----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:44:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.933482229999997 0.000000000000000 0.000000000000000 b 0.000000000000000 4.718783650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.312308099999996 Atomic positions (fractional): *1 K 0.24643504661518 0.75000000000000 0.46117418724079 39.098 2 K 0.75356495338482 0.25000000000000 0.53882581275921 39.098 3 K 0.74643504661518 0.75000000000000 0.03882581275921 39.098 4 K 0.25356495338482 0.25000000000000 0.96117418724079 39.098 *5 K 0.92347363232209 0.75000000000000 0.78782589600311 39.098 6 K 0.57652636767791 0.25000000000000 0.28782589600311 39.098 7 K 0.42347363232209 0.75000000000000 0.71217410399689 39.098 8 K 0.07652636767791 0.25000000000000 0.21217410399689 39.098 *9 Ag 0.13520138901537 0.25000000000000 0.63667650378529 107.868 10 Ag 0.63520138901537 0.25000000000000 0.86332349621471 107.868 11 Ag 0.86479861098463 0.75000000000000 0.36332349621471 107.868 12 Ag 0.36479861098463 0.75000000000000 0.13667650378529 107.868 *13 I 0.49603577963273 0.75000000000000 0.89975454362308 126.904 14 I 0.00396422036726 0.25000000000000 0.39975454362308 126.904 *15 I 0.69102640589909 0.25000000000000 0.72104368975863 126.904 16 I 0.80897359410091 0.75000000000000 0.22104368975863 126.904 *17 I 0.88511731293985 0.25000000000000 0.92960144970586 126.904 18 I 0.11488268706015 0.75000000000000 0.07039855029414 126.904 19 I 0.50396422036726 0.25000000000000 0.10024545637692 126.904 20 I 0.61488268706015 0.75000000000000 0.42960144970586 126.904 21 I 0.38511731293985 0.25000000000000 0.57039855029414 126.904 22 I 0.30897359410091 0.75000000000000 0.27895631024137 126.904 23 I 0.19102640589909 0.25000000000000 0.77895631024137 126.904 24 I 0.99603577963274 0.75000000000000 0.60024545637692 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.933482229999997 0.000000000000000 0.000000000000000 b 0.000000000000000 4.718783650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.312308099999996 Atomic positions (fractional): *1 K 0.24643504661518 0.75000000000000 0.46117418724079 39.098 > 1 2 K 0.75356495338482 0.25000000000000 0.53882581275921 39.098 > 2 3 K 0.74643504661518 0.75000000000000 0.03882581275921 39.098 > 3 4 K 0.25356495338482 0.25000000000000 0.96117418724079 39.098 > 4 *5 K 0.92347363232209 0.75000000000000 0.78782589600311 39.098 > 5 6 K 0.57652636767791 0.25000000000000 0.28782589600311 39.098 > 6 7 K 0.42347363232209 0.75000000000000 0.71217410399689 39.098 > 7 8 K 0.07652636767791 0.25000000000000 0.21217410399689 39.098 > 8 *9 Ag 0.13520138901537 0.25000000000000 0.63667650378529 107.868 > 9 10 Ag 0.63520138901537 0.25000000000000 0.86332349621471 107.868 > 10 11 Ag 0.86479861098463 0.75000000000000 0.36332349621471 107.868 > 11 12 Ag 0.36479861098463 0.75000000000000 0.13667650378529 107.868 > 12 *13 I 0.49603577963273 0.75000000000000 0.89975454362308 126.904 > 13 14 I 0.00396422036726 0.25000000000000 0.39975454362308 126.904 > 14 *15 I 0.69102640589909 0.25000000000000 0.72104368975863 126.904 > 15 16 I 0.80897359410091 0.75000000000000 0.22104368975863 126.904 > 16 *17 I 0.88511731293985 0.25000000000000 0.92960144970586 126.904 > 17 18 I 0.11488268706015 0.75000000000000 0.07039855029414 126.904 > 18 19 I 0.50396422036726 0.25000000000000 0.10024545637692 126.904 > 19 20 I 0.61488268706015 0.75000000000000 0.42960144970586 126.904 > 20 21 I 0.38511731293985 0.25000000000000 0.57039855029414 126.904 > 21 22 I 0.30897359410091 0.75000000000000 0.27895631024137 126.904 > 22 23 I 0.19102640589909 0.25000000000000 0.77895631024137 126.904 > 23 24 I 0.99603577963274 0.75000000000000 0.60024545637692 126.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.866964459999995 0.000000000000000 0.000000000000000 b 0.000000000000000 14.156350950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.312308099999996 Atomic positions (fractional): *1 K 0.12321752330759 0.25000000000000 0.46117418724079 39.098 > 1 2 K 0.62321752330759 0.25000000000000 0.46117418724079 39.098 > 1 3 K 0.12321752330759 0.58333333333333 0.46117418724079 39.098 > 1 4 K 0.62321752330759 0.58333333333333 0.46117418724079 39.098 > 1 5 K 0.12321752330759 0.91666666666667 0.46117418724079 39.098 > 1 6 K 0.62321752330759 0.91666666666667 0.46117418724079 39.098 > 1 7 K 0.37678247669241 0.08333333333333 0.53882581275921 39.098 > 2 8 K 0.87678247669241 0.08333333333333 0.53882581275921 39.098 > 2 9 K 0.37678247669241 0.41666666666667 0.53882581275921 39.098 > 2 10 K 0.87678247669241 0.41666666666667 0.53882581275921 39.098 > 2 11 K 0.37678247669241 0.75000000000000 0.53882581275921 39.098 > 2 12 K 0.87678247669241 0.75000000000000 0.53882581275921 39.098 > 2 13 K 0.37321752330759 0.25000000000000 0.03882581275921 39.098 > 3 14 K 0.87321752330759 0.25000000000000 0.03882581275921 39.098 > 3 15 K 0.37321752330759 0.58333333333333 0.03882581275921 39.098 > 3 16 K 0.87321752330759 0.58333333333333 0.03882581275921 39.098 > 3 17 K 0.37321752330759 0.91666666666667 0.03882581275921 39.098 > 3 18 K 0.87321752330759 0.91666666666667 0.03882581275921 39.098 > 3 19 K 0.12678247669241 0.08333333333333 0.96117418724079 39.098 > 4 20 K 0.62678247669241 0.08333333333333 0.96117418724079 39.098 > 4 21 K 0.12678247669241 0.41666666666667 0.96117418724079 39.098 > 4 22 K 0.62678247669241 0.41666666666667 0.96117418724079 39.098 > 4 23 K 0.12678247669241 0.75000000000000 0.96117418724079 39.098 > 4 24 K 0.62678247669241 0.75000000000000 0.96117418724079 39.098 > 4 *25 K 0.46173681616104 0.25000000000000 0.78782589600311 39.098 > 5 26 K 0.96173681616104 0.25000000000000 0.78782589600311 39.098 > 5 27 K 0.46173681616104 0.58333333333333 0.78782589600311 39.098 > 5 28 K 0.96173681616104 0.58333333333333 0.78782589600311 39.098 > 5 29 K 0.46173681616104 0.91666666666667 0.78782589600311 39.098 > 5 30 K 0.96173681616104 0.91666666666667 0.78782589600311 39.098 > 5 31 K 0.28826318383896 0.08333333333333 0.28782589600311 39.098 > 6 32 K 0.78826318383896 0.08333333333333 0.28782589600311 39.098 > 6 33 K 0.28826318383896 0.41666666666667 0.28782589600311 39.098 > 6 34 K 0.78826318383896 0.41666666666667 0.28782589600311 39.098 > 6 35 K 0.28826318383896 0.75000000000000 0.28782589600311 39.098 > 6 36 K 0.78826318383896 0.75000000000000 0.28782589600311 39.098 > 6 37 K 0.21173681616104 0.25000000000000 0.71217410399689 39.098 > 7 38 K 0.71173681616104 0.25000000000000 0.71217410399689 39.098 > 7 39 K 0.21173681616104 0.58333333333333 0.71217410399689 39.098 > 7 40 K 0.71173681616104 0.58333333333333 0.71217410399689 39.098 > 7 41 K 0.21173681616104 0.91666666666667 0.71217410399689 39.098 > 7 42 K 0.71173681616104 0.91666666666667 0.71217410399689 39.098 > 7 43 K 0.03826318383896 0.08333333333333 0.21217410399689 39.098 > 8 44 K 0.53826318383896 0.08333333333333 0.21217410399689 39.098 > 8 45 K 0.03826318383896 0.41666666666667 0.21217410399689 39.098 > 8 46 K 0.53826318383896 0.41666666666667 0.21217410399689 39.098 > 8 47 K 0.03826318383896 0.75000000000000 0.21217410399689 39.098 > 8 48 K 0.53826318383896 0.75000000000000 0.21217410399689 39.098 > 8 *49 Ag 0.06760069450768 0.08333333333333 0.63667650378529 107.868 > 9 50 Ag 0.56760069450768 0.08333333333333 0.63667650378529 107.868 > 9 51 Ag 0.06760069450768 0.41666666666667 0.63667650378529 107.868 > 9 52 Ag 0.56760069450768 0.41666666666667 0.63667650378529 107.868 > 9 53 Ag 0.06760069450768 0.75000000000000 0.63667650378529 107.868 > 9 54 Ag 0.56760069450768 0.75000000000000 0.63667650378529 107.868 > 9 55 Ag 0.31760069450768 0.08333333333333 0.86332349621471 107.868 > 10 56 Ag 0.81760069450768 0.08333333333333 0.86332349621471 107.868 > 10 57 Ag 0.31760069450768 0.41666666666667 0.86332349621471 107.868 > 10 58 Ag 0.81760069450768 0.41666666666667 0.86332349621471 107.868 > 10 59 Ag 0.31760069450768 0.75000000000000 0.86332349621471 107.868 > 10 60 Ag 0.81760069450768 0.75000000000000 0.86332349621471 107.868 > 10 61 Ag 0.43239930549232 0.25000000000000 0.36332349621471 107.868 > 11 62 Ag 0.93239930549232 0.25000000000000 0.36332349621471 107.868 > 11 63 Ag 0.43239930549232 0.58333333333333 0.36332349621471 107.868 > 11 64 Ag 0.93239930549232 0.58333333333333 0.36332349621471 107.868 > 11 65 Ag 0.43239930549232 0.91666666666667 0.36332349621471 107.868 > 11 66 Ag 0.93239930549232 0.91666666666667 0.36332349621471 107.868 > 11 67 Ag 0.18239930549232 0.25000000000000 0.13667650378529 107.868 > 12 68 Ag 0.68239930549232 0.25000000000000 0.13667650378529 107.868 > 12 69 Ag 0.18239930549232 0.58333333333333 0.13667650378529 107.868 > 12 70 Ag 0.68239930549232 0.58333333333333 0.13667650378529 107.868 > 12 71 Ag 0.18239930549232 0.91666666666667 0.13667650378529 107.868 > 12 72 Ag 0.68239930549232 0.91666666666667 0.13667650378529 107.868 > 12 *73 I 0.24801788981637 0.25000000000000 0.89975454362308 126.904 > 13 74 I 0.74801788981637 0.25000000000000 0.89975454362308 126.904 > 13 75 I 0.24801788981637 0.58333333333333 0.89975454362308 126.904 > 13 76 I 0.74801788981637 0.58333333333333 0.89975454362308 126.904 > 13 77 I 0.24801788981637 0.91666666666667 0.89975454362308 126.904 > 13 78 I 0.74801788981637 0.91666666666667 0.89975454362308 126.904 > 13 79 I 0.00198211018363 0.08333333333333 0.39975454362308 126.904 > 14 80 I 0.50198211018363 0.08333333333333 0.39975454362308 126.904 > 14 81 I 0.00198211018363 0.41666666666667 0.39975454362308 126.904 > 14 82 I 0.50198211018363 0.41666666666667 0.39975454362308 126.904 > 14 83 I 0.00198211018363 0.75000000000000 0.39975454362308 126.904 > 14 84 I 0.50198211018363 0.75000000000000 0.39975454362308 126.904 > 14 *85 I 0.34551320294954 0.08333333333333 0.72104368975863 126.904 > 15 86 I 0.84551320294954 0.08333333333333 0.72104368975863 126.904 > 15 87 I 0.34551320294954 0.41666666666667 0.72104368975863 126.904 > 15 88 I 0.84551320294954 0.41666666666667 0.72104368975863 126.904 > 15 89 I 0.34551320294954 0.75000000000000 0.72104368975863 126.904 > 15 90 I 0.84551320294954 0.75000000000000 0.72104368975863 126.904 > 15 91 I 0.40448679705046 0.25000000000000 0.22104368975863 126.904 > 16 92 I 0.90448679705046 0.25000000000000 0.22104368975863 126.904 > 16 93 I 0.40448679705046 0.58333333333333 0.22104368975863 126.904 > 16 94 I 0.90448679705046 0.58333333333333 0.22104368975863 126.904 > 16 95 I 0.40448679705046 0.91666666666667 0.22104368975863 126.904 > 16 96 I 0.90448679705046 0.91666666666667 0.22104368975863 126.904 > 16 *97 I 0.44255865646992 0.08333333333333 0.92960144970586 126.904 > 17 98 I 0.94255865646992 0.08333333333333 0.92960144970586 126.904 > 17 99 I 0.44255865646992 0.41666666666667 0.92960144970586 126.904 > 17 100 I 0.94255865646992 0.41666666666667 0.92960144970586 126.904 > 17 101 I 0.44255865646992 0.75000000000000 0.92960144970586 126.904 > 17 102 I 0.94255865646992 0.75000000000000 0.92960144970586 126.904 > 17 103 I 0.05744134353008 0.25000000000000 0.07039855029414 126.904 > 18 104 I 0.55744134353008 0.25000000000000 0.07039855029414 126.904 > 18 105 I 0.05744134353008 0.58333333333333 0.07039855029414 126.904 > 18 106 I 0.55744134353008 0.58333333333333 0.07039855029414 126.904 > 18 107 I 0.05744134353008 0.91666666666667 0.07039855029414 126.904 > 18 108 I 0.55744134353008 0.91666666666667 0.07039855029414 126.904 > 18 109 I 0.25198211018363 0.08333333333333 0.10024545637692 126.904 > 19 110 I 0.75198211018363 0.08333333333333 0.10024545637692 126.904 > 19 111 I 0.25198211018363 0.41666666666667 0.10024545637692 126.904 > 19 112 I 0.75198211018363 0.41666666666667 0.10024545637692 126.904 > 19 113 I 0.25198211018363 0.75000000000000 0.10024545637692 126.904 > 19 114 I 0.75198211018363 0.75000000000000 0.10024545637692 126.904 > 19 115 I 0.30744134353008 0.25000000000000 0.42960144970586 126.904 > 20 116 I 0.80744134353008 0.25000000000000 0.42960144970586 126.904 > 20 117 I 0.30744134353008 0.58333333333333 0.42960144970586 126.904 > 20 118 I 0.80744134353008 0.58333333333333 0.42960144970586 126.904 > 20 119 I 0.30744134353008 0.91666666666667 0.42960144970586 126.904 > 20 120 I 0.80744134353008 0.91666666666667 0.42960144970586 126.904 > 20 121 I 0.19255865646992 0.08333333333333 0.57039855029414 126.904 > 21 122 I 0.69255865646992 0.08333333333333 0.57039855029414 126.904 > 21 123 I 0.19255865646992 0.41666666666667 0.57039855029414 126.904 > 21 124 I 0.69255865646992 0.41666666666667 0.57039855029414 126.904 > 21 125 I 0.19255865646992 0.75000000000000 0.57039855029414 126.904 > 21 126 I 0.69255865646992 0.75000000000000 0.57039855029414 126.904 > 21 127 I 0.15448679705046 0.25000000000000 0.27895631024137 126.904 > 22 128 I 0.65448679705046 0.25000000000000 0.27895631024137 126.904 > 22 129 I 0.15448679705046 0.58333333333333 0.27895631024137 126.904 > 22 130 I 0.65448679705046 0.58333333333333 0.27895631024137 126.904 > 22 131 I 0.15448679705046 0.91666666666667 0.27895631024137 126.904 > 22 132 I 0.65448679705046 0.91666666666667 0.27895631024137 126.904 > 22 133 I 0.09551320294954 0.08333333333333 0.77895631024137 126.904 > 23 134 I 0.59551320294954 0.08333333333333 0.77895631024137 126.904 > 23 135 I 0.09551320294954 0.41666666666667 0.77895631024137 126.904 > 23 136 I 0.59551320294954 0.41666666666667 0.77895631024137 126.904 > 23 137 I 0.09551320294954 0.75000000000000 0.77895631024137 126.904 > 23 138 I 0.59551320294954 0.75000000000000 0.77895631024137 126.904 > 23 139 I 0.49801788981637 0.25000000000000 0.60024545637692 126.904 > 24 140 I 0.99801788981637 0.25000000000000 0.60024545637692 126.904 > 24 141 I 0.49801788981637 0.58333333333333 0.60024545637692 126.904 > 24 142 I 0.99801788981637 0.58333333333333 0.60024545637692 126.904 > 24 143 I 0.49801788981637 0.91666666666667 0.60024545637692 126.904 > 24 144 I 0.99801788981637 0.91666666666667 0.60024545637692 126.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7112758 0.0000000 0.0000000 0.0000000 4.0178707 0.0000000 0.0000000 0.0000000 3.7230049 -------------------------- Born effective charges -------------------------- 1 K 1.3489505 0.0000000 0.0764827 0.0000000 1.1248257 0.0000000 0.0232288 0.0000000 1.4512626 2 K 1.3489505 0.0000000 0.0764827 0.0000000 1.1248257 0.0000000 0.0232288 0.0000000 1.4512626 3 K 1.3489505 0.0000000 -0.0764827 0.0000000 1.1248257 0.0000000 -0.0232288 0.0000000 1.4512626 4 K 1.3489505 0.0000000 -0.0764827 0.0000000 1.1248257 0.0000000 -0.0232288 0.0000000 1.4512626 5 K 1.2054503 0.0000000 -0.1691913 0.0000000 1.3107361 0.0000000 -0.2390809 0.0000000 1.0841785 6 K 1.2054503 0.0000000 0.1691913 0.0000000 1.3107361 0.0000000 0.2390809 0.0000000 1.0841785 7 K 1.2054503 0.0000000 0.1691913 0.0000000 1.3107361 0.0000000 0.2390809 0.0000000 1.0841785 8 K 1.2054503 0.0000000 -0.1691913 0.0000000 1.3107361 0.0000000 -0.2390809 0.0000000 1.0841785 9 Ag 0.9346917 0.0000000 -0.0071361 0.0000000 1.2813587 0.0000000 -0.0572057 0.0000000 0.9470871 10 Ag 0.9346917 0.0000000 0.0071361 0.0000000 1.2813587 0.0000000 0.0572057 0.0000000 0.9470871 11 Ag 0.9346917 0.0000000 -0.0071361 0.0000000 1.2813587 0.0000000 -0.0572057 0.0000000 0.9470871 12 Ag 0.9346917 0.0000000 0.0071361 0.0000000 1.2813587 0.0000000 0.0572057 0.0000000 0.9470871 13 I -1.0759129 0.0000000 0.1666322 0.0000000 -1.7701152 0.0000000 0.0655366 0.0000000 -0.9248690 14 I -1.0759129 0.0000000 -0.1666322 0.0000000 -1.7701152 0.0000000 -0.0655366 0.0000000 -0.9248690 15 I -1.0658711 0.0000000 0.0076532 0.0000000 -0.9744106 0.0000000 0.0606751 0.0000000 -1.3969368 16 I -1.0658711 0.0000000 -0.0076532 0.0000000 -0.9744106 0.0000000 -0.0606751 0.0000000 -1.3969368 17 I -1.3473085 0.0000000 -0.0781263 0.0000000 -0.9723947 0.0000000 -0.1187449 0.0000000 -1.1607225 18 I -1.3473085 0.0000000 -0.0781263 0.0000000 -0.9723947 0.0000000 -0.1187449 0.0000000 -1.1607225 19 I -1.0759129 0.0000000 0.1666322 0.0000000 -1.7701152 0.0000000 0.0655366 0.0000000 -0.9248690 20 I -1.3473085 0.0000000 0.0781263 0.0000000 -0.9723947 0.0000000 0.1187449 0.0000000 -1.1607225 21 I -1.3473085 0.0000000 0.0781263 0.0000000 -0.9723947 0.0000000 0.1187449 0.0000000 -1.1607225 22 I -1.0658711 0.0000000 0.0076532 0.0000000 -0.9744106 0.0000000 0.0606751 0.0000000 -1.3969368 23 I -1.0658711 0.0000000 -0.0076532 0.0000000 -0.9744106 0.0000000 -0.0606751 0.0000000 -1.3969368 24 I -1.0759129 0.0000000 -0.1666322 0.0000000 -1.7701152 0.0000000 -0.0655366 0.0000000 -0.9248690 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 66 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 66), data: True |-- (250, 239), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 0.791 Solver_block: 200 / 400 - Time: 0.751 Solver_block: 300 / 400 - Time: 0.754 Solver_block: 400 / 400 - Time: 0.768 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.138 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 66 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 66), data: True |-- (250, 239), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 18:45:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:45:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.933482229999997 0.000000000000000 0.000000000000000 b 0.000000000000000 4.718783650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.312308099999996 Atomic positions (fractional): 1 K 0.24643504661518 0.75000000000000 0.46117418724079 39.098 2 K 0.75356495338482 0.25000000000000 0.53882581275921 39.098 3 K 0.74643504661518 0.75000000000000 0.03882581275921 39.098 4 K 0.25356495338482 0.25000000000000 0.96117418724079 39.098 5 K 0.92347363232209 0.75000000000000 0.78782589600311 39.098 6 K 0.57652636767791 0.25000000000000 0.28782589600311 39.098 7 K 0.42347363232209 0.75000000000000 0.71217410399689 39.098 8 K 0.07652636767791 0.25000000000000 0.21217410399689 39.098 9 Ag 0.13520138901537 0.25000000000000 0.63667650378529 107.868 10 Ag 0.63520138901537 0.25000000000000 0.86332349621471 107.868 11 Ag 0.86479861098463 0.75000000000000 0.36332349621471 107.868 12 Ag 0.36479861098463 0.75000000000000 0.13667650378529 107.868 13 I 0.49603577963273 0.75000000000000 0.89975454362308 126.904 14 I 0.00396422036726 0.25000000000000 0.39975454362308 126.904 15 I 0.69102640589909 0.25000000000000 0.72104368975863 126.904 16 I 0.80897359410091 0.75000000000000 0.22104368975863 126.904 17 I 0.88511731293985 0.25000000000000 0.92960144970586 126.904 18 I 0.11488268706015 0.75000000000000 0.07039855029414 126.904 19 I 0.50396422036726 0.25000000000000 0.10024545637692 126.904 20 I 0.61488268706015 0.75000000000000 0.42960144970586 126.904 21 I 0.38511731293985 0.25000000000000 0.57039855029414 126.904 22 I 0.30897359410091 0.75000000000000 0.27895631024137 126.904 23 I 0.19102640589909 0.25000000000000 0.77895631024137 126.904 24 I 0.99603577963274 0.75000000000000 0.60024545637692 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.866964459999995 0.000000000000000 0.000000000000000 b 0.000000000000000 14.156350950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.312308099999996 Atomic positions (fractional): 1 K 0.12321752330759 0.25000000000000 0.46117418724079 39.098 > 1 2 K 0.62321752330759 0.25000000000000 0.46117418724079 39.098 > 1 3 K 0.12321752330759 0.58333333333333 0.46117418724079 39.098 > 1 4 K 0.62321752330759 0.58333333333333 0.46117418724079 39.098 > 1 5 K 0.12321752330759 0.91666666666667 0.46117418724079 39.098 > 1 6 K 0.62321752330759 0.91666666666667 0.46117418724079 39.098 > 1 7 K 0.37678247669241 0.08333333333333 0.53882581275921 39.098 > 7 8 K 0.87678247669241 0.08333333333333 0.53882581275921 39.098 > 7 9 K 0.37678247669241 0.41666666666667 0.53882581275921 39.098 > 7 10 K 0.87678247669241 0.41666666666667 0.53882581275921 39.098 > 7 11 K 0.37678247669241 0.75000000000000 0.53882581275921 39.098 > 7 12 K 0.87678247669241 0.75000000000000 0.53882581275921 39.098 > 7 13 K 0.37321752330759 0.25000000000000 0.03882581275921 39.098 > 13 14 K 0.87321752330759 0.25000000000000 0.03882581275921 39.098 > 13 15 K 0.37321752330759 0.58333333333333 0.03882581275921 39.098 > 13 16 K 0.87321752330759 0.58333333333333 0.03882581275921 39.098 > 13 17 K 0.37321752330759 0.91666666666667 0.03882581275921 39.098 > 13 18 K 0.87321752330759 0.91666666666667 0.03882581275921 39.098 > 13 19 K 0.12678247669241 0.08333333333333 0.96117418724079 39.098 > 19 20 K 0.62678247669241 0.08333333333333 0.96117418724079 39.098 > 19 21 K 0.12678247669241 0.41666666666667 0.96117418724079 39.098 > 19 22 K 0.62678247669241 0.41666666666667 0.96117418724079 39.098 > 19 23 K 0.12678247669241 0.75000000000000 0.96117418724079 39.098 > 19 24 K 0.62678247669241 0.75000000000000 0.96117418724079 39.098 > 19 25 K 0.46173681616104 0.25000000000000 0.78782589600311 39.098 > 25 26 K 0.96173681616104 0.25000000000000 0.78782589600311 39.098 > 25 27 K 0.46173681616104 0.58333333333333 0.78782589600311 39.098 > 25 28 K 0.96173681616104 0.58333333333333 0.78782589600311 39.098 > 25 29 K 0.46173681616104 0.91666666666667 0.78782589600311 39.098 > 25 30 K 0.96173681616104 0.91666666666667 0.78782589600311 39.098 > 25 31 K 0.28826318383896 0.08333333333333 0.28782589600311 39.098 > 31 32 K 0.78826318383896 0.08333333333333 0.28782589600311 39.098 > 31 33 K 0.28826318383896 0.41666666666667 0.28782589600311 39.098 > 31 34 K 0.78826318383896 0.41666666666667 0.28782589600311 39.098 > 31 35 K 0.28826318383896 0.75000000000000 0.28782589600311 39.098 > 31 36 K 0.78826318383896 0.75000000000000 0.28782589600311 39.098 > 31 37 K 0.21173681616104 0.25000000000000 0.71217410399689 39.098 > 37 38 K 0.71173681616104 0.25000000000000 0.71217410399689 39.098 > 37 39 K 0.21173681616104 0.58333333333333 0.71217410399689 39.098 > 37 40 K 0.71173681616104 0.58333333333333 0.71217410399689 39.098 > 37 41 K 0.21173681616104 0.91666666666667 0.71217410399689 39.098 > 37 42 K 0.71173681616104 0.91666666666667 0.71217410399689 39.098 > 37 43 K 0.03826318383896 0.08333333333333 0.21217410399689 39.098 > 43 44 K 0.53826318383896 0.08333333333333 0.21217410399689 39.098 > 43 45 K 0.03826318383896 0.41666666666667 0.21217410399689 39.098 > 43 46 K 0.53826318383896 0.41666666666667 0.21217410399689 39.098 > 43 47 K 0.03826318383896 0.75000000000000 0.21217410399689 39.098 > 43 48 K 0.53826318383896 0.75000000000000 0.21217410399689 39.098 > 43 49 Ag 0.06760069450768 0.08333333333333 0.63667650378529 107.868 > 49 50 Ag 0.56760069450768 0.08333333333333 0.63667650378529 107.868 > 49 51 Ag 0.06760069450768 0.41666666666667 0.63667650378529 107.868 > 49 52 Ag 0.56760069450768 0.41666666666667 0.63667650378529 107.868 > 49 53 Ag 0.06760069450768 0.75000000000000 0.63667650378529 107.868 > 49 54 Ag 0.56760069450768 0.75000000000000 0.63667650378529 107.868 > 49 55 Ag 0.31760069450768 0.08333333333333 0.86332349621471 107.868 > 55 56 Ag 0.81760069450768 0.08333333333333 0.86332349621471 107.868 > 55 57 Ag 0.31760069450768 0.41666666666667 0.86332349621471 107.868 > 55 58 Ag 0.81760069450768 0.41666666666667 0.86332349621471 107.868 > 55 59 Ag 0.31760069450768 0.75000000000000 0.86332349621471 107.868 > 55 60 Ag 0.81760069450768 0.75000000000000 0.86332349621471 107.868 > 55 61 Ag 0.43239930549232 0.25000000000000 0.36332349621471 107.868 > 61 62 Ag 0.93239930549232 0.25000000000000 0.36332349621471 107.868 > 61 63 Ag 0.43239930549232 0.58333333333333 0.36332349621471 107.868 > 61 64 Ag 0.93239930549232 0.58333333333333 0.36332349621471 107.868 > 61 65 Ag 0.43239930549232 0.91666666666667 0.36332349621471 107.868 > 61 66 Ag 0.93239930549232 0.91666666666667 0.36332349621471 107.868 > 61 67 Ag 0.18239930549232 0.25000000000000 0.13667650378529 107.868 > 67 68 Ag 0.68239930549232 0.25000000000000 0.13667650378529 107.868 > 67 69 Ag 0.18239930549232 0.58333333333333 0.13667650378529 107.868 > 67 70 Ag 0.68239930549232 0.58333333333333 0.13667650378529 107.868 > 67 71 Ag 0.18239930549232 0.91666666666667 0.13667650378529 107.868 > 67 72 Ag 0.68239930549232 0.91666666666667 0.13667650378529 107.868 > 67 73 I 0.24801788981637 0.25000000000000 0.89975454362308 126.904 > 73 74 I 0.74801788981637 0.25000000000000 0.89975454362308 126.904 > 73 75 I 0.24801788981637 0.58333333333333 0.89975454362308 126.904 > 73 76 I 0.74801788981637 0.58333333333333 0.89975454362308 126.904 > 73 77 I 0.24801788981637 0.91666666666667 0.89975454362308 126.904 > 73 78 I 0.74801788981637 0.91666666666667 0.89975454362308 126.904 > 73 79 I 0.00198211018363 0.08333333333333 0.39975454362308 126.904 > 79 80 I 0.50198211018363 0.08333333333333 0.39975454362308 126.904 > 79 81 I 0.00198211018363 0.41666666666667 0.39975454362308 126.904 > 79 82 I 0.50198211018363 0.41666666666667 0.39975454362308 126.904 > 79 83 I 0.00198211018363 0.75000000000000 0.39975454362308 126.904 > 79 84 I 0.50198211018363 0.75000000000000 0.39975454362308 126.904 > 79 85 I 0.34551320294954 0.08333333333333 0.72104368975863 126.904 > 85 86 I 0.84551320294954 0.08333333333333 0.72104368975863 126.904 > 85 87 I 0.34551320294954 0.41666666666667 0.72104368975863 126.904 > 85 88 I 0.84551320294954 0.41666666666667 0.72104368975863 126.904 > 85 89 I 0.34551320294954 0.75000000000000 0.72104368975863 126.904 > 85 90 I 0.84551320294954 0.75000000000000 0.72104368975863 126.904 > 85 91 I 0.40448679705046 0.25000000000000 0.22104368975863 126.904 > 91 92 I 0.90448679705046 0.25000000000000 0.22104368975863 126.904 > 91 93 I 0.40448679705046 0.58333333333333 0.22104368975863 126.904 > 91 94 I 0.90448679705046 0.58333333333333 0.22104368975863 126.904 > 91 95 I 0.40448679705046 0.91666666666667 0.22104368975863 126.904 > 91 96 I 0.90448679705046 0.91666666666667 0.22104368975863 126.904 > 91 97 I 0.44255865646992 0.08333333333333 0.92960144970586 126.904 > 97 98 I 0.94255865646992 0.08333333333333 0.92960144970586 126.904 > 97 99 I 0.44255865646992 0.41666666666667 0.92960144970586 126.904 > 97 100 I 0.94255865646992 0.41666666666667 0.92960144970586 126.904 > 97 101 I 0.44255865646992 0.75000000000000 0.92960144970586 126.904 > 97 102 I 0.94255865646992 0.75000000000000 0.92960144970586 126.904 > 97 103 I 0.05744134353008 0.25000000000000 0.07039855029414 126.904 > 103 104 I 0.55744134353008 0.25000000000000 0.07039855029414 126.904 > 103 105 I 0.05744134353008 0.58333333333333 0.07039855029414 126.904 > 103 106 I 0.55744134353008 0.58333333333333 0.07039855029414 126.904 > 103 107 I 0.05744134353008 0.91666666666667 0.07039855029414 126.904 > 103 108 I 0.55744134353008 0.91666666666667 0.07039855029414 126.904 > 103 109 I 0.25198211018363 0.08333333333333 0.10024545637692 126.904 > 109 110 I 0.75198211018363 0.08333333333333 0.10024545637692 126.904 > 109 111 I 0.25198211018363 0.41666666666667 0.10024545637692 126.904 > 109 112 I 0.75198211018363 0.41666666666667 0.10024545637692 126.904 > 109 113 I 0.25198211018363 0.75000000000000 0.10024545637692 126.904 > 109 114 I 0.75198211018363 0.75000000000000 0.10024545637692 126.904 > 109 115 I 0.30744134353008 0.25000000000000 0.42960144970586 126.904 > 115 116 I 0.80744134353008 0.25000000000000 0.42960144970586 126.904 > 115 117 I 0.30744134353008 0.58333333333333 0.42960144970586 126.904 > 115 118 I 0.80744134353008 0.58333333333333 0.42960144970586 126.904 > 115 119 I 0.30744134353008 0.91666666666667 0.42960144970586 126.904 > 115 120 I 0.80744134353008 0.91666666666667 0.42960144970586 126.904 > 115 121 I 0.19255865646992 0.08333333333333 0.57039855029414 126.904 > 121 122 I 0.69255865646992 0.08333333333333 0.57039855029414 126.904 > 121 123 I 0.19255865646992 0.41666666666667 0.57039855029414 126.904 > 121 124 I 0.69255865646992 0.41666666666667 0.57039855029414 126.904 > 121 125 I 0.19255865646992 0.75000000000000 0.57039855029414 126.904 > 121 126 I 0.69255865646992 0.75000000000000 0.57039855029414 126.904 > 121 127 I 0.15448679705046 0.25000000000000 0.27895631024137 126.904 > 127 128 I 0.65448679705046 0.25000000000000 0.27895631024137 126.904 > 127 129 I 0.15448679705046 0.58333333333333 0.27895631024137 126.904 > 127 130 I 0.65448679705046 0.58333333333333 0.27895631024137 126.904 > 127 131 I 0.15448679705046 0.91666666666667 0.27895631024137 126.904 > 127 132 I 0.65448679705046 0.91666666666667 0.27895631024137 126.904 > 127 133 I 0.09551320294954 0.08333333333333 0.77895631024137 126.904 > 133 134 I 0.59551320294954 0.08333333333333 0.77895631024137 126.904 > 133 135 I 0.09551320294954 0.41666666666667 0.77895631024137 126.904 > 133 136 I 0.59551320294954 0.41666666666667 0.77895631024137 126.904 > 133 137 I 0.09551320294954 0.75000000000000 0.77895631024137 126.904 > 133 138 I 0.59551320294954 0.75000000000000 0.77895631024137 126.904 > 133 139 I 0.49801788981637 0.25000000000000 0.60024545637692 126.904 > 139 140 I 0.99801788981637 0.25000000000000 0.60024545637692 126.904 > 139 141 I 0.49801788981637 0.58333333333333 0.60024545637692 126.904 > 139 142 I 0.99801788981637 0.58333333333333 0.60024545637692 126.904 > 139 143 I 0.49801788981637 0.91666666666667 0.60024545637692 126.904 > 139 144 I 0.99801788981637 0.91666666666667 0.60024545637692 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7112758 0.0000000 0.0000000 0.0000000 4.0178707 0.0000000 0.0000000 0.0000000 3.7230049 -------------------------- Born effective charges -------------------------- 1 K 1.3489505 0.0000000 0.0764827 0.0000000 1.1248257 0.0000000 0.0232288 0.0000000 1.4512626 2 K 1.3489505 0.0000000 0.0764827 0.0000000 1.1248257 0.0000000 0.0232288 0.0000000 1.4512626 3 K 1.3489505 0.0000000 -0.0764827 0.0000000 1.1248257 0.0000000 -0.0232288 0.0000000 1.4512626 4 K 1.3489505 0.0000000 -0.0764827 0.0000000 1.1248257 0.0000000 -0.0232288 0.0000000 1.4512626 5 K 1.2054503 0.0000000 -0.1691913 0.0000000 1.3107361 0.0000000 -0.2390809 0.0000000 1.0841785 6 K 1.2054503 0.0000000 0.1691913 0.0000000 1.3107361 0.0000000 0.2390809 0.0000000 1.0841785 7 K 1.2054503 0.0000000 0.1691913 0.0000000 1.3107361 0.0000000 0.2390809 0.0000000 1.0841785 8 K 1.2054503 0.0000000 -0.1691913 0.0000000 1.3107361 0.0000000 -0.2390809 0.0000000 1.0841785 9 Ag 0.9346917 0.0000000 -0.0071361 0.0000000 1.2813587 0.0000000 -0.0572057 0.0000000 0.9470871 10 Ag 0.9346917 0.0000000 0.0071361 0.0000000 1.2813587 0.0000000 0.0572057 0.0000000 0.9470871 11 Ag 0.9346917 0.0000000 -0.0071361 0.0000000 1.2813587 0.0000000 -0.0572057 0.0000000 0.9470871 12 Ag 0.9346917 0.0000000 0.0071361 0.0000000 1.2813587 0.0000000 0.0572057 0.0000000 0.9470871 13 I -1.0759129 0.0000000 0.1666322 0.0000000 -1.7701152 0.0000000 0.0655366 0.0000000 -0.9248690 14 I -1.0759129 0.0000000 -0.1666322 0.0000000 -1.7701152 0.0000000 -0.0655366 0.0000000 -0.9248690 15 I -1.0658711 0.0000000 0.0076532 0.0000000 -0.9744106 0.0000000 0.0606751 0.0000000 -1.3969368 16 I -1.0658711 0.0000000 -0.0076532 0.0000000 -0.9744106 0.0000000 -0.0606751 0.0000000 -1.3969368 17 I -1.3473085 0.0000000 -0.0781263 0.0000000 -0.9723947 0.0000000 -0.1187449 0.0000000 -1.1607225 18 I -1.3473085 0.0000000 -0.0781263 0.0000000 -0.9723947 0.0000000 -0.1187449 0.0000000 -1.1607225 19 I -1.0759129 0.0000000 0.1666322 0.0000000 -1.7701152 0.0000000 0.0655366 0.0000000 -0.9248690 20 I -1.3473085 0.0000000 0.0781263 0.0000000 -0.9723947 0.0000000 0.1187449 0.0000000 -1.1607225 21 I -1.3473085 0.0000000 0.0781263 0.0000000 -0.9723947 0.0000000 0.1187449 0.0000000 -1.1607225 22 I -1.0658711 0.0000000 0.0076532 0.0000000 -0.9744106 0.0000000 0.0606751 0.0000000 -1.3969368 23 I -1.0658711 0.0000000 -0.0076532 0.0000000 -0.9744106 0.0000000 -0.0606751 0.0000000 -1.3969368 24 I -1.0759129 0.0000000 -0.1666322 0.0000000 -1.7701152 0.0000000 -0.0655366 0.0000000 -0.9248690 ---------------------------------------------------------------------------- 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[ 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:45:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:45:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.933482229999997 0.000000000000000 0.000000000000000 b 0.000000000000000 4.718783650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.312308099999996 Atomic positions (fractional): 1 K 0.24643504661518 0.75000000000000 0.46117418724079 39.098 2 K 0.75356495338482 0.25000000000000 0.53882581275921 39.098 3 K 0.74643504661518 0.75000000000000 0.03882581275921 39.098 4 K 0.25356495338482 0.25000000000000 0.96117418724079 39.098 5 K 0.92347363232209 0.75000000000000 0.78782589600311 39.098 6 K 0.57652636767791 0.25000000000000 0.28782589600311 39.098 7 K 0.42347363232209 0.75000000000000 0.71217410399689 39.098 8 K 0.07652636767791 0.25000000000000 0.21217410399689 39.098 9 Ag 0.13520138901537 0.25000000000000 0.63667650378529 107.868 10 Ag 0.63520138901537 0.25000000000000 0.86332349621471 107.868 11 Ag 0.86479861098463 0.75000000000000 0.36332349621471 107.868 12 Ag 0.36479861098463 0.75000000000000 0.13667650378529 107.868 13 I 0.49603577963273 0.75000000000000 0.89975454362308 126.904 14 I 0.00396422036726 0.25000000000000 0.39975454362308 126.904 15 I 0.69102640589909 0.25000000000000 0.72104368975863 126.904 16 I 0.80897359410091 0.75000000000000 0.22104368975863 126.904 17 I 0.88511731293985 0.25000000000000 0.92960144970586 126.904 18 I 0.11488268706015 0.75000000000000 0.07039855029414 126.904 19 I 0.50396422036726 0.25000000000000 0.10024545637692 126.904 20 I 0.61488268706015 0.75000000000000 0.42960144970586 126.904 21 I 0.38511731293985 0.25000000000000 0.57039855029414 126.904 22 I 0.30897359410091 0.75000000000000 0.27895631024137 126.904 23 I 0.19102640589909 0.25000000000000 0.77895631024137 126.904 24 I 0.99603577963274 0.75000000000000 0.60024545637692 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.866964459999995 0.000000000000000 0.000000000000000 b 0.000000000000000 14.156350950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.312308099999996 Atomic positions (fractional): 1 K 0.12321752330759 0.25000000000000 0.46117418724079 39.098 > 1 2 K 0.62321752330759 0.25000000000000 0.46117418724079 39.098 > 1 3 K 0.12321752330759 0.58333333333333 0.46117418724079 39.098 > 1 4 K 0.62321752330759 0.58333333333333 0.46117418724079 39.098 > 1 5 K 0.12321752330759 0.91666666666667 0.46117418724079 39.098 > 1 6 K 0.62321752330759 0.91666666666667 0.46117418724079 39.098 > 1 7 K 0.37678247669241 0.08333333333333 0.53882581275921 39.098 > 7 8 K 0.87678247669241 0.08333333333333 0.53882581275921 39.098 > 7 9 K 0.37678247669241 0.41666666666667 0.53882581275921 39.098 > 7 10 K 0.87678247669241 0.41666666666667 0.53882581275921 39.098 > 7 11 K 0.37678247669241 0.75000000000000 0.53882581275921 39.098 > 7 12 K 0.87678247669241 0.75000000000000 0.53882581275921 39.098 > 7 13 K 0.37321752330759 0.25000000000000 0.03882581275921 39.098 > 13 14 K 0.87321752330759 0.25000000000000 0.03882581275921 39.098 > 13 15 K 0.37321752330759 0.58333333333333 0.03882581275921 39.098 > 13 16 K 0.87321752330759 0.58333333333333 0.03882581275921 39.098 > 13 17 K 0.37321752330759 0.91666666666667 0.03882581275921 39.098 > 13 18 K 0.87321752330759 0.91666666666667 0.03882581275921 39.098 > 13 19 K 0.12678247669241 0.08333333333333 0.96117418724079 39.098 > 19 20 K 0.62678247669241 0.08333333333333 0.96117418724079 39.098 > 19 21 K 0.12678247669241 0.41666666666667 0.96117418724079 39.098 > 19 22 K 0.62678247669241 0.41666666666667 0.96117418724079 39.098 > 19 23 K 0.12678247669241 0.75000000000000 0.96117418724079 39.098 > 19 24 K 0.62678247669241 0.75000000000000 0.96117418724079 39.098 > 19 25 K 0.46173681616104 0.25000000000000 0.78782589600311 39.098 > 25 26 K 0.96173681616104 0.25000000000000 0.78782589600311 39.098 > 25 27 K 0.46173681616104 0.58333333333333 0.78782589600311 39.098 > 25 28 K 0.96173681616104 0.58333333333333 0.78782589600311 39.098 > 25 29 K 0.46173681616104 0.91666666666667 0.78782589600311 39.098 > 25 30 K 0.96173681616104 0.91666666666667 0.78782589600311 39.098 > 25 31 K 0.28826318383896 0.08333333333333 0.28782589600311 39.098 > 31 32 K 0.78826318383896 0.08333333333333 0.28782589600311 39.098 > 31 33 K 0.28826318383896 0.41666666666667 0.28782589600311 39.098 > 31 34 K 0.78826318383896 0.41666666666667 0.28782589600311 39.098 > 31 35 K 0.28826318383896 0.75000000000000 0.28782589600311 39.098 > 31 36 K 0.78826318383896 0.75000000000000 0.28782589600311 39.098 > 31 37 K 0.21173681616104 0.25000000000000 0.71217410399689 39.098 > 37 38 K 0.71173681616104 0.25000000000000 0.71217410399689 39.098 > 37 39 K 0.21173681616104 0.58333333333333 0.71217410399689 39.098 > 37 40 K 0.71173681616104 0.58333333333333 0.71217410399689 39.098 > 37 41 K 0.21173681616104 0.91666666666667 0.71217410399689 39.098 > 37 42 K 0.71173681616104 0.91666666666667 0.71217410399689 39.098 > 37 43 K 0.03826318383896 0.08333333333333 0.21217410399689 39.098 > 43 44 K 0.53826318383896 0.08333333333333 0.21217410399689 39.098 > 43 45 K 0.03826318383896 0.41666666666667 0.21217410399689 39.098 > 43 46 K 0.53826318383896 0.41666666666667 0.21217410399689 39.098 > 43 47 K 0.03826318383896 0.75000000000000 0.21217410399689 39.098 > 43 48 K 0.53826318383896 0.75000000000000 0.21217410399689 39.098 > 43 49 Ag 0.06760069450768 0.08333333333333 0.63667650378529 107.868 > 49 50 Ag 0.56760069450768 0.08333333333333 0.63667650378529 107.868 > 49 51 Ag 0.06760069450768 0.41666666666667 0.63667650378529 107.868 > 49 52 Ag 0.56760069450768 0.41666666666667 0.63667650378529 107.868 > 49 53 Ag 0.06760069450768 0.75000000000000 0.63667650378529 107.868 > 49 54 Ag 0.56760069450768 0.75000000000000 0.63667650378529 107.868 > 49 55 Ag 0.31760069450768 0.08333333333333 0.86332349621471 107.868 > 55 56 Ag 0.81760069450768 0.08333333333333 0.86332349621471 107.868 > 55 57 Ag 0.31760069450768 0.41666666666667 0.86332349621471 107.868 > 55 58 Ag 0.81760069450768 0.41666666666667 0.86332349621471 107.868 > 55 59 Ag 0.31760069450768 0.75000000000000 0.86332349621471 107.868 > 55 60 Ag 0.81760069450768 0.75000000000000 0.86332349621471 107.868 > 55 61 Ag 0.43239930549232 0.25000000000000 0.36332349621471 107.868 > 61 62 Ag 0.93239930549232 0.25000000000000 0.36332349621471 107.868 > 61 63 Ag 0.43239930549232 0.58333333333333 0.36332349621471 107.868 > 61 64 Ag 0.93239930549232 0.58333333333333 0.36332349621471 107.868 > 61 65 Ag 0.43239930549232 0.91666666666667 0.36332349621471 107.868 > 61 66 Ag 0.93239930549232 0.91666666666667 0.36332349621471 107.868 > 61 67 Ag 0.18239930549232 0.25000000000000 0.13667650378529 107.868 > 67 68 Ag 0.68239930549232 0.25000000000000 0.13667650378529 107.868 > 67 69 Ag 0.18239930549232 0.58333333333333 0.13667650378529 107.868 > 67 70 Ag 0.68239930549232 0.58333333333333 0.13667650378529 107.868 > 67 71 Ag 0.18239930549232 0.91666666666667 0.13667650378529 107.868 > 67 72 Ag 0.68239930549232 0.91666666666667 0.13667650378529 107.868 > 67 73 I 0.24801788981637 0.25000000000000 0.89975454362308 126.904 > 73 74 I 0.74801788981637 0.25000000000000 0.89975454362308 126.904 > 73 75 I 0.24801788981637 0.58333333333333 0.89975454362308 126.904 > 73 76 I 0.74801788981637 0.58333333333333 0.89975454362308 126.904 > 73 77 I 0.24801788981637 0.91666666666667 0.89975454362308 126.904 > 73 78 I 0.74801788981637 0.91666666666667 0.89975454362308 126.904 > 73 79 I 0.00198211018363 0.08333333333333 0.39975454362308 126.904 > 79 80 I 0.50198211018363 0.08333333333333 0.39975454362308 126.904 > 79 81 I 0.00198211018363 0.41666666666667 0.39975454362308 126.904 > 79 82 I 0.50198211018363 0.41666666666667 0.39975454362308 126.904 > 79 83 I 0.00198211018363 0.75000000000000 0.39975454362308 126.904 > 79 84 I 0.50198211018363 0.75000000000000 0.39975454362308 126.904 > 79 85 I 0.34551320294954 0.08333333333333 0.72104368975863 126.904 > 85 86 I 0.84551320294954 0.08333333333333 0.72104368975863 126.904 > 85 87 I 0.34551320294954 0.41666666666667 0.72104368975863 126.904 > 85 88 I 0.84551320294954 0.41666666666667 0.72104368975863 126.904 > 85 89 I 0.34551320294954 0.75000000000000 0.72104368975863 126.904 > 85 90 I 0.84551320294954 0.75000000000000 0.72104368975863 126.904 > 85 91 I 0.40448679705046 0.25000000000000 0.22104368975863 126.904 > 91 92 I 0.90448679705046 0.25000000000000 0.22104368975863 126.904 > 91 93 I 0.40448679705046 0.58333333333333 0.22104368975863 126.904 > 91 94 I 0.90448679705046 0.58333333333333 0.22104368975863 126.904 > 91 95 I 0.40448679705046 0.91666666666667 0.22104368975863 126.904 > 91 96 I 0.90448679705046 0.91666666666667 0.22104368975863 126.904 > 91 97 I 0.44255865646992 0.08333333333333 0.92960144970586 126.904 > 97 98 I 0.94255865646992 0.08333333333333 0.92960144970586 126.904 > 97 99 I 0.44255865646992 0.41666666666667 0.92960144970586 126.904 > 97 100 I 0.94255865646992 0.41666666666667 0.92960144970586 126.904 > 97 101 I 0.44255865646992 0.75000000000000 0.92960144970586 126.904 > 97 102 I 0.94255865646992 0.75000000000000 0.92960144970586 126.904 > 97 103 I 0.05744134353008 0.25000000000000 0.07039855029414 126.904 > 103 104 I 0.55744134353008 0.25000000000000 0.07039855029414 126.904 > 103 105 I 0.05744134353008 0.58333333333333 0.07039855029414 126.904 > 103 106 I 0.55744134353008 0.58333333333333 0.07039855029414 126.904 > 103 107 I 0.05744134353008 0.91666666666667 0.07039855029414 126.904 > 103 108 I 0.55744134353008 0.91666666666667 0.07039855029414 126.904 > 103 109 I 0.25198211018363 0.08333333333333 0.10024545637692 126.904 > 109 110 I 0.75198211018363 0.08333333333333 0.10024545637692 126.904 > 109 111 I 0.25198211018363 0.41666666666667 0.10024545637692 126.904 > 109 112 I 0.75198211018363 0.41666666666667 0.10024545637692 126.904 > 109 113 I 0.25198211018363 0.75000000000000 0.10024545637692 126.904 > 109 114 I 0.75198211018363 0.75000000000000 0.10024545637692 126.904 > 109 115 I 0.30744134353008 0.25000000000000 0.42960144970586 126.904 > 115 116 I 0.80744134353008 0.25000000000000 0.42960144970586 126.904 > 115 117 I 0.30744134353008 0.58333333333333 0.42960144970586 126.904 > 115 118 I 0.80744134353008 0.58333333333333 0.42960144970586 126.904 > 115 119 I 0.30744134353008 0.91666666666667 0.42960144970586 126.904 > 115 120 I 0.80744134353008 0.91666666666667 0.42960144970586 126.904 > 115 121 I 0.19255865646992 0.08333333333333 0.57039855029414 126.904 > 121 122 I 0.69255865646992 0.08333333333333 0.57039855029414 126.904 > 121 123 I 0.19255865646992 0.41666666666667 0.57039855029414 126.904 > 121 124 I 0.69255865646992 0.41666666666667 0.57039855029414 126.904 > 121 125 I 0.19255865646992 0.75000000000000 0.57039855029414 126.904 > 121 126 I 0.69255865646992 0.75000000000000 0.57039855029414 126.904 > 121 127 I 0.15448679705046 0.25000000000000 0.27895631024137 126.904 > 127 128 I 0.65448679705046 0.25000000000000 0.27895631024137 126.904 > 127 129 I 0.15448679705046 0.58333333333333 0.27895631024137 126.904 > 127 130 I 0.65448679705046 0.58333333333333 0.27895631024137 126.904 > 127 131 I 0.15448679705046 0.91666666666667 0.27895631024137 126.904 > 127 132 I 0.65448679705046 0.91666666666667 0.27895631024137 126.904 > 127 133 I 0.09551320294954 0.08333333333333 0.77895631024137 126.904 > 133 134 I 0.59551320294954 0.08333333333333 0.77895631024137 126.904 > 133 135 I 0.09551320294954 0.41666666666667 0.77895631024137 126.904 > 133 136 I 0.59551320294954 0.41666666666667 0.77895631024137 126.904 > 133 137 I 0.09551320294954 0.75000000000000 0.77895631024137 126.904 > 133 138 I 0.59551320294954 0.75000000000000 0.77895631024137 126.904 > 133 139 I 0.49801788981637 0.25000000000000 0.60024545637692 126.904 > 139 140 I 0.99801788981637 0.25000000000000 0.60024545637692 126.904 > 139 141 I 0.49801788981637 0.58333333333333 0.60024545637692 126.904 > 139 142 I 0.99801788981637 0.58333333333333 0.60024545637692 126.904 > 139 143 I 0.49801788981637 0.91666666666667 0.60024545637692 126.904 > 139 144 I 0.99801788981637 0.91666666666667 0.60024545637692 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7112758 0.0000000 0.0000000 0.0000000 4.0178707 0.0000000 0.0000000 0.0000000 3.7230049 -------------------------- Born effective charges -------------------------- 1 K 1.3489505 0.0000000 0.0764827 0.0000000 1.1248257 0.0000000 0.0232288 0.0000000 1.4512626 2 K 1.3489505 0.0000000 0.0764827 0.0000000 1.1248257 0.0000000 0.0232288 0.0000000 1.4512626 3 K 1.3489505 0.0000000 -0.0764827 0.0000000 1.1248257 0.0000000 -0.0232288 0.0000000 1.4512626 4 K 1.3489505 0.0000000 -0.0764827 0.0000000 1.1248257 0.0000000 -0.0232288 0.0000000 1.4512626 5 K 1.2054503 0.0000000 -0.1691913 0.0000000 1.3107361 0.0000000 -0.2390809 0.0000000 1.0841785 6 K 1.2054503 0.0000000 0.1691913 0.0000000 1.3107361 0.0000000 0.2390809 0.0000000 1.0841785 7 K 1.2054503 0.0000000 0.1691913 0.0000000 1.3107361 0.0000000 0.2390809 0.0000000 1.0841785 8 K 1.2054503 0.0000000 -0.1691913 0.0000000 1.3107361 0.0000000 -0.2390809 0.0000000 1.0841785 9 Ag 0.9346917 0.0000000 -0.0071361 0.0000000 1.2813587 0.0000000 -0.0572057 0.0000000 0.9470871 10 Ag 0.9346917 0.0000000 0.0071361 0.0000000 1.2813587 0.0000000 0.0572057 0.0000000 0.9470871 11 Ag 0.9346917 0.0000000 -0.0071361 0.0000000 1.2813587 0.0000000 -0.0572057 0.0000000 0.9470871 12 Ag 0.9346917 0.0000000 0.0071361 0.0000000 1.2813587 0.0000000 0.0572057 0.0000000 0.9470871 13 I -1.0759129 0.0000000 0.1666322 0.0000000 -1.7701152 0.0000000 0.0655366 0.0000000 -0.9248690 14 I -1.0759129 0.0000000 -0.1666322 0.0000000 -1.7701152 0.0000000 -0.0655366 0.0000000 -0.9248690 15 I -1.0658711 0.0000000 0.0076532 0.0000000 -0.9744106 0.0000000 0.0606751 0.0000000 -1.3969368 16 I -1.0658711 0.0000000 -0.0076532 0.0000000 -0.9744106 0.0000000 -0.0606751 0.0000000 -1.3969368 17 I -1.3473085 0.0000000 -0.0781263 0.0000000 -0.9723947 0.0000000 -0.1187449 0.0000000 -1.1607225 18 I -1.3473085 0.0000000 -0.0781263 0.0000000 -0.9723947 0.0000000 -0.1187449 0.0000000 -1.1607225 19 I -1.0759129 0.0000000 0.1666322 0.0000000 -1.7701152 0.0000000 0.0655366 0.0000000 -0.9248690 20 I -1.3473085 0.0000000 0.0781263 0.0000000 -0.9723947 0.0000000 0.1187449 0.0000000 -1.1607225 21 I -1.3473085 0.0000000 0.0781263 0.0000000 -0.9723947 0.0000000 0.1187449 0.0000000 -1.1607225 22 I -1.0658711 0.0000000 0.0076532 0.0000000 -0.9744106 0.0000000 0.0606751 0.0000000 -1.3969368 23 I -1.0658711 0.0000000 -0.0076532 0.0000000 -0.9744106 0.0000000 -0.0606751 0.0000000 -1.3969368 24 I -1.0759129 0.0000000 -0.1666322 0.0000000 -1.7701152 0.0000000 -0.0655366 0.0000000 -0.9248690 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 5 11 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 289, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.518 ( 0.000 0.000 0.000) 0.000 0.611 ( 0.000 0.000 0.000) 0.000 0.611 ( 0.000 0.000 0.000) 0.000 0.621 ( 0.000 0.000 0.000) 0.000 0.816 ( 0.000 0.000 0.000) 0.000 0.816 ( 0.000 0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.898 ( 0.000 0.000 0.000) 0.000 0.917 ( 0.000 0.000 0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.046 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.116 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.184 ( 0.000 0.000 0.000) 0.000 1.211 ( 0.000 0.000 0.000) 0.000 1.217 ( 0.000 0.000 0.000) 0.000 1.223 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.753 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.258 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( 12.842 0.000 0.000) 12.842 0.279 ( 13.037 0.000 0.000) 13.037 0.422 ( 20.036 0.000 0.000) 20.036 0.548 ( 2.577 0.000 0.000) 2.577 0.590 ( -1.402 0.000 0.000) 1.402 0.652 ( 3.349 0.000 0.000) 3.349 0.676 ( 5.770 0.000 0.000) 5.770 0.814 ( -0.294 0.000 0.000) 0.294 0.823 ( 0.710 0.000 0.000) 0.710 0.877 ( -6.137 0.000 0.000) 6.137 0.888 ( -1.363 0.000 0.000) 1.363 0.911 ( -6.246 0.000 0.000) 6.246 0.928 ( 3.533 0.000 0.000) 3.533 0.954 ( 3.640 0.000 0.000) 3.640 0.991 ( 3.937 0.000 0.000) 3.937 1.044 ( -3.793 0.000 0.000) 3.793 1.097 ( -1.354 0.000 0.000) 1.354 1.100 ( 5.180 0.000 0.000) 5.180 1.108 ( 0.929 0.000 0.000) 0.929 1.136 ( 0.643 0.000 0.000) 0.643 1.148 ( 1.421 0.000 0.000) 1.421 1.189 ( 0.368 0.000 0.000) 0.368 1.223 ( 0.313 0.000 0.000) 0.313 1.226 ( 1.169 0.000 0.000) 1.169 1.285 ( 4.107 0.000 0.000) 4.107 1.302 ( -4.498 0.000 0.000) 4.498 1.306 ( -4.187 0.000 0.000) 4.187 1.367 ( -2.127 0.000 0.000) 2.127 1.455 ( 1.170 0.000 0.000) 1.170 1.557 ( 1.461 0.000 0.000) 1.461 1.812 ( -7.173 0.000 0.000) 7.173 1.890 ( -5.416 0.000 0.000) 5.416 2.144 ( -2.588 0.000 0.000) 2.588 2.219 ( -4.277 0.000 0.000) 4.277 2.349 ( -0.290 0.000 0.000) 0.290 2.358 ( 0.727 0.000 0.000) 0.727 2.439 ( 1.955 0.000 0.000) 1.955 2.583 ( -2.187 0.000 0.000) 2.187 2.639 ( -3.383 0.000 0.000) 3.383 2.675 ( -3.145 0.000 0.000) 3.145 2.680 ( 0.994 0.000 0.000) 0.994 2.701 ( 0.333 0.000 0.000) 0.333 2.706 ( 1.930 0.000 0.000) 1.930 2.716 ( 0.376 0.000 0.000) 0.376 2.744 ( -0.102 0.000 0.000) 0.102 2.749 ( -0.489 0.000 0.000) 0.489 2.790 ( 0.188 0.000 0.000) 0.188 2.823 ( 0.825 0.000 0.000) 0.825 2.831 ( 2.481 0.000 0.000) 2.481 2.842 ( 1.660 0.000 0.000) 1.660 2.914 ( -1.503 0.000 0.000) 1.503 2.941 ( -0.800 0.000 0.000) 0.800 2.949 ( 0.621 0.000 0.000) 0.621 3.031 ( -2.361 0.000 0.000) 2.361 3.141 ( 1.167 0.000 0.000) 1.167 3.221 ( -0.055 0.000 0.000) 0.055 3.261 ( 0.149 0.000 0.000) 0.149 3.262 ( -2.562 0.000 0.000) 2.562 3.264 ( -0.022 0.000 0.000) 0.022 3.269 ( -0.158 0.000 0.000) 0.158 3.310 ( -0.085 0.000 0.000) 0.085 3.315 ( -0.223 0.000 0.000) 0.223 3.391 ( 2.550 0.000 0.000) 2.550 3.401 ( 1.847 0.000 0.000) 1.847 3.450 ( 2.860 0.000 0.000) 2.860 3.515 ( 6.311 0.000 0.000) 6.311 3.608 ( -0.343 0.000 0.000) 0.343 3.721 ( -0.924 0.000 0.000) 0.924 3.733 ( 1.067 0.000 0.000) 1.067 3.796 ( 2.017 0.000 0.000) 2.017 3.918 ( -0.779 0.000 0.000) 0.779 3.978 ( -2.563 0.000 0.000) 2.563 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 8.363 0.000 0.000) 8.363 0.511 ( 12.118 0.000 0.000) 12.118 0.587 ( -0.034 0.000 0.000) 0.034 0.608 ( 3.296 0.000 0.000) 3.296 0.691 ( -2.477 0.000 0.000) 2.477 0.724 ( -4.634 0.000 0.000) 4.634 0.773 ( 0.713 0.000 0.000) 0.713 0.783 ( 2.617 0.000 0.000) 2.617 0.803 ( -0.692 0.000 0.000) 0.692 0.814 ( 9.320 0.000 0.000) 9.320 0.838 ( -3.467 0.000 0.000) 3.467 0.861 ( 4.150 0.000 0.000) 4.150 0.957 ( -4.648 0.000 0.000) 4.648 1.000 ( -4.247 0.000 0.000) 4.247 1.021 ( 5.224 0.000 0.000) 5.224 1.050 ( 4.855 0.000 0.000) 4.855 1.093 ( 2.041 0.000 0.000) 2.041 1.116 ( -3.334 0.000 0.000) 3.334 1.121 ( -1.298 0.000 0.000) 1.298 1.188 ( -6.205 0.000 0.000) 6.205 1.190 ( 2.102 0.000 0.000) 2.102 1.196 ( 0.376 0.000 0.000) 0.376 1.203 ( 3.677 0.000 0.000) 3.677 1.219 ( -0.821 0.000 0.000) 0.821 1.220 ( -2.865 0.000 0.000) 2.865 1.233 ( -0.448 0.000 0.000) 0.448 1.337 ( 0.008 0.000 0.000) 0.008 1.339 ( 0.841 0.000 0.000) 0.841 1.509 ( 4.804 0.000 0.000) 4.804 1.616 ( 4.662 0.000 0.000) 4.662 1.648 ( -8.345 0.000 0.000) 8.345 1.747 ( -7.793 0.000 0.000) 7.793 2.118 ( 0.135 0.000 0.000) 0.135 2.146 ( -2.583 0.000 0.000) 2.583 2.337 ( -0.384 0.000 0.000) 0.384 2.350 ( -1.304 0.000 0.000) 1.304 2.481 ( 2.054 0.000 0.000) 2.054 2.524 ( -2.573 0.000 0.000) 2.573 2.600 ( -0.520 0.000 0.000) 0.520 2.614 ( -1.920 0.000 0.000) 1.920 2.707 ( 0.612 0.000 0.000) 0.612 2.707 ( 1.079 0.000 0.000) 1.079 2.717 ( -0.699 0.000 0.000) 0.699 2.733 ( -1.066 0.000 0.000) 1.066 2.735 ( 0.706 0.000 0.000) 0.706 2.742 ( -0.166 0.000 0.000) 0.166 2.816 ( 2.443 0.000 0.000) 2.443 2.855 ( 2.119 0.000 0.000) 2.119 2.871 ( -2.646 0.000 0.000) 2.646 2.872 ( 0.939 0.000 0.000) 0.939 2.880 ( 1.971 0.000 0.000) 1.971 2.917 ( -1.579 0.000 0.000) 1.579 2.961 ( 0.538 0.000 0.000) 0.538 2.984 ( -1.961 0.000 0.000) 1.961 3.176 ( 1.844 0.000 0.000) 1.844 3.207 ( -1.200 0.000 0.000) 1.200 3.242 ( 0.276 0.000 0.000) 0.276 3.256 ( -0.697 0.000 0.000) 0.697 3.264 ( 0.041 0.000 0.000) 0.041 3.266 ( -0.151 0.000 0.000) 0.151 3.309 ( -0.002 0.000 0.000) 0.002 3.311 ( -0.191 0.000 0.000) 0.191 3.446 ( 2.379 0.000 0.000) 2.379 3.458 ( 3.680 0.000 0.000) 3.680 3.478 ( -0.316 0.000 0.000) 0.316 3.529 ( -2.976 0.000 0.000) 2.976 3.664 ( 3.370 0.000 0.000) 3.370 3.701 ( -1.039 0.000 0.000) 1.039 3.776 ( 3.369 0.000 0.000) 3.369 3.827 ( 0.030 0.000 0.000) 0.030 3.904 ( -0.492 0.000 0.000) 0.492 3.916 ( -2.585 0.000 0.000) 2.585 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.217 ( 0.000 11.192 0.000) 11.192 0.271 ( 0.000 13.872 0.000) 13.872 0.426 ( 0.000 20.259 0.000) 20.259 0.560 ( 0.000 3.885 0.000) 3.885 0.632 ( 0.000 1.224 0.000) 1.224 0.680 ( 0.000 6.949 0.000) 6.949 0.684 ( 0.000 6.523 0.000) 6.523 0.881 ( 0.000 5.192 0.000) 5.192 0.897 ( 0.000 0.266 0.000) 0.266 0.909 ( 0.000 2.258 0.000) 2.258 0.929 ( 0.000 4.866 0.000) 4.866 0.946 ( 0.000 8.104 0.000) 8.104 0.961 ( 0.000 0.381 0.000) 0.381 0.969 ( 0.000 3.571 0.000) 3.571 1.008 ( 0.000 3.059 0.000) 3.059 1.046 ( 0.000 0.512 0.000) 0.512 1.105 ( 0.000 0.008 0.000) 0.008 1.105 ( 0.000 0.411 0.000) 0.411 1.132 ( 0.000 2.808 0.000) 2.808 1.146 ( 0.000 2.690 0.000) 2.690 1.172 ( 0.000 3.359 0.000) 3.359 1.195 ( 0.000 -0.110 0.000) 0.110 1.202 ( 0.000 -0.392 0.000) 0.392 1.210 ( 0.000 0.825 0.000) 0.825 1.234 ( 0.000 0.990 0.000) 0.990 1.348 ( 0.000 -0.171 0.000) 0.171 1.348 ( 0.000 -0.238 0.000) 0.238 1.398 ( 0.000 0.854 0.000) 0.854 1.463 ( 0.000 2.137 0.000) 2.137 1.558 ( 0.000 1.339 0.000) 1.339 1.854 ( 0.000 -4.033 0.000) 4.033 1.898 ( 0.000 -4.564 0.000) 4.564 2.188 ( 0.000 0.596 0.000) 0.596 2.262 ( 0.000 -1.470 0.000) 1.470 2.339 ( 0.000 -0.799 0.000) 0.799 2.344 ( 0.000 0.307 0.000) 0.307 2.387 ( 0.000 -2.463 0.000) 2.463 2.417 ( 0.000 -2.793 0.000) 2.793 2.571 ( 0.000 -3.008 0.000) 3.008 2.631 ( 0.000 -1.965 0.000) 1.965 2.678 ( 0.000 0.394 0.000) 0.394 2.698 ( 0.000 -1.625 0.000) 1.625 2.725 ( 0.000 -2.064 0.000) 2.064 2.761 ( 0.000 2.963 0.000) 2.963 2.769 ( 0.000 0.164 0.000) 0.164 2.774 ( 0.000 5.997 0.000) 5.997 2.826 ( 0.000 4.674 0.000) 4.674 2.831 ( 0.000 3.818 0.000) 3.818 2.840 ( 0.000 4.291 0.000) 4.291 2.901 ( 0.000 5.700 0.000) 5.700 2.903 ( 0.000 -1.273 0.000) 1.273 2.920 ( 0.000 -2.167 0.000) 2.167 2.999 ( 0.000 4.467 0.000) 4.467 3.044 ( 0.000 -1.338 0.000) 1.338 3.090 ( 0.000 -3.240 0.000) 3.240 3.164 ( 0.000 -0.360 0.000) 0.360 3.279 ( 0.000 2.120 0.000) 2.120 3.282 ( 0.000 0.353 0.000) 0.353 3.309 ( 0.000 -2.198 0.000) 2.198 3.326 ( 0.000 0.829 0.000) 0.829 3.335 ( 0.000 2.131 0.000) 2.131 3.380 ( 0.000 -0.170 0.000) 0.170 3.396 ( 0.000 3.305 0.000) 3.305 3.410 ( 0.000 0.396 0.000) 0.396 3.412 ( 0.000 1.957 0.000) 1.957 3.422 ( 0.000 -0.021 0.000) 0.021 3.592 ( 0.000 -2.358 0.000) 2.358 3.687 ( 0.000 -3.721 0.000) 3.721 3.734 ( 0.000 -3.681 0.000) 3.681 3.772 ( 0.000 -5.426 0.000) 5.426 3.898 ( 0.000 -2.836 0.000) 2.836 3.960 ( 0.000 -0.555 0.000) 0.555 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 6.972 6.058 0.000) 9.237 0.323 ( 8.909 6.366 0.000) 10.950 0.585 ( 2.011 3.687 0.000) 4.199 0.619 ( 9.612 8.777 0.000) 13.016 0.644 ( 1.828 4.416 0.000) 4.779 0.650 ( 2.864 6.459 0.000) 7.065 0.763 ( 3.675 5.898 0.000) 6.949 0.864 ( -1.795 2.537 0.000) 3.108 0.879 ( -5.263 0.904 0.000) 5.340 0.892 ( -1.029 2.052 0.000) 2.295 0.894 ( -2.333 1.704 0.000) 2.888 0.929 ( -0.436 5.940 0.000) 5.956 0.967 ( -2.009 -1.353 0.000) 2.422 0.989 ( 0.502 3.850 0.000) 3.882 1.009 ( 4.704 6.960 0.000) 8.400 1.059 ( -1.188 0.818 0.000) 1.443 1.116 ( 5.184 2.163 0.000) 5.617 1.118 ( 0.899 1.020 0.000) 1.360 1.119 ( -1.690 2.184 0.000) 2.762 1.155 ( 0.521 1.980 0.000) 2.047 1.194 ( 1.930 4.172 0.000) 4.596 1.203 ( 0.402 1.349 0.000) 1.407 1.217 ( 1.384 -0.125 0.000) 1.390 1.221 ( 1.653 -0.370 0.000) 1.694 1.289 ( 3.295 0.339 0.000) 3.313 1.295 ( -4.353 -0.450 0.000) 4.376 1.308 ( -3.678 0.488 0.000) 3.710 1.380 ( -1.865 1.300 0.000) 2.273 1.484 ( 1.985 2.850 0.000) 3.473 1.569 ( 1.448 1.325 0.000) 1.963 1.799 ( -4.935 -1.380 0.000) 5.124 1.865 ( -3.656 -2.637 0.000) 4.508 2.155 ( -2.396 1.197 0.000) 2.679 2.205 ( -4.001 -1.088 0.000) 4.146 2.333 ( -0.181 -1.112 0.000) 1.127 2.346 ( -0.047 -1.044 0.000) 1.045 2.409 ( 1.811 -2.703 0.000) 3.253 2.541 ( 4.955 -7.429 0.000) 8.929 2.551 ( -2.058 -2.646 0.000) 3.352 2.597 ( -2.700 -2.495 0.000) 3.676 2.675 ( 0.347 -0.932 0.000) 0.994 2.686 ( -1.244 -0.703 0.000) 1.429 2.736 ( 0.971 -0.197 0.000) 0.991 2.755 ( 0.478 5.052 0.000) 5.074 2.764 ( 0.640 0.412 0.000) 0.761 2.814 ( -1.023 4.913 0.000) 5.018 2.828 ( 2.668 3.978 0.000) 4.790 2.837 ( 0.590 4.261 0.000) 4.302 2.837 ( 0.259 2.807 0.000) 2.819 2.910 ( 0.250 -1.106 0.000) 1.133 2.916 ( 1.360 4.974 0.000) 5.156 2.952 ( 2.055 -1.574 0.000) 2.589 2.997 ( -0.305 4.844 0.000) 4.854 3.020 ( -2.021 -0.945 0.000) 2.231 3.101 ( 1.123 -3.193 0.000) 3.385 3.159 ( -0.562 -0.895 0.000) 1.056 3.235 ( -1.849 -0.735 0.000) 1.990 3.261 ( -1.439 1.125 0.000) 1.826 3.323 ( -0.269 0.821 0.000) 0.864 3.329 ( -0.086 2.957 0.000) 2.959 3.336 ( 0.577 2.611 0.000) 2.675 3.385 ( 0.066 1.568 0.000) 1.570 3.409 ( 0.281 2.040 0.000) 2.059 3.414 ( 1.435 2.016 0.000) 2.475 3.442 ( 2.090 -0.903 0.000) 2.277 3.492 ( 5.888 -2.105 0.000) 6.253 3.577 ( -1.258 -2.862 0.000) 3.126 3.698 ( 1.211 -3.410 0.000) 3.619 3.733 ( -2.340 -1.632 0.000) 2.853 3.756 ( 1.650 -3.953 0.000) 4.284 3.884 ( -1.165 -3.153 0.000) 3.361 3.911 ( -3.388 -3.759 0.000) 5.060 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 12.019 -1.302 0.000) 12.090 0.524 ( 10.264 2.329 0.000) 10.525 0.639 ( 3.284 3.347 0.000) 4.689 0.665 ( -2.860 5.136 0.000) 5.879 0.697 ( 1.187 0.281 0.000) 1.220 0.713 ( -4.020 1.310 0.000) 4.228 0.743 ( -3.859 -0.129 0.000) 3.861 0.805 ( -3.825 -0.634 0.000) 3.877 0.847 ( -1.442 -0.584 0.000) 1.556 0.856 ( 2.458 5.902 0.000) 6.394 0.872 ( 0.384 3.938 0.000) 3.957 0.912 ( -2.224 1.141 0.000) 2.499 0.943 ( 4.141 5.536 0.000) 6.913 1.033 ( -2.878 1.229 0.000) 3.130 1.046 ( 4.064 2.418 0.000) 4.729 1.085 ( 2.509 2.615 0.000) 3.625 1.125 ( -3.405 0.851 0.000) 3.509 1.140 ( -0.198 0.993 0.000) 1.013 1.142 ( 4.641 5.672 0.000) 7.329 1.184 ( 0.387 -0.237 0.000) 0.454 1.195 ( -2.884 1.006 0.000) 3.055 1.225 ( -2.650 2.657 0.000) 3.752 1.226 ( 1.624 1.463 0.000) 2.186 1.241 ( 0.066 2.039 0.000) 2.040 1.250 ( 1.809 3.568 0.000) 4.000 1.260 ( 0.485 3.305 0.000) 3.340 1.330 ( 0.608 -0.782 0.000) 0.991 1.338 ( -1.310 0.676 0.000) 1.474 1.552 ( 4.986 3.930 0.000) 6.349 1.630 ( 4.866 1.614 0.000) 5.127 1.676 ( -6.738 2.497 0.000) 7.186 1.755 ( -6.677 0.728 0.000) 6.717 2.121 ( -0.589 0.556 0.000) 0.810 2.138 ( -2.244 -0.405 0.000) 2.281 2.327 ( -0.187 -0.998 0.000) 1.016 2.335 ( -0.862 -1.417 0.000) 1.658 2.449 ( 2.122 -2.844 0.000) 3.548 2.496 ( -2.689 -2.470 0.000) 3.651 2.564 ( -0.572 -2.441 0.000) 2.508 2.567 ( -0.563 -3.555 0.000) 3.599 2.682 ( 0.330 -1.582 0.000) 1.616 2.683 ( 0.245 -1.242 0.000) 1.266 2.759 ( 1.007 0.266 0.000) 1.042 2.771 ( -0.200 1.181 0.000) 1.198 2.773 ( 1.121 5.245 0.000) 5.364 2.794 ( -0.924 4.993 0.000) 5.078 2.838 ( 0.639 3.048 0.000) 3.114 2.845 ( 0.290 1.782 0.000) 1.805 2.892 ( 2.245 3.770 0.000) 4.387 2.911 ( -0.136 0.840 0.000) 0.851 2.946 ( 1.348 3.455 0.000) 3.708 2.964 ( -0.569 2.031 0.000) 2.110 2.983 ( -1.173 1.039 0.000) 1.567 2.987 ( -0.775 4.196 0.000) 4.267 3.127 ( 1.176 -3.839 0.000) 4.015 3.145 ( -0.703 -3.211 0.000) 3.288 3.220 ( 0.113 -0.341 0.000) 0.359 3.234 ( -1.149 -0.030 0.000) 1.149 3.320 ( 0.058 1.255 0.000) 1.256 3.324 ( -0.289 2.124 0.000) 2.143 3.351 ( 0.949 4.739 0.000) 4.833 3.372 ( -0.984 4.994 0.000) 5.090 3.442 ( 1.936 -0.513 0.000) 2.002 3.453 ( 2.544 -0.273 0.000) 2.559 3.464 ( -0.094 -1.430 0.000) 1.433 3.513 ( -2.866 -1.567 0.000) 3.266 3.626 ( 4.533 -4.111 0.000) 6.120 3.688 ( -2.161 -2.007 0.000) 2.949 3.736 ( 2.680 -3.562 0.000) 4.457 3.786 ( -0.235 -3.894 0.000) 3.901 3.848 ( -1.768 -5.874 0.000) 6.135 3.858 ( -1.334 -4.260 0.000) 4.464 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 0.000 10.464 0.000) 10.464 0.528 ( 0.000 12.589 0.000) 12.589 0.647 ( 0.000 4.851 0.000) 4.851 0.672 ( 0.000 2.993 0.000) 2.993 0.718 ( 0.000 9.696 0.000) 9.696 0.813 ( 0.000 5.779 0.000) 5.779 0.868 ( 0.000 9.877 0.000) 9.877 0.922 ( 0.000 2.194 0.000) 2.194 0.954 ( 0.000 1.926 0.000) 1.926 0.962 ( 0.000 0.953 0.000) 0.953 0.977 ( 0.000 2.474 0.000) 2.474 1.019 ( 0.000 9.541 0.000) 9.541 1.040 ( 0.000 3.651 0.000) 3.651 1.081 ( 0.000 3.614 0.000) 3.614 1.088 ( 0.000 5.017 0.000) 5.017 1.100 ( 0.000 -0.581 0.000) 0.581 1.116 ( 0.000 0.597 0.000) 0.597 1.125 ( 0.000 2.267 0.000) 2.267 1.167 ( 0.000 -1.755 0.000) 1.755 1.201 ( 0.000 3.746 0.000) 3.746 1.206 ( 0.000 3.420 0.000) 3.420 1.214 ( 0.000 4.408 0.000) 4.408 1.253 ( 0.000 1.010 0.000) 1.010 1.282 ( 0.000 5.799 0.000) 5.799 1.299 ( 0.000 9.707 0.000) 9.707 1.344 ( 0.000 0.030 0.000) 0.030 1.352 ( 0.000 0.377 0.000) 0.377 1.439 ( 0.000 4.301 0.000) 4.301 1.520 ( 0.000 3.398 0.000) 3.398 1.590 ( 0.000 1.713 0.000) 1.713 1.758 ( 0.000 -5.474 0.000) 5.474 1.778 ( 0.000 -7.334 0.000) 7.334 2.212 ( 0.000 1.656 0.000) 1.656 2.228 ( 0.000 -1.861 0.000) 1.861 2.312 ( 0.000 -2.335 0.000) 2.335 2.343 ( 0.000 -1.442 0.000) 1.442 2.350 ( 0.000 0.224 0.000) 0.224 2.380 ( 0.000 -1.300 0.000) 1.300 2.494 ( 0.000 -4.801 0.000) 4.801 2.573 ( 0.000 -5.428 0.000) 5.428 2.673 ( 0.000 0.544 0.000) 0.544 2.694 ( 0.000 1.606 0.000) 1.606 2.708 ( 0.000 2.846 0.000) 2.846 2.772 ( 0.000 0.667 0.000) 0.667 2.842 ( 0.000 -2.965 0.000) 2.965 2.863 ( 0.000 -3.393 0.000) 3.393 2.883 ( 0.000 7.134 0.000) 7.134 2.902 ( 0.000 6.388 0.000) 6.388 2.932 ( 0.000 5.728 0.000) 5.728 2.934 ( 0.000 4.452 0.000) 4.452 2.950 ( 0.000 5.885 0.000) 5.885 2.981 ( 0.000 0.216 0.000) 0.216 3.014 ( 0.000 -0.861 0.000) 0.861 3.059 ( 0.000 2.122 0.000) 2.122 3.064 ( 0.000 2.167 0.000) 2.167 3.148 ( 0.000 -1.205 0.000) 1.205 3.261 ( 0.000 -2.352 0.000) 2.352 3.263 ( 0.000 -2.112 0.000) 2.112 3.326 ( 0.000 2.147 0.000) 2.147 3.344 ( 0.000 0.793 0.000) 0.793 3.379 ( 0.000 2.002 0.000) 2.002 3.380 ( 0.000 0.482 0.000) 0.482 3.424 ( 0.000 0.473 0.000) 0.473 3.426 ( 0.000 1.259 0.000) 1.259 3.440 ( 0.000 0.303 0.000) 0.303 3.462 ( 0.000 2.105 0.000) 2.105 3.539 ( 0.000 -2.607 0.000) 2.607 3.593 ( 0.000 -5.550 0.000) 5.550 3.640 ( 0.000 -5.715 0.000) 5.715 3.656 ( 0.000 -5.224 0.000) 5.224 3.833 ( 0.000 -3.596 0.000) 3.596 3.942 ( 0.000 -1.365 0.000) 1.365 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -2.698 12.389 0.000) 12.679 0.474 ( 4.552 8.548 0.000) 9.685 0.675 ( 1.571 5.010 0.000) 5.250 0.716 ( 4.831 2.749 0.000) 5.559 0.716 ( -1.194 5.675 0.000) 5.799 0.820 ( 0.372 5.665 0.000) 5.678 0.884 ( -3.286 0.873 0.000) 3.400 0.885 ( -3.427 1.576 0.000) 3.772 0.907 ( 0.168 7.085 0.000) 7.087 0.936 ( -7.325 1.205 0.000) 7.423 0.951 ( -0.658 3.692 0.000) 3.750 0.981 ( -0.080 2.460 0.000) 2.461 1.051 ( 0.949 5.903 0.000) 5.979 1.065 ( 1.449 4.914 0.000) 5.123 1.081 ( 0.021 1.804 0.000) 1.804 1.136 ( 0.027 0.293 0.000) 0.294 1.146 ( 1.465 1.340 0.000) 1.986 1.170 ( -0.807 4.571 0.000) 4.642 1.185 ( -0.687 -0.803 0.000) 1.057 1.186 ( 3.374 4.735 0.000) 5.814 1.199 ( 1.340 0.618 0.000) 1.475 1.217 ( 1.369 2.619 0.000) 2.955 1.290 ( -1.150 2.689 0.000) 2.925 1.295 ( 2.903 2.081 0.000) 3.572 1.309 ( -2.292 1.794 0.000) 2.910 1.325 ( 2.336 9.738 0.000) 10.014 1.336 ( 0.014 3.224 0.000) 3.224 1.432 ( -0.770 4.978 0.000) 5.037 1.550 ( 2.906 3.663 0.000) 4.675 1.606 ( 1.895 2.213 0.000) 2.913 1.761 ( -0.358 -2.516 0.000) 2.541 1.790 ( 0.375 -4.990 0.000) 5.004 2.187 ( -2.238 1.873 0.000) 2.919 2.191 ( -2.755 -0.246 0.000) 2.766 2.306 ( -0.483 -2.090 0.000) 2.146 2.322 ( -1.758 -1.540 0.000) 2.337 2.357 ( 1.439 -2.119 0.000) 2.562 2.443 ( 4.303 -3.340 0.000) 5.447 2.494 ( -1.138 -3.109 0.000) 3.311 2.541 ( -1.749 -3.892 0.000) 4.267 2.674 ( 0.323 1.383 0.000) 1.420 2.696 ( -0.625 2.037 0.000) 2.131 2.726 ( 0.999 1.390 0.000) 1.712 2.766 ( 0.564 0.683 0.000) 0.886 2.849 ( 0.573 -2.436 0.000) 2.502 2.869 ( 0.340 -2.776 0.000) 2.797 2.879 ( -0.173 6.496 0.000) 6.499 2.931 ( 1.642 5.124 0.000) 5.380 2.935 ( 0.206 3.828 0.000) 3.834 2.946 ( 1.404 4.879 0.000) 5.077 2.951 ( 0.047 5.394 0.000) 5.394 2.971 ( -0.120 0.746 0.000) 0.755 3.022 ( 0.677 -0.050 0.000) 0.679 3.058 ( 0.128 1.708 0.000) 1.713 3.078 ( 0.939 2.921 0.000) 3.068 3.143 ( -0.548 -1.134 0.000) 1.260 3.229 ( -0.722 0.092 0.000) 0.728 3.293 ( -2.473 1.723 0.000) 3.014 3.336 ( 4.119 -3.873 0.000) 5.654 3.342 ( -0.431 1.219 0.000) 1.293 3.378 ( -0.375 2.267 0.000) 2.297 3.390 ( 0.948 -0.089 0.000) 0.953 3.421 ( 0.370 -1.040 0.000) 1.104 3.439 ( 1.046 1.111 0.000) 1.526 3.465 ( 0.074 2.099 0.000) 2.100 3.467 ( 2.016 0.037 0.000) 2.016 3.517 ( -1.838 -2.797 0.000) 3.347 3.616 ( 1.897 -4.651 0.000) 5.023 3.630 ( -1.746 -7.295 0.000) 7.501 3.659 ( 1.284 -5.184 0.000) 5.341 3.813 ( -1.805 -3.834 0.000) 4.237 3.878 ( -5.448 -0.810 0.000) 5.508 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 6.896 4.463 0.000) 8.214 0.595 ( 6.691 4.409 0.000) 8.013 0.682 ( -5.125 0.480 0.000) 5.148 0.719 ( 1.149 1.512 0.000) 1.899 0.756 ( -5.873 3.750 0.000) 6.968 0.756 ( -1.811 5.346 0.000) 5.644 0.797 ( -2.891 4.806 0.000) 5.609 0.799 ( -3.711 0.556 0.000) 3.752 0.858 ( 4.728 2.493 0.000) 5.345 0.927 ( -0.009 3.137 0.000) 3.137 0.965 ( 0.310 3.063 0.000) 3.078 0.979 ( -0.990 3.791 0.000) 3.919 1.054 ( -0.128 6.038 0.000) 6.039 1.069 ( -1.108 2.715 0.000) 2.933 1.115 ( 1.079 4.454 0.000) 4.583 1.127 ( 1.081 1.551 0.000) 1.891 1.128 ( -0.585 -0.422 0.000) 0.721 1.159 ( -1.244 1.626 0.000) 2.048 1.177 ( 1.450 0.757 0.000) 1.636 1.223 ( -2.868 1.110 0.000) 3.075 1.244 ( 1.424 -0.475 0.000) 1.501 1.251 ( 1.561 1.810 0.000) 2.390 1.260 ( 1.558 2.027 0.000) 2.557 1.283 ( -0.982 2.545 0.000) 2.727 1.329 ( 1.255 2.858 0.000) 3.122 1.349 ( -0.051 3.883 0.000) 3.883 1.383 ( 2.299 9.069 0.000) 9.356 1.411 ( -1.067 7.292 0.000) 7.370 1.631 ( 4.860 3.763 0.000) 6.147 1.676 ( 4.680 2.760 0.000) 5.433 1.723 ( -3.576 1.993 0.000) 4.094 1.763 ( -3.229 -0.230 0.000) 3.237 2.145 ( -1.348 1.792 0.000) 2.243 2.145 ( -1.381 1.246 0.000) 1.860 2.297 ( -0.273 -2.104 0.000) 2.121 2.299 ( -0.554 -2.227 0.000) 2.295 2.395 ( 2.269 -2.401 0.000) 3.303 2.446 ( -2.773 -2.520 0.000) 3.747 2.505 ( 1.616 -2.905 0.000) 3.324 2.523 ( -0.577 -2.075 0.000) 2.154 2.681 ( 0.210 1.414 0.000) 1.430 2.683 ( -0.246 1.788 0.000) 1.805 2.746 ( 1.152 0.294 0.000) 1.189 2.769 ( -0.810 0.218 0.000) 0.839 2.868 ( 1.055 -0.589 0.000) 1.208 2.879 ( -0.024 4.061 0.000) 4.061 2.885 ( 1.254 -0.072 0.000) 1.256 2.913 ( -1.500 0.144 0.000) 1.507 2.947 ( 0.096 4.372 0.000) 4.373 2.949 ( -0.155 5.414 0.000) 5.417 2.980 ( 1.632 1.952 0.000) 2.545 2.997 ( 0.605 3.603 0.000) 3.654 3.045 ( 1.948 1.672 0.000) 2.567 3.074 ( 1.669 1.034 0.000) 1.964 3.080 ( -0.975 4.376 0.000) 4.483 3.118 ( -2.061 -0.342 0.000) 2.090 3.226 ( 0.410 1.055 0.000) 1.132 3.247 ( -1.742 1.297 0.000) 2.171 3.337 ( 0.239 0.549 0.000) 0.599 3.352 ( -1.066 0.182 0.000) 1.082 3.418 ( 1.733 -0.958 0.000) 1.980 3.422 ( 3.011 0.152 0.000) 3.015 3.434 ( 0.510 -0.477 0.000) 0.698 3.452 ( -0.096 2.178 0.000) 2.180 3.460 ( -0.457 0.945 0.000) 1.050 3.473 ( -2.025 -2.487 0.000) 3.207 3.520 ( 2.961 -4.841 0.000) 5.674 3.582 ( -2.869 -8.405 0.000) 8.881 3.663 ( 2.799 -3.669 0.000) 4.615 3.694 ( 1.408 -5.411 0.000) 5.592 3.767 ( -4.210 -1.732 0.000) 4.552 3.768 ( -2.360 -4.430 0.000) 5.020 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 0.000 8.857 0.000) 8.857 0.740 ( 0.000 4.696 0.000) 4.696 0.744 ( 0.000 4.275 0.000) 4.275 0.749 ( 0.000 10.267 0.000) 10.267 0.845 ( 0.000 3.847 0.000) 3.847 0.893 ( 0.000 3.052 0.000) 3.052 0.961 ( 0.000 2.047 0.000) 2.047 0.962 ( 0.000 1.473 0.000) 1.473 0.973 ( 0.000 0.611 0.000) 0.611 1.011 ( 0.000 0.441 0.000) 0.441 1.024 ( 0.000 4.913 0.000) 4.913 1.069 ( 0.000 -1.416 0.000) 1.416 1.099 ( 0.000 -0.794 0.000) 0.794 1.114 ( 0.000 -0.998 0.000) 0.998 1.120 ( 0.000 -0.598 0.000) 0.598 1.158 ( 0.000 2.748 0.000) 2.748 1.163 ( 0.000 2.458 0.000) 2.458 1.179 ( 0.000 6.440 0.000) 6.440 1.216 ( 0.000 4.496 0.000) 4.496 1.242 ( 0.000 1.156 0.000) 1.156 1.302 ( 0.000 6.115 0.000) 6.115 1.315 ( 0.000 8.558 0.000) 8.558 1.339 ( 0.000 0.873 0.000) 0.873 1.343 ( 0.000 9.246 0.000) 9.246 1.348 ( 0.000 -0.628 0.000) 0.628 1.385 ( 0.000 3.279 0.000) 3.279 1.503 ( 0.000 7.092 0.000) 7.092 1.551 ( 0.000 4.641 0.000) 4.641 1.599 ( 0.000 6.409 0.000) 6.409 1.611 ( 0.000 0.381 0.000) 0.381 1.641 ( 0.000 -5.417 0.000) 5.417 1.657 ( 0.000 -4.700 0.000) 4.700 2.193 ( 0.000 -1.746 0.000) 1.746 2.239 ( 0.000 0.861 0.000) 0.861 2.259 ( 0.000 -2.819 0.000) 2.819 2.329 ( 0.000 -0.356 0.000) 0.356 2.343 ( 0.000 -1.185 0.000) 1.185 2.355 ( 0.000 -1.307 0.000) 1.307 2.394 ( 0.000 -5.286 0.000) 5.286 2.453 ( 0.000 -6.246 0.000) 6.246 2.736 ( 0.000 5.319 0.000) 5.319 2.757 ( 0.000 0.357 0.000) 0.357 2.765 ( 0.000 -3.630 0.000) 3.630 2.778 ( 0.000 0.966 0.000) 0.966 2.782 ( 0.000 4.381 0.000) 4.381 2.835 ( 0.000 3.054 0.000) 3.054 2.929 ( 0.000 -2.132 0.000) 2.132 2.946 ( 0.000 -1.639 0.000) 1.639 3.006 ( 0.000 3.829 0.000) 3.829 3.013 ( 0.000 5.658 0.000) 5.658 3.032 ( 0.000 4.037 0.000) 4.037 3.051 ( 0.000 3.130 0.000) 3.130 3.083 ( 0.000 5.653 0.000) 5.653 3.104 ( 0.000 3.384 0.000) 3.384 3.120 ( 0.000 1.550 0.000) 1.550 3.125 ( 0.000 -0.855 0.000) 0.855 3.217 ( 0.000 -1.675 0.000) 1.675 3.232 ( 0.000 -0.498 0.000) 0.498 3.350 ( 0.000 0.547 0.000) 0.547 3.351 ( 0.000 -0.097 0.000) 0.097 3.398 ( 0.000 0.906 0.000) 0.906 3.410 ( 0.000 1.247 0.000) 1.247 3.417 ( 0.000 -4.542 0.000) 4.542 3.427 ( 0.000 -1.074 0.000) 1.074 3.444 ( 0.000 0.049 0.000) 0.049 3.444 ( 0.000 -0.234 0.000) 0.234 3.498 ( 0.000 -3.103 0.000) 3.103 3.502 ( 0.000 -1.385 0.000) 1.385 3.529 ( 0.000 -5.423 0.000) 5.423 3.631 ( 0.000 2.001 0.000) 2.001 3.763 ( 0.000 -3.644 0.000) 3.644 3.907 ( 0.000 -2.208 0.000) 2.208 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 1.924 7.804 0.000) 8.038 0.690 ( -4.338 10.609 0.000) 11.461 0.738 ( 0.295 1.975 0.000) 1.997 0.788 ( 2.982 4.580 0.000) 5.465 0.810 ( -2.697 3.339 0.000) 4.293 0.896 ( -0.572 2.773 0.000) 2.831 0.906 ( -3.633 1.769 0.000) 4.041 0.931 ( -2.342 3.973 0.000) 4.612 0.965 ( -5.215 1.327 0.000) 5.381 1.000 ( -1.088 1.344 0.000) 1.729 1.014 ( 0.770 0.557 0.000) 0.951 1.032 ( -0.264 4.826 0.000) 4.833 1.108 ( -1.002 -0.365 0.000) 1.066 1.111 ( -0.521 -0.943 0.000) 1.077 1.130 ( 1.000 -0.782 0.000) 1.270 1.146 ( 0.721 4.605 0.000) 4.661 1.172 ( 1.648 1.842 0.000) 2.472 1.214 ( 1.247 6.377 0.000) 6.497 1.231 ( 0.553 1.916 0.000) 1.995 1.236 ( -0.327 2.572 0.000) 2.593 1.246 ( -0.300 2.866 0.000) 2.881 1.306 ( -3.030 0.379 0.000) 3.054 1.311 ( -2.483 6.435 0.000) 6.897 1.341 ( -0.360 1.285 0.000) 1.334 1.389 ( 2.140 6.660 0.000) 6.995 1.394 ( 0.530 1.973 0.000) 2.043 1.515 ( 1.053 6.436 0.000) 6.521 1.553 ( -0.023 5.345 0.000) 5.345 1.624 ( 2.750 3.803 0.000) 4.693 1.652 ( 3.514 3.821 0.000) 5.191 1.682 ( 3.291 -5.358 0.000) 6.288 1.707 ( 3.559 -3.184 0.000) 4.776 2.188 ( -0.546 -0.281 0.000) 0.614 2.218 ( -2.056 1.139 0.000) 2.350 2.260 ( 0.014 -2.159 0.000) 2.159 2.285 ( -2.527 -2.124 0.000) 3.301 2.329 ( 0.544 -1.017 0.000) 1.153 2.390 ( 2.832 -2.536 0.000) 3.802 2.427 ( -0.670 -4.131 0.000) 4.185 2.456 ( 1.551 -4.438 0.000) 4.701 2.740 ( 0.334 5.297 0.000) 5.308 2.757 ( -0.765 0.738 0.000) 1.063 2.781 ( 0.834 -3.282 0.000) 3.387 2.789 ( 2.783 1.382 0.000) 3.107 2.791 ( 0.482 4.729 0.000) 4.753 2.831 ( -0.584 2.706 0.000) 2.768 2.915 ( -1.462 -2.466 0.000) 2.867 2.925 ( -1.731 -1.401 0.000) 2.227 3.015 ( 0.945 3.393 0.000) 3.522 3.030 ( 1.587 4.625 0.000) 4.890 3.035 ( 0.276 3.369 0.000) 3.380 3.062 ( 0.797 4.524 0.000) 4.594 3.086 ( 0.305 4.960 0.000) 4.969 3.116 ( -0.186 2.404 0.000) 2.411 3.117 ( 0.204 0.862 0.000) 0.886 3.121 ( 0.557 0.567 0.000) 0.795 3.229 ( 1.072 -2.575 0.000) 2.789 3.252 ( 1.710 -0.844 0.000) 1.907 3.316 ( -2.281 0.662 0.000) 2.375 3.361 ( -0.071 0.263 0.000) 0.273 3.388 ( -0.519 -0.309 0.000) 0.604 3.394 ( -1.427 -1.506 0.000) 2.075 3.411 ( -0.246 0.877 0.000) 0.911 3.424 ( 0.388 -5.185 0.000) 5.200 3.453 ( -0.202 -1.554 0.000) 1.567 3.458 ( 0.847 0.087 0.000) 0.851 3.495 ( 0.556 0.121 0.000) 0.569 3.528 ( -0.248 -3.888 0.000) 3.896 3.541 ( 2.717 -2.663 0.000) 3.805 3.605 ( -1.826 0.898 0.000) 2.035 3.742 ( -2.002 -3.589 0.000) 4.110 3.855 ( -4.738 -1.669 0.000) 5.023 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -0.158 7.910 0.000) 7.912 0.673 ( -0.570 3.665 0.000) 3.709 0.714 ( -0.499 3.273 0.000) 3.311 0.756 ( -2.523 2.488 0.000) 3.544 0.833 ( 0.960 3.229 0.000) 3.369 0.854 ( -2.385 5.817 0.000) 6.287 0.867 ( -0.855 5.092 0.000) 5.163 0.893 ( -1.908 4.519 0.000) 4.905 0.908 ( 2.491 2.799 0.000) 3.747 0.968 ( -2.247 1.027 0.000) 2.470 1.029 ( 0.522 4.216 0.000) 4.248 1.042 ( 0.649 2.069 0.000) 2.168 1.073 ( -0.898 -1.269 0.000) 1.555 1.091 ( -1.396 -1.448 0.000) 2.011 1.163 ( 1.353 0.812 0.000) 1.578 1.170 ( 0.737 2.201 0.000) 2.321 1.204 ( 1.133 4.303 0.000) 4.450 1.215 ( -0.572 4.745 0.000) 4.780 1.222 ( 0.021 3.044 0.000) 3.044 1.232 ( -0.185 1.285 0.000) 1.298 1.247 ( -1.858 0.715 0.000) 1.991 1.258 ( -1.622 1.195 0.000) 2.015 1.301 ( 2.488 3.558 0.000) 4.342 1.332 ( -0.665 2.791 0.000) 2.869 1.399 ( 0.070 1.243 0.000) 1.245 1.402 ( -0.148 3.052 0.000) 3.056 1.531 ( 0.605 4.580 0.000) 4.620 1.545 ( -0.730 5.008 0.000) 5.061 1.703 ( 4.045 3.497 0.000) 5.347 1.719 ( 2.467 1.955 0.000) 3.148 1.733 ( 1.160 -2.547 0.000) 2.798 1.750 ( -0.024 0.491 0.000) 0.491 2.175 ( -0.500 1.502 0.000) 1.583 2.179 ( -1.120 1.505 0.000) 1.877 2.258 ( -0.150 -1.572 0.000) 1.579 2.259 ( -0.445 -1.572 0.000) 1.634 2.355 ( 1.816 -2.009 0.000) 2.708 2.394 ( -1.969 -2.950 0.000) 3.547 2.447 ( 2.321 -3.289 0.000) 4.025 2.473 ( -0.231 -3.233 0.000) 3.241 2.746 ( 0.177 5.050 0.000) 5.053 2.747 ( -0.123 3.736 0.000) 3.738 2.794 ( 0.038 4.337 0.000) 4.337 2.801 ( -0.066 1.678 0.000) 1.680 2.822 ( 1.227 -1.809 0.000) 2.186 2.852 ( 2.854 -0.257 0.000) 2.865 2.869 ( -2.649 -2.301 0.000) 3.509 2.895 ( -1.490 -1.662 0.000) 2.232 3.032 ( 0.516 3.626 0.000) 3.662 3.037 ( -0.063 3.366 0.000) 3.367 3.067 ( 1.703 1.477 0.000) 2.254 3.078 ( 0.660 5.604 0.000) 5.643 3.091 ( -0.135 4.975 0.000) 4.977 3.100 ( -1.208 -0.989 0.000) 1.561 3.127 ( 1.523 2.658 0.000) 3.063 3.143 ( 0.487 1.930 0.000) 1.990 3.245 ( 0.457 -0.907 0.000) 1.016 3.268 ( -2.111 0.506 0.000) 2.171 3.297 ( 2.667 -3.590 0.000) 4.473 3.343 ( -1.591 -0.385 0.000) 1.637 3.378 ( -0.037 -2.229 0.000) 2.229 3.384 ( -0.209 -3.634 0.000) 3.640 3.411 ( 0.150 -0.913 0.000) 0.925 3.420 ( -0.765 -3.840 0.000) 3.916 3.448 ( 0.022 -0.758 0.000) 0.758 3.457 ( -0.775 -0.917 0.000) 1.201 3.507 ( 0.545 1.208 0.000) 1.325 3.516 ( -0.485 2.384 0.000) 2.433 3.602 ( 1.545 -3.688 0.000) 3.999 3.603 ( 2.848 -2.470 0.000) 3.770 3.696 ( -1.670 -3.191 0.000) 3.602 3.744 ( -5.445 -1.257 0.000) 5.588 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 0.000 6.745 0.000) 6.745 0.824 ( 0.000 3.729 0.000) 3.729 0.825 ( 0.000 3.795 0.000) 3.795 0.881 ( 0.000 0.679 0.000) 0.679 0.908 ( 0.000 5.523 0.000) 5.523 0.942 ( 0.000 1.044 0.000) 1.044 0.968 ( 0.000 -0.847 0.000) 0.847 0.987 ( 0.000 0.830 0.000) 0.830 1.009 ( 0.000 2.403 0.000) 2.403 1.017 ( 0.000 2.471 0.000) 2.471 1.034 ( 0.000 -1.895 0.000) 1.895 1.064 ( 0.000 -1.714 0.000) 1.714 1.087 ( 0.000 -2.430 0.000) 2.430 1.091 ( 0.000 1.676 0.000) 1.676 1.103 ( 0.000 -0.151 0.000) 0.151 1.179 ( 0.000 0.287 0.000) 0.287 1.226 ( 0.000 3.415 0.000) 3.415 1.266 ( 0.000 1.118 0.000) 1.118 1.273 ( 0.000 2.376 0.000) 2.376 1.315 ( 0.000 7.115 0.000) 7.115 1.337 ( 0.000 -0.376 0.000) 0.376 1.345 ( 0.000 -1.012 0.000) 1.012 1.399 ( 0.000 2.339 0.000) 2.339 1.450 ( 0.000 4.182 0.000) 4.182 1.460 ( 0.000 5.462 0.000) 5.462 1.500 ( 0.000 -4.395 0.000) 4.395 1.547 ( 0.000 9.789 0.000) 9.789 1.561 ( 0.000 2.266 0.000) 2.266 1.581 ( 0.000 -3.116 0.000) 3.116 1.618 ( 0.000 0.902 0.000) 0.902 1.659 ( 0.000 1.821 0.000) 1.821 1.746 ( 0.000 6.101 0.000) 6.101 2.165 ( 0.000 -1.067 0.000) 1.067 2.210 ( 0.000 -2.182 0.000) 2.182 2.244 ( 0.000 -0.112 0.000) 0.112 2.303 ( 0.000 -3.907 0.000) 3.907 2.304 ( 0.000 -2.670 0.000) 2.670 2.322 ( 0.000 -0.387 0.000) 0.387 2.331 ( 0.000 -1.125 0.000) 1.125 2.345 ( 0.000 -4.720 0.000) 4.720 2.679 ( 0.000 -4.315 0.000) 4.315 2.680 ( 0.000 -4.376 0.000) 4.376 2.848 ( 0.000 1.849 0.000) 1.849 2.848 ( 0.000 4.953 0.000) 4.953 2.896 ( 0.000 6.579 0.000) 6.579 2.913 ( 0.000 0.863 0.000) 0.863 2.936 ( 0.000 6.436 0.000) 6.436 2.938 ( 0.000 1.211 0.000) 1.211 3.062 ( 0.000 -0.640 0.000) 0.640 3.063 ( 0.000 2.482 0.000) 2.482 3.077 ( 0.000 0.824 0.000) 0.824 3.086 ( 0.000 -2.300 0.000) 2.300 3.098 ( 0.000 2.229 0.000) 2.229 3.137 ( 0.000 1.916 0.000) 1.916 3.167 ( 0.000 2.472 0.000) 2.472 3.188 ( 0.000 4.080 0.000) 4.080 3.228 ( 0.000 1.500 0.000) 1.500 3.238 ( 0.000 0.734 0.000) 0.734 3.318 ( 0.000 -4.444 0.000) 4.444 3.342 ( 0.000 -0.968 0.000) 0.968 3.348 ( 0.000 -1.045 0.000) 1.045 3.397 ( 0.000 -1.237 0.000) 1.237 3.398 ( 0.000 -1.287 0.000) 1.287 3.414 ( 0.000 -0.104 0.000) 0.104 3.450 ( 0.000 0.825 0.000) 0.825 3.451 ( 0.000 0.188 0.000) 0.188 3.451 ( 0.000 -1.966 0.000) 1.966 3.480 ( 0.000 -1.070 0.000) 1.070 3.487 ( 0.000 0.970 0.000) 0.970 3.682 ( 0.000 2.813 0.000) 2.813 3.689 ( 0.000 -4.159 0.000) 4.159 3.858 ( 0.000 -2.889 0.000) 2.889 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.20 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -0.136 6.061 0.000) 6.062 0.787 ( -1.013 3.260 0.000) 3.413 0.831 ( -3.476 2.773 0.000) 4.447 0.861 ( 1.149 2.984 0.000) 3.198 0.888 ( -3.189 6.519 0.000) 7.257 0.936 ( 0.180 0.941 0.000) 0.958 0.953 ( -0.008 2.247 0.000) 2.247 0.979 ( -1.171 0.024 0.000) 1.172 0.991 ( -1.121 0.239 0.000) 1.146 1.001 ( -1.510 -0.790 0.000) 1.704 1.014 ( -0.675 2.272 0.000) 2.370 1.092 ( -0.590 0.329 0.000) 0.676 1.093 ( 1.858 -1.264 0.000) 2.247 1.101 ( 0.186 0.942 0.000) 0.961 1.104 ( 0.775 -1.293 0.000) 1.508 1.192 ( 0.155 0.422 0.000) 0.450 1.233 ( 1.463 3.262 0.000) 3.575 1.265 ( -0.475 0.562 0.000) 0.736 1.285 ( 0.718 1.677 0.000) 1.825 1.297 ( -1.631 5.899 0.000) 6.120 1.320 ( -1.254 0.193 0.000) 1.269 1.362 ( -1.957 5.902 0.000) 6.218 1.366 ( 1.600 1.134 0.000) 1.961 1.431 ( -3.192 4.621 0.000) 5.617 1.438 ( -0.941 3.744 0.000) 3.860 1.494 ( -1.460 4.624 0.000) 4.849 1.535 ( 2.726 -4.940 0.000) 5.643 1.572 ( -1.114 2.607 0.000) 2.835 1.622 ( 2.455 -3.371 0.000) 4.170 1.670 ( 3.571 1.438 0.000) 3.850 1.676 ( 2.496 0.564 0.000) 2.559 1.760 ( 0.998 4.345 0.000) 4.458 2.180 ( 1.167 -0.343 0.000) 1.216 2.227 ( 1.294 -1.452 0.000) 1.945 2.228 ( -1.826 -0.072 0.000) 1.827 2.254 ( -0.862 -0.806 0.000) 1.180 2.311 ( -0.609 -0.863 0.000) 1.056 2.343 ( 1.181 -2.272 0.000) 2.561 2.344 ( -0.107 -4.039 0.000) 4.040 2.369 ( 2.535 -4.615 0.000) 5.265 2.695 ( 1.868 -3.511 0.000) 3.977 2.706 ( 2.084 -3.678 0.000) 4.227 2.843 ( -0.779 3.407 0.000) 3.495 2.857 ( 0.129 0.249 0.000) 0.280 2.901 ( -0.627 2.781 0.000) 2.850 2.905 ( 0.840 6.775 0.000) 6.826 2.926 ( -0.734 2.664 0.000) 2.763 2.933 ( -0.241 6.599 0.000) 6.604 3.061 ( 0.105 -0.019 0.000) 0.106 3.062 ( 0.004 2.006 0.000) 2.006 3.080 ( -0.477 -1.539 0.000) 1.611 3.081 ( 0.052 -0.581 0.000) 0.583 3.113 ( 1.503 1.369 0.000) 2.033 3.143 ( 0.618 2.135 0.000) 2.223 3.173 ( 0.489 1.886 0.000) 1.949 3.189 ( 0.071 3.879 0.000) 3.879 3.211 ( -0.826 1.952 0.000) 2.119 3.265 ( 1.594 0.463 0.000) 1.660 3.301 ( -1.771 -3.606 0.000) 4.017 3.328 ( -1.045 -1.258 0.000) 1.635 3.349 ( -0.117 -1.537 0.000) 1.542 3.368 ( -1.828 -0.756 0.000) 1.979 3.389 ( -0.405 -1.241 0.000) 1.306 3.411 ( -0.634 -0.297 0.000) 0.700 3.442 ( -0.346 -0.949 0.000) 1.010 3.443 ( -0.375 0.072 0.000) 0.382 3.480 ( 2.134 -1.119 0.000) 2.409 3.493 ( 1.242 -0.499 0.000) 1.339 3.517 ( 2.455 0.187 0.000) 2.462 3.648 ( -2.990 2.771 0.000) 4.077 3.671 ( -1.643 -3.823 0.000) 4.161 3.814 ( -4.058 -2.541 0.000) 4.788 ======================= Grid point 22 (15/36) ======================= q-point: ( 0.40 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -0.690 4.306 0.000) 4.361 0.767 ( -2.392 4.908 0.000) 5.460 0.792 ( 0.975 4.523 0.000) 4.627 0.825 ( -2.458 4.989 0.000) 5.562 0.894 ( 2.396 2.517 0.000) 3.475 0.933 ( -0.827 0.419 0.000) 0.927 0.946 ( -0.673 3.614 0.000) 3.677 0.959 ( -1.757 3.455 0.000) 3.876 0.971 ( 1.107 1.583 0.000) 1.932 0.995 ( -1.142 1.417 0.000) 1.820 1.014 ( 2.020 -0.886 0.000) 2.206 1.061 ( -2.227 -0.490 0.000) 2.281 1.103 ( 0.072 1.822 0.000) 1.823 1.106 ( -0.017 2.412 0.000) 2.412 1.137 ( 1.783 -2.111 0.000) 2.763 1.172 ( -1.707 -1.054 0.000) 2.007 1.251 ( 0.143 0.522 0.000) 0.541 1.267 ( 0.073 1.982 0.000) 1.983 1.267 ( -0.896 3.107 0.000) 3.234 1.269 ( -1.400 1.941 0.000) 2.393 1.313 ( 1.384 4.063 0.000) 4.292 1.350 ( -1.186 5.257 0.000) 5.390 1.382 ( -0.538 4.075 0.000) 4.111 1.386 ( -0.113 2.834 0.000) 2.836 1.436 ( 1.465 3.976 0.000) 4.237 1.472 ( -1.323 5.381 0.000) 5.541 1.552 ( -0.149 -1.277 0.000) 1.286 1.564 ( -0.345 -2.930 0.000) 2.950 1.669 ( 2.837 -3.643 0.000) 4.617 1.708 ( -0.249 -1.832 0.000) 1.849 1.746 ( 3.015 -1.266 0.000) 3.270 1.774 ( 0.096 1.238 0.000) 1.242 2.196 ( 0.285 0.784 0.000) 0.835 2.201 ( -0.589 0.941 0.000) 1.110 2.243 ( 0.231 -0.023 0.000) 0.232 2.246 ( -0.188 0.168 0.000) 0.252 2.314 ( 0.911 -2.208 0.000) 2.389 2.335 ( -0.863 -3.119 0.000) 3.236 2.377 ( 1.795 -3.884 0.000) 4.279 2.397 ( 0.097 -4.564 0.000) 4.565 2.746 ( 2.934 -1.725 0.000) 3.404 2.759 ( 3.149 -2.477 0.000) 4.006 2.806 ( -2.748 0.304 0.000) 2.764 2.824 ( -2.937 -1.840 0.000) 3.466 2.906 ( 0.587 6.941 0.000) 6.966 2.916 ( -0.202 7.776 0.000) 7.778 2.928 ( 0.725 4.583 0.000) 4.640 2.932 ( 0.272 5.740 0.000) 5.746 3.064 ( 0.095 0.140 0.000) 0.169 3.065 ( 0.144 0.605 0.000) 0.622 3.071 ( -0.214 -1.084 0.000) 1.104 3.076 ( -0.453 -1.403 0.000) 1.474 3.152 ( 1.586 0.675 0.000) 1.723 3.157 ( 0.560 1.928 0.000) 2.008 3.189 ( 1.348 2.187 0.000) 2.569 3.190 ( 0.126 3.293 0.000) 3.295 3.198 ( -0.163 0.780 0.000) 0.797 3.248 ( -3.259 -2.318 0.000) 4.000 3.289 ( 0.726 0.340 0.000) 0.802 3.305 ( -1.097 -0.985 0.000) 1.474 3.343 ( -0.283 -1.561 0.000) 1.587 3.343 ( -0.482 -1.525 0.000) 1.599 3.389 ( 0.224 -1.442 0.000) 1.460 3.397 ( -0.616 -0.752 0.000) 0.972 3.437 ( -0.128 -0.436 0.000) 0.454 3.438 ( -0.147 -0.236 0.000) 0.278 3.527 ( 2.073 0.181 0.000) 2.081 3.532 ( 2.848 -2.162 0.000) 3.575 3.567 ( 1.236 -0.948 0.000) 1.558 3.581 ( -3.184 2.294 0.000) 3.924 3.640 ( 0.140 -2.565 0.000) 2.569 3.713 ( -5.333 -1.892 0.000) 5.659 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.000 1.957 0.000) 1.957 0.867 ( 0.000 0.538 0.000) 0.538 0.894 ( 0.000 0.921 0.000) 0.921 0.896 ( 0.000 4.073 0.000) 4.073 0.920 ( 0.000 -1.725 0.000) 1.725 0.949 ( 0.000 -0.935 0.000) 0.935 0.983 ( 0.000 2.858 0.000) 2.858 0.994 ( 0.000 -0.434 0.000) 0.434 0.997 ( 0.000 -1.652 0.000) 1.652 1.024 ( 0.000 -1.051 0.000) 1.051 1.047 ( 0.000 -0.157 0.000) 0.157 1.052 ( 0.000 -0.799 0.000) 0.799 1.089 ( 0.000 1.412 0.000) 1.412 1.100 ( 0.000 -0.228 0.000) 0.228 1.132 ( 0.000 4.432 0.000) 4.432 1.191 ( 0.000 -0.286 0.000) 0.286 1.281 ( 0.000 0.640 0.000) 0.640 1.284 ( 0.000 1.866 0.000) 1.866 1.299 ( 0.000 1.407 0.000) 1.407 1.316 ( 0.000 -0.895 0.000) 0.895 1.328 ( 0.000 -0.703 0.000) 0.703 1.359 ( 0.000 -3.498 0.000) 3.498 1.452 ( 0.000 5.025 0.000) 5.025 1.454 ( 0.000 -0.374 0.000) 0.374 1.478 ( 0.000 -2.047 0.000) 2.047 1.510 ( 0.000 -0.350 0.000) 0.350 1.587 ( 0.000 3.914 0.000) 3.914 1.620 ( 0.000 2.615 0.000) 2.615 1.636 ( 0.000 0.813 0.000) 0.813 1.653 ( 0.000 -2.229 0.000) 2.229 1.711 ( 0.000 6.604 0.000) 6.604 1.793 ( 0.000 -1.315 0.000) 1.315 2.158 ( 0.000 0.389 0.000) 0.389 2.176 ( 0.000 -1.363 0.000) 1.363 2.240 ( 0.000 -0.346 0.000) 0.346 2.254 ( 0.000 -2.035 0.000) 2.035 2.257 ( 0.000 -0.347 0.000) 0.347 2.278 ( 0.000 -2.228 0.000) 2.228 2.316 ( 0.000 -0.218 0.000) 0.218 2.316 ( 0.000 -0.355 0.000) 0.355 2.615 ( 0.000 -1.922 0.000) 1.922 2.615 ( 0.000 -1.965 0.000) 1.965 2.876 ( 0.000 1.497 0.000) 1.497 2.891 ( 0.000 0.308 0.000) 0.308 2.933 ( 0.000 0.839 0.000) 0.839 2.956 ( 0.000 -1.177 0.000) 1.177 2.995 ( 0.000 3.358 0.000) 3.358 3.037 ( 0.000 -1.233 0.000) 1.233 3.054 ( 0.000 4.425 0.000) 4.425 3.088 ( 0.000 3.587 0.000) 3.587 3.094 ( 0.000 0.331 0.000) 0.331 3.106 ( 0.000 1.648 0.000) 1.648 3.129 ( 0.000 0.687 0.000) 0.687 3.169 ( 0.000 -2.234 0.000) 2.234 3.178 ( 0.000 2.432 0.000) 2.432 3.229 ( 0.000 -1.684 0.000) 1.684 3.245 ( 0.000 0.189 0.000) 0.189 3.245 ( 0.000 0.264 0.000) 0.264 3.271 ( 0.000 1.251 0.000) 1.251 3.312 ( 0.000 -2.218 0.000) 2.218 3.324 ( 0.000 -0.209 0.000) 0.209 3.353 ( 0.000 -2.731 0.000) 2.731 3.407 ( 0.000 1.769 0.000) 1.769 3.421 ( 0.000 0.511 0.000) 0.511 3.445 ( 0.000 0.450 0.000) 0.450 3.446 ( 0.000 -0.665 0.000) 0.665 3.451 ( 0.000 -0.104 0.000) 0.104 3.455 ( 0.000 -1.530 0.000) 1.530 3.532 ( 0.000 3.296 0.000) 3.296 3.606 ( 0.000 -4.257 0.000) 4.257 3.738 ( 0.000 3.037 0.000) 3.037 3.798 ( 0.000 -3.194 0.000) 3.194 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.20 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -0.859 3.265 0.000) 3.376 0.868 ( -0.074 3.880 0.000) 3.881 0.871 ( -1.684 2.047 0.000) 2.650 0.899 ( 1.226 0.244 0.000) 1.251 0.914 ( -0.610 -2.212 0.000) 2.294 0.930 ( -1.507 -2.261 0.000) 2.718 0.991 ( 0.140 2.729 0.000) 2.733 1.002 ( 0.384 0.866 0.000) 0.948 1.007 ( 1.542 0.600 0.000) 1.655 1.012 ( -1.959 0.979 0.000) 2.190 1.047 ( -2.701 2.141 0.000) 3.446 1.066 ( 1.596 -0.822 0.000) 1.796 1.076 ( 1.851 -1.543 0.000) 2.410 1.086 ( -1.526 -1.054 0.000) 1.855 1.119 ( -0.240 1.731 0.000) 1.748 1.175 ( -1.781 -2.762 0.000) 3.286 1.267 ( -0.608 1.266 0.000) 1.404 1.289 ( -0.182 -0.144 0.000) 0.232 1.319 ( 1.537 2.994 0.000) 3.366 1.327 ( 1.921 2.041 0.000) 2.803 1.366 ( 3.141 -1.389 0.000) 3.435 1.381 ( 1.933 -1.574 0.000) 2.493 1.423 ( -2.752 4.021 0.000) 4.873 1.468 ( 1.274 -0.717 0.000) 1.462 1.470 ( -3.449 -0.110 0.000) 3.451 1.488 ( 0.626 -1.163 0.000) 1.321 1.588 ( -1.920 5.141 0.000) 5.488 1.592 ( 0.789 2.510 0.000) 2.631 1.657 ( 0.709 -2.691 0.000) 2.783 1.661 ( 0.690 -1.361 0.000) 1.526 1.680 ( -2.935 5.726 0.000) 6.434 1.776 ( -1.573 -2.673 0.000) 3.101 2.182 ( 1.978 0.586 0.000) 2.063 2.201 ( 2.214 -1.237 0.000) 2.536 2.231 ( -0.365 1.012 0.000) 1.076 2.256 ( 0.463 0.837 0.000) 0.957 2.275 ( 0.438 -3.150 0.000) 3.181 2.291 ( 1.402 -2.912 0.000) 3.231 2.299 ( -1.254 -0.229 0.000) 1.275 2.308 ( -0.500 -1.184 0.000) 1.285 2.648 ( 3.122 -1.170 0.000) 3.334 2.653 ( 3.197 -1.618 0.000) 3.583 2.859 ( -1.860 0.573 0.000) 1.947 2.867 ( -2.286 0.013 0.000) 2.286 2.944 ( 1.275 1.449 0.000) 1.930 2.969 ( 1.258 -0.639 0.000) 1.411 3.003 ( 0.703 3.057 0.000) 3.136 3.042 ( 0.350 -1.129 0.000) 1.182 3.057 ( 0.221 4.650 0.000) 4.655 3.086 ( -0.190 3.285 0.000) 3.290 3.091 ( -0.221 0.899 0.000) 0.926 3.102 ( -0.343 1.773 0.000) 1.806 3.134 ( 0.536 0.615 0.000) 0.816 3.172 ( 0.247 -1.880 0.000) 1.896 3.176 ( -0.114 1.660 0.000) 1.664 3.221 ( -0.822 -2.133 0.000) 2.285 3.248 ( 0.472 1.275 0.000) 1.359 3.263 ( 1.301 -0.462 0.000) 1.380 3.268 ( -0.268 1.969 0.000) 1.987 3.310 ( -0.507 -1.385 0.000) 1.475 3.315 ( -0.484 -0.847 0.000) 0.975 3.344 ( -0.580 -2.820 0.000) 2.879 3.373 ( -2.377 1.235 0.000) 2.679 3.403 ( -1.825 -1.264 0.000) 2.220 3.446 ( 0.113 0.810 0.000) 0.818 3.447 ( 0.376 1.089 0.000) 1.152 3.462 ( 0.949 -0.842 0.000) 1.269 3.475 ( 1.233 -1.341 0.000) 1.822 3.543 ( 1.135 2.248 0.000) 2.519 3.599 ( -0.590 -3.501 0.000) 3.551 3.703 ( -3.135 2.933 0.000) 4.293 3.760 ( -3.516 -2.940 0.000) 4.583 ======================= Grid point 27 (18/36) ======================= q-point: ( 0.40 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -0.361 4.194 0.000) 4.210 0.842 ( -1.074 3.507 0.000) 3.668 0.878 ( 1.107 4.055 0.000) 4.204 0.902 ( -0.454 -1.884 0.000) 1.938 0.908 ( -0.598 -2.722 0.000) 2.787 0.929 ( -3.597 3.754 0.000) 5.199 0.929 ( 1.881 -1.496 0.000) 2.403 0.981 ( -2.579 -0.845 0.000) 2.714 1.016 ( 0.694 2.579 0.000) 2.671 1.022 ( -0.298 1.483 0.000) 1.512 1.039 ( 1.195 0.357 0.000) 1.247 1.056 ( -0.828 -1.494 0.000) 1.709 1.096 ( 1.283 -0.349 0.000) 1.329 1.115 ( -0.458 0.636 0.000) 0.784 1.119 ( 2.106 -1.151 0.000) 2.399 1.147 ( -0.954 -1.939 0.000) 2.161 1.274 ( 1.675 1.980 0.000) 2.594 1.292 ( 1.190 0.784 0.000) 1.425 1.324 ( -1.929 3.983 0.000) 4.425 1.348 ( -3.903 3.785 0.000) 5.437 1.382 ( 2.686 3.158 0.000) 4.145 1.411 ( -1.279 0.514 0.000) 1.378 1.424 ( 1.410 -1.256 0.000) 1.888 1.426 ( 1.548 -0.374 0.000) 1.592 1.496 ( 1.359 -1.223 0.000) 1.828 1.513 ( 2.987 0.799 0.000) 3.092 1.538 ( -2.845 3.560 0.000) 4.557 1.601 ( -4.672 3.539 0.000) 5.861 1.617 ( 1.572 0.702 0.000) 1.721 1.651 ( -1.491 -1.425 0.000) 2.062 1.691 ( 2.477 -4.313 0.000) 4.973 1.739 ( -2.057 -4.562 0.000) 5.004 2.216 ( 1.081 1.527 0.000) 1.871 2.227 ( -0.187 2.016 0.000) 2.025 2.246 ( 1.868 -0.532 0.000) 1.943 2.263 ( 0.115 1.553 0.000) 1.557 2.277 ( -0.258 -2.865 0.000) 2.877 2.278 ( -0.639 -0.560 0.000) 0.850 2.308 ( 0.427 -2.895 0.000) 2.927 2.312 ( 0.354 -3.725 0.000) 3.742 2.724 ( 4.073 -0.459 0.000) 4.098 2.728 ( 4.000 -0.855 0.000) 4.090 2.802 ( -3.548 -0.104 0.000) 3.550 2.806 ( -3.617 -0.337 0.000) 3.633 2.981 ( 2.041 1.675 0.000) 2.640 3.004 ( 2.012 0.000 0.000) 2.012 3.010 ( -0.487 2.035 0.000) 2.093 3.038 ( -1.064 -0.289 0.000) 1.102 3.064 ( 0.624 4.375 0.000) 4.420 3.078 ( -0.599 3.537 0.000) 3.588 3.089 ( 0.094 2.015 0.000) 2.017 3.094 ( -0.388 1.997 0.000) 2.034 3.151 ( 1.170 -0.047 0.000) 1.171 3.171 ( -0.530 0.114 0.000) 0.542 3.179 ( 0.517 -1.591 0.000) 1.673 3.197 ( -1.302 -2.019 0.000) 2.402 3.258 ( 0.407 2.614 0.000) 2.646 3.263 ( -0.161 2.935 0.000) 2.940 3.289 ( 1.071 -0.577 0.000) 1.217 3.299 ( -0.084 0.465 0.000) 0.473 3.308 ( -0.298 -1.856 0.000) 1.880 3.326 ( -2.024 0.393 0.000) 2.062 3.342 ( 0.455 -3.170 0.000) 3.202 3.364 ( -1.724 -2.595 0.000) 3.115 3.449 ( 0.174 1.419 0.000) 1.429 3.451 ( 0.026 1.750 0.000) 1.750 3.486 ( 1.185 -2.297 0.000) 2.585 3.496 ( 0.460 -2.561 0.000) 2.602 3.576 ( 1.871 1.149 0.000) 2.195 3.601 ( 1.854 -1.523 0.000) 2.399 3.630 ( -3.611 2.430 0.000) 4.352 3.674 ( -4.561 -2.162 0.000) 5.048 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.199 ( 0.000 0.000 11.312) 11.312 0.225 ( 0.000 0.000 12.722) 12.722 0.386 ( 0.000 0.000 -10.199) 10.199 0.391 ( 0.000 0.000 21.175) 21.175 0.436 ( 0.000 0.000 -10.665) 10.665 0.714 ( 0.000 0.000 6.823) 6.823 0.736 ( 0.000 0.000 -16.822) 16.822 0.763 ( 0.000 0.000 7.528) 7.528 0.800 ( 0.000 0.000 -2.469) 2.469 0.823 ( 0.000 0.000 0.896) 0.896 0.855 ( 0.000 0.000 -3.020) 3.020 0.873 ( 0.000 0.000 -4.653) 4.653 0.935 ( 0.000 0.000 0.967) 0.967 0.960 ( 0.000 0.000 -0.956) 0.956 0.980 ( 0.000 0.000 1.942) 1.942 1.024 ( 0.000 0.000 -2.347) 2.347 1.107 ( 0.000 0.000 0.203) 0.203 1.111 ( 0.000 0.000 -0.143) 0.143 1.134 ( 0.000 0.000 2.173) 2.173 1.138 ( 0.000 0.000 1.809) 1.809 1.152 ( 0.000 0.000 1.444) 1.444 1.169 ( 0.000 0.000 -1.624) 1.624 1.203 ( 0.000 0.000 -0.412) 0.412 1.215 ( 0.000 0.000 -0.887) 0.887 1.236 ( 0.000 0.000 2.790) 2.790 1.320 ( 0.000 0.000 -6.060) 6.060 1.351 ( 0.000 0.000 0.015) 0.015 1.351 ( 0.000 0.000 -0.013) 0.013 1.521 ( 0.000 0.000 5.564) 5.564 1.566 ( 0.000 0.000 0.461) 0.461 1.904 ( 0.000 0.000 1.105) 1.105 1.934 ( 0.000 0.000 -1.919) 1.919 2.285 ( 0.000 0.000 0.697) 0.697 2.294 ( 0.000 0.000 -0.221) 0.221 2.343 ( 0.000 0.000 0.313) 0.313 2.348 ( 0.000 0.000 -0.070) 0.070 2.414 ( 0.000 0.000 0.415) 0.415 2.437 ( 0.000 0.000 -1.919) 1.919 2.675 ( 0.000 0.000 0.176) 0.176 2.678 ( 0.000 0.000 -0.128) 0.128 2.695 ( 0.000 0.000 1.380) 1.380 2.704 ( 0.000 0.000 0.117) 0.117 2.746 ( 0.000 0.000 0.119) 0.119 2.750 ( 0.000 0.000 -0.307) 0.307 2.750 ( 0.000 0.000 0.476) 0.476 2.763 ( 0.000 0.000 -0.515) 0.515 2.793 ( 0.000 0.000 -0.534) 0.534 2.794 ( 0.000 0.000 -0.429) 0.429 2.801 ( 0.000 0.000 0.776) 0.776 2.815 ( 0.000 0.000 -0.714) 0.714 2.930 ( 0.000 0.000 0.345) 0.345 2.935 ( 0.000 0.000 0.549) 0.549 2.937 ( 0.000 0.000 -0.466) 0.466 2.945 ( 0.000 0.000 -0.470) 0.470 3.133 ( 0.000 0.000 -0.203) 0.203 3.133 ( 0.000 0.000 -0.187) 0.187 3.265 ( 0.000 0.000 0.167) 0.167 3.269 ( 0.000 0.000 -0.193) 0.193 3.285 ( 0.000 0.000 2.668) 2.668 3.313 ( 0.000 0.000 0.193) 0.193 3.316 ( 0.000 0.000 -0.166) 0.166 3.336 ( 0.000 0.000 -2.865) 2.865 3.376 ( 0.000 0.000 -0.189) 0.189 3.378 ( 0.000 0.000 -0.255) 0.255 3.421 ( 0.000 0.000 1.407) 1.407 3.437 ( 0.000 0.000 0.069) 0.069 3.630 ( 0.000 0.000 1.805) 1.805 3.674 ( 0.000 0.000 -2.829) 2.829 3.791 ( 0.000 0.000 1.607) 1.607 3.816 ( 0.000 0.000 -1.265) 1.265 3.950 ( 0.000 0.000 2.109) 2.109 3.985 ( 0.000 0.000 -1.654) 1.654 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 8.051 0.000 6.231) 10.180 0.337 ( 10.172 0.000 5.977) 11.798 0.436 ( 1.690 0.000 -10.688) 10.821 0.458 ( 5.945 0.000 -7.358) 9.460 0.595 ( 14.243 0.000 14.374) 20.235 0.748 ( 2.829 0.000 5.076) 5.811 0.770 ( 2.433 0.000 5.248) 5.785 0.803 ( 0.082 0.000 -1.393) 1.395 0.834 ( 1.261 0.000 1.482) 1.946 0.841 ( 1.462 0.000 -6.032) 6.207 0.858 ( -0.237 0.000 -4.155) 4.162 0.883 ( -5.324 0.000 -2.146) 5.740 0.885 ( 2.854 0.000 -3.877) 4.814 0.900 ( -2.636 0.000 -2.833) 3.870 0.999 ( 3.499 0.000 2.304) 4.189 1.056 ( 3.301 0.000 -3.583) 4.871 1.065 ( -2.811 0.000 1.614) 3.242 1.087 ( -1.818 0.000 -0.977) 2.064 1.133 ( 0.224 0.000 2.275) 2.286 1.151 ( 0.662 0.000 1.489) 1.630 1.165 ( 0.931 0.000 -0.110) 0.938 1.177 ( 0.468 0.000 -1.298) 1.380 1.220 ( 1.543 0.000 2.014) 2.537 1.249 ( 1.027 0.000 1.869) 2.133 1.273 ( 3.768 0.000 -1.160) 3.943 1.303 ( -4.398 0.000 0.113) 4.400 1.305 ( -4.244 0.000 -0.090) 4.245 1.318 ( -0.189 0.000 -4.540) 4.544 1.522 ( 0.126 0.000 4.698) 4.700 1.563 ( 0.047 0.000 -0.192) 0.198 1.827 ( -6.860 0.000 1.660) 7.058 1.866 ( -5.940 0.000 -2.416) 6.413 2.177 ( -4.304 0.000 2.564) 5.009 2.210 ( -4.342 0.000 -1.137) 4.489 2.349 ( -0.094 0.000 -0.004) 0.094 2.352 ( -0.188 0.000 -0.350) 0.397 2.470 ( 2.638 0.000 3.080) 4.055 2.536 ( 1.323 0.000 -4.305) 4.504 2.623 ( -3.485 0.000 0.439) 3.512 2.648 ( -3.014 0.000 -2.110) 3.679 2.685 ( 1.126 0.000 0.604) 1.278 2.698 ( 1.554 0.000 -0.744) 1.723 2.744 ( -0.142 0.000 0.056) 0.153 2.746 ( -1.155 0.000 3.354) 3.547 2.746 ( -0.314 0.000 -0.167) 0.355 2.760 ( 0.352 0.000 2.979) 3.000 2.803 ( 0.504 0.000 -2.066) 2.127 2.804 ( 0.509 0.000 1.365) 1.457 2.813 ( 1.812 0.000 -2.044) 2.732 2.829 ( 1.157 0.000 -1.340) 1.770 2.923 ( -1.148 0.000 0.810) 1.405 2.936 ( -0.866 0.000 -0.583) 1.045 2.958 ( 1.754 0.000 1.729) 2.462 3.015 ( 3.447 0.000 -3.940) 5.235 3.084 ( -2.098 0.000 -0.324) 2.123 3.124 ( -1.136 0.000 -3.510) 3.689 3.265 ( -0.050 0.000 0.134) 0.143 3.268 ( -0.117 0.000 -0.150) 0.190 3.292 ( 0.338 0.000 2.589) 2.611 3.312 ( -0.126 0.000 0.148) 0.195 3.314 ( -0.194 0.000 -0.133) 0.235 3.321 ( -1.215 0.000 -0.166) 1.227 3.394 ( 2.365 0.000 0.340) 2.390 3.402 ( 2.260 0.000 -0.301) 2.280 3.468 ( 3.083 0.000 1.660) 3.502 3.503 ( 3.623 0.000 -1.953) 4.116 3.634 ( 1.337 0.000 3.922) 4.144 3.703 ( 1.650 0.000 -3.282) 3.674 3.772 ( -2.061 0.000 2.616) 3.330 3.794 ( 0.393 0.000 -0.373) 0.542 3.932 ( -1.190 0.000 1.788) 2.148 3.965 ( -2.079 0.000 -1.522) 2.577 ======================= Grid point 57 (21/36) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 11.376 0.000 -0.603) 11.391 0.521 ( 6.767 0.000 2.041) 7.068 0.529 ( 7.075 0.000 -5.212) 8.787 0.563 ( 2.804 0.000 -2.373) 3.673 0.692 ( -8.430 0.000 -0.836) 8.472 0.703 ( -9.630 0.000 -2.059) 9.848 0.787 ( 0.621 0.000 0.500) 0.797 0.797 ( -0.609 0.000 -0.561) 0.828 0.823 ( 2.268 0.000 4.651) 5.174 0.855 ( 3.166 0.000 2.854) 4.262 0.886 ( 3.879 0.000 2.838) 4.806 0.886 ( 4.550 0.000 3.352) 5.652 0.933 ( -0.072 0.000 -2.474) 2.475 0.958 ( 1.972 0.000 -3.811) 4.291 1.036 ( 1.611 0.000 1.490) 2.194 1.067 ( 0.161 0.000 -1.928) 1.935 1.077 ( 3.425 0.000 2.281) 4.115 1.124 ( 0.699 0.000 -0.458) 0.836 1.143 ( -1.635 0.000 1.933) 2.532 1.162 ( 3.745 0.000 -2.273) 4.381 1.173 ( -2.518 0.000 -1.360) 2.862 1.185 ( 1.020 0.000 -2.128) 2.360 1.206 ( -2.739 0.000 0.694) 2.826 1.216 ( -2.966 0.000 -0.449) 3.000 1.233 ( -1.073 0.000 2.220) 2.465 1.246 ( -1.256 0.000 1.509) 1.963 1.321 ( 0.673 0.000 -1.336) 1.496 1.325 ( 0.895 0.000 -1.457) 1.710 1.544 ( 2.914 0.000 3.000) 4.182 1.588 ( 2.371 0.000 -2.112) 3.175 1.675 ( -6.485 0.000 2.406) 6.917 1.722 ( -7.300 0.000 -2.552) 7.734 2.132 ( -0.540 0.000 1.239) 1.352 2.146 ( -1.909 0.000 -0.234) 1.923 2.332 ( -0.865 0.000 -0.269) 0.906 2.337 ( -1.152 0.000 -0.880) 1.449 2.494 ( 0.474 0.000 1.075) 1.175 2.512 ( -1.608 0.000 -1.068) 1.931 2.590 ( 0.291 0.000 0.454) 0.539 2.611 ( -1.473 0.000 -1.370) 2.011 2.711 ( 1.199 0.000 0.516) 1.305 2.723 ( 0.451 0.000 -0.734) 0.862 2.739 ( -0.242 0.000 0.170) 0.296 2.741 ( -0.206 0.000 -0.070) 0.218 2.743 ( 0.617 0.000 4.029) 4.076 2.759 ( -0.728 0.000 3.697) 3.769 2.818 ( 1.260 0.000 -3.520) 3.739 2.827 ( 1.701 0.000 1.107) 2.029 2.835 ( 0.032 0.000 -3.830) 3.831 2.850 ( 0.292 0.000 -1.466) 1.495 2.898 ( -0.696 0.000 1.046) 1.256 2.912 ( -1.378 0.000 -0.568) 1.490 2.993 ( 1.518 0.000 3.751) 4.046 3.021 ( -1.329 0.000 3.464) 3.710 3.088 ( 1.248 0.000 -6.476) 6.595 3.106 ( -0.660 0.000 -5.771) 5.809 3.264 ( -0.004 0.000 0.052) 0.052 3.265 ( -0.100 0.000 -0.052) 0.112 3.295 ( 0.163 0.000 2.136) 2.142 3.303 ( -0.604 0.000 1.440) 1.561 3.309 ( -0.053 0.000 0.051) 0.073 3.310 ( -0.147 0.000 -0.050) 0.155 3.456 ( 2.834 0.000 0.576) 2.892 3.459 ( 3.100 0.000 0.055) 3.101 3.500 ( -0.050 0.000 1.782) 1.783 3.521 ( -1.388 0.000 -0.709) 1.559 3.674 ( 1.574 0.000 1.283) 2.031 3.699 ( -1.300 0.000 -0.918) 1.592 3.789 ( 2.977 0.000 1.580) 3.371 3.817 ( 1.212 0.000 -1.276) 1.760 3.903 ( -1.486 0.000 0.319) 1.520 3.914 ( -2.387 0.000 -0.502) 2.439 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 0.000 7.619 7.680) 10.818 0.340 ( 0.000 9.607 6.555) 11.630 0.460 ( 0.000 6.244 -7.720) 9.929 0.492 ( 0.000 6.060 -6.684) 9.022 0.571 ( 0.000 14.527 11.264) 18.382 0.761 ( 0.000 4.975 4.773) 6.894 0.789 ( 0.000 2.902 6.723) 7.323 0.810 ( 0.000 6.253 -11.369) 12.975 0.850 ( 0.000 4.084 -3.562) 5.419 0.882 ( 0.000 1.068 -2.890) 3.081 0.909 ( 0.000 4.417 -0.164) 4.420 0.916 ( 0.000 6.366 -1.868) 6.634 0.971 ( 0.000 0.009 1.880) 1.880 0.978 ( 0.000 5.894 0.874) 5.958 0.997 ( 0.000 3.939 -0.996) 4.063 1.018 ( 0.000 0.342 -2.911) 2.931 1.118 ( 0.000 0.893 0.793) 1.194 1.125 ( 0.000 0.906 0.664) 1.123 1.145 ( 0.000 1.353 1.182) 1.797 1.158 ( 0.000 2.749 2.010) 3.406 1.173 ( 0.000 2.331 -0.032) 2.332 1.188 ( 0.000 1.426 -0.567) 1.535 1.196 ( 0.000 0.158 -0.418) 0.447 1.221 ( 0.000 0.706 -1.346) 1.520 1.228 ( 0.000 -0.543 3.518) 3.560 1.323 ( 0.000 0.638 -6.028) 6.061 1.349 ( 0.000 -0.170 0.100) 0.197 1.351 ( 0.000 -0.041 -0.392) 0.394 1.533 ( 0.000 1.117 5.006) 5.129 1.575 ( 0.000 0.885 0.250) 0.920 1.863 ( 0.000 -3.992 1.058) 4.130 1.887 ( 0.000 -4.462 -1.344) 4.660 2.229 ( 0.000 -2.560 2.691) 3.714 2.257 ( 0.000 -2.125 -0.747) 2.253 2.339 ( 0.000 -0.580 0.082) 0.586 2.342 ( 0.000 -0.056 -0.173) 0.182 2.387 ( 0.000 -2.281 0.276) 2.298 2.402 ( 0.000 -2.447 -1.301) 2.772 2.624 ( 0.000 -5.608 3.968) 6.870 2.646 ( 0.000 -2.796 1.103) 3.005 2.680 ( 0.000 -0.182 0.311) 0.360 2.694 ( 0.000 -0.925 -0.465) 1.035 2.712 ( 0.000 -2.237 -1.112) 2.498 2.727 ( 0.000 2.011 -2.366) 3.106 2.773 ( 0.000 3.399 1.320) 3.646 2.796 ( 0.000 2.518 -0.472) 2.562 2.820 ( 0.000 5.190 0.161) 5.193 2.826 ( 0.000 4.683 -0.118) 4.684 2.855 ( 0.000 4.417 1.235) 4.586 2.882 ( 0.000 5.203 -1.680) 5.467 2.904 ( 0.000 -1.217 0.145) 1.226 2.911 ( 0.000 -1.587 -0.681) 1.727 3.019 ( 0.000 3.763 1.751) 4.150 3.041 ( 0.000 0.255 -0.582) 0.635 3.096 ( 0.000 -2.198 0.861) 2.361 3.130 ( 0.000 0.646 -2.986) 3.055 3.266 ( 0.000 -0.240 0.076) 0.252 3.276 ( 0.000 -0.182 -0.673) 0.697 3.314 ( 0.000 1.230 0.989) 1.578 3.326 ( 0.000 0.980 -0.155) 0.992 3.338 ( 0.000 2.272 0.397) 2.306 3.362 ( 0.000 2.372 -2.462) 3.419 3.405 ( 0.000 1.167 0.559) 1.294 3.405 ( 0.000 2.155 0.157) 2.161 3.424 ( 0.000 0.085 1.811) 1.813 3.445 ( 0.000 0.839 0.070) 0.842 3.603 ( 0.000 -2.635 1.720) 3.147 3.649 ( 0.000 -2.821 -3.121) 4.207 3.749 ( 0.000 -4.043 1.140) 4.200 3.766 ( 0.000 -4.852 -0.708) 4.903 3.915 ( 0.000 -2.922 1.730) 3.395 3.945 ( 0.000 -2.135 -1.512) 2.616 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.20 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 3.186 6.723 7.316) 10.435 0.392 ( 7.689 5.138 6.459) 11.280 0.479 ( 0.773 4.756 -9.512) 10.663 0.512 ( 5.216 4.877 -6.774) 9.843 0.707 ( 7.602 8.449 7.701) 13.729 0.767 ( 0.521 2.507 5.204) 5.800 0.816 ( 0.443 2.069 3.270) 3.895 0.848 ( -0.681 1.921 -2.341) 3.104 0.851 ( 0.032 2.997 -2.499) 3.902 0.882 ( -1.442 3.422 -0.960) 3.836 0.890 ( 0.347 1.961 -2.125) 2.912 0.915 ( -1.088 3.961 -0.630) 4.156 0.930 ( 0.584 5.561 -1.407) 5.765 0.960 ( -0.168 4.519 -2.664) 5.248 1.029 ( 2.886 4.687 2.198) 5.927 1.068 ( -1.005 0.944 0.108) 1.383 1.088 ( 3.141 3.573 -2.075) 5.190 1.103 ( -1.005 1.929 -1.497) 2.640 1.144 ( 0.467 1.198 2.200) 2.548 1.166 ( 0.496 1.383 0.827) 1.686 1.188 ( 1.151 2.246 -1.471) 2.921 1.189 ( 0.411 1.191 -0.841) 1.515 1.227 ( 2.030 1.301 2.676) 3.602 1.245 ( 1.292 -0.485 2.569) 2.916 1.273 ( 2.342 0.225 -1.592) 2.841 1.293 ( -2.826 -0.343 -0.854) 2.972 1.308 ( -3.531 0.464 0.150) 3.564 1.334 ( -0.604 1.317 -3.828) 4.093 1.539 ( 0.712 1.623 4.022) 4.395 1.576 ( 0.349 1.229 -0.183) 1.290 1.812 ( -4.727 -1.501 1.493) 5.179 1.845 ( -4.088 -2.163 -1.985) 5.033 2.175 ( -3.134 0.184 1.686) 3.563 2.198 ( -3.709 -0.790 -0.861) 3.889 2.334 ( -0.355 -1.289 0.072) 1.339 2.338 ( -0.302 -1.132 -0.504) 1.275 2.434 ( 2.605 -2.975 2.533) 4.696 2.489 ( 3.572 -4.053 -3.634) 6.510 2.573 ( -2.690 -3.454 1.312) 4.570 2.593 ( -3.261 -3.041 -0.812) 4.532 2.692 ( -0.472 -0.137 0.917) 1.040 2.703 ( 0.648 -1.360 1.744) 2.305 2.722 ( 1.186 -0.917 -0.496) 1.579 2.752 ( 1.604 -1.596 -1.623) 2.785 2.776 ( 0.320 4.217 1.827) 4.607 2.804 ( -0.110 3.782 -1.179) 3.963 2.823 ( 0.185 5.290 -0.067) 5.294 2.830 ( 0.762 4.530 -0.449) 4.615 2.856 ( 0.889 4.140 1.586) 4.522 2.886 ( 0.715 3.672 -1.808) 4.155 2.925 ( 1.503 -0.320 0.709) 1.693 2.941 ( 1.951 -0.937 -1.004) 2.386 3.014 ( -0.508 3.485 1.668) 3.896 3.033 ( -0.824 0.065 0.526) 0.980 3.079 ( -0.960 -0.776 -0.874) 1.512 3.112 ( -1.419 1.019 -3.648) 4.045 3.250 ( -0.838 -0.923 1.152) 1.697 3.263 ( -1.063 -0.062 -0.281) 1.101 3.324 ( -0.027 0.903 0.178) 0.921 3.327 ( 0.337 1.488 -0.311) 1.557 3.339 ( 0.498 2.963 1.272) 3.263 3.370 ( 0.425 2.643 -1.991) 3.336 3.413 ( 1.277 1.483 0.596) 2.046 3.416 ( 1.198 1.661 0.175) 2.056 3.463 ( 2.461 -0.417 1.679) 3.009 3.493 ( 3.209 -1.058 -1.136) 3.565 3.599 ( 0.296 -3.349 3.379) 4.766 3.665 ( 1.261 -3.709 -3.422) 5.201 3.746 ( -1.158 -3.149 0.935) 3.483 3.756 ( 0.526 -3.806 -0.189) 3.846 3.893 ( -1.820 -3.300 1.007) 3.901 3.909 ( -2.845 -3.917 -0.510) 4.868 ======================= Grid point 62 (24/36) ======================= q-point: ( 0.40 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 9.406 0.872 1.319) 9.538 0.542 ( 5.293 2.699 -5.665) 8.209 0.577 ( 8.909 3.281 2.844) 9.911 0.626 ( 2.230 4.337 -2.230) 5.363 0.690 ( -5.990 -0.325 -1.154) 6.108 0.708 ( -4.911 0.096 -2.648) 5.580 0.783 ( -2.632 0.797 3.416) 4.385 0.814 ( -2.665 0.867 -0.362) 2.826 0.848 ( -0.260 1.670 2.148) 2.733 0.870 ( -1.193 2.915 1.260) 3.392 0.901 ( 1.105 3.515 0.918) 3.797 0.917 ( -0.674 2.385 -0.253) 2.491 0.964 ( 4.069 3.134 2.143) 5.566 1.005 ( 1.576 2.802 -2.441) 4.036 1.046 ( 1.051 1.416 0.153) 1.769 1.063 ( 0.147 1.047 -1.611) 1.927 1.134 ( 2.116 3.194 1.305) 4.048 1.150 ( -1.734 1.392 1.423) 2.640 1.167 ( 1.805 2.968 0.943) 3.599 1.181 ( 1.284 2.069 -0.210) 2.444 1.202 ( -0.567 1.265 -0.414) 1.447 1.209 ( 2.254 2.431 -1.815) 3.780 1.222 ( -0.093 1.953 -0.488) 2.015 1.234 ( -0.618 2.853 -1.152) 3.139 1.256 ( -0.773 2.639 2.579) 3.770 1.270 ( -0.399 2.945 1.493) 3.326 1.317 ( 0.621 -0.647 -1.505) 1.752 1.322 ( -0.403 0.687 -1.724) 1.899 1.577 ( 3.581 3.042 2.233) 5.202 1.611 ( 3.430 2.277 -1.674) 4.444 1.694 ( -6.000 1.799 1.843) 6.529 1.733 ( -6.396 1.011 -2.237) 6.851 2.132 ( -0.927 0.289 0.921) 1.338 2.140 ( -1.759 -0.207 0.042) 1.772 2.322 ( -0.497 -1.019 -0.292) 1.171 2.326 ( -0.752 -1.156 -0.682) 1.538 2.469 ( 1.155 -2.369 1.829) 3.208 2.494 ( -1.477 -1.620 -0.628) 2.281 2.547 ( -0.085 -3.400 -0.660) 3.465 2.556 ( -0.834 -3.782 -1.180) 4.048 2.699 ( 1.036 -1.153 1.938) 2.481 2.717 ( -0.052 -1.728 2.503) 3.042 2.738 ( 0.979 -0.397 -1.631) 1.943 2.761 ( -0.701 -0.448 -1.525) 1.737 2.786 ( 0.624 4.425 1.230) 4.635 2.797 ( -0.423 4.346 0.230) 4.373 2.827 ( 0.324 3.734 -0.978) 3.874 2.833 ( -0.236 3.743 -1.080) 3.903 2.899 ( 2.237 4.753 0.747) 5.306 2.911 ( 1.255 3.693 -0.324) 3.913 2.946 ( 0.357 1.658 0.328) 1.727 2.957 ( -0.496 2.241 -0.670) 2.391 3.005 ( -0.224 1.947 2.132) 2.895 3.011 ( -0.943 0.019 2.636) 2.799 3.074 ( 0.353 -0.870 -4.025) 4.133 3.087 ( -0.930 -0.519 -4.414) 4.540 3.239 ( -0.141 -1.187 0.965) 1.536 3.245 ( -0.649 -0.936 0.352) 1.192 3.323 ( 0.054 1.200 0.248) 1.226 3.326 ( -0.219 1.448 -0.027) 1.464 3.357 ( 0.865 4.299 0.783) 4.454 3.370 ( -0.412 4.330 -0.511) 4.379 3.452 ( 2.008 -0.311 0.613) 2.122 3.455 ( 2.343 -0.248 0.142) 2.360 3.487 ( -0.135 -1.279 1.854) 2.257 3.508 ( -1.521 -1.294 -0.599) 2.085 3.638 ( 2.522 -3.931 1.537) 4.917 3.672 ( -0.950 -3.113 -1.853) 3.745 3.751 ( 1.985 -3.540 1.491) 4.324 3.776 ( 0.856 -3.910 -1.168) 4.170 3.848 ( -2.156 -5.135 0.324) 5.579 3.856 ( -2.027 -4.784 -0.372) 5.209 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 0.000 8.614 3.792) 9.412 0.528 ( 0.000 8.855 -1.712) 9.019 0.599 ( 0.000 8.254 -1.989) 8.490 0.624 ( 0.000 7.071 -3.125) 7.731 0.799 ( 0.000 6.497 6.585) 9.251 0.857 ( 0.000 3.545 3.248) 4.808 0.897 ( 0.000 6.951 2.181) 7.285 0.909 ( 0.000 2.979 -3.544) 4.630 0.924 ( 0.000 3.464 -2.077) 4.039 0.936 ( 0.000 4.793 -1.522) 5.029 0.968 ( 0.000 1.784 0.375) 1.823 1.000 ( 0.000 3.722 -3.443) 5.070 1.035 ( 0.000 8.174 1.918) 8.396 1.072 ( 0.000 3.817 -1.492) 4.098 1.074 ( 0.000 3.043 -0.342) 3.062 1.085 ( 0.000 2.465 -1.449) 2.859 1.157 ( 0.000 1.473 2.906) 3.258 1.162 ( 0.000 0.787 2.232) 2.367 1.193 ( 0.000 1.595 0.987) 1.876 1.197 ( 0.000 1.793 1.030) 2.068 1.201 ( 0.000 4.205 -1.293) 4.399 1.212 ( 0.000 2.373 0.129) 2.376 1.248 ( 0.000 2.487 -0.190) 2.494 1.258 ( 0.000 5.377 -1.640) 5.621 1.302 ( 0.000 8.230 1.277) 8.329 1.348 ( 0.000 -0.304 -0.982) 1.028 1.350 ( 0.000 1.496 0.716) 1.659 1.382 ( 0.000 6.647 -4.647) 8.110 1.557 ( 0.000 1.100 3.061) 3.252 1.592 ( 0.000 0.564 -0.676) 0.880 1.766 ( 0.000 -5.657 0.696) 5.700 1.776 ( 0.000 -6.652 -0.348) 6.661 2.217 ( 0.000 0.393 0.454) 0.600 2.225 ( 0.000 -1.281 -0.394) 1.340 2.323 ( 0.000 -1.398 1.081) 1.768 2.341 ( 0.000 -0.081 -0.895) 0.899 2.346 ( 0.000 -1.412 0.578) 1.526 2.365 ( 0.000 -1.411 -1.393) 1.983 2.522 ( 0.000 -5.514 2.593) 6.093 2.561 ( 0.000 -5.970 -1.555) 6.169 2.684 ( 0.000 1.635 1.133) 1.989 2.701 ( 0.000 2.597 -0.742) 2.701 2.707 ( 0.000 1.562 1.625) 2.254 2.747 ( 0.000 1.238 -2.496) 2.787 2.842 ( 0.000 -2.733 0.111) 2.736 2.850 ( 0.000 -2.982 -0.895) 3.113 2.887 ( 0.000 6.412 0.410) 6.425 2.895 ( 0.000 5.941 -0.513) 5.963 2.943 ( 0.000 5.088 0.696) 5.135 2.949 ( 0.000 5.753 -0.140) 5.755 2.955 ( 0.000 5.360 1.762) 5.642 2.976 ( 0.000 2.067 -0.615) 2.157 3.014 ( 0.000 -1.113 0.244) 1.139 3.030 ( 0.000 1.083 -1.572) 1.909 3.099 ( 0.000 1.216 2.261) 2.567 3.134 ( 0.000 -0.395 -1.599) 1.647 3.248 ( 0.000 -1.468 -0.413) 1.525 3.254 ( 0.000 -1.866 -0.774) 2.020 3.346 ( 0.000 1.779 1.102) 2.092 3.349 ( 0.000 1.124 0.339) 1.174 3.374 ( 0.000 0.835 0.466) 0.956 3.397 ( 0.000 0.866 -1.900) 2.088 3.410 ( 0.000 -0.054 2.414) 2.415 3.437 ( 0.000 1.687 1.002) 1.962 3.446 ( 0.000 1.817 -0.480) 1.879 3.454 ( 0.000 -0.416 -1.291) 1.357 3.542 ( 0.000 -3.127 1.028) 3.292 3.572 ( 0.000 -4.742 -1.928) 5.119 3.650 ( 0.000 -5.793 0.751) 5.842 3.658 ( 0.000 -5.456 -0.032) 5.456 3.858 ( 0.000 -2.739 2.744) 3.877 3.913 ( 0.000 -1.587 -2.971) 3.368 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.20 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 1.086 8.826 4.209) 9.838 0.526 ( 2.089 9.060 4.708) 10.421 0.601 ( 0.396 6.701 -6.008) 9.008 0.627 ( 2.768 6.938 -5.182) 9.091 0.807 ( -0.934 2.233 2.978) 3.837 0.824 ( -2.865 3.033 1.246) 4.354 0.849 ( -5.581 1.414 -1.781) 6.027 0.888 ( -1.230 2.494 -0.797) 2.893 0.918 ( 0.655 3.628 1.015) 3.824 0.931 ( 0.046 3.211 -0.521) 3.254 0.979 ( -0.866 3.989 1.711) 4.427 0.986 ( -1.643 2.836 0.344) 3.296 1.041 ( 0.555 5.638 -0.770) 5.717 1.045 ( 1.111 4.771 -1.304) 5.069 1.098 ( -0.777 3.010 1.787) 3.586 1.129 ( -0.178 2.683 -1.443) 3.051 1.148 ( 1.157 1.000 0.405) 1.582 1.168 ( 1.194 2.839 -1.714) 3.524 1.184 ( 0.483 2.127 2.460) 3.288 1.208 ( 0.887 0.609 1.015) 1.480 1.219 ( 1.689 4.060 0.331) 4.410 1.224 ( 0.852 1.011 1.299) 1.853 1.271 ( 1.951 4.388 -0.480) 4.826 1.288 ( 0.142 2.596 -1.049) 2.803 1.292 ( -1.166 2.037 -0.368) 2.376 1.316 ( -0.634 3.225 -1.929) 3.811 1.354 ( 1.634 7.397 1.919) 7.815 1.396 ( 0.956 6.605 -2.987) 7.312 1.575 ( 1.954 1.874 2.211) 3.496 1.604 ( 1.440 1.382 -0.767) 2.138 1.770 ( -0.290 -2.880 0.843) 3.015 1.784 ( 0.066 -4.133 -0.667) 4.187 2.190 ( -2.259 1.019 0.292) 2.495 2.193 ( -2.423 0.369 0.023) 2.451 2.306 ( -0.893 -1.715 0.125) 1.938 2.312 ( -1.310 -1.506 -0.594) 2.082 2.379 ( 1.891 -2.361 2.067) 3.663 2.420 ( 3.401 -2.852 -2.316) 5.006 2.508 ( -1.471 -3.539 1.316) 4.052 2.531 ( -1.857 -3.894 -1.105) 4.453 2.692 ( 0.482 1.151 1.653) 2.071 2.703 ( -0.530 1.703 0.663) 1.903 2.720 ( 0.869 1.715 -0.293) 1.945 2.745 ( 0.610 1.004 -2.172) 2.469 2.849 ( 0.625 -1.854 0.204) 1.967 2.858 ( 0.539 -1.798 -0.728) 2.013 2.895 ( 0.720 4.839 1.255) 5.051 2.916 ( 1.877 4.322 -1.157) 4.851 2.937 ( -0.461 4.562 0.362) 4.600 2.944 ( -0.329 5.158 -0.405) 5.185 2.972 ( 0.947 4.718 1.581) 5.065 2.978 ( 0.484 1.835 0.565) 1.981 3.016 ( 0.384 -0.097 -0.326) 0.513 3.032 ( 0.285 2.081 -1.908) 2.838 3.102 ( 0.204 1.789 1.814) 2.555 3.132 ( -0.380 0.049 -1.381) 1.434 3.236 ( -0.483 -0.452 0.913) 1.128 3.261 ( -0.624 -0.508 -2.069) 2.220 3.344 ( -0.431 1.131 0.170) 1.223 3.345 ( 0.334 0.208 0.132) 0.415 3.382 ( 0.974 1.125 1.038) 1.814 3.405 ( 0.838 0.364 -1.360) 1.639 3.426 ( 1.281 -0.281 2.466) 2.794 3.447 ( 0.847 0.881 0.402) 1.287 3.461 ( 1.060 0.602 0.005) 1.219 3.471 ( 1.568 -0.526 -0.490) 1.725 3.526 ( -1.445 -3.502 1.703) 4.154 3.573 ( 0.014 -5.288 -3.136) 6.148 3.653 ( -0.029 -5.725 1.023) 5.816 3.661 ( 0.866 -5.355 -0.019) 5.425 3.828 ( -2.748 -3.118 1.569) 4.442 3.860 ( -4.559 -1.549 -1.828) 5.150 ======================= Grid point 67 (27/36) ======================= q-point: ( 0.40 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 5.009 5.526 3.627) 8.293 0.624 ( 3.024 5.172 -5.890) 8.401 0.639 ( 5.688 3.202 4.167) 7.744 0.686 ( -6.440 2.652 0.401) 6.976 0.714 ( -2.829 2.132 -4.265) 5.544 0.735 ( 1.870 4.079 -3.453) 5.663 0.803 ( -5.043 0.666 2.298) 5.582 0.838 ( -2.370 2.471 0.767) 3.509 0.896 ( -0.561 3.095 3.622) 4.798 0.931 ( -2.198 2.411 1.089) 3.440 0.954 ( 1.488 1.533 -2.236) 3.092 0.970 ( -0.508 3.283 -1.325) 3.577 1.058 ( 1.326 5.338 1.218) 5.634 1.081 ( 0.541 4.186 0.363) 4.236 1.100 ( 0.738 4.409 -0.553) 4.505 1.115 ( 0.373 3.686 -0.990) 3.835 1.149 ( -1.216 0.643 1.386) 1.952 1.166 ( -1.103 0.825 0.315) 1.413 1.199 ( 0.589 0.689 1.726) 1.949 1.216 ( -1.526 0.965 -0.093) 1.808 1.233 ( 0.818 -0.071 -0.692) 1.074 1.242 ( 0.159 0.671 -1.566) 1.711 1.264 ( 1.164 1.313 0.662) 1.875 1.278 ( -0.078 1.815 -0.676) 1.939 1.327 ( 1.796 3.969 0.287) 4.366 1.341 ( 0.681 4.157 -0.845) 4.297 1.395 ( 1.585 8.773 1.041) 8.975 1.409 ( 0.081 7.920 -0.401) 7.931 1.641 ( 4.538 3.264 1.165) 5.710 1.664 ( 4.414 2.749 -1.213) 5.340 1.732 ( -3.596 1.707 0.953) 4.093 1.752 ( -3.414 0.565 -1.161) 3.650 2.149 ( -1.226 1.369 0.402) 1.881 2.151 ( -1.338 1.353 0.320) 1.930 2.292 ( -0.373 -2.034 -0.269) 2.085 2.294 ( -0.505 -2.100 -0.376) 2.193 2.419 ( 1.994 -2.450 2.423) 3.981 2.456 ( -1.130 -2.336 -0.092) 2.596 2.482 ( 0.676 -2.754 -1.023) 3.015 2.504 ( -1.122 -2.222 -1.866) 3.111 2.697 ( 0.275 1.333 1.441) 1.982 2.702 ( 0.165 0.762 1.855) 2.012 2.733 ( 0.666 0.881 -1.156) 1.599 2.749 ( -0.574 0.544 -2.032) 2.180 2.864 ( 0.697 0.286 -0.030) 0.754 2.868 ( 0.374 1.041 -0.445) 1.192 2.909 ( 0.379 1.643 1.485) 2.247 2.920 ( -0.913 1.487 0.194) 1.755 2.945 ( 1.068 4.495 0.348) 4.633 2.965 ( 0.330 2.339 -0.162) 2.368 2.967 ( 0.833 3.381 0.296) 3.494 2.993 ( -0.409 2.269 -0.896) 2.474 3.036 ( 1.699 2.214 -0.287) 2.805 3.047 ( 0.912 3.679 -1.413) 4.045 3.099 ( -0.383 2.787 0.947) 2.968 3.113 ( -1.443 1.357 -0.620) 2.076 3.229 ( -0.055 0.416 0.352) 0.548 3.239 ( -1.022 0.499 -0.678) 1.324 3.339 ( 0.084 0.310 0.207) 0.382 3.345 ( -0.358 0.040 -0.498) 0.615 3.417 ( 1.990 0.974 0.564) 2.286 3.427 ( 1.057 0.398 -0.563) 1.262 3.452 ( 0.975 0.343 1.111) 1.518 3.459 ( -0.084 0.580 0.010) 0.586 3.467 ( -0.071 0.452 1.374) 1.448 3.480 ( -1.622 -1.150 0.369) 2.022 3.526 ( 2.348 -6.630 1.438) 7.179 3.565 ( -1.108 -7.564 -2.050) 7.915 3.668 ( 1.689 -4.526 0.687) 4.879 3.685 ( 1.052 -5.106 -1.004) 5.309 3.766 ( -3.395 -2.983 -0.054) 4.520 3.767 ( -2.963 -3.522 -0.153) 4.605 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 0.000 8.043 1.466) 8.175 0.674 ( 0.000 6.633 -4.229) 7.866 0.748 ( 0.000 5.612 0.618) 5.646 0.762 ( 0.000 7.869 -0.517) 7.886 0.875 ( 0.000 2.086 2.573) 3.312 0.900 ( 0.000 1.632 0.027) 1.632 0.951 ( 0.000 2.536 -0.413) 2.569 0.958 ( 0.000 2.198 -0.943) 2.391 0.992 ( 0.000 0.820 1.226) 1.475 1.001 ( 0.000 1.746 -0.060) 1.747 1.032 ( 0.000 4.322 1.050) 4.448 1.055 ( 0.000 -0.019 -1.297) 1.298 1.108 ( 0.000 1.543 -0.158) 1.551 1.109 ( 0.000 1.303 -0.653) 1.457 1.146 ( 0.000 0.605 1.774) 1.874 1.151 ( 0.000 1.025 1.619) 1.916 1.161 ( 0.000 0.166 -0.607) 0.629 1.196 ( 0.000 3.691 -2.167) 4.280 1.202 ( 0.000 4.073 1.948) 4.515 1.232 ( 0.000 2.315 -1.095) 2.561 1.311 ( 0.000 4.642 0.771) 4.706 1.318 ( 0.000 3.109 0.055) 3.109 1.337 ( 0.000 2.411 -0.190) 2.419 1.337 ( 0.000 5.308 -0.294) 5.316 1.364 ( 0.000 7.170 1.316) 7.290 1.383 ( 0.000 5.638 -0.544) 5.664 1.513 ( 0.000 6.780 1.116) 6.871 1.536 ( 0.000 6.246 -1.402) 6.401 1.581 ( 0.000 3.227 -0.748) 3.312 1.593 ( 0.000 0.194 -1.612) 1.624 1.651 ( 0.000 -5.208 0.935) 5.291 1.662 ( 0.000 -4.219 -0.095) 4.220 2.200 ( 0.000 -1.370 0.759) 1.566 2.218 ( 0.000 -0.528 -1.326) 1.427 2.288 ( 0.000 -1.834 2.308) 2.948 2.326 ( 0.000 -1.636 -1.849) 2.469 2.334 ( 0.000 -0.338 0.621) 0.707 2.348 ( 0.000 -0.646 -0.783) 1.016 2.413 ( 0.000 -5.527 1.776) 5.806 2.442 ( 0.000 -6.035 -1.273) 6.168 2.748 ( 0.000 3.734 1.033) 3.874 2.761 ( 0.000 -1.422 -0.442) 1.489 2.768 ( 0.000 -1.170 1.274) 1.730 2.780 ( 0.000 3.461 0.362) 3.479 2.781 ( 0.000 2.456 -0.227) 2.466 2.809 ( 0.000 3.531 -2.431) 4.287 2.938 ( 0.000 -1.865 0.615) 1.964 2.945 ( 0.000 -1.683 -0.223) 1.698 2.999 ( 0.000 3.871 -0.225) 3.878 3.003 ( 0.000 4.471 -0.657) 4.518 3.060 ( 0.000 4.093 2.046) 4.576 3.063 ( 0.000 4.551 0.831) 4.627 3.080 ( 0.000 5.557 -0.072) 5.557 3.100 ( 0.000 3.915 -0.998) 4.041 3.118 ( 0.000 0.715 0.037) 0.716 3.122 ( 0.000 -0.649 -0.291) 0.711 3.214 ( 0.000 -1.573 0.005) 1.573 3.223 ( 0.000 -0.738 -0.817) 1.101 3.360 ( 0.000 -0.148 0.862) 0.874 3.360 ( 0.000 -0.372 1.176) 1.233 3.379 ( 0.000 0.037 -1.260) 1.261 3.390 ( 0.000 -2.239 -1.924) 2.952 3.416 ( 0.000 0.220 0.521) 0.566 3.426 ( 0.000 -1.437 -0.568) 1.545 3.457 ( 0.000 -0.229 1.225) 1.246 3.470 ( 0.000 1.106 0.962) 1.466 3.489 ( 0.000 -3.265 -0.083) 3.266 3.500 ( 0.000 -1.690 -0.355) 1.727 3.547 ( 0.000 -4.206 1.997) 4.656 3.595 ( 0.000 -0.623 -3.180) 3.240 3.810 ( 0.000 -2.390 4.149) 4.788 3.878 ( 0.000 -2.088 -3.205) 3.825 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.20 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 1.729 6.793 1.652) 7.202 0.691 ( 1.134 5.471 -2.769) 6.236 0.730 ( -2.058 8.024 1.582) 8.434 0.759 ( 0.969 5.857 -1.484) 6.119 0.846 ( -2.583 1.928 2.011) 3.799 0.871 ( -3.067 2.167 -1.591) 4.078 0.898 ( -5.158 3.888 -0.533) 6.481 0.934 ( -1.717 2.241 -0.853) 2.949 0.968 ( -0.871 1.442 0.233) 1.700 0.987 ( -1.762 2.093 -0.124) 2.738 1.025 ( -1.255 1.984 1.154) 2.616 1.041 ( -0.002 2.445 -0.142) 2.449 1.101 ( -0.425 0.579 0.009) 0.718 1.107 ( -0.369 -0.128 -0.486) 0.623 1.159 ( 0.961 -0.302 2.346) 2.553 1.165 ( 0.876 1.500 1.264) 2.149 1.175 ( 1.911 3.108 0.614) 3.699 1.203 ( 0.680 5.129 -1.330) 5.342 1.223 ( 0.714 2.286 -0.329) 2.418 1.235 ( 0.423 2.175 -1.068) 2.460 1.262 ( -1.967 3.055 2.067) 4.180 1.293 ( -2.561 2.477 -1.363) 3.815 1.314 ( -1.633 4.152 0.370) 4.477 1.329 ( -0.453 2.310 -1.156) 2.622 1.389 ( 0.931 5.387 0.784) 5.523 1.402 ( 0.697 4.290 -0.152) 4.349 1.523 ( 0.695 5.426 0.899) 5.543 1.542 ( 0.305 5.356 -1.068) 5.470 1.621 ( 3.515 3.537 -0.040) 4.987 1.633 ( 3.906 3.461 -1.415) 5.407 1.693 ( 3.289 -4.589 1.057) 5.744 1.707 ( 3.366 -3.262 -0.338) 4.700 2.195 ( -0.632 -0.098 0.712) 0.957 2.209 ( -1.189 0.519 -0.813) 1.531 2.270 ( -1.272 -1.750 0.799) 2.306 2.280 ( -2.299 -1.775 -0.432) 2.936 2.344 ( 0.945 -1.542 1.464) 2.327 2.373 ( 2.178 -2.236 -1.665) 3.538 2.434 ( 0.044 -4.156 0.745) 4.223 2.448 ( 1.051 -4.318 -0.786) 4.513 2.748 ( 0.142 3.388 0.689) 3.460 2.756 ( -0.454 0.975 -0.207) 1.095 2.783 ( 0.380 -0.169 0.480) 0.635 2.791 ( 1.120 4.441 0.013) 4.580 2.794 ( 1.960 0.735 0.318) 2.118 2.812 ( 0.025 2.008 -1.640) 2.593 2.921 ( -1.519 -2.064 0.463) 2.605 2.925 ( -1.521 -1.675 -0.003) 2.262 3.009 ( 1.020 3.628 -0.076) 3.769 3.017 ( 1.258 4.186 -0.919) 4.466 3.060 ( 0.016 3.414 1.882) 3.898 3.074 ( 0.908 4.761 0.905) 4.930 3.081 ( 0.070 4.973 -0.337) 4.985 3.103 ( -0.008 3.697 -1.378) 3.946 3.119 ( 0.287 0.273 0.076) 0.404 3.121 ( 0.092 -0.476 -0.115) 0.498 3.227 ( 1.070 -1.664 0.181) 1.987 3.240 ( 1.356 -0.032 -1.033) 1.705 3.337 ( -1.462 -0.641 1.727) 2.352 3.359 ( -0.947 0.078 -0.552) 1.099 3.377 ( 0.353 -1.079 -0.116) 1.141 3.388 ( -0.195 -1.929 -0.856) 2.119 3.412 ( -0.138 -1.563 0.360) 1.610 3.422 ( -0.091 -2.774 -0.487) 2.818 3.467 ( 0.484 -0.644 0.957) 1.251 3.476 ( -0.056 0.761 1.856) 2.007 3.488 ( 0.424 -0.832 -0.640) 1.132 3.509 ( 0.161 -0.725 -1.333) 1.526 3.558 ( 1.335 -3.820 1.242) 4.233 3.585 ( -0.481 -1.657 -1.808) 2.499 3.775 ( -3.103 -2.408 3.191) 5.061 3.830 ( -4.309 -1.729 -2.677) 5.359 ======================= Grid point 72 (30/36) ======================= q-point: ( 0.40 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.607 6.538 3.042) 7.237 0.701 ( -2.069 4.291 2.380) 5.325 0.721 ( 2.561 4.473 -0.079) 5.155 0.770 ( -1.033 3.482 -1.435) 3.905 0.781 ( -2.495 5.498 -2.768) 6.642 0.809 ( -2.798 3.591 1.391) 4.760 0.840 ( 1.744 3.677 -3.487) 5.360 0.895 ( -2.486 2.792 -3.447) 5.085 0.947 ( -0.441 2.247 2.373) 3.298 0.960 ( -0.983 1.688 2.249) 2.979 1.015 ( 0.161 3.965 -0.923) 4.074 1.031 ( -1.033 3.214 -1.777) 3.815 1.097 ( 0.345 -0.862 1.621) 1.868 1.104 ( -0.152 -0.794 0.860) 1.180 1.169 ( 0.319 -0.345 0.546) 0.720 1.177 ( -0.303 0.681 0.103) 0.752 1.209 ( 1.073 4.002 0.278) 4.152 1.216 ( 0.600 4.048 -0.661) 4.145 1.226 ( -0.115 4.219 1.427) 4.456 1.235 ( -0.181 1.291 0.353) 1.351 1.239 ( -0.794 1.762 -0.100) 1.935 1.251 ( -1.167 3.069 -0.826) 3.386 1.305 ( 0.910 3.272 0.318) 3.411 1.322 ( -0.430 3.080 -1.267) 3.358 1.398 ( 0.207 2.121 0.225) 2.143 1.402 ( -0.267 1.956 -0.070) 1.976 1.533 ( 0.411 4.015 0.347) 4.051 1.541 ( -0.315 4.153 -0.455) 4.189 1.704 ( 3.580 3.015 0.163) 4.683 1.710 ( 2.867 2.582 -0.618) 3.907 1.743 ( 1.059 -1.296 0.805) 1.857 1.752 ( 0.420 0.060 -0.113) 0.439 2.178 ( -0.672 1.407 0.246) 1.578 2.180 ( -1.009 1.422 0.050) 1.744 2.254 ( -0.344 -1.654 -0.273) 1.711 2.255 ( -0.486 -1.615 -0.346) 1.722 2.374 ( 1.800 -2.335 2.020) 3.574 2.403 ( -0.426 -3.084 -0.049) 3.114 2.433 ( 1.094 -2.693 -0.380) 2.931 2.456 ( -0.526 -2.985 -1.763) 3.507 2.753 ( 0.232 3.520 0.614) 3.581 2.756 ( 0.288 4.409 0.729) 4.478 2.783 ( -0.021 2.994 -0.530) 3.040 2.793 ( -0.799 3.432 -1.153) 3.707 2.827 ( 1.459 -1.433 0.498) 2.105 2.837 ( 1.400 -1.089 -0.783) 1.939 2.887 ( -1.200 -1.681 1.064) 2.323 2.897 ( -1.353 -1.710 -0.074) 2.182 3.032 ( 1.027 3.665 0.320) 3.819 3.042 ( 0.497 4.086 -0.339) 4.130 3.061 ( 0.625 2.714 0.478) 2.826 3.078 ( -0.488 4.385 -0.804) 4.485 3.093 ( 0.684 3.464 0.630) 3.587 3.101 ( -0.199 1.951 -0.056) 1.962 3.119 ( 0.379 0.439 -0.322) 0.664 3.129 ( -0.081 0.557 -1.315) 1.430 3.248 ( 0.949 0.375 0.602) 1.185 3.260 ( 0.174 1.698 -0.664) 1.832 3.317 ( -0.038 -2.756 1.230) 3.018 3.334 ( -1.300 -1.032 -0.882) 1.879 3.387 ( 0.679 -3.442 0.931) 3.630 3.393 ( 0.521 -3.835 0.340) 3.885 3.411 ( -0.068 -2.286 0.249) 2.300 3.419 ( -0.634 -3.599 -0.295) 3.666 3.463 ( -0.308 -0.035 1.255) 1.293 3.467 ( -0.782 0.009 1.095) 1.346 3.499 ( 0.542 0.553 -0.838) 1.141 3.506 ( -0.185 2.023 -1.064) 2.293 3.598 ( 2.018 -2.628 -0.123) 3.316 3.601 ( 2.051 -3.167 -0.323) 3.787 3.707 ( -2.750 -2.516 1.184) 3.911 3.731 ( -4.645 -1.565 -1.340) 5.081 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 0.000 6.728 0.201) 6.731 0.785 ( 0.000 4.801 -2.304) 5.326 0.835 ( 0.000 3.271 1.586) 3.636 0.881 ( 0.000 4.064 -3.187) 5.164 0.898 ( 0.000 0.732 1.797) 1.940 0.933 ( 0.000 1.804 -1.724) 2.495 0.997 ( 0.000 1.730 0.552) 1.817 1.002 ( 0.000 1.226 1.189) 1.707 1.007 ( 0.000 1.596 -0.121) 1.600 1.011 ( 0.000 -0.349 2.440) 2.465 1.035 ( 0.000 -1.425 0.675) 1.576 1.077 ( 0.000 0.720 -1.882) 2.015 1.089 ( 0.000 -2.263 0.100) 2.266 1.093 ( 0.000 -1.158 -0.372) 1.216 1.130 ( 0.000 -0.597 4.354) 4.394 1.179 ( 0.000 0.661 -0.495) 0.826 1.220 ( 0.000 3.600 -0.454) 3.629 1.236 ( 0.000 1.592 -2.876) 3.287 1.280 ( 0.000 1.772 1.360) 2.234 1.306 ( 0.000 4.606 -1.259) 4.775 1.340 ( 0.000 1.491 -0.185) 1.503 1.341 ( 0.000 2.005 0.023) 2.005 1.405 ( 0.000 0.632 1.528) 1.654 1.439 ( 0.000 2.095 -1.835) 2.785 1.490 ( 0.000 5.602 3.143) 6.424 1.523 ( 0.000 -1.136 1.356) 1.769 1.535 ( 0.000 6.439 -0.970) 6.512 1.554 ( 0.000 0.862 -0.965) 1.294 1.569 ( 0.000 -1.434 -0.746) 1.616 1.583 ( 0.000 1.010 -2.207) 2.427 1.694 ( 0.000 4.166 2.540) 4.879 1.731 ( 0.000 5.748 -1.652) 5.981 2.174 ( 0.000 -1.173 1.043) 1.570 2.196 ( 0.000 -1.526 -1.315) 2.014 2.258 ( 0.000 -1.222 1.431) 1.881 2.286 ( 0.000 -2.258 -1.631) 2.786 2.310 ( 0.000 -3.288 0.898) 3.409 2.327 ( 0.000 -2.063 -0.711) 2.182 2.332 ( 0.000 -1.486 0.773) 1.675 2.342 ( 0.000 -3.512 -0.360) 3.530 2.679 ( 0.000 -4.346 0.053) 4.346 2.680 ( 0.000 -4.370 -0.020) 4.370 2.850 ( 0.000 2.452 0.170) 2.458 2.850 ( 0.000 4.059 0.156) 4.062 2.899 ( 0.000 6.040 0.352) 6.051 2.907 ( 0.000 3.641 -0.533) 3.680 2.937 ( 0.000 4.018 0.068) 4.019 2.938 ( 0.000 1.829 -0.007) 1.829 3.052 ( 0.000 1.567 -0.187) 1.578 3.058 ( 0.000 1.329 -0.943) 1.630 3.080 ( 0.000 -0.879 0.740) 1.148 3.085 ( 0.000 -1.834 -0.073) 1.835 3.123 ( 0.000 1.528 1.476) 2.125 3.136 ( 0.000 1.756 -0.116) 1.760 3.169 ( 0.000 3.045 0.390) 3.070 3.185 ( 0.000 3.885 -0.847) 3.976 3.219 ( 0.000 1.341 -0.071) 1.343 3.230 ( 0.000 1.239 -0.820) 1.486 3.328 ( 0.000 -3.290 0.845) 3.397 3.342 ( 0.000 -1.674 -0.694) 1.812 3.346 ( 0.000 -1.061 0.567) 1.203 3.363 ( 0.000 -1.238 -1.477) 1.927 3.414 ( 0.000 0.036 0.031) 0.048 3.417 ( 0.000 0.131 -0.116) 0.175 3.441 ( 0.000 -1.852 0.682) 1.973 3.451 ( 0.000 -0.631 -0.179) 0.656 3.475 ( 0.000 -0.392 0.276) 0.480 3.477 ( 0.000 -0.682 -0.192) 0.709 3.517 ( 0.000 0.656 3.947) 4.001 3.597 ( 0.000 0.004 -5.034) 5.034 3.768 ( 0.000 -1.661 4.459) 4.758 3.833 ( 0.000 -2.505 -2.772) 3.736 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.20 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -0.557 5.380 -0.189) 5.412 0.776 ( -0.072 4.212 -1.490) 4.469 0.843 ( 0.148 3.024 0.678) 3.103 0.853 ( -2.156 3.385 1.465) 4.273 0.889 ( -1.555 2.860 -0.182) 3.261 0.919 ( -1.018 2.725 -2.915) 4.118 0.967 ( -2.011 1.326 -0.246) 2.422 0.969 ( -3.255 2.427 -0.730) 4.126 0.992 ( -0.182 1.494 2.882) 3.252 1.020 ( -0.072 1.765 -0.486) 1.832 1.034 ( 0.598 -1.002 2.826) 3.057 1.081 ( 0.443 0.940 -1.950) 2.210 1.092 ( -0.031 -0.685 0.097) 0.692 1.097 ( 0.264 -0.616 -0.135) 0.684 1.124 ( -0.083 -1.727 2.327) 2.899 1.171 ( -1.051 -0.442 -2.464) 2.715 1.246 ( 2.391 3.249 1.250) 4.224 1.260 ( 0.798 1.407 -0.300) 1.645 1.284 ( 0.339 2.711 0.342) 2.753 1.299 ( -0.002 3.176 -0.200) 3.182 1.326 ( -1.251 2.366 0.133) 2.680 1.336 ( -0.917 3.162 -1.083) 3.466 1.392 ( -0.560 2.766 1.562) 3.226 1.417 ( -2.191 3.603 -1.206) 4.386 1.460 ( -1.970 4.160 1.767) 4.930 1.483 ( -1.993 4.212 -0.964) 4.758 1.545 ( 1.235 -2.185 0.621) 2.586 1.559 ( -0.403 1.233 -1.112) 1.709 1.614 ( 3.200 -2.037 0.233) 3.801 1.637 ( 4.315 -1.940 -1.900) 5.098 1.717 ( 1.943 3.156 2.420) 4.426 1.750 ( 1.352 4.038 -1.246) 4.437 2.188 ( 1.010 -0.407 0.908) 1.418 2.209 ( 0.640 -0.498 -1.268) 1.505 2.244 ( -1.296 -0.951 0.888) 1.836 2.252 ( -1.123 -0.860 -0.130) 1.421 2.313 ( -0.154 -1.770 0.348) 1.811 2.328 ( 0.860 -2.483 -1.197) 2.887 2.355 ( 0.831 -3.667 0.855) 3.856 2.367 ( 1.824 -4.020 -0.390) 4.431 2.697 ( 1.884 -3.521 0.262) 4.002 2.703 ( 1.988 -3.606 -0.309) 4.129 2.847 ( -0.700 2.601 0.388) 2.721 2.854 ( -0.290 1.020 -0.369) 1.123 2.901 ( -0.237 4.099 0.073) 4.106 2.904 ( 0.282 5.524 -0.184) 5.534 2.930 ( -0.326 3.761 0.350) 3.791 2.934 ( -0.151 5.397 -0.070) 5.399 3.056 ( 0.324 1.377 0.022) 1.415 3.063 ( 0.372 0.954 -0.679) 1.228 3.080 ( -0.008 -1.581 0.297) 1.609 3.082 ( -0.165 -1.289 0.137) 1.307 3.119 ( -0.138 1.772 0.978) 2.028 3.142 ( 0.340 1.447 -0.972) 1.776 3.175 ( 0.509 3.148 0.541) 3.235 3.187 ( 0.135 3.961 -0.661) 4.018 3.217 ( 0.129 1.017 1.380) 1.719 3.247 ( 1.132 0.052 -1.652) 2.003 3.319 ( -1.042 -2.224 1.381) 2.818 3.333 ( -0.849 -1.210 0.292) 1.507 3.343 ( -0.283 -1.770 -0.406) 1.837 3.356 ( -0.325 -1.240 -1.318) 1.838 3.385 ( -1.639 -0.619 0.427) 1.803 3.400 ( -1.327 -0.403 -1.134) 1.792 3.444 ( 0.355 -1.091 1.195) 1.657 3.465 ( 1.057 -0.922 -1.170) 1.827 3.489 ( 0.549 -0.511 2.389) 2.504 3.507 ( 2.041 -1.676 0.343) 2.663 3.518 ( 1.023 1.326 1.527) 2.266 3.581 ( -1.446 0.350 -4.407) 4.651 3.734 ( -3.107 -1.668 3.931) 5.281 3.792 ( -3.810 -2.230 -2.486) 5.066 ======================= Grid point 77 (33/36) ======================= q-point: ( 0.40 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.491 3.893 1.256) 4.120 0.783 ( -0.796 3.087 0.575) 3.239 0.803 ( -0.468 3.415 0.465) 3.478 0.835 ( -2.131 3.354 -0.694) 4.034 0.861 ( 0.986 4.111 0.919) 4.326 0.901 ( -2.565 4.106 -0.517) 4.869 0.921 ( 0.347 3.673 -4.023) 5.459 0.937 ( -1.117 1.953 -2.658) 3.483 0.997 ( 0.514 2.852 2.601) 3.893 1.010 ( -0.725 3.013 1.196) 3.322 1.053 ( 1.215 -0.483 2.309) 2.654 1.078 ( -1.057 -0.886 1.529) 2.059 1.089 ( 0.248 1.910 -1.604) 2.506 1.097 ( -0.366 1.379 -0.781) 1.627 1.132 ( 0.715 -2.261 -0.171) 2.377 1.149 ( -1.022 -1.849 -1.903) 2.843 1.263 ( 0.208 1.365 0.606) 1.508 1.269 ( 0.095 1.775 0.075) 1.779 1.281 ( -1.109 2.659 1.530) 3.262 1.286 ( -1.490 3.110 1.167) 3.641 1.324 ( 1.818 3.861 0.856) 4.353 1.343 ( 1.498 4.351 -1.137) 4.740 1.374 ( -1.335 3.206 0.311) 3.487 1.388 ( -1.097 2.744 -0.590) 3.013 1.436 ( 0.152 4.178 0.377) 4.198 1.455 ( -1.135 4.809 -1.510) 5.167 1.545 ( -0.343 -1.488 -0.372) 1.571 1.551 ( -0.556 -2.019 -0.995) 2.319 1.690 ( 3.641 -3.373 2.091) 5.386 1.721 ( 2.513 -2.856 -0.615) 3.854 1.742 ( 0.557 0.131 0.962) 1.120 1.766 ( -0.147 0.783 -0.994) 1.274 2.200 ( 0.093 0.934 0.385) 1.015 2.204 ( -0.502 1.112 0.099) 1.224 2.236 ( 0.098 -0.153 -0.399) 0.438 2.239 ( -0.313 0.038 -0.581) 0.660 2.326 ( 1.165 -2.649 1.251) 3.153 2.342 ( -0.033 -3.109 0.074) 3.110 2.371 ( 1.025 -3.749 -0.024) 3.886 2.386 ( -0.056 -4.165 -1.122) 4.314 2.748 ( 2.952 -1.841 0.284) 3.491 2.755 ( 3.039 -2.192 -0.423) 3.771 2.810 ( -2.739 -0.177 0.441) 2.780 2.819 ( -2.840 -1.187 -0.517) 3.122 2.906 ( 0.446 6.793 0.090) 6.808 2.910 ( 0.175 6.954 -0.352) 6.965 2.935 ( 0.433 5.170 0.327) 5.199 2.935 ( 0.293 5.441 0.207) 5.452 3.063 ( 0.389 0.052 0.247) 0.463 3.068 ( 0.077 -0.266 0.044) 0.281 3.076 ( -0.245 -0.770 0.353) 0.881 3.079 ( -0.324 -1.037 0.102) 1.091 3.127 ( 0.935 1.521 -0.670) 1.906 3.142 ( -0.356 1.153 -1.843) 2.203 3.181 ( 0.125 3.712 0.066) 3.715 3.186 ( -0.292 3.889 -0.441) 3.925 3.234 ( 1.621 -0.996 2.633) 3.248 3.263 ( -0.146 -2.451 -0.133) 2.459 3.292 ( -0.770 0.814 0.830) 1.394 3.308 ( -1.538 -0.368 -0.318) 1.613 3.340 ( 0.112 -1.761 0.284) 1.787 3.347 ( -0.574 -1.219 0.212) 1.364 3.372 ( 0.139 -1.915 -0.976) 2.154 3.379 ( -0.635 -1.364 -1.330) 2.008 3.455 ( 0.703 -0.480 1.868) 2.052 3.472 ( -0.803 -0.060 1.959) 2.118 3.499 ( 1.408 -0.857 -1.099) 1.981 3.532 ( -1.402 -1.070 -2.759) 3.275 3.558 ( 2.785 0.225 1.263) 3.067 3.577 ( 2.095 0.218 -0.765) 2.241 3.665 ( -2.769 -1.807 2.126) 3.931 3.699 ( -4.730 -1.765 -1.585) 5.292 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.000 2.122 -0.048) 2.123 0.870 ( 0.000 0.412 0.725) 0.834 0.875 ( 0.000 4.089 -0.779) 4.163 0.916 ( 0.000 -0.217 -2.775) 2.784 0.916 ( 0.000 1.526 2.275) 2.739 0.951 ( 0.000 -0.950 -0.444) 1.048 1.001 ( 0.000 1.077 2.630) 2.842 1.010 ( 0.000 -0.032 0.950) 0.951 1.013 ( 0.000 -0.599 1.504) 1.619 1.025 ( 0.000 -0.085 0.285) 0.298 1.027 ( 0.000 0.532 -0.236) 0.582 1.045 ( 0.000 -2.010 -0.235) 2.023 1.080 ( 0.000 -0.189 -2.059) 2.067 1.081 ( 0.000 -0.138 -2.581) 2.584 1.147 ( 0.000 2.049 1.804) 2.730 1.178 ( 0.000 -0.823 -1.610) 1.808 1.274 ( 0.000 2.840 0.212) 2.848 1.281 ( 0.000 2.513 -0.367) 2.540 1.304 ( 0.000 0.398 1.167) 1.233 1.321 ( 0.000 -0.966 0.148) 0.978 1.360 ( 0.000 -0.593 1.819) 1.913 1.370 ( 0.000 -2.743 0.836) 2.868 1.399 ( 0.000 2.183 -2.159) 3.070 1.419 ( 0.000 -1.198 -2.929) 3.165 1.520 ( 0.000 -0.879 1.172) 1.465 1.521 ( 0.000 -0.116 0.528) 0.540 1.573 ( 0.000 2.737 -0.225) 2.747 1.588 ( 0.000 1.075 -1.911) 2.193 1.648 ( 0.000 5.003 2.475) 5.582 1.687 ( 0.000 4.610 -1.237) 4.773 1.728 ( 0.000 0.320 3.321) 3.337 1.777 ( 0.000 -1.155 -1.943) 2.260 2.160 ( 0.000 -0.164 0.343) 0.380 2.169 ( 0.000 -1.073 -0.595) 1.227 2.243 ( 0.000 -0.292 0.257) 0.389 2.250 ( 0.000 -1.243 -0.436) 1.317 2.260 ( 0.000 -1.157 0.505) 1.263 2.271 ( 0.000 -2.052 -0.630) 2.146 2.317 ( 0.000 -0.431 0.057) 0.435 2.317 ( 0.000 -0.401 0.069) 0.407 2.615 ( 0.000 -1.945 0.006) 1.945 2.615 ( 0.000 -1.968 -0.016) 1.968 2.881 ( 0.000 1.191 0.486) 1.287 2.888 ( 0.000 0.596 -0.321) 0.677 2.941 ( 0.000 0.880 0.779) 1.176 2.954 ( 0.000 0.069 -0.483) 0.488 3.002 ( 0.000 1.722 1.030) 2.007 3.026 ( 0.000 -0.220 -1.301) 1.319 3.054 ( 0.000 3.230 0.220) 3.237 3.066 ( 0.000 2.363 -1.150) 2.628 3.105 ( 0.000 2.052 0.228) 2.064 3.106 ( 0.000 1.893 0.010) 1.893 3.136 ( 0.000 -0.221 0.735) 0.768 3.150 ( 0.000 -0.678 -0.951) 1.168 3.202 ( 0.000 1.037 1.572) 1.883 3.225 ( 0.000 -0.358 -0.865) 0.936 3.243 ( 0.000 0.915 0.202) 0.937 3.246 ( 0.000 0.254 -0.018) 0.254 3.284 ( 0.000 -0.524 1.181) 1.292 3.304 ( 0.000 -1.866 -0.944) 2.091 3.329 ( 0.000 -0.204 0.621) 0.653 3.343 ( 0.000 -1.055 -0.906) 1.390 3.415 ( 0.000 0.179 0.702) 0.724 3.421 ( 0.000 0.291 0.003) 0.291 3.436 ( 0.000 0.895 -0.308) 0.947 3.440 ( 0.000 -0.120 -0.708) 0.718 3.456 ( 0.000 -1.228 0.493) 1.323 3.460 ( 0.000 -1.230 0.078) 1.232 3.546 ( 0.000 1.982 1.617) 2.558 3.582 ( 0.000 -1.534 -2.227) 2.704 3.757 ( 0.000 0.574 1.767) 1.858 3.786 ( 0.000 -2.200 -1.366) 2.589 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.20 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -0.942 2.905 -0.336) 3.072 0.856 ( -1.338 3.614 -1.634) 4.186 0.868 ( -1.003 0.070 0.984) 1.407 0.902 ( -1.167 -0.312 -1.619) 2.020 0.918 ( 0.322 2.225 2.205) 3.149 0.959 ( 0.730 -0.417 -0.105) 0.847 0.979 ( -1.778 0.899 -0.352) 2.024 0.993 ( -2.204 0.235 -0.718) 2.330 1.016 ( 0.718 0.515 1.787) 1.994 1.022 ( 0.876 0.053 2.231) 2.397 1.047 ( 1.526 0.805 -0.794) 1.900 1.072 ( 1.211 -1.266 0.444) 1.807 1.082 ( 0.297 -0.352 -1.109) 1.201 1.085 ( 0.428 -0.437 -1.093) 1.253 1.118 ( -1.467 1.706 1.880) 2.932 1.158 ( -1.466 -1.361 -1.973) 2.810 1.277 ( -0.781 0.619 1.231) 1.584 1.289 ( -1.067 -0.185 0.204) 1.102 1.322 ( 2.295 1.585 0.077) 2.790 1.324 ( 1.942 1.905 -0.186) 2.727 1.361 ( 0.695 -0.306 -0.385) 0.852 1.378 ( -0.664 -0.705 -2.248) 2.448 1.408 ( 1.219 1.195 0.983) 1.970 1.424 ( 0.299 -0.374 -1.529) 1.602 1.510 ( -0.835 0.879 1.981) 2.323 1.528 ( 0.618 -1.043 1.621) 2.024 1.559 ( -1.271 2.776 -0.367) 3.076 1.598 ( 1.090 -0.459 -2.841) 3.077 1.631 ( -1.334 4.311 1.736) 4.835 1.663 ( -2.143 6.052 -1.436) 6.579 1.721 ( -0.690 -2.564 3.077) 4.064 1.763 ( -1.342 -2.716 -1.610) 3.430 2.187 ( 2.136 0.281 0.504) 2.213 2.196 ( 2.318 -0.642 -0.483) 2.453 2.239 ( -0.242 0.655 0.705) 0.993 2.250 ( 0.203 0.526 -0.519) 0.766 2.273 ( 0.255 -2.254 -0.126) 2.272 2.279 ( 0.850 -2.378 -0.858) 2.667 2.306 ( -0.719 -1.065 0.514) 1.384 2.311 ( -0.274 -1.539 -0.005) 1.563 2.649 ( 3.131 -1.285 0.101) 3.386 2.651 ( 3.168 -1.510 -0.139) 3.512 2.861 ( -2.013 0.455 0.247) 2.078 2.865 ( -2.220 0.174 -0.198) 2.235 2.951 ( 1.161 1.378 0.743) 1.949 2.964 ( 1.098 0.543 -0.609) 1.368 3.010 ( 0.583 1.600 0.867) 1.911 3.030 ( 0.254 0.065 -1.220) 1.248 3.059 ( 0.447 3.259 0.402) 3.314 3.071 ( 0.471 2.390 -0.913) 2.602 3.101 ( -0.291 2.010 0.359) 2.063 3.104 ( -0.269 2.071 0.084) 2.090 3.139 ( 0.301 0.206 0.629) 0.727 3.154 ( 0.264 -0.406 -0.989) 1.101 3.200 ( -0.226 0.127 1.457) 1.480 3.219 ( -0.683 -1.252 -0.548) 1.528 3.247 ( 0.425 1.635 0.145) 1.695 3.254 ( 0.615 1.049 -0.462) 1.301 3.285 ( 0.180 -0.694 1.223) 1.418 3.304 ( -0.025 -1.917 -0.821) 2.085 3.320 ( -0.725 -0.137 0.703) 1.019 3.335 ( -0.574 -1.195 -0.896) 1.601 3.381 ( -2.344 0.336 0.741) 2.481 3.395 ( -2.079 -0.588 -0.800) 2.304 3.443 ( 0.523 1.086 0.299) 1.242 3.453 ( 0.859 -0.190 -0.694) 1.121 3.465 ( 0.459 -1.216 1.022) 1.654 3.476 ( 1.057 -1.788 -0.204) 2.087 3.551 ( 0.654 1.759 1.028) 2.140 3.578 ( -0.257 -0.860 -1.854) 2.060 3.722 ( -3.201 0.517 1.679) 3.651 3.749 ( -3.408 -2.034 -1.254) 4.162 ======================= Grid point 82 (36/36) ======================= q-point: ( 0.40 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -0.423 3.010 -0.238) 3.049 0.833 ( -1.055 2.381 -0.519) 2.656 0.847 ( -0.057 0.905 -1.413) 1.679 0.868 ( -1.755 -0.351 -2.662) 3.208 0.927 ( 0.394 1.978 2.350) 3.097 0.945 ( -1.270 0.983 1.026) 1.906 0.952 ( -0.738 -0.235 0.056) 0.776 0.962 ( -0.907 0.191 -1.284) 1.584 1.040 ( 1.308 1.540 2.201) 2.988 1.049 ( 1.322 0.457 1.258) 1.881 1.066 ( -0.596 1.605 3.195) 3.625 1.071 ( -0.115 0.619 0.764) 0.991 1.094 ( 0.831 -0.360 -0.802) 1.210 1.101 ( 0.560 -0.270 -1.192) 1.344 1.114 ( 0.882 -0.018 -0.052) 0.884 1.135 ( -0.847 -1.015 -1.516) 2.012 1.270 ( 0.744 0.682 0.032) 1.010 1.277 ( 0.353 0.381 -0.765) 0.925 1.326 ( -1.536 1.093 -0.086) 1.887 1.339 ( -2.650 0.255 -1.196) 2.919 1.383 ( 3.064 2.532 0.269) 3.984 1.398 ( 2.410 1.111 -1.232) 2.926 1.422 ( -0.359 1.610 0.908) 1.883 1.432 ( -0.256 1.691 0.016) 1.710 1.506 ( 1.051 1.019 0.777) 1.657 1.525 ( -1.024 3.066 -1.104) 3.416 1.537 ( -0.229 0.898 2.289) 2.469 1.577 ( -3.382 2.315 -2.015) 4.567 1.633 ( 1.515 0.495 1.189) 1.988 1.652 ( 1.015 -1.858 -0.582) 2.195 1.701 ( -0.563 -4.108 1.413) 4.381 1.728 ( -2.015 -4.464 -1.255) 5.056 2.223 ( 1.070 1.602 0.697) 2.048 2.232 ( 0.117 1.971 0.209) 1.986 2.243 ( 1.069 0.497 -0.213) 1.198 2.252 ( 0.008 1.165 -0.832) 1.432 2.277 ( 0.545 -2.183 0.600) 2.329 2.291 ( -0.114 -1.928 -0.090) 1.934 2.298 ( 0.336 -3.331 0.004) 3.348 2.309 ( -0.236 -3.200 -0.512) 3.249 2.725 ( 4.059 -0.544 0.086) 4.096 2.727 ( 4.023 -0.741 -0.125) 4.092 2.803 ( -3.570 -0.151 0.087) 3.574 2.805 ( -3.606 -0.267 -0.096) 3.617 2.984 ( 1.834 1.516 0.406) 2.414 2.995 ( 1.640 0.962 -0.740) 2.040 3.013 ( -0.469 1.311 0.429) 1.457 3.026 ( -0.856 0.650 -0.970) 1.448 3.072 ( 0.846 3.256 0.736) 3.444 3.082 ( 0.517 2.540 -0.279) 2.607 3.092 ( -0.634 2.348 0.542) 2.492 3.096 ( -0.458 2.113 0.074) 2.163 3.149 ( 0.670 0.928 0.072) 1.146 3.158 ( 0.007 0.524 -0.810) 0.965 3.195 ( -0.162 -1.762 0.867) 1.970 3.201 ( -0.833 -2.118 0.148) 2.281 3.257 ( 0.480 2.554 0.107) 2.600 3.262 ( 0.070 2.330 -0.265) 2.346 3.292 ( 0.452 -0.861 0.402) 1.052 3.302 ( -0.300 -1.370 -0.573) 1.515 3.311 ( 0.229 -0.184 1.149) 1.186 3.330 ( -0.492 -0.760 -0.414) 0.995 3.337 ( -1.039 -1.220 0.318) 1.634 3.354 ( -1.708 -1.527 -1.035) 2.514 3.455 ( 0.630 0.745 0.791) 1.256 3.465 ( -0.316 -0.155 1.121) 1.175 3.474 ( 1.066 -1.219 -0.917) 1.861 3.489 ( -0.110 -2.341 -0.989) 2.544 3.579 ( 2.067 1.083 0.379) 2.364 3.590 ( 1.989 0.247 -0.815) 2.164 3.646 ( -3.694 0.144 1.304) 3.920 3.666 ( -4.298 -1.560 -0.883) 4.657 =================== 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 3/11880 10.0 18.021 28.292 18.649 0.000 0.000 0.000 3/11880 20.0 4.990 8.247 4.664 0.000 0.000 0.000 3/11880 30.0 2.471 4.057 2.238 0.000 0.000 0.000 3/11880 40.0 1.578 2.591 1.406 0.000 0.000 0.000 3/11880 50.0 1.153 1.901 1.017 0.000 0.000 0.000 3/11880 60.0 0.909 1.508 0.797 0.000 0.000 0.000 3/11880 70.0 0.753 1.254 0.657 0.000 0.000 0.000 3/11880 80.0 0.644 1.076 0.560 0.000 0.000 0.000 3/11880 90.0 0.563 0.944 0.488 0.000 0.000 0.000 3/11880 100.0 0.501 0.841 0.434 0.000 0.000 0.000 3/11880 110.0 0.451 0.760 0.390 0.000 0.000 0.000 3/11880 120.0 0.411 0.693 0.355 0.000 0.000 0.000 3/11880 130.0 0.377 0.637 0.326 0.000 0.000 0.000 3/11880 140.0 0.349 0.589 0.301 0.000 0.000 0.000 3/11880 150.0 0.324 0.549 0.280 0.000 0.000 0.000 3/11880 160.0 0.303 0.513 0.262 0.000 0.000 0.000 3/11880 170.0 0.285 0.482 0.246 0.000 0.000 0.000 3/11880 180.0 0.268 0.455 0.231 0.000 0.000 0.000 3/11880 190.0 0.254 0.431 0.219 0.000 0.000 0.000 3/11880 200.0 0.241 0.409 0.208 0.000 0.000 0.000 3/11880 210.0 0.229 0.389 0.197 0.000 0.000 0.000 3/11880 220.0 0.218 0.371 0.188 0.000 0.000 0.000 3/11880 230.0 0.209 0.355 0.180 0.000 0.000 0.000 3/11880 240.0 0.200 0.340 0.172 0.000 0.000 0.000 3/11880 250.0 0.192 0.326 0.165 0.000 0.000 0.000 3/11880 260.0 0.184 0.313 0.159 0.000 0.000 0.000 3/11880 270.0 0.177 0.301 0.153 0.000 0.000 0.000 3/11880 280.0 0.171 0.291 0.147 0.000 0.000 0.000 3/11880 290.0 0.165 0.280 0.142 0.000 0.000 0.000 3/11880 300.0 0.159 0.271 0.137 0.000 0.000 0.000 3/11880 310.0 0.154 0.262 0.133 0.000 0.000 0.000 3/11880 320.0 0.149 0.254 0.129 0.000 0.000 0.000 3/11880 330.0 0.145 0.246 0.125 0.000 0.000 0.000 3/11880 340.0 0.140 0.239 0.121 0.000 0.000 0.000 3/11880 350.0 0.136 0.232 0.117 0.000 0.000 0.000 3/11880 360.0 0.133 0.226 0.114 0.000 0.000 0.000 3/11880 370.0 0.129 0.219 0.111 0.000 0.000 0.000 3/11880 380.0 0.126 0.214 0.108 0.000 0.000 0.000 3/11880 390.0 0.122 0.208 0.105 0.000 0.000 0.000 3/11880 400.0 0.119 0.203 0.103 0.000 0.000 0.000 3/11880 410.0 0.116 0.198 0.100 0.000 0.000 0.000 3/11880 420.0 0.114 0.193 0.098 0.000 0.000 0.000 3/11880 430.0 0.111 0.189 0.095 0.000 0.000 0.000 3/11880 440.0 0.108 0.184 0.093 0.000 0.000 0.000 3/11880 450.0 0.106 0.180 0.091 0.000 0.000 0.000 3/11880 460.0 0.104 0.176 0.089 0.000 0.000 0.000 3/11880 470.0 0.101 0.173 0.087 0.000 0.000 0.000 3/11880 480.0 0.099 0.169 0.085 0.000 0.000 0.000 3/11880 490.0 0.097 0.166 0.084 0.000 0.000 0.000 3/11880 500.0 0.095 0.162 0.082 0.000 0.000 0.000 3/11880 510.0 0.093 0.159 0.080 0.000 0.000 0.000 3/11880 520.0 0.092 0.156 0.079 0.000 0.000 0.000 3/11880 530.0 0.090 0.153 0.077 0.000 0.000 0.000 3/11880 540.0 0.088 0.150 0.076 0.000 0.000 0.000 3/11880 550.0 0.087 0.147 0.074 0.000 0.000 0.000 3/11880 560.0 0.085 0.145 0.073 0.000 0.000 0.000 3/11880 570.0 0.084 0.142 0.072 0.000 0.000 0.000 3/11880 580.0 0.082 0.140 0.071 0.000 0.000 0.000 3/11880 590.0 0.081 0.137 0.069 0.000 0.000 0.000 3/11880 600.0 0.079 0.135 0.068 0.000 0.000 0.000 3/11880 610.0 0.078 0.133 0.067 0.000 0.000 0.000 3/11880 620.0 0.077 0.131 0.066 0.000 0.000 0.000 3/11880 630.0 0.076 0.129 0.065 0.000 0.000 0.000 3/11880 640.0 0.074 0.127 0.064 0.000 0.000 0.000 3/11880 650.0 0.073 0.125 0.063 0.000 0.000 0.000 3/11880 660.0 0.072 0.123 0.062 0.000 0.000 0.000 3/11880 670.0 0.071 0.121 0.061 0.000 0.000 0.000 3/11880 680.0 0.070 0.119 0.060 0.000 0.000 0.000 3/11880 690.0 0.069 0.118 0.059 0.000 0.000 0.000 3/11880 700.0 0.068 0.116 0.058 0.000 0.000 0.000 3/11880 710.0 0.067 0.114 0.058 0.000 0.000 0.000 3/11880 720.0 0.066 0.113 0.057 0.000 0.000 0.000 3/11880 730.0 0.065 0.111 0.056 0.000 0.000 0.000 3/11880 740.0 0.064 0.110 0.055 0.000 0.000 0.000 3/11880 750.0 0.063 0.108 0.055 0.000 0.000 0.000 3/11880 760.0 0.063 0.107 0.054 0.000 0.000 0.000 3/11880 770.0 0.062 0.105 0.053 0.000 0.000 0.000 3/11880 780.0 0.061 0.104 0.052 0.000 0.000 0.000 3/11880 790.0 0.060 0.103 0.052 0.000 0.000 0.000 3/11880 800.0 0.060 0.101 0.051 0.000 0.000 0.000 3/11880 810.0 0.059 0.100 0.051 0.000 0.000 0.000 3/11880 820.0 0.058 0.099 0.050 0.000 0.000 0.000 3/11880 830.0 0.057 0.098 0.049 0.000 0.000 0.000 3/11880 840.0 0.057 0.097 0.049 0.000 0.000 0.000 3/11880 850.0 0.056 0.095 0.048 0.000 0.000 0.000 3/11880 860.0 0.055 0.094 0.048 0.000 0.000 0.000 3/11880 870.0 0.055 0.093 0.047 0.000 0.000 0.000 3/11880 880.0 0.054 0.092 0.047 0.000 0.000 0.000 3/11880 890.0 0.053 0.091 0.046 0.000 0.000 0.000 3/11880 900.0 0.053 0.090 0.045 0.000 0.000 0.000 3/11880 910.0 0.052 0.089 0.045 0.000 0.000 0.000 3/11880 920.0 0.052 0.088 0.044 0.000 0.000 0.000 3/11880 930.0 0.051 0.087 0.044 0.000 0.000 0.000 3/11880 940.0 0.051 0.086 0.044 0.000 0.000 0.000 3/11880 950.0 0.050 0.085 0.043 0.000 0.000 0.000 3/11880 960.0 0.050 0.084 0.043 0.000 0.000 0.000 3/11880 970.0 0.049 0.084 0.042 0.000 0.000 0.000 3/11880 980.0 0.049 0.083 0.042 0.000 0.000 0.000 3/11880 990.0 0.048 0.082 0.041 0.000 0.000 0.000 3/11880 1000.0 0.048 0.081 0.041 0.000 0.000 0.000 3/11880 Thermal conductivity related properties were written into "kappa-m5113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:47:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|