -0.000 -1.332 8.640) 8.742 2.012 ( -0.000 -1.601 2.166) 2.694 2.043 ( 0.000 1.115 -0.595) 1.263 2.077 ( -0.000 -1.902 -3.914) 4.352 2.207 ( -0.000 -1.736 7.528) 7.725 2.244 ( -0.000 -2.685 2.885) 3.941 2.338 ( -0.000 -5.044 -6.140) 7.946 2.346 ( -0.000 -2.494 -5.757) 6.274 2.696 ( -0.000 -2.630 -0.162) 2.635 2.734 ( -0.000 -2.184 -3.788) 4.373 2.813 ( -0.000 -0.883 7.851) 7.901 2.920 ( -0.000 -0.158 -2.798) 2.802 3.059 ( -0.000 -1.595 8.921) 9.062 3.140 ( -0.000 -3.170 3.024) 4.382 3.176 ( 0.000 1.528 1.235) 1.965 3.200 ( 0.000 1.669 -1.284) 2.106 3.291 ( -0.000 -2.888 -3.467) 4.512 3.324 ( -0.000 -2.101 -4.391) 4.868 3.400 ( -0.000 -0.668 7.015) 7.046 3.464 ( 0.000 1.703 0.534) 1.785 3.541 ( 0.000 0.724 -4.011) 4.076 3.547 ( -0.000 -2.129 -8.087) 8.362 3.895 ( -0.000 -2.444 3.159) 3.994 3.968 ( -0.000 -2.726 4.125) 4.944 3.974 ( -0.000 -3.226 -4.481) 5.521 4.049 ( -0.000 -0.597 -4.449) 4.489 4.314 ( -0.000 -1.779 2.537) 3.099 4.362 ( 0.000 2.526 3.799) 4.562 4.385 ( -0.000 -1.239 -4.666) 4.828 4.430 ( 0.000 1.093 -3.200) 3.381 4.632 ( 0.000 0.110 2.976) 2.978 4.695 ( 0.000 0.640 -3.457) 3.516 4.752 ( 0.000 1.169 4.457) 4.607 4.801 ( -0.000 -0.628 -0.748) 0.977 4.924 ( -0.000 -5.486 2.677) 6.104 4.980 ( -0.000 -5.243 -1.698) 5.511 5.039 ( 0.000 0.247 4.921) 4.927 5.117 ( 0.000 1.703 -3.205) 3.630 5.209 ( -0.000 -1.294 1.006) 1.639 5.264 ( -0.000 -1.103 -4.447) 4.582 5.390 ( -0.000 -0.701 4.054) 4.114 5.465 ( -0.000 -2.836 -3.721) 4.678 5.762 ( -0.000 -0.373 4.377) 4.393 5.815 ( 0.000 2.026 -0.802) 2.179 5.873 ( -0.000 -1.883 2.310) 2.980 5.911 ( -0.000 -1.910 -1.575) 2.476 5.992 ( -0.000 -4.648 1.959) 5.044 6.032 ( -0.000 -4.177 -2.184) 4.713 6.343 ( -0.000 -0.473 2.570) 2.613 6.387 ( -0.000 -0.585 -2.118) 2.197 6.432 ( -0.000 -2.176 3.727) 4.316 6.524 ( -0.000 -1.974 -5.787) 6.115 6.742 ( 0.000 1.043 4.188) 4.316 6.829 ( -0.000 -0.121 -4.828) 4.829 6.992 ( 0.000 3.729 3.366) 5.023 7.066 ( 0.000 3.572 -4.301) 5.591 7.262 ( 0.000 3.628 1.422) 3.897 7.287 ( 0.000 2.564 -1.144) 2.807 7.670 ( 0.000 4.422 2.690) 5.175 7.730 ( 0.000 2.486 -3.560) 4.342 7.933 ( 0.000 0.615 1.062) 1.227 7.965 ( 0.000 0.430 -1.981) 2.027 8.206 ( -0.000 -0.504 3.037) 3.079 8.271 ( -0.000 -1.213 -3.828) 4.015 8.389 ( -0.000 -4.665 1.608) 4.934 8.420 ( -0.000 -4.748 -1.591) 5.008 8.851 ( 0.000 4.191 6.886) 8.061 8.927 ( -0.000 -1.380 -1.015) 1.713 9.015 ( 0.000 4.471 2.170) 4.970 9.088 ( 0.000 9.688 -4.936) 10.873 9.793 ( 0.000 1.253 0.332) 1.296 9.800 ( 0.000 1.103 -0.318) 1.148 10.026 ( 0.000 2.580 7.899) 8.309 10.188 ( 0.000 2.041 -7.714) 7.979 10.296 ( 0.000 3.889 3.451) 5.199 10.362 ( 0.000 5.341 -3.379) 6.320 10.475 ( 0.000 0.295 3.527) 3.540 10.602 ( -0.000 -2.340 -8.884) 9.186 11.602 ( -0.000 -2.509 9.069) 9.409 11.750 ( -0.000 -5.014 -6.687) 8.358 13.821 ( 0.000 0.659 1.103) 1.285 13.843 ( 0.000 0.968 -1.281) 1.606 ======================= Grid point 126 (47/48) ======================= q-point: ( 0.43 -0.57 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 4.162 0.000 4.803) 6.356 1.046 ( 1.264 0.000 -7.153) 7.264 1.409 ( -2.744 -0.000 2.492) 3.707 1.416 ( -3.833 -0.000 2.138) 4.389 1.570 ( 0.090 0.000 1.774) 1.776 1.600 ( -1.732 -0.000 -0.976) 1.988 1.773 ( -10.462 -0.000 3.185) 10.936 1.790 ( -5.927 -0.000 0.202) 5.930 1.847 ( 2.583 0.000 2.002) 3.268 1.943 ( 0.149 0.000 -7.281) 7.283 2.078 ( 1.357 0.000 5.917) 6.071 2.152 ( 0.408 0.000 0.731) 0.837 2.200 ( 0.330 0.000 -4.904) 4.915 2.204 ( -3.432 -0.000 -2.409) 4.193 2.290 ( -7.046 -0.000 5.660) 9.038 2.381 ( -6.170 -0.000 -2.084) 6.513 2.671 ( 5.924 0.000 3.769) 7.022 2.721 ( -4.330 -0.000 -2.358) 4.931 2.791 ( -1.663 -0.000 -0.589) 1.764 2.816 ( 6.548 0.000 -2.638) 7.059 2.932 ( 5.726 0.000 7.625) 9.535 3.003 ( 2.061 0.000 2.301) 3.089 3.156 ( 3.493 0.000 -1.524) 3.811 3.205 ( -0.787 -0.000 -5.110) 5.171 3.319 ( -3.335 -0.000 -0.652) 3.398 3.341 ( -4.608 -0.000 -2.081) 5.056 3.545 ( -4.674 -0.000 4.079) 6.204 3.590 ( -3.991 -0.000 -0.087) 3.992 3.627 ( 0.302 0.000 -0.589) 0.662 3.649 ( -3.287 -0.000 -2.787) 4.310 3.792 ( -1.257 -0.000 4.278) 4.459 3.838 ( 0.351 0.000 -1.770) 1.805 3.936 ( -3.038 -0.000 -2.368) 3.852 3.946 ( -4.182 -0.000 -2.726) 4.992 4.245 ( -0.317 -0.000 3.444) 3.458 4.325 ( 1.068 0.000 -4.545) 4.669 4.446 ( -1.126 -0.000 2.003) 2.297 4.476 ( 0.964 0.000 -0.881) 1.306 4.658 ( 2.868 0.000 4.224) 5.106 4.687 ( 2.522 0.000 2.485) 3.541 4.710 ( 2.660 0.000 -0.109) 2.662 4.744 ( 0.967 0.000 -3.786) 3.907 4.883 ( -0.338 -0.000 1.854) 1.885 4.893 ( 0.020 0.000 0.948) 0.949 5.028 ( 1.279 0.000 0.093) 1.283 5.079 ( 4.119 0.000 -4.681) 6.236 5.200 ( -4.427 -0.000 2.558) 5.113 5.267 ( -3.455 -0.000 -3.809) 5.143 5.424 ( -2.272 -0.000 1.029) 2.494 5.442 ( -3.858 -0.000 -0.742) 3.929 5.692 ( 3.227 0.000 3.591) 4.828 5.750 ( 3.320 0.000 -0.877) 3.434 5.862 ( 5.312 0.000 1.395) 5.492 5.873 ( 5.760 0.000 0.240) 5.765 5.894 ( 2.687 0.000 1.659) 3.159 5.940 ( 3.189 0.000 -2.091) 3.814 6.340 ( -0.655 -0.000 1.871) 1.982 6.370 ( -0.319 -0.000 -1.415) 1.451 6.388 ( -0.457 -0.000 3.616) 3.644 6.472 ( 0.526 0.000 -4.990) 5.018 6.759 ( -0.510 -0.000 3.877) 3.910 6.835 ( -2.090 -0.000 -3.900) 4.424 7.088 ( -1.355 -0.000 2.863) 3.167 7.139 ( -0.563 -0.000 -2.354) 2.420 7.344 ( -0.357 -0.000 0.189) 0.404 7.349 ( -1.398 -0.000 -0.345) 1.440 7.729 ( 3.064 0.000 0.526) 3.109 7.761 ( 1.724 0.000 -2.865) 3.343 7.943 ( -0.134 -0.000 0.672) 0.685 7.951 ( 0.724 0.000 -0.211) 0.754 8.184 ( 1.782 0.000 -0.116) 1.786 8.194 ( 3.770 0.000 -1.336) 4.000 8.356 ( -4.031 -0.000 0.622) 4.079 8.375 ( -3.437 -0.000 -1.240) 3.654 8.875 ( 0.590 0.000 2.987) 3.045 8.887 ( -1.325 -0.000 1.134) 1.744 9.071 ( 8.452 0.000 6.715) 10.795 9.178 ( 10.971 0.000 -3.918) 11.649 9.819 ( -0.062 -0.000 -0.110) 0.126 9.823 ( -0.085 -0.000 -0.507) 0.515 10.056 ( -0.891 -0.000 4.024) 4.121 10.122 ( 1.303 0.000 -0.938) 1.605 10.322 ( 1.754 0.000 -4.871) 5.177 10.338 ( 6.565 0.000 -4.683) 8.064 10.669 ( -13.482 -0.000 9.318) 16.389 10.859 ( -16.254 -0.000 -10.225) 19.203 11.573 ( 2.022 0.000 1.803) 2.709 11.575 ( 1.062 0.000 1.656) 1.967 13.831 ( 0.173 0.000 1.475) 1.485 13.860 ( 0.238 0.000 -1.508) 1.526 ======================= Grid point 128 (48/48) ======================= q-point: (-0.43 0.43 0.40) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.000 0.776 3.267) 3.358 1.049 ( 0.000 0.251 -5.585) 5.591 1.276 ( 0.000 11.823 5.718) 13.134 1.377 ( 0.000 5.930 -4.086) 7.202 1.521 ( 0.000 8.412 7.038) 10.968 1.625 ( 0.000 1.355 -3.199) 3.474 1.644 ( -0.000 -4.205 3.229) 5.302 1.724 ( -0.000 -4.255 -4.575) 6.248 1.915 ( -0.000 -1.932 6.457) 6.740 2.021 ( -0.000 -2.671 -5.777) 6.365 2.055 ( 0.000 2.262 1.462) 2.693 2.078 ( 0.000 1.094 -0.380) 1.158 2.176 ( -0.000 -0.739 6.854) 6.893 2.224 ( 0.000 0.069 1.626) 1.628 2.270 ( -0.000 -0.846 -2.494) 2.634 2.300 ( -0.000 -1.233 -4.297) 4.470 2.663 ( -0.000 -0.475 -0.225) 0.526 2.704 ( -0.000 -0.620 -4.119) 4.165 2.793 ( -0.000 -0.522 8.732) 8.748 2.906 ( -0.000 -0.537 -3.008) 3.056 3.042 ( 0.000 0.055 2.895) 2.896 3.082 ( -0.000 -1.779 -0.461) 1.837 3.164 ( -0.000 -1.108 4.146) 4.292 3.228 ( -0.000 -1.452 1.216) 1.894 3.241 ( 0.000 1.130 -3.742) 3.909 3.280 ( -0.000 -1.337 -3.782) 4.011 3.455 ( 0.000 4.140 4.030) 5.778 3.535 ( -0.000 -0.188 -3.795) 3.799 3.576 ( 0.000 6.390 0.520) 6.411 3.624 ( 0.000 3.465 -3.607) 5.001 3.818 ( -0.000 -3.852 3.664) 5.316 3.879 ( -0.000 -2.363 2.039) 3.121 3.895 ( -0.000 -3.183 -4.051) 5.152 3.942 ( -0.000 -6.188 -4.305) 7.538 4.259 ( -0.000 -2.129 3.562) 4.150 4.346 ( -0.000 -1.530 -5.284) 5.501 4.425 ( 0.000 1.438 2.281) 2.696 4.468 ( 0.000 1.734 -2.186) 2.790 4.661 ( 0.000 1.687 3.890) 4.240 4.730 ( 0.000 1.317 -3.191) 3.452 4.734 ( -0.000 -1.586 3.345) 3.703 4.771 ( -0.000 -2.213 0.596) 2.291 4.873 ( 0.000 1.519 2.653) 3.057 4.916 ( -0.000 -1.343 -0.612) 1.476 5.029 ( -0.000 -0.468 5.312) 5.333 5.120 ( -0.000 -0.930 -4.266) 4.366 5.172 ( -0.000 -1.302 -0.051) 1.303 5.244 ( -0.000 -0.652 -6.237) 6.271 5.389 ( 0.000 0.630 1.515) 1.641 5.415 ( -0.000 -1.629 -1.088) 1.959 5.730 ( -0.000 -1.277 4.105) 4.299 5.789 ( -0.000 -1.492 -0.315) 1.525 5.904 ( 0.000 1.861 0.980) 2.103 5.923 ( -0.000 -1.499 2.332) 2.772 5.929 ( 0.000 1.255 -0.304) 1.292 5.967 ( -0.000 -1.517 -2.277) 2.736 6.336 ( -0.000 -0.127 2.332) 2.335 6.378 ( -0.000 -0.250 -2.028) 2.043 6.391 ( -0.000 -1.118 4.125) 4.274 6.483 ( -0.000 -1.256 -5.243) 5.391 6.754 ( 0.000 0.163 3.106) 3.111 6.816 ( -0.000 -0.546 -3.352) 3.396 7.063 ( 0.000 2.002 3.150) 3.733 7.125 ( 0.000 1.479 -3.225) 3.548 7.326 ( 0.000 1.621 0.307) 1.650 7.333 ( 0.000 1.245 -0.418) 1.314 7.749 ( 0.000 1.914 -0.173) 1.922 7.771 ( 0.000 0.966 -2.480) 2.662 7.938 ( 0.000 0.403 1.217) 1.282 7.962 ( -0.000 -0.444 -1.093) 1.180 8.209 ( 0.000 0.427 1.400) 1.464 8.248 ( -0.000 -0.782 -2.834) 2.940 8.314 ( -0.000 -1.797 1.202) 2.162 8.338 ( -0.000 -2.120 -1.337) 2.507 8.871 ( -0.000 -0.147 2.419) 2.424 8.886 ( -0.000 -1.575 0.709) 1.727 9.147 ( 0.000 4.610 8.577) 9.738 9.272 ( 0.000 5.030 -4.190) 6.546 9.812 ( 0.000 0.420 0.147) 0.445 9.815 ( 0.000 0.339 -0.197) 0.392 10.048 ( 0.000 0.273 4.079) 4.088 10.157 ( -0.000 -2.737 -5.411) 6.064 10.364 ( 0.000 1.729 4.741) 5.046 10.453 ( 0.000 2.292 -4.520) 5.068 10.485 ( -0.000 -0.375 2.004) 2.038 10.604 ( 0.000 1.776 -8.831) 9.007 11.578 ( 0.000 0.685 4.727) 4.777 11.639 ( -0.000 -4.349 -1.734) 4.682 13.831 ( 0.000 0.245 1.442) 1.462 13.859 ( 0.000 0.402 -1.501) 1.554 =================== 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 3/22050 10.0 15.354 17.739 11.662 0.000 0.000 0.000 3/22050 20.0 2.782 3.016 2.214 0.000 0.000 0.000 3/22050 30.0 1.286 1.350 1.023 0.000 0.000 0.000 3/22050 40.0 0.823 0.837 0.650 0.000 0.000 0.000 3/22050 50.0 0.612 0.605 0.480 0.000 0.000 0.000 3/22050 60.0 0.494 0.477 0.386 0.000 0.000 0.000 3/22050 70.0 0.418 0.396 0.326 0.000 0.000 0.000 3/22050 80.0 0.366 0.341 0.285 0.000 0.000 0.000 3/22050 90.0 0.327 0.301 0.255 0.000 0.000 0.000 3/22050 100.0 0.297 0.271 0.232 0.000 0.000 0.000 3/22050 110.0 0.273 0.248 0.214 0.000 0.000 0.000 3/22050 120.0 0.254 0.229 0.199 0.000 0.000 0.000 3/22050 130.0 0.237 0.213 0.187 0.000 0.000 0.000 3/22050 140.0 0.222 0.199 0.176 0.000 0.000 0.000 3/22050 150.0 0.210 0.187 0.167 0.000 0.000 0.000 3/22050 160.0 0.199 0.177 0.158 0.000 0.000 0.000 3/22050 170.0 0.189 0.168 0.151 0.000 0.000 0.000 3/22050 180.0 0.180 0.160 0.144 0.000 0.000 0.000 3/22050 190.0 0.172 0.153 0.138 0.000 0.000 0.000 3/22050 200.0 0.164 0.146 0.133 0.000 0.000 0.000 3/22050 210.0 0.158 0.140 0.127 0.000 0.000 0.000 3/22050 220.0 0.151 0.134 0.123 0.000 0.000 0.000 3/22050 230.0 0.145 0.129 0.118 0.000 0.000 0.000 3/22050 240.0 0.140 0.124 0.114 0.000 0.000 0.000 3/22050 250.0 0.135 0.120 0.110 0.000 0.000 0.000 3/22050 260.0 0.130 0.115 0.106 0.000 0.000 0.000 3/22050 270.0 0.126 0.112 0.103 0.000 0.000 0.000 3/22050 280.0 0.122 0.108 0.100 0.000 0.000 0.000 3/22050 290.0 0.118 0.105 0.097 0.000 0.000 0.000 3/22050 300.0 0.115 0.101 0.094 0.000 0.000 0.000 3/22050 310.0 0.111 0.098 0.091 0.000 0.000 0.000 3/22050 320.0 0.108 0.095 0.089 0.000 0.000 0.000 3/22050 330.0 0.105 0.093 0.086 0.000 0.000 0.000 3/22050 340.0 0.102 0.090 0.084 0.000 0.000 0.000 3/22050 350.0 0.099 0.088 0.082 0.000 0.000 0.000 3/22050 360.0 0.097 0.086 0.080 0.000 0.000 0.000 3/22050 370.0 0.094 0.083 0.078 0.000 0.000 0.000 3/22050 380.0 0.092 0.081 0.076 0.000 0.000 0.000 3/22050 390.0 0.090 0.079 0.074 0.000 0.000 0.000 3/22050 400.0 0.088 0.077 0.072 0.000 0.000 0.000 3/22050 410.0 0.086 0.076 0.071 0.000 0.000 0.000 3/22050 420.0 0.084 0.074 0.069 0.000 0.000 0.000 3/22050 430.0 0.082 0.072 0.068 0.000 0.000 0.000 3/22050 440.0 0.080 0.071 0.066 0.000 0.000 0.000 3/22050 450.0 0.078 0.069 0.065 0.000 0.000 0.000 3/22050 460.0 0.077 0.068 0.063 0.000 0.000 0.000 3/22050 470.0 0.075 0.066 0.062 0.000 0.000 0.000 3/22050 480.0 0.074 0.065 0.061 0.000 0.000 0.000 3/22050 490.0 0.072 0.064 0.060 0.000 0.000 0.000 3/22050 500.0 0.071 0.063 0.059 0.000 0.000 0.000 3/22050 510.0 0.069 0.061 0.058 0.000 0.000 0.000 3/22050 520.0 0.068 0.060 0.057 0.000 0.000 0.000 3/22050 530.0 0.067 0.059 0.055 0.000 0.000 0.000 3/22050 540.0 0.066 0.058 0.055 0.000 0.000 0.000 3/22050 550.0 0.065 0.057 0.054 0.000 0.000 0.000 3/22050 560.0 0.063 0.056 0.053 0.000 0.000 0.000 3/22050 570.0 0.062 0.055 0.052 0.000 0.000 0.000 3/22050 580.0 0.061 0.054 0.051 0.000 0.000 0.000 3/22050 590.0 0.060 0.053 0.050 0.000 0.000 0.000 3/22050 600.0 0.059 0.052 0.049 0.000 0.000 0.000 3/22050 610.0 0.058 0.052 0.048 0.000 0.000 0.000 3/22050 620.0 0.057 0.051 0.048 0.000 0.000 0.000 3/22050 630.0 0.057 0.050 0.047 0.000 0.000 0.000 3/22050 640.0 0.056 0.049 0.046 0.000 0.000 0.000 3/22050 650.0 0.055 0.048 0.046 0.000 0.000 0.000 3/22050 660.0 0.054 0.048 0.045 0.000 0.000 0.000 3/22050 670.0 0.053 0.047 0.044 0.000 0.000 0.000 3/22050 680.0 0.052 0.046 0.044 0.000 0.000 0.000 3/22050 690.0 0.052 0.046 0.043 0.000 0.000 0.000 3/22050 700.0 0.051 0.045 0.042 0.000 0.000 0.000 3/22050 710.0 0.050 0.044 0.042 0.000 0.000 0.000 3/22050 720.0 0.050 0.044 0.041 0.000 0.000 0.000 3/22050 730.0 0.049 0.043 0.041 0.000 0.000 0.000 3/22050 740.0 0.048 0.043 0.040 0.000 0.000 0.000 3/22050 750.0 0.048 0.042 0.040 0.000 0.000 0.000 3/22050 760.0 0.047 0.042 0.039 0.000 0.000 0.000 3/22050 770.0 0.046 0.041 0.039 0.000 0.000 0.000 3/22050 780.0 0.046 0.041 0.038 0.000 0.000 0.000 3/22050 790.0 0.045 0.040 0.038 0.000 0.000 0.000 3/22050 800.0 0.045 0.040 0.037 0.000 0.000 0.000 3/22050 810.0 0.044 0.039 0.037 0.000 0.000 0.000 3/22050 820.0 0.044 0.039 0.036 0.000 0.000 0.000 3/22050 830.0 0.043 0.038 0.036 0.000 0.000 0.000 3/22050 840.0 0.043 0.038 0.035 0.000 0.000 0.000 3/22050 850.0 0.042 0.037 0.035 0.000 0.000 0.000 3/22050 860.0 0.042 0.037 0.035 0.000 0.000 0.000 3/22050 870.0 0.041 0.036 0.034 0.000 0.000 0.000 3/22050 880.0 0.041 0.036 0.034 0.000 0.000 0.000 3/22050 890.0 0.040 0.036 0.034 0.000 0.000 0.000 3/22050 900.0 0.040 0.035 0.033 0.000 0.000 0.000 3/22050 910.0 0.039 0.035 0.033 0.000 0.000 0.000 3/22050 920.0 0.039 0.034 0.032 0.000 0.000 0.000 3/22050 930.0 0.039 0.034 0.032 0.000 0.000 0.000 3/22050 940.0 0.038 0.034 0.032 0.000 0.000 0.000 3/22050 950.0 0.038 0.033 0.031 0.000 0.000 0.000 3/22050 960.0 0.037 0.033 0.031 0.000 0.000 0.000 3/22050 970.0 0.037 0.033 0.031 0.000 0.000 0.000 3/22050 980.0 0.037 0.032 0.031 0.000 0.000 0.000 3/22050 990.0 0.036 0.032 0.030 0.000 0.000 0.000 3/22050 1000.0 0.036 0.032 0.030 0.000 0.000 0.000 3/22050 Thermal conductivity related properties were written into "kappa-m775.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:25:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|