----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:28:19]------------------------- 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: [1 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.751211990000000 -6.774141530000000 0.000000000000000 b 5.751211990000000 6.774141530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.750088400000000 Atomic positions (fractional): *1 Li 0.88121761050176 0.88121761050176 0.50000000000000 6.941 2 Li 0.11878238949824 0.11878238949824 0.50000000000000 6.941 3 Li 0.61878238949824 0.61878238949824 0.00000000000000 6.941 4 Li 0.38121761050176 0.38121761050176 0.00000000000000 6.941 *5 Na 0.56863688338826 0.93136311661174 0.25000000000000 22.990 *6 Na 0.67820729854377 0.32179270145623 0.21420616527215 22.990 7 Na 0.32179270145623 0.67820729854377 0.78579383472785 22.990 8 Na 0.06863688338826 0.43136311661174 0.25000000000000 22.990 9 Na 0.93136311661174 0.56863688338826 0.75000000000000 22.990 10 Na 0.43136311661174 0.06863688338826 0.75000000000000 22.990 11 Na 0.82179270145623 0.17820729854377 0.71420616527215 22.990 12 Na 0.17820729854377 0.82179270145623 0.28579383472785 22.990 *13 Al 0.87037485524228 0.87037485524228 0.00000000000000 26.982 14 Al 0.12962514475772 0.12962514475772 0.00000000000000 26.982 15 Al 0.37037485524228 0.37037485524228 0.50000000000000 26.982 16 Al 0.62962514475772 0.62962514475772 0.50000000000000 26.982 *17 P 0.10456683570467 0.89543316429533 0.78487340087213 30.974 18 P 0.60456683570467 0.39543316429533 0.71512659912787 30.974 19 P 0.89543316429533 0.10456683570467 0.21512659912787 30.974 20 P 0.39543316429533 0.60456683570467 0.28487340087213 30.974 *21 P 0.35183189200903 0.14816810799097 0.25000000000000 30.974 22 P 0.14816810799097 0.35183189200903 0.75000000000000 30.974 23 P 0.64816810799097 0.85183189200903 0.75000000000000 30.974 24 P 0.85183189200903 0.64816810799097 0.25000000000000 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.502423980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.548283059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.750088400000000 Atomic positions (fractional): *1 Li 0.88121761050176 0.00000000000000 0.50000000000000 6.941 > 1 2 Li 0.11878238949824 0.00000000000000 0.50000000000000 6.941 > 2 3 Li 0.61878238949824 0.00000000000000 0.00000000000000 6.941 > 3 4 Li 0.38121761050176 0.00000000000000 0.00000000000000 6.941 > 4 5 Li 0.38121761050176 0.50000000000000 0.50000000000000 6.941 > 1 6 Li 0.61878238949824 0.50000000000000 0.50000000000000 6.941 > 2 7 Li 0.11878238949824 0.50000000000000 0.00000000000000 6.941 > 3 8 Li 0.88121761050176 0.50000000000000 0.00000000000000 6.941 > 4 *9 Na 0.75000000000000 0.18136311661174 0.25000000000000 22.990 > 5 *10 Na 0.50000000000000 0.82179270145623 0.21420616527215 22.990 > 6 11 Na 0.50000000000000 0.17820729854377 0.78579383472785 22.990 > 7 12 Na 0.25000000000000 0.18136311661174 0.25000000000000 22.990 > 8 13 Na 0.75000000000000 0.81863688338826 0.75000000000000 22.990 > 9 14 Na 0.25000000000000 0.81863688338826 0.75000000000000 22.990 > 10 15 Na 0.50000000000000 0.67820729854377 0.71420616527215 22.990 > 11 16 Na 0.50000000000000 0.32179270145623 0.28579383472785 22.990 > 12 17 Na 0.25000000000000 0.68136311661174 0.25000000000000 22.990 > 5 18 Na 0.00000000000000 0.32179270145623 0.21420616527215 22.990 > 6 19 Na 0.00000000000000 0.67820729854377 0.78579383472785 22.990 > 7 20 Na 0.75000000000000 0.68136311661174 0.25000000000000 22.990 > 8 21 Na 0.25000000000000 0.31863688338826 0.75000000000000 22.990 > 9 22 Na 0.75000000000000 0.31863688338826 0.75000000000000 22.990 > 10 23 Na 0.00000000000000 0.17820729854377 0.71420616527215 22.990 > 11 24 Na 0.00000000000000 0.82179270145623 0.28579383472785 22.990 > 12 *25 Al 0.87037485524228 0.00000000000000 0.00000000000000 26.982 > 13 26 Al 0.12962514475772 0.00000000000000 0.00000000000000 26.982 > 14 27 Al 0.37037485524228 0.00000000000000 0.50000000000000 26.982 > 15 28 Al 0.62962514475772 0.00000000000000 0.50000000000000 26.982 > 16 29 Al 0.37037485524228 0.50000000000000 0.00000000000000 26.982 > 13 30 Al 0.62962514475772 0.50000000000000 0.00000000000000 26.982 > 14 31 Al 0.87037485524228 0.50000000000000 0.50000000000000 26.982 > 15 32 Al 0.12962514475772 0.50000000000000 0.50000000000000 26.982 > 16 *33 P 0.50000000000000 0.39543316429533 0.78487340087213 30.974 > 17 34 P 0.50000000000000 0.89543316429533 0.71512659912787 30.974 > 18 35 P 0.50000000000000 0.60456683570467 0.21512659912787 30.974 > 19 36 P 0.50000000000000 0.10456683570467 0.28487340087213 30.974 > 20 *37 P 0.25000000000000 0.89816810799097 0.25000000000000 30.974 > 21 38 P 0.25000000000000 0.10183189200903 0.75000000000000 30.974 > 22 39 P 0.75000000000000 0.10183189200903 0.75000000000000 30.974 > 23 40 P 0.75000000000000 0.89816810799097 0.25000000000000 30.974 > 24 41 P 0.00000000000000 0.89543316429533 0.78487340087213 30.974 > 17 42 P 0.00000000000000 0.39543316429533 0.71512659912787 30.974 > 18 43 P 0.00000000000000 0.10456683570467 0.21512659912787 30.974 > 19 44 P 0.00000000000000 0.60456683570467 0.28487340087213 30.974 > 20 45 P 0.75000000000000 0.39816810799097 0.25000000000000 30.974 > 21 46 P 0.75000000000000 0.60183189200903 0.75000000000000 30.974 > 22 47 P 0.25000000000000 0.60183189200903 0.75000000000000 30.974 > 23 48 P 0.25000000000000 0.39816810799097 0.25000000000000 30.974 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.502423980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.548283059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.250265200000001 Atomic positions (fractional): *1 Li 0.88121761050176 0.00000000000000 0.16666666666667 6.941 > 1 2 Li 0.88121761050176 0.00000000000000 0.50000000000000 6.941 > 1 3 Li 0.88121761050176 0.00000000000000 0.83333333333333 6.941 > 1 4 Li 0.11878238949824 0.00000000000000 0.16666666666667 6.941 > 2 5 Li 0.11878238949824 0.00000000000000 0.50000000000000 6.941 > 2 6 Li 0.11878238949824 0.00000000000000 0.83333333333333 6.941 > 2 7 Li 0.61878238949824 0.00000000000000 0.00000000000000 6.941 > 3 8 Li 0.61878238949824 0.00000000000000 0.33333333333333 6.941 > 3 9 Li 0.61878238949824 0.00000000000000 0.66666666666667 6.941 > 3 10 Li 0.38121761050176 0.00000000000000 0.00000000000000 6.941 > 4 11 Li 0.38121761050176 0.00000000000000 0.33333333333333 6.941 > 4 12 Li 0.38121761050176 0.00000000000000 0.66666666666667 6.941 > 4 13 Li 0.38121761050176 0.50000000000000 0.16666666666667 6.941 > 1 14 Li 0.38121761050176 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.38121761050176 0.50000000000000 0.83333333333333 6.941 > 1 16 Li 0.61878238949824 0.50000000000000 0.16666666666667 6.941 > 2 17 Li 0.61878238949824 0.50000000000000 0.50000000000000 6.941 > 2 18 Li 0.61878238949824 0.50000000000000 0.83333333333333 6.941 > 2 19 Li 0.11878238949824 0.50000000000000 0.00000000000000 6.941 > 3 20 Li 0.11878238949824 0.50000000000000 0.33333333333333 6.941 > 3 21 Li 0.11878238949824 0.50000000000000 0.66666666666667 6.941 > 3 22 Li 0.88121761050176 0.50000000000000 0.00000000000000 6.941 > 4 23 Li 0.88121761050176 0.50000000000000 0.33333333333333 6.941 > 4 24 Li 0.88121761050176 0.50000000000000 0.66666666666667 6.941 > 4 *25 Na 0.75000000000000 0.18136311661174 0.08333333333333 22.990 > 5 26 Na 0.75000000000000 0.18136311661174 0.41666666666667 22.990 > 5 27 Na 0.75000000000000 0.18136311661174 0.75000000000000 22.990 > 5 *28 Na 0.50000000000000 0.82179270145623 0.07140205509072 22.990 > 6 29 Na 0.50000000000000 0.82179270145623 0.40473538842405 22.990 > 6 30 Na 0.50000000000000 0.82179270145623 0.73806872175738 22.990 > 6 31 Na 0.50000000000000 0.17820729854377 0.26193127824262 22.990 > 7 32 Na 0.50000000000000 0.17820729854377 0.59526461157595 22.990 > 7 33 Na 0.50000000000000 0.17820729854377 0.92859794490928 22.990 > 7 34 Na 0.25000000000000 0.18136311661174 0.08333333333333 22.990 > 8 35 Na 0.25000000000000 0.18136311661174 0.41666666666667 22.990 > 8 36 Na 0.25000000000000 0.18136311661174 0.75000000000000 22.990 > 8 37 Na 0.75000000000000 0.81863688338826 0.25000000000000 22.990 > 9 38 Na 0.75000000000000 0.81863688338826 0.58333333333333 22.990 > 9 39 Na 0.75000000000000 0.81863688338826 0.91666666666667 22.990 > 9 40 Na 0.25000000000000 0.81863688338826 0.25000000000000 22.990 > 10 41 Na 0.25000000000000 0.81863688338826 0.58333333333333 22.990 > 10 42 Na 0.25000000000000 0.81863688338826 0.91666666666667 22.990 > 10 43 Na 0.50000000000000 0.67820729854377 0.23806872175738 22.990 > 11 44 Na 0.50000000000000 0.67820729854377 0.57140205509072 22.990 > 11 45 Na 0.50000000000000 0.67820729854377 0.90473538842405 22.990 > 11 46 Na 0.50000000000000 0.32179270145623 0.09526461157595 22.990 > 12 47 Na 0.50000000000000 0.32179270145623 0.42859794490928 22.990 > 12 48 Na 0.50000000000000 0.32179270145623 0.76193127824262 22.990 > 12 49 Na 0.25000000000000 0.68136311661174 0.08333333333333 22.990 > 5 50 Na 0.25000000000000 0.68136311661174 0.41666666666667 22.990 > 5 51 Na 0.25000000000000 0.68136311661174 0.75000000000000 22.990 > 5 52 Na 0.00000000000000 0.32179270145623 0.07140205509072 22.990 > 6 53 Na 0.00000000000000 0.32179270145623 0.40473538842405 22.990 > 6 54 Na 0.00000000000000 0.32179270145623 0.73806872175738 22.990 > 6 55 Na 0.00000000000000 0.67820729854377 0.26193127824262 22.990 > 7 56 Na 0.00000000000000 0.67820729854377 0.59526461157595 22.990 > 7 57 Na 0.00000000000000 0.67820729854377 0.92859794490928 22.990 > 7 58 Na 0.75000000000000 0.68136311661174 0.08333333333333 22.990 > 8 59 Na 0.75000000000000 0.68136311661174 0.41666666666667 22.990 > 8 60 Na 0.75000000000000 0.68136311661174 0.75000000000000 22.990 > 8 61 Na 0.25000000000000 0.31863688338826 0.25000000000000 22.990 > 9 62 Na 0.25000000000000 0.31863688338826 0.58333333333333 22.990 > 9 63 Na 0.25000000000000 0.31863688338826 0.91666666666667 22.990 > 9 64 Na 0.75000000000000 0.31863688338826 0.25000000000000 22.990 > 10 65 Na 0.75000000000000 0.31863688338826 0.58333333333333 22.990 > 10 66 Na 0.75000000000000 0.31863688338826 0.91666666666667 22.990 > 10 67 Na 0.00000000000000 0.17820729854377 0.23806872175738 22.990 > 11 68 Na 0.00000000000000 0.17820729854377 0.57140205509072 22.990 > 11 69 Na 0.00000000000000 0.17820729854377 0.90473538842405 22.990 > 11 70 Na 0.00000000000000 0.82179270145623 0.09526461157595 22.990 > 12 71 Na 0.00000000000000 0.82179270145623 0.42859794490928 22.990 > 12 72 Na 0.00000000000000 0.82179270145623 0.76193127824262 22.990 > 12 *73 Al 0.87037485524228 0.00000000000000 0.00000000000000 26.982 > 13 74 Al 0.87037485524228 0.00000000000000 0.33333333333333 26.982 > 13 75 Al 0.87037485524228 0.00000000000000 0.66666666666667 26.982 > 13 76 Al 0.12962514475772 0.00000000000000 0.00000000000000 26.982 > 14 77 Al 0.12962514475772 0.00000000000000 0.33333333333333 26.982 > 14 78 Al 0.12962514475772 0.00000000000000 0.66666666666667 26.982 > 14 79 Al 0.37037485524228 0.00000000000000 0.16666666666667 26.982 > 15 80 Al 0.37037485524228 0.00000000000000 0.50000000000000 26.982 > 15 81 Al 0.37037485524228 0.00000000000000 0.83333333333333 26.982 > 15 82 Al 0.62962514475772 0.00000000000000 0.16666666666667 26.982 > 16 83 Al 0.62962514475772 0.00000000000000 0.50000000000000 26.982 > 16 84 Al 0.62962514475772 0.00000000000000 0.83333333333333 26.982 > 16 85 Al 0.37037485524228 0.50000000000000 0.00000000000000 26.982 > 13 86 Al 0.37037485524228 0.50000000000000 0.33333333333333 26.982 > 13 87 Al 0.37037485524228 0.50000000000000 0.66666666666667 26.982 > 13 88 Al 0.62962514475772 0.50000000000000 0.00000000000000 26.982 > 14 89 Al 0.62962514475772 0.50000000000000 0.33333333333333 26.982 > 14 90 Al 0.62962514475772 0.50000000000000 0.66666666666667 26.982 > 14 91 Al 0.87037485524228 0.50000000000000 0.16666666666667 26.982 > 15 92 Al 0.87037485524228 0.50000000000000 0.50000000000000 26.982 > 15 93 Al 0.87037485524228 0.50000000000000 0.83333333333333 26.982 > 15 94 Al 0.12962514475772 0.50000000000000 0.16666666666667 26.982 > 16 95 Al 0.12962514475772 0.50000000000000 0.50000000000000 26.982 > 16 96 Al 0.12962514475772 0.50000000000000 0.83333333333333 26.982 > 16 *97 P 0.50000000000000 0.39543316429533 0.26162446695738 30.974 > 17 98 P 0.50000000000000 0.39543316429533 0.59495780029071 30.974 > 17 99 P 0.50000000000000 0.39543316429533 0.92829113362404 30.974 > 17 100 P 0.50000000000000 0.89543316429533 0.23837553304262 30.974 > 18 101 P 0.50000000000000 0.89543316429533 0.57170886637596 30.974 > 18 102 P 0.50000000000000 0.89543316429533 0.90504219970929 30.974 > 18 103 P 0.50000000000000 0.60456683570467 0.07170886637596 30.974 > 19 104 P 0.50000000000000 0.60456683570467 0.40504219970929 30.974 > 19 105 P 0.50000000000000 0.60456683570467 0.73837553304262 30.974 > 19 106 P 0.50000000000000 0.10456683570467 0.09495780029071 30.974 > 20 107 P 0.50000000000000 0.10456683570467 0.42829113362404 30.974 > 20 108 P 0.50000000000000 0.10456683570467 0.76162446695738 30.974 > 20 *109 P 0.25000000000000 0.89816810799097 0.08333333333333 30.974 > 21 110 P 0.25000000000000 0.89816810799097 0.41666666666667 30.974 > 21 111 P 0.25000000000000 0.89816810799097 0.75000000000000 30.974 > 21 112 P 0.25000000000000 0.10183189200903 0.25000000000000 30.974 > 22 113 P 0.25000000000000 0.10183189200903 0.58333333333333 30.974 > 22 114 P 0.25000000000000 0.10183189200903 0.91666666666667 30.974 > 22 115 P 0.75000000000000 0.10183189200903 0.25000000000000 30.974 > 23 116 P 0.75000000000000 0.10183189200903 0.58333333333333 30.974 > 23 117 P 0.75000000000000 0.10183189200903 0.91666666666667 30.974 > 23 118 P 0.75000000000000 0.89816810799097 0.08333333333333 30.974 > 24 119 P 0.75000000000000 0.89816810799097 0.41666666666667 30.974 > 24 120 P 0.75000000000000 0.89816810799097 0.75000000000000 30.974 > 24 121 P 0.00000000000000 0.89543316429533 0.26162446695738 30.974 > 17 122 P 0.00000000000000 0.89543316429533 0.59495780029071 30.974 > 17 123 P 0.00000000000000 0.89543316429533 0.92829113362404 30.974 > 17 124 P 0.00000000000000 0.39543316429533 0.23837553304262 30.974 > 18 125 P 0.00000000000000 0.39543316429533 0.57170886637596 30.974 > 18 126 P 0.00000000000000 0.39543316429533 0.90504219970929 30.974 > 18 127 P 0.00000000000000 0.10456683570467 0.07170886637596 30.974 > 19 128 P 0.00000000000000 0.10456683570467 0.40504219970929 30.974 > 19 129 P 0.00000000000000 0.10456683570467 0.73837553304262 30.974 > 19 130 P 0.00000000000000 0.60456683570467 0.09495780029071 30.974 > 20 131 P 0.00000000000000 0.60456683570467 0.42829113362404 30.974 > 20 132 P 0.00000000000000 0.60456683570467 0.76162446695738 30.974 > 20 133 P 0.75000000000000 0.39816810799097 0.08333333333333 30.974 > 21 134 P 0.75000000000000 0.39816810799097 0.41666666666667 30.974 > 21 135 P 0.75000000000000 0.39816810799097 0.75000000000000 30.974 > 21 136 P 0.75000000000000 0.60183189200903 0.25000000000000 30.974 > 22 137 P 0.75000000000000 0.60183189200903 0.58333333333333 30.974 > 22 138 P 0.75000000000000 0.60183189200903 0.91666666666667 30.974 > 22 139 P 0.25000000000000 0.60183189200903 0.25000000000000 30.974 > 23 140 P 0.25000000000000 0.60183189200903 0.58333333333333 30.974 > 23 141 P 0.25000000000000 0.60183189200903 0.91666666666667 30.974 > 23 142 P 0.25000000000000 0.39816810799097 0.08333333333333 30.974 > 24 143 P 0.25000000000000 0.39816810799097 0.41666666666667 30.974 > 24 144 P 0.25000000000000 0.39816810799097 0.75000000000000 30.974 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7577011 0.0000000 0.0000000 0.0000000 6.1303627 0.0000000 0.0000000 0.0000000 7.3067024 -------------------------- Born effective charges -------------------------- 1 Li 0.7115164 0.0000000 0.0000000 0.0000000 0.1664380 -0.0112463 0.0000000 -0.1494801 0.9912744 2 Li 0.7115164 0.0000000 0.0000000 0.0000000 0.1664380 -0.0112463 0.0000000 -0.1494801 0.9912744 3 Li 0.7115164 0.0000000 0.0000000 0.0000000 0.1664380 0.0112463 0.0000000 0.1494801 0.9912744 4 Li 0.7115164 0.0000000 0.0000000 0.0000000 0.1664380 0.0112463 0.0000000 0.1494801 0.9912744 5 Na 1.1639273 0.0000000 -0.0185977 0.0000000 1.4401847 0.0000000 -0.2044201 0.0000000 1.1366075 6 Na 1.1124802 0.0000000 0.0000000 0.0000000 1.3984250 0.0065228 0.0000000 0.1153632 1.0990549 7 Na 1.1124802 0.0000000 0.0000000 0.0000000 1.3984250 0.0065228 0.0000000 0.1153632 1.0990549 8 Na 1.1639273 0.0000000 0.0185977 0.0000000 1.4401847 0.0000000 0.2044201 0.0000000 1.1366075 9 Na 1.1639273 0.0000000 0.0185977 0.0000000 1.4401847 0.0000000 0.2044201 0.0000000 1.1366075 10 Na 1.1639273 0.0000000 -0.0185977 0.0000000 1.4401847 0.0000000 -0.2044201 0.0000000 1.1366075 11 Na 1.1124802 0.0000000 0.0000000 0.0000000 1.3984250 -0.0065228 0.0000000 -0.1153632 1.0990549 12 Na 1.1124802 0.0000000 0.0000000 0.0000000 1.3984250 -0.0065228 0.0000000 -0.1153632 1.0990549 13 Al 2.7442345 0.0000000 0.0000000 0.0000000 0.8971270 -0.1005961 0.0000000 -0.6319935 1.9363769 14 Al 2.7442345 0.0000000 0.0000000 0.0000000 0.8971270 -0.1005961 0.0000000 -0.6319935 1.9363769 15 Al 2.7442345 0.0000000 0.0000000 0.0000000 0.8971270 0.1005961 0.0000000 0.6319935 1.9363769 16 Al 2.7442345 0.0000000 0.0000000 0.0000000 0.8971270 0.1005961 0.0000000 0.6319935 1.9363769 17 P -2.9910469 0.0000000 0.0000000 0.0000000 -1.9624191 -0.3886960 0.0000000 -0.1257637 -2.3557769 18 P -2.9910469 0.0000000 0.0000000 0.0000000 -1.9624191 0.3886960 0.0000000 0.1257637 -2.3557769 19 P -2.9910469 0.0000000 0.0000000 0.0000000 -1.9624191 -0.3886960 0.0000000 -0.1257637 -2.3557769 20 P -2.9910469 0.0000000 0.0000000 0.0000000 -1.9624191 0.3886960 0.0000000 0.1257637 -2.3557769 21 P -2.7411117 0.0000000 -0.5050301 0.0000000 -1.9397556 0.0000000 -0.4409969 0.0000000 -2.8075368 22 P -2.7411117 0.0000000 0.5050301 0.0000000 -1.9397556 0.0000000 0.4409969 0.0000000 -2.8075368 23 P -2.7411117 0.0000000 -0.5050301 0.0000000 -1.9397556 0.0000000 -0.4409969 0.0000000 -2.8075368 24 P -2.7411117 0.0000000 0.5050301 0.0000000 -1.9397556 0.0000000 0.4409969 0.0000000 -2.8075368 ---------------------------------------------------------------------------- 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: 17892/17892 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2128 Number of blocks in projector: 2128 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: 480 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2128, 2098), data: False |-- (304, 298), data: True |-- (304, 298), data: True |-- (304, 298), data: True |-- (352, 352), data: True |-- (384, 380), data: True |-- (480, 472), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 0.766 Solver_block: 200 / 400 - Time: 0.713 Solver_block: 300 / 400 - Time: 0.723 Solver_block: 400 / 400 - Time: 0.726 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.008 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 17892/17892 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2128 Number of blocks in projector: 2128 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: 480 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2128, 2098), data: False |-- (304, 298), data: True |-- (304, 298), data: True |-- (304, 298), data: True |-- (352, 352), data: True |-- (384, 380), data: True |-- (480, 472), 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 2026-01-07 23:28:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:28:44]------------------------- 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): [1 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.751211990000000 -6.774141530000000 0.000000000000000 b 5.751211990000000 6.774141530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.750088400000000 Atomic positions (fractional): 1 Li 0.88121761050176 0.88121761050176 0.50000000000000 6.941 2 Li 0.11878238949824 0.11878238949824 0.50000000000000 6.941 3 Li 0.61878238949824 0.61878238949824 0.00000000000000 6.941 4 Li 0.38121761050176 0.38121761050176 0.00000000000000 6.941 5 Na 0.56863688338826 0.93136311661174 0.25000000000000 22.990 6 Na 0.67820729854377 0.32179270145623 0.21420616527215 22.990 7 Na 0.32179270145623 0.67820729854377 0.78579383472785 22.990 8 Na 0.06863688338826 0.43136311661174 0.25000000000000 22.990 9 Na 0.93136311661174 0.56863688338826 0.75000000000000 22.990 10 Na 0.43136311661174 0.06863688338826 0.75000000000000 22.990 11 Na 0.82179270145623 0.17820729854377 0.71420616527215 22.990 12 Na 0.17820729854377 0.82179270145623 0.28579383472785 22.990 13 Al 0.87037485524228 0.87037485524228 0.00000000000000 26.982 14 Al 0.12962514475772 0.12962514475772 0.00000000000000 26.982 15 Al 0.37037485524228 0.37037485524228 0.50000000000000 26.982 16 Al 0.62962514475772 0.62962514475772 0.50000000000000 26.982 17 P 0.10456683570467 0.89543316429533 0.78487340087213 30.974 18 P 0.60456683570467 0.39543316429533 0.71512659912787 30.974 19 P 0.89543316429533 0.10456683570467 0.21512659912787 30.974 20 P 0.39543316429533 0.60456683570467 0.28487340087213 30.974 21 P 0.35183189200903 0.14816810799097 0.25000000000000 30.974 22 P 0.14816810799097 0.35183189200903 0.75000000000000 30.974 23 P 0.64816810799097 0.85183189200903 0.75000000000000 30.974 24 P 0.85183189200903 0.64816810799097 0.25000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.502423980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.548283059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.250265200000001 Atomic positions (fractional): 1 Li 0.88121761050176 0.00000000000000 0.16666666666667 6.941 > 1 2 Li 0.88121761050176 0.00000000000000 0.50000000000000 6.941 > 1 3 Li 0.88121761050176 0.00000000000000 0.83333333333333 6.941 > 1 4 Li 0.11878238949824 0.00000000000000 0.16666666666667 6.941 > 4 5 Li 0.11878238949824 0.00000000000000 0.50000000000000 6.941 > 4 6 Li 0.11878238949824 0.00000000000000 0.83333333333333 6.941 > 4 7 Li 0.61878238949824 0.00000000000000 0.00000000000000 6.941 > 7 8 Li 0.61878238949824 0.00000000000000 0.33333333333333 6.941 > 7 9 Li 0.61878238949824 0.00000000000000 0.66666666666667 6.941 > 7 10 Li 0.38121761050176 0.00000000000000 0.00000000000000 6.941 > 10 11 Li 0.38121761050176 0.00000000000000 0.33333333333333 6.941 > 10 12 Li 0.38121761050176 0.00000000000000 0.66666666666667 6.941 > 10 13 Li 0.38121761050176 0.50000000000000 0.16666666666667 6.941 > 1 14 Li 0.38121761050176 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.38121761050176 0.50000000000000 0.83333333333333 6.941 > 1 16 Li 0.61878238949824 0.50000000000000 0.16666666666667 6.941 > 4 17 Li 0.61878238949824 0.50000000000000 0.50000000000000 6.941 > 4 18 Li 0.61878238949824 0.50000000000000 0.83333333333333 6.941 > 4 19 Li 0.11878238949824 0.50000000000000 0.00000000000000 6.941 > 7 20 Li 0.11878238949824 0.50000000000000 0.33333333333333 6.941 > 7 21 Li 0.11878238949824 0.50000000000000 0.66666666666667 6.941 > 7 22 Li 0.88121761050176 0.50000000000000 0.00000000000000 6.941 > 10 23 Li 0.88121761050176 0.50000000000000 0.33333333333333 6.941 > 10 24 Li 0.88121761050176 0.50000000000000 0.66666666666667 6.941 > 10 25 Na 0.75000000000000 0.18136311661174 0.08333333333333 22.990 > 25 26 Na 0.75000000000000 0.18136311661174 0.41666666666667 22.990 > 25 27 Na 0.75000000000000 0.18136311661174 0.75000000000000 22.990 > 25 28 Na 0.50000000000000 0.82179270145623 0.07140205509072 22.990 > 28 29 Na 0.50000000000000 0.82179270145623 0.40473538842405 22.990 > 28 30 Na 0.50000000000000 0.82179270145623 0.73806872175738 22.990 > 28 31 Na 0.50000000000000 0.17820729854377 0.26193127824262 22.990 > 31 32 Na 0.50000000000000 0.17820729854377 0.59526461157595 22.990 > 31 33 Na 0.50000000000000 0.17820729854377 0.92859794490928 22.990 > 31 34 Na 0.25000000000000 0.18136311661174 0.08333333333333 22.990 > 34 35 Na 0.25000000000000 0.18136311661174 0.41666666666667 22.990 > 34 36 Na 0.25000000000000 0.18136311661174 0.75000000000000 22.990 > 34 37 Na 0.75000000000000 0.81863688338826 0.25000000000000 22.990 > 37 38 Na 0.75000000000000 0.81863688338826 0.58333333333333 22.990 > 37 39 Na 0.75000000000000 0.81863688338826 0.91666666666667 22.990 > 37 40 Na 0.25000000000000 0.81863688338826 0.25000000000000 22.990 > 40 41 Na 0.25000000000000 0.81863688338826 0.58333333333333 22.990 > 40 42 Na 0.25000000000000 0.81863688338826 0.91666666666667 22.990 > 40 43 Na 0.50000000000000 0.67820729854377 0.23806872175738 22.990 > 43 44 Na 0.50000000000000 0.67820729854377 0.57140205509072 22.990 > 43 45 Na 0.50000000000000 0.67820729854377 0.90473538842405 22.990 > 43 46 Na 0.50000000000000 0.32179270145623 0.09526461157595 22.990 > 46 47 Na 0.50000000000000 0.32179270145623 0.42859794490928 22.990 > 46 48 Na 0.50000000000000 0.32179270145623 0.76193127824262 22.990 > 46 49 Na 0.25000000000000 0.68136311661174 0.08333333333333 22.990 > 25 50 Na 0.25000000000000 0.68136311661174 0.41666666666667 22.990 > 25 51 Na 0.25000000000000 0.68136311661174 0.75000000000000 22.990 > 25 52 Na 0.00000000000000 0.32179270145623 0.07140205509072 22.990 > 28 53 Na 0.00000000000000 0.32179270145623 0.40473538842405 22.990 > 28 54 Na 0.00000000000000 0.32179270145623 0.73806872175738 22.990 > 28 55 Na 0.00000000000000 0.67820729854377 0.26193127824262 22.990 > 31 56 Na 0.00000000000000 0.67820729854377 0.59526461157595 22.990 > 31 57 Na 0.00000000000000 0.67820729854377 0.92859794490928 22.990 > 31 58 Na 0.75000000000000 0.68136311661174 0.08333333333333 22.990 > 34 59 Na 0.75000000000000 0.68136311661174 0.41666666666667 22.990 > 34 60 Na 0.75000000000000 0.68136311661174 0.75000000000000 22.990 > 34 61 Na 0.25000000000000 0.31863688338826 0.25000000000000 22.990 > 37 62 Na 0.25000000000000 0.31863688338826 0.58333333333333 22.990 > 37 63 Na 0.25000000000000 0.31863688338826 0.91666666666667 22.990 > 37 64 Na 0.75000000000000 0.31863688338826 0.25000000000000 22.990 > 40 65 Na 0.75000000000000 0.31863688338826 0.58333333333333 22.990 > 40 66 Na 0.75000000000000 0.31863688338826 0.91666666666667 22.990 > 40 67 Na 0.00000000000000 0.17820729854377 0.23806872175738 22.990 > 43 68 Na 0.00000000000000 0.17820729854377 0.57140205509072 22.990 > 43 69 Na 0.00000000000000 0.17820729854377 0.90473538842405 22.990 > 43 70 Na 0.00000000000000 0.82179270145623 0.09526461157595 22.990 > 46 71 Na 0.00000000000000 0.82179270145623 0.42859794490928 22.990 > 46 72 Na 0.00000000000000 0.82179270145623 0.76193127824262 22.990 > 46 73 Al 0.87037485524228 0.00000000000000 0.00000000000000 26.982 > 73 74 Al 0.87037485524228 0.00000000000000 0.33333333333333 26.982 > 73 75 Al 0.87037485524228 0.00000000000000 0.66666666666667 26.982 > 73 76 Al 0.12962514475772 0.00000000000000 0.00000000000000 26.982 > 76 77 Al 0.12962514475772 0.00000000000000 0.33333333333333 26.982 > 76 78 Al 0.12962514475772 0.00000000000000 0.66666666666667 26.982 > 76 79 Al 0.37037485524228 0.00000000000000 0.16666666666667 26.982 > 79 80 Al 0.37037485524228 0.00000000000000 0.50000000000000 26.982 > 79 81 Al 0.37037485524228 0.00000000000000 0.83333333333333 26.982 > 79 82 Al 0.62962514475772 0.00000000000000 0.16666666666667 26.982 > 82 83 Al 0.62962514475772 0.00000000000000 0.50000000000000 26.982 > 82 84 Al 0.62962514475772 0.00000000000000 0.83333333333333 26.982 > 82 85 Al 0.37037485524228 0.50000000000000 0.00000000000000 26.982 > 73 86 Al 0.37037485524228 0.50000000000000 0.33333333333333 26.982 > 73 87 Al 0.37037485524228 0.50000000000000 0.66666666666667 26.982 > 73 88 Al 0.62962514475772 0.50000000000000 0.00000000000000 26.982 > 76 89 Al 0.62962514475772 0.50000000000000 0.33333333333333 26.982 > 76 90 Al 0.62962514475772 0.50000000000000 0.66666666666667 26.982 > 76 91 Al 0.87037485524228 0.50000000000000 0.16666666666667 26.982 > 79 92 Al 0.87037485524228 0.50000000000000 0.50000000000000 26.982 > 79 93 Al 0.87037485524228 0.50000000000000 0.83333333333333 26.982 > 79 94 Al 0.12962514475772 0.50000000000000 0.16666666666667 26.982 > 82 95 Al 0.12962514475772 0.50000000000000 0.50000000000000 26.982 > 82 96 Al 0.12962514475772 0.50000000000000 0.83333333333333 26.982 > 82 97 P 0.50000000000000 0.39543316429533 0.26162446695738 30.974 > 97 98 P 0.50000000000000 0.39543316429533 0.59495780029071 30.974 > 97 99 P 0.50000000000000 0.39543316429533 0.92829113362404 30.974 > 97 100 P 0.50000000000000 0.89543316429533 0.23837553304262 30.974 > 100 101 P 0.50000000000000 0.89543316429533 0.57170886637596 30.974 > 100 102 P 0.50000000000000 0.89543316429533 0.90504219970929 30.974 > 100 103 P 0.50000000000000 0.60456683570467 0.07170886637596 30.974 > 103 104 P 0.50000000000000 0.60456683570467 0.40504219970929 30.974 > 103 105 P 0.50000000000000 0.60456683570467 0.73837553304262 30.974 > 103 106 P 0.50000000000000 0.10456683570467 0.09495780029071 30.974 > 106 107 P 0.50000000000000 0.10456683570467 0.42829113362404 30.974 > 106 108 P 0.50000000000000 0.10456683570467 0.76162446695738 30.974 > 106 109 P 0.25000000000000 0.89816810799097 0.08333333333333 30.974 > 109 110 P 0.25000000000000 0.89816810799097 0.41666666666667 30.974 > 109 111 P 0.25000000000000 0.89816810799097 0.75000000000000 30.974 > 109 112 P 0.25000000000000 0.10183189200903 0.25000000000000 30.974 > 112 113 P 0.25000000000000 0.10183189200903 0.58333333333333 30.974 > 112 114 P 0.25000000000000 0.10183189200903 0.91666666666667 30.974 > 112 115 P 0.75000000000000 0.10183189200903 0.25000000000000 30.974 > 115 116 P 0.75000000000000 0.10183189200903 0.58333333333333 30.974 > 115 117 P 0.75000000000000 0.10183189200903 0.91666666666667 30.974 > 115 118 P 0.75000000000000 0.89816810799097 0.08333333333333 30.974 > 118 119 P 0.75000000000000 0.89816810799097 0.41666666666667 30.974 > 118 120 P 0.75000000000000 0.89816810799097 0.75000000000000 30.974 > 118 121 P 0.00000000000000 0.89543316429533 0.26162446695738 30.974 > 97 122 P 0.00000000000000 0.89543316429533 0.59495780029071 30.974 > 97 123 P 0.00000000000000 0.89543316429533 0.92829113362404 30.974 > 97 124 P 0.00000000000000 0.39543316429533 0.23837553304262 30.974 > 100 125 P 0.00000000000000 0.39543316429533 0.57170886637596 30.974 > 100 126 P 0.00000000000000 0.39543316429533 0.90504219970929 30.974 > 100 127 P 0.00000000000000 0.10456683570467 0.07170886637596 30.974 > 103 128 P 0.00000000000000 0.10456683570467 0.40504219970929 30.974 > 103 129 P 0.00000000000000 0.10456683570467 0.73837553304262 30.974 > 103 130 P 0.00000000000000 0.60456683570467 0.09495780029071 30.974 > 106 131 P 0.00000000000000 0.60456683570467 0.42829113362404 30.974 > 106 132 P 0.00000000000000 0.60456683570467 0.76162446695738 30.974 > 106 133 P 0.75000000000000 0.39816810799097 0.08333333333333 30.974 > 109 134 P 0.75000000000000 0.39816810799097 0.41666666666667 30.974 > 109 135 P 0.75000000000000 0.39816810799097 0.75000000000000 30.974 > 109 136 P 0.75000000000000 0.60183189200903 0.25000000000000 30.974 > 112 137 P 0.75000000000000 0.60183189200903 0.58333333333333 30.974 > 112 138 P 0.75000000000000 0.60183189200903 0.91666666666667 30.974 > 112 139 P 0.25000000000000 0.60183189200903 0.25000000000000 30.974 > 115 140 P 0.25000000000000 0.60183189200903 0.58333333333333 30.974 > 115 141 P 0.25000000000000 0.60183189200903 0.91666666666667 30.974 > 115 142 P 0.25000000000000 0.39816810799097 0.08333333333333 30.974 > 118 143 P 0.25000000000000 0.39816810799097 0.41666666666667 30.974 > 118 144 P 0.25000000000000 0.39816810799097 0.75000000000000 30.974 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7577011 0.0000000 0.0000000 0.0000000 6.1303627 0.0000000 0.0000000 0.0000000 7.3067024 -------------------------- Born effective charges -------------------------- 1 Li 0.7115164 0.0000000 0.0000000 0.0000000 0.1664380 -0.0112463 0.0000000 -0.1494801 0.9912744 2 Li 0.7115164 0.0000000 0.0000000 0.0000000 0.1664380 -0.0112463 0.0000000 -0.1494801 0.9912744 3 Li 0.7115164 0.0000000 0.0000000 0.0000000 0.1664380 0.0112463 0.0000000 0.1494801 0.9912744 4 Li 0.7115164 0.0000000 0.0000000 0.0000000 0.1664380 0.0112463 0.0000000 0.1494801 0.9912744 5 Na 1.1639273 0.0000000 -0.0185977 0.0000000 1.4401847 0.0000000 -0.2044201 0.0000000 1.1366075 6 Na 1.1124802 0.0000000 0.0000000 0.0000000 1.3984250 0.0065228 0.0000000 0.1153632 1.0990549 7 Na 1.1124802 0.0000000 0.0000000 0.0000000 1.3984250 0.0065228 0.0000000 0.1153632 1.0990549 8 Na 1.1639273 0.0000000 0.0185977 0.0000000 1.4401847 0.0000000 0.2044201 0.0000000 1.1366075 9 Na 1.1639273 0.0000000 0.0185977 0.0000000 1.4401847 0.0000000 0.2044201 0.0000000 1.1366075 10 Na 1.1639273 0.0000000 -0.0185977 0.0000000 1.4401847 0.0000000 -0.2044201 0.0000000 1.1366075 11 Na 1.1124802 0.0000000 0.0000000 0.0000000 1.3984250 -0.0065228 0.0000000 -0.1153632 1.0990549 12 Na 1.1124802 0.0000000 0.0000000 0.0000000 1.3984250 -0.0065228 0.0000000 -0.1153632 1.0990549 13 Al 2.7442345 0.0000000 0.0000000 0.0000000 0.8971270 -0.1005961 0.0000000 -0.6319935 1.9363769 14 Al 2.7442345 0.0000000 0.0000000 0.0000000 0.8971270 -0.1005961 0.0000000 -0.6319935 1.9363769 15 Al 2.7442345 0.0000000 0.0000000 0.0000000 0.8971270 0.1005961 0.0000000 0.6319935 1.9363769 16 Al 2.7442345 0.0000000 0.0000000 0.0000000 0.8971270 0.1005961 0.0000000 0.6319935 1.9363769 17 P -2.9910469 0.0000000 0.0000000 0.0000000 -1.9624191 -0.3886960 0.0000000 -0.1257637 -2.3557769 18 P -2.9910469 0.0000000 0.0000000 0.0000000 -1.9624191 0.3886960 0.0000000 0.1257637 -2.3557769 19 P -2.9910469 0.0000000 0.0000000 0.0000000 -1.9624191 -0.3886960 0.0000000 -0.1257637 -2.3557769 20 P -2.9910469 0.0000000 0.0000000 0.0000000 -1.9624191 0.3886960 0.0000000 0.1257637 -2.3557769 21 P -2.7411117 0.0000000 -0.5050301 0.0000000 -1.9397556 0.0000000 -0.4409969 0.0000000 -2.8075368 22 P -2.7411117 0.0000000 0.5050301 0.0000000 -1.9397556 0.0000000 0.4409969 0.0000000 -2.8075368 23 P -2.7411117 0.0000000 -0.5050301 0.0000000 -1.9397556 0.0000000 -0.4409969 0.0000000 -2.8075368 24 P -2.7411117 0.0000000 0.5050301 0.0000000 -1.9397556 0.0000000 0.4409969 0.0000000 -2.8075368 ---------------------------------------------------------------------------- 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[ 28, 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[ 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] Computing fc3[ 109, 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 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 2026-01-07 23:29:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:29:17]------------------------- 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): [1 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.751211990000000 -6.774141530000000 0.000000000000000 b 5.751211990000000 6.774141530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.750088400000000 Atomic positions (fractional): 1 Li 0.88121761050176 0.88121761050176 0.50000000000000 6.941 2 Li 0.11878238949824 0.11878238949824 0.50000000000000 6.941 3 Li 0.61878238949824 0.61878238949824 0.00000000000000 6.941 4 Li 0.38121761050176 0.38121761050176 0.00000000000000 6.941 5 Na 0.56863688338826 0.93136311661174 0.25000000000000 22.990 6 Na 0.67820729854377 0.32179270145623 0.21420616527215 22.990 7 Na 0.32179270145623 0.67820729854377 0.78579383472785 22.990 8 Na 0.06863688338826 0.43136311661174 0.25000000000000 22.990 9 Na 0.93136311661174 0.56863688338826 0.75000000000000 22.990 10 Na 0.43136311661174 0.06863688338826 0.75000000000000 22.990 11 Na 0.82179270145623 0.17820729854377 0.71420616527215 22.990 12 Na 0.17820729854377 0.82179270145623 0.28579383472785 22.990 13 Al 0.87037485524228 0.87037485524228 0.00000000000000 26.982 14 Al 0.12962514475772 0.12962514475772 0.00000000000000 26.982 15 Al 0.37037485524228 0.37037485524228 0.50000000000000 26.982 16 Al 0.62962514475772 0.62962514475772 0.50000000000000 26.982 17 P 0.10456683570467 0.89543316429533 0.78487340087213 30.974 18 P 0.60456683570467 0.39543316429533 0.71512659912787 30.974 19 P 0.89543316429533 0.10456683570467 0.21512659912787 30.974 20 P 0.39543316429533 0.60456683570467 0.28487340087213 30.974 21 P 0.35183189200903 0.14816810799097 0.25000000000000 30.974 22 P 0.14816810799097 0.35183189200903 0.75000000000000 30.974 23 P 0.64816810799097 0.85183189200903 0.75000000000000 30.974 24 P 0.85183189200903 0.64816810799097 0.25000000000000 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.502423980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.548283059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.250265200000001 Atomic positions (fractional): 1 Li 0.88121761050176 0.00000000000000 0.16666666666667 6.941 > 1 2 Li 0.88121761050176 0.00000000000000 0.50000000000000 6.941 > 1 3 Li 0.88121761050176 0.00000000000000 0.83333333333333 6.941 > 1 4 Li 0.11878238949824 0.00000000000000 0.16666666666667 6.941 > 4 5 Li 0.11878238949824 0.00000000000000 0.50000000000000 6.941 > 4 6 Li 0.11878238949824 0.00000000000000 0.83333333333333 6.941 > 4 7 Li 0.61878238949824 0.00000000000000 0.00000000000000 6.941 > 7 8 Li 0.61878238949824 0.00000000000000 0.33333333333333 6.941 > 7 9 Li 0.61878238949824 0.00000000000000 0.66666666666667 6.941 > 7 10 Li 0.38121761050176 0.00000000000000 0.00000000000000 6.941 > 10 11 Li 0.38121761050176 0.00000000000000 0.33333333333333 6.941 > 10 12 Li 0.38121761050176 0.00000000000000 0.66666666666667 6.941 > 10 13 Li 0.38121761050176 0.50000000000000 0.16666666666667 6.941 > 1 14 Li 0.38121761050176 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.38121761050176 0.50000000000000 0.83333333333333 6.941 > 1 16 Li 0.61878238949824 0.50000000000000 0.16666666666667 6.941 > 4 17 Li 0.61878238949824 0.50000000000000 0.50000000000000 6.941 > 4 18 Li 0.61878238949824 0.50000000000000 0.83333333333333 6.941 > 4 19 Li 0.11878238949824 0.50000000000000 0.00000000000000 6.941 > 7 20 Li 0.11878238949824 0.50000000000000 0.33333333333333 6.941 > 7 21 Li 0.11878238949824 0.50000000000000 0.66666666666667 6.941 > 7 22 Li 0.88121761050176 0.50000000000000 0.00000000000000 6.941 > 10 23 Li 0.88121761050176 0.50000000000000 0.33333333333333 6.941 > 10 24 Li 0.88121761050176 0.50000000000000 0.66666666666667 6.941 > 10 25 Na 0.75000000000000 0.18136311661174 0.08333333333333 22.990 > 25 26 Na 0.75000000000000 0.18136311661174 0.41666666666667 22.990 > 25 27 Na 0.75000000000000 0.18136311661174 0.75000000000000 22.990 > 25 28 Na 0.50000000000000 0.82179270145623 0.07140205509072 22.990 > 28 29 Na 0.50000000000000 0.82179270145623 0.40473538842405 22.990 > 28 30 Na 0.50000000000000 0.82179270145623 0.73806872175738 22.990 > 28 31 Na 0.50000000000000 0.17820729854377 0.26193127824262 22.990 > 31 32 Na 0.50000000000000 0.17820729854377 0.59526461157595 22.990 > 31 33 Na 0.50000000000000 0.17820729854377 0.92859794490928 22.990 > 31 34 Na 0.25000000000000 0.18136311661174 0.08333333333333 22.990 > 34 35 Na 0.25000000000000 0.18136311661174 0.41666666666667 22.990 > 34 36 Na 0.25000000000000 0.18136311661174 0.75000000000000 22.990 > 34 37 Na 0.75000000000000 0.81863688338826 0.25000000000000 22.990 > 37 38 Na 0.75000000000000 0.81863688338826 0.58333333333333 22.990 > 37 39 Na 0.75000000000000 0.81863688338826 0.91666666666667 22.990 > 37 40 Na 0.25000000000000 0.81863688338826 0.25000000000000 22.990 > 40 41 Na 0.25000000000000 0.81863688338826 0.58333333333333 22.990 > 40 42 Na 0.25000000000000 0.81863688338826 0.91666666666667 22.990 > 40 43 Na 0.50000000000000 0.67820729854377 0.23806872175738 22.990 > 43 44 Na 0.50000000000000 0.67820729854377 0.57140205509072 22.990 > 43 45 Na 0.50000000000000 0.67820729854377 0.90473538842405 22.990 > 43 46 Na 0.50000000000000 0.32179270145623 0.09526461157595 22.990 > 46 47 Na 0.50000000000000 0.32179270145623 0.42859794490928 22.990 > 46 48 Na 0.50000000000000 0.32179270145623 0.76193127824262 22.990 > 46 49 Na 0.25000000000000 0.68136311661174 0.08333333333333 22.990 > 25 50 Na 0.25000000000000 0.68136311661174 0.41666666666667 22.990 > 25 51 Na 0.25000000000000 0.68136311661174 0.75000000000000 22.990 > 25 52 Na 0.00000000000000 0.32179270145623 0.07140205509072 22.990 > 28 53 Na 0.00000000000000 0.32179270145623 0.40473538842405 22.990 > 28 54 Na 0.00000000000000 0.32179270145623 0.73806872175738 22.990 > 28 55 Na 0.00000000000000 0.67820729854377 0.26193127824262 22.990 > 31 56 Na 0.00000000000000 0.67820729854377 0.59526461157595 22.990 > 31 57 Na 0.00000000000000 0.67820729854377 0.92859794490928 22.990 > 31 58 Na 0.75000000000000 0.68136311661174 0.08333333333333 22.990 > 34 59 Na 0.75000000000000 0.68136311661174 0.41666666666667 22.990 > 34 60 Na 0.75000000000000 0.68136311661174 0.75000000000000 22.990 > 34 61 Na 0.25000000000000 0.31863688338826 0.25000000000000 22.990 > 37 62 Na 0.25000000000000 0.31863688338826 0.58333333333333 22.990 > 37 63 Na 0.25000000000000 0.31863688338826 0.91666666666667 22.990 > 37 64 Na 0.75000000000000 0.31863688338826 0.25000000000000 22.990 > 40 65 Na 0.75000000000000 0.31863688338826 0.58333333333333 22.990 > 40 66 Na 0.75000000000000 0.31863688338826 0.91666666666667 22.990 > 40 67 Na 0.00000000000000 0.17820729854377 0.23806872175738 22.990 > 43 68 Na 0.00000000000000 0.17820729854377 0.57140205509072 22.990 > 43 69 Na 0.00000000000000 0.17820729854377 0.90473538842405 22.990 > 43 70 Na 0.00000000000000 0.82179270145623 0.09526461157595 22.990 > 46 71 Na 0.00000000000000 0.82179270145623 0.42859794490928 22.990 > 46 72 Na 0.00000000000000 0.82179270145623 0.76193127824262 22.990 > 46 73 Al 0.87037485524228 0.00000000000000 0.00000000000000 26.982 > 73 74 Al 0.87037485524228 0.00000000000000 0.33333333333333 26.982 > 73 75 Al 0.87037485524228 0.00000000000000 0.66666666666667 26.982 > 73 76 Al 0.12962514475772 0.00000000000000 0.00000000000000 26.982 > 76 77 Al 0.12962514475772 0.00000000000000 0.33333333333333 26.982 > 76 78 Al 0.12962514475772 0.00000000000000 0.66666666666667 26.982 > 76 79 Al 0.37037485524228 0.00000000000000 0.16666666666667 26.982 > 79 80 Al 0.37037485524228 0.00000000000000 0.50000000000000 26.982 > 79 81 Al 0.37037485524228 0.00000000000000 0.83333333333333 26.982 > 79 82 Al 0.62962514475772 0.00000000000000 0.16666666666667 26.982 > 82 83 Al 0.62962514475772 0.00000000000000 0.50000000000000 26.982 > 82 84 Al 0.62962514475772 0.00000000000000 0.83333333333333 26.982 > 82 85 Al 0.37037485524228 0.50000000000000 0.00000000000000 26.982 > 73 86 Al 0.37037485524228 0.50000000000000 0.33333333333333 26.982 > 73 87 Al 0.37037485524228 0.50000000000000 0.66666666666667 26.982 > 73 88 Al 0.62962514475772 0.50000000000000 0.00000000000000 26.982 > 76 89 Al 0.62962514475772 0.50000000000000 0.33333333333333 26.982 > 76 90 Al 0.62962514475772 0.50000000000000 0.66666666666667 26.982 > 76 91 Al 0.87037485524228 0.50000000000000 0.16666666666667 26.982 > 79 92 Al 0.87037485524228 0.50000000000000 0.50000000000000 26.982 > 79 93 Al 0.87037485524228 0.50000000000000 0.83333333333333 26.982 > 79 94 Al 0.12962514475772 0.50000000000000 0.16666666666667 26.982 > 82 95 Al 0.12962514475772 0.50000000000000 0.50000000000000 26.982 > 82 96 Al 0.12962514475772 0.50000000000000 0.83333333333333 26.982 > 82 97 P 0.50000000000000 0.39543316429533 0.26162446695738 30.974 > 97 98 P 0.50000000000000 0.39543316429533 0.59495780029071 30.974 > 97 99 P 0.50000000000000 0.39543316429533 0.92829113362404 30.974 > 97 100 P 0.50000000000000 0.89543316429533 0.23837553304262 30.974 > 100 101 P 0.50000000000000 0.89543316429533 0.57170886637596 30.974 > 100 102 P 0.50000000000000 0.89543316429533 0.90504219970929 30.974 > 100 103 P 0.50000000000000 0.60456683570467 0.07170886637596 30.974 > 103 104 P 0.50000000000000 0.60456683570467 0.40504219970929 30.974 > 103 105 P 0.50000000000000 0.60456683570467 0.73837553304262 30.974 > 103 106 P 0.50000000000000 0.10456683570467 0.09495780029071 30.974 > 106 107 P 0.50000000000000 0.10456683570467 0.42829113362404 30.974 > 106 108 P 0.50000000000000 0.10456683570467 0.76162446695738 30.974 > 106 109 P 0.25000000000000 0.89816810799097 0.08333333333333 30.974 > 109 110 P 0.25000000000000 0.89816810799097 0.41666666666667 30.974 > 109 111 P 0.25000000000000 0.89816810799097 0.75000000000000 30.974 > 109 112 P 0.25000000000000 0.10183189200903 0.25000000000000 30.974 > 112 113 P 0.25000000000000 0.10183189200903 0.58333333333333 30.974 > 112 114 P 0.25000000000000 0.10183189200903 0.91666666666667 30.974 > 112 115 P 0.75000000000000 0.10183189200903 0.25000000000000 30.974 > 115 116 P 0.75000000000000 0.10183189200903 0.58333333333333 30.974 > 115 117 P 0.75000000000000 0.10183189200903 0.91666666666667 30.974 > 115 118 P 0.75000000000000 0.89816810799097 0.08333333333333 30.974 > 118 119 P 0.75000000000000 0.89816810799097 0.41666666666667 30.974 > 118 120 P 0.75000000000000 0.89816810799097 0.75000000000000 30.974 > 118 121 P 0.00000000000000 0.89543316429533 0.26162446695738 30.974 > 97 122 P 0.00000000000000 0.89543316429533 0.59495780029071 30.974 > 97 123 P 0.00000000000000 0.89543316429533 0.92829113362404 30.974 > 97 124 P 0.00000000000000 0.39543316429533 0.23837553304262 30.974 > 100 125 P 0.00000000000000 0.39543316429533 0.57170886637596 30.974 > 100 126 P 0.00000000000000 0.39543316429533 0.90504219970929 30.974 > 100 127 P 0.00000000000000 0.10456683570467 0.07170886637596 30.974 > 103 128 P 0.00000000000000 0.10456683570467 0.40504219970929 30.974 > 103 129 P 0.00000000000000 0.10456683570467 0.73837553304262 30.974 > 103 130 P 0.00000000000000 0.60456683570467 0.09495780029071 30.974 > 106 131 P 0.00000000000000 0.60456683570467 0.42829113362404 30.974 > 106 132 P 0.00000000000000 0.60456683570467 0.76162446695738 30.974 > 106 133 P 0.75000000000000 0.39816810799097 0.08333333333333 30.974 > 109 134 P 0.75000000000000 0.39816810799097 0.41666666666667 30.974 > 109 135 P 0.75000000000000 0.39816810799097 0.75000000000000 30.974 > 109 136 P 0.75000000000000 0.60183189200903 0.25000000000000 30.974 > 112 137 P 0.75000000000000 0.60183189200903 0.58333333333333 30.974 > 112 138 P 0.75000000000000 0.60183189200903 0.91666666666667 30.974 > 112 139 P 0.25000000000000 0.60183189200903 0.25000000000000 30.974 > 115 140 P 0.25000000000000 0.60183189200903 0.58333333333333 30.974 > 115 141 P 0.25000000000000 0.60183189200903 0.91666666666667 30.974 > 115 142 P 0.25000000000000 0.39816810799097 0.08333333333333 30.974 > 118 143 P 0.25000000000000 0.39816810799097 0.41666666666667 30.974 > 118 144 P 0.25000000000000 0.39816810799097 0.75000000000000 30.974 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.7577011 0.0000000 0.0000000 0.0000000 6.1303627 0.0000000 0.0000000 0.0000000 7.3067024 -------------------------- Born effective charges -------------------------- 1 Li 0.7115164 0.0000000 0.0000000 0.0000000 0.1664380 -0.0112463 0.0000000 -0.1494801 0.9912744 2 Li 0.7115164 0.0000000 0.0000000 0.0000000 0.1664380 -0.0112463 0.0000000 -0.1494801 0.9912744 3 Li 0.7115164 0.0000000 0.0000000 0.0000000 0.1664380 0.0112463 0.0000000 0.1494801 0.9912744 4 Li 0.7115164 0.0000000 0.0000000 0.0000000 0.1664380 0.0112463 0.0000000 0.1494801 0.9912744 5 Na 1.1639273 0.0000000 -0.0185977 0.0000000 1.4401847 0.0000000 -0.2044201 0.0000000 1.1366075 6 Na 1.1124802 0.0000000 0.0000000 0.0000000 1.3984250 0.0065228 0.0000000 0.1153632 1.0990549 7 Na 1.1124802 0.0000000 0.0000000 0.0000000 1.3984250 0.0065228 0.0000000 0.1153632 1.0990549 8 Na 1.1639273 0.0000000 0.0185977 0.0000000 1.4401847 0.0000000 0.2044201 0.0000000 1.1366075 9 Na 1.1639273 0.0000000 0.0185977 0.0000000 1.4401847 0.0000000 0.2044201 0.0000000 1.1366075 10 Na 1.1639273 0.0000000 -0.0185977 0.0000000 1.4401847 0.0000000 -0.2044201 0.0000000 1.1366075 11 Na 1.1124802 0.0000000 0.0000000 0.0000000 1.3984250 -0.0065228 0.0000000 -0.1153632 1.0990549 12 Na 1.1124802 0.0000000 0.0000000 0.0000000 1.3984250 -0.0065228 0.0000000 -0.1153632 1.0990549 13 Al 2.7442345 0.0000000 0.0000000 0.0000000 0.8971270 -0.1005961 0.0000000 -0.6319935 1.9363769 14 Al 2.7442345 0.0000000 0.0000000 0.0000000 0.8971270 -0.1005961 0.0000000 -0.6319935 1.9363769 15 Al 2.7442345 0.0000000 0.0000000 0.0000000 0.8971270 0.1005961 0.0000000 0.6319935 1.9363769 16 Al 2.7442345 0.0000000 0.0000000 0.0000000 0.8971270 0.1005961 0.0000000 0.6319935 1.9363769 17 P -2.9910469 0.0000000 0.0000000 0.0000000 -1.9624191 -0.3886960 0.0000000 -0.1257637 -2.3557769 18 P -2.9910469 0.0000000 0.0000000 0.0000000 -1.9624191 0.3886960 0.0000000 0.1257637 -2.3557769 19 P -2.9910469 0.0000000 0.0000000 0.0000000 -1.9624191 -0.3886960 0.0000000 -0.1257637 -2.3557769 20 P -2.9910469 0.0000000 0.0000000 0.0000000 -1.9624191 0.3886960 0.0000000 0.1257637 -2.3557769 21 P -2.7411117 0.0000000 -0.5050301 0.0000000 -1.9397556 0.0000000 -0.4409969 0.0000000 -2.8075368 22 P -2.7411117 0.0000000 0.5050301 0.0000000 -1.9397556 0.0000000 0.4409969 0.0000000 -2.8075368 23 P -2.7411117 0.0000000 -0.5050301 0.0000000 -1.9397556 0.0000000 -0.4409969 0.0000000 -2.8075368 24 P -2.7411117 0.0000000 0.5050301 0.0000000 -1.9397556 0.0000000 0.4409969 0.0000000 -2.8075368 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) 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 ... [ 6 6 9 ] 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: 0.54, Number of G-points: 295, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 65 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 3.028 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.408 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.181 ( 0.000 0.000 0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.401 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.565 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.737 ( 0.000 0.000 0.000) 0.000 4.903 ( 0.000 0.000 0.000) 0.000 4.924 ( 0.000 0.000 0.000) 0.000 4.958 ( 0.000 0.000 0.000) 0.000 5.107 ( 0.000 0.000 0.000) 0.000 5.230 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.437 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 0.000) 0.000 5.612 ( 0.000 0.000 0.000) 0.000 5.819 ( 0.000 0.000 0.000) 0.000 5.844 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 6.039 ( 0.000 0.000 0.000) 0.000 6.166 ( 0.000 0.000 0.000) 0.000 6.629 ( 0.000 0.000 0.000) 0.000 6.776 ( 0.000 0.000 0.000) 0.000 7.019 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.322 ( 0.000 0.000 0.000) 0.000 7.337 ( 0.000 0.000 0.000) 0.000 8.246 ( 0.000 0.000 0.000) 0.000 8.641 ( 0.000 0.000 0.000) 0.000 8.841 ( 0.000 0.000 0.000) 0.000 9.083 ( 0.000 0.000 0.000) 0.000 9.140 ( 0.000 0.000 0.000) 0.000 9.279 ( 0.000 0.000 0.000) 0.000 9.484 ( 0.000 0.000 0.000) 0.000 9.505 ( 0.000 0.000 0.000) 0.000 9.605 ( 0.000 0.000 0.000) 0.000 10.011 ( 0.000 0.000 0.000) 0.000 10.114 ( 0.000 0.000 0.000) 0.000 10.116 ( 0.000 0.000 0.000) 0.000 10.289 ( 0.000 0.000 0.000) 0.000 10.361 ( 0.000 0.000 0.000) 0.000 10.534 ( 0.000 0.000 0.000) 0.000 10.878 ( 0.000 0.000 0.000) 0.000 10.907 ( 0.000 0.000 0.000) 0.000 11.012 ( 0.000 0.000 0.000) 0.000 11.655 ( 0.000 0.000 0.000) 0.000 12.032 ( 0.000 0.000 0.000) 0.000 12.199 ( 0.000 0.000 0.000) 0.000 12.409 ( 0.000 0.000 0.000) 0.000 13.021 ( 0.000 0.000 0.000) 0.000 13.322 ( 0.000 0.000 0.000) 0.000 13.372 ( 0.000 0.000 0.000) 0.000 13.422 ( 0.000 0.000 0.000) 0.000 13.630 ( 0.000 0.000 0.000) 0.000 13.692 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 19.783 -28.123 0.000) 34.384 0.766 ( 36.379 -18.770 0.000) 40.936 1.104 ( 45.374 -34.664 0.000) 57.099 2.841 ( -19.367 12.077 0.000) 22.823 3.019 ( -1.232 6.484 0.000) 6.600 3.131 ( -0.353 -0.951 0.000) 1.015 3.152 ( 1.379 -1.555 0.000) 2.078 3.315 ( -6.720 -6.886 0.000) 9.622 3.366 ( -2.303 5.920 0.000) 6.352 3.516 ( 21.236 3.177 0.000) 21.472 3.549 ( 2.892 -1.700 0.000) 3.354 3.764 ( -24.757 -7.092 0.000) 25.753 3.829 ( 2.145 9.976 0.000) 10.204 4.001 ( 3.046 11.542 0.000) 11.937 4.124 ( 0.712 -11.673 0.000) 11.695 4.244 ( 12.969 14.128 0.000) 19.178 4.281 ( -4.576 7.019 0.000) 8.378 4.346 ( -0.508 3.190 0.000) 3.230 4.437 ( 10.301 -1.853 0.000) 10.466 4.535 ( -0.855 -11.084 0.000) 11.117 4.642 ( 5.162 0.658 0.000) 5.204 4.662 ( 1.065 -8.457 0.000) 8.524 4.707 ( -1.932 2.028 0.000) 2.800 4.760 ( -8.613 3.422 0.000) 9.268 4.928 ( -0.622 2.892 0.000) 2.958 4.974 ( 5.495 8.952 0.000) 10.503 5.070 ( 2.325 5.864 0.000) 6.308 5.130 ( -7.855 -0.627 0.000) 7.880 5.232 ( -6.140 7.493 0.000) 9.687 5.442 ( 3.331 -2.558 0.000) 4.200 5.465 ( 0.373 -3.188 0.000) 3.209 5.485 ( 1.818 -0.508 0.000) 1.888 5.492 ( -15.280 -9.143 0.000) 17.807 5.945 ( -21.154 -13.611 0.000) 25.155 6.023 ( -13.056 -15.714 0.000) 20.430 6.052 ( 2.222 0.526 0.000) 2.283 6.244 ( -1.788 -10.589 0.000) 10.739 6.262 ( 28.748 1.418 0.000) 28.783 6.698 ( 3.674 -6.151 0.000) 7.165 6.845 ( 1.446 -1.163 0.000) 1.855 6.901 ( -10.570 1.102 0.000) 10.628 7.143 ( 4.218 1.924 0.000) 4.636 7.287 ( -3.160 1.704 0.000) 3.590 7.308 ( -7.427 -3.870 0.000) 8.375 8.272 ( 4.077 0.888 0.000) 4.172 8.575 ( -8.671 -2.149 0.000) 8.934 8.917 ( 7.528 1.134 0.000) 7.613 9.080 ( 0.579 1.242 0.000) 1.370 9.128 ( -2.035 -0.710 0.000) 2.156 9.247 ( -4.172 -0.740 0.000) 4.237 9.497 ( -0.448 -1.224 0.000) 1.304 9.568 ( 7.627 1.069 0.000) 7.701 9.597 ( 0.512 0.384 0.000) 0.640 10.014 ( 0.371 -0.239 0.000) 0.441 10.106 ( -1.145 0.191 0.000) 1.160 10.295 ( 1.315 0.720 0.000) 1.499 10.359 ( -0.618 -0.489 0.000) 0.788 10.504 ( -16.372 2.150 0.000) 16.513 10.549 ( 1.951 -0.112 0.000) 1.955 10.864 ( -5.143 0.369 0.000) 5.157 11.182 ( 20.987 5.605 0.000) 21.722 11.630 ( -6.522 -3.926 0.000) 7.613 11.651 ( 53.921 59.861 0.000) 80.565 12.096 ( 8.328 0.603 0.000) 8.350 12.161 ( -8.755 -4.451 0.000) 9.822 12.407 ( -0.377 0.011 0.000) 0.377 13.083 ( 7.041 -1.186 0.000) 7.140 13.333 ( -1.485 3.061 0.000) 3.402 13.432 ( 2.792 2.347 0.000) 3.648 13.435 ( -11.849 -8.441 0.000) 14.548 13.638 ( -8.101 -4.443 0.000) 9.239 13.661 ( -3.215 1.267 0.000) 3.455 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 19.106 -26.237 0.000) 32.457 1.507 ( 34.074 -18.361 0.000) 38.706 2.144 ( 42.415 -29.708 0.000) 51.784 2.370 ( -18.532 19.261 0.000) 26.729 2.760 ( -17.839 15.375 0.000) 23.550 3.140 ( -0.566 -1.482 0.000) 1.586 3.204 ( 1.061 -0.576 0.000) 1.207 3.243 ( -1.295 0.855 0.000) 1.552 3.308 ( -8.242 -6.511 0.000) 10.504 3.520 ( -7.232 -0.791 0.000) 7.275 3.639 ( -11.154 -12.454 0.000) 16.718 3.734 ( 4.810 10.326 0.000) 11.391 3.829 ( 18.973 1.248 0.000) 19.014 3.888 ( 2.507 12.741 0.000) 12.986 4.032 ( -10.926 13.453 0.000) 17.331 4.255 ( 2.737 3.429 0.000) 4.388 4.263 ( 1.154 -8.144 0.000) 8.226 4.352 ( 0.477 -2.231 0.000) 2.282 4.430 ( -8.369 1.827 0.000) 8.566 4.583 ( -7.169 5.375 0.000) 8.960 4.606 ( -3.794 -3.412 0.000) 5.103 4.656 ( -1.417 0.865 0.000) 1.660 4.707 ( -4.259 -8.569 0.000) 9.569 4.748 ( 4.815 0.495 0.000) 4.841 4.894 ( -1.729 3.510 0.000) 3.913 4.913 ( 7.143 12.878 0.000) 14.727 5.032 ( -2.340 -6.286 0.000) 6.708 5.043 ( 5.679 7.733 0.000) 9.594 5.190 ( 0.094 -8.448 0.000) 8.449 5.465 ( -3.710 -6.180 0.000) 7.208 5.485 ( 0.128 0.256 0.000) 0.286 5.548 ( 2.418 -2.547 0.000) 3.512 5.554 ( 2.288 -4.123 0.000) 4.716 5.723 ( -14.363 4.632 0.000) 15.092 6.068 ( -3.679 -8.160 0.000) 8.951 6.081 ( 3.650 2.105 0.000) 4.214 6.364 ( 6.017 -4.158 0.000) 7.314 6.615 ( 21.632 3.075 0.000) 21.849 6.723 ( -9.189 1.862 0.000) 9.376 6.854 ( 3.856 -7.691 0.000) 8.603 6.897 ( 3.286 -2.221 0.000) 3.966 7.135 ( -0.002 4.592 0.000) 4.592 7.202 ( -3.641 3.292 0.000) 4.909 7.217 ( -12.981 -5.903 0.000) 14.261 8.332 ( 6.472 2.155 0.000) 6.821 8.479 ( -8.808 -3.265 0.000) 9.394 9.003 ( 5.633 1.132 0.000) 5.746 9.067 ( 0.412 2.040 0.000) 2.081 9.113 ( -1.111 -1.325 0.000) 1.729 9.192 ( -4.665 -1.016 0.000) 4.775 9.510 ( 0.444 -0.930 0.000) 1.030 9.563 ( -0.898 1.459 0.000) 1.713 9.735 ( 13.870 0.548 0.000) 13.881 10.028 ( 0.966 -0.466 0.000) 1.072 10.081 ( -1.635 0.434 0.000) 1.692 10.215 ( -17.093 0.595 0.000) 17.103 10.326 ( 0.131 0.050 0.000) 0.140 10.354 ( -1.255 -0.736 0.000) 1.455 10.595 ( 3.929 -0.303 0.000) 3.940 10.769 ( -6.619 0.637 0.000) 6.649 11.390 ( 20.390 10.853 0.000) 23.098 11.574 ( -11.852 -8.890 0.000) 14.816 11.733 ( 27.752 22.613 0.000) 35.798 12.048 ( -14.927 -6.267 0.000) 16.189 12.236 ( 9.886 0.450 0.000) 9.896 12.395 ( -1.812 -0.237 0.000) 1.827 13.227 ( 8.817 -0.819 0.000) 8.855 13.288 ( 3.163 3.626 0.000) 4.812 13.351 ( -11.077 -5.613 0.000) 12.418 13.447 ( 3.882 2.707 0.000) 4.732 13.555 ( -7.774 -0.739 0.000) 7.809 13.572 ( -6.011 1.445 0.000) 6.182 ======================= Grid point 3 (4/65) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 18.508 -23.284 0.000) 29.744 1.837 ( -18.508 23.284 0.000) 29.744 2.195 ( 29.319 -17.547 0.000) 34.168 2.195 ( -29.319 17.547 0.000) 34.168 2.997 ( -30.156 14.842 0.000) 33.611 2.997 ( 30.156 -14.842 0.000) 33.611 3.182 ( -2.948 -2.170 0.000) 3.661 3.182 ( 2.948 2.170 0.000) 3.661 3.338 ( 5.842 -6.104 0.000) 8.449 3.338 ( -5.842 6.104 0.000) 8.449 3.673 ( -5.586 -10.938 0.000) 12.282 3.673 ( 5.586 10.938 0.000) 12.282 3.801 ( -3.572 -4.504 0.000) 5.749 3.801 ( 3.572 4.504 0.000) 5.749 4.139 ( -15.627 2.349 0.000) 15.803 4.139 ( 15.627 -2.349 0.000) 15.803 4.327 ( -0.880 -2.508 0.000) 2.658 4.327 ( 0.880 2.508 0.000) 2.658 4.426 ( 5.498 -4.450 0.000) 7.073 4.426 ( -5.498 4.450 0.000) 7.073 4.619 ( 1.136 -2.208 0.000) 2.483 4.619 ( -1.136 2.208 0.000) 2.483 4.762 ( -2.426 -4.867 0.000) 5.438 4.762 ( 2.426 4.867 0.000) 5.438 4.864 ( -4.301 -7.379 0.000) 8.541 4.864 ( 4.301 7.379 0.000) 8.541 5.054 ( -6.477 -6.516 0.000) 9.187 5.054 ( 6.477 6.516 0.000) 9.187 5.402 ( 9.356 -9.095 0.000) 13.048 5.402 ( -9.356 9.095 0.000) 13.048 5.498 ( -2.202 -7.442 0.000) 7.761 5.498 ( 2.202 7.442 0.000) 7.761 5.597 ( -0.309 -0.418 0.000) 0.520 5.597 ( 0.309 0.418 0.000) 0.520 6.095 ( -4.038 -5.101 0.000) 6.506 6.095 ( 4.038 5.101 0.000) 6.506 6.523 ( -10.050 2.518 0.000) 10.361 6.523 ( 10.050 -2.518 0.000) 10.361 6.865 ( -11.546 -2.839 0.000) 11.890 6.865 ( 11.546 2.839 0.000) 11.890 7.033 ( 3.818 -6.941 0.000) 7.922 7.033 ( -3.818 6.941 0.000) 7.922 7.137 ( -4.355 -5.340 0.000) 6.890 7.137 ( 4.355 5.340 0.000) 6.890 8.401 ( -7.679 -3.286 0.000) 8.352 8.401 ( 7.679 3.286 0.000) 8.352 9.045 ( 0.947 -0.869 0.000) 1.285 9.045 ( -0.947 0.869 0.000) 1.285 9.140 ( -3.313 -0.038 0.000) 3.313 9.140 ( 3.313 0.038 0.000) 3.313 9.533 ( 0.802 -1.262 0.000) 1.495 9.533 ( -0.802 1.262 0.000) 1.495 9.956 ( -17.157 -0.396 0.000) 17.161 9.956 ( 17.157 0.396 0.000) 17.161 10.053 ( -1.555 0.537 0.000) 1.645 10.053 ( 1.555 -0.537 0.000) 1.645 10.341 ( -1.688 -0.651 0.000) 1.809 10.341 ( 1.688 0.651 0.000) 1.809 10.670 ( -5.662 0.579 0.000) 5.692 10.670 ( 5.662 -0.579 0.000) 5.692 11.505 ( -16.432 -12.792 0.000) 20.824 11.505 ( 16.432 12.792 0.000) 20.824 11.889 ( -19.982 -9.579 0.000) 22.160 11.889 ( 19.982 9.579 0.000) 22.160 12.347 ( -5.798 -0.484 0.000) 5.818 12.347 ( 5.798 0.484 0.000) 5.818 13.276 ( -8.110 -5.745 0.000) 9.939 13.276 ( 8.110 5.745 0.000) 9.939 13.416 ( -9.047 2.617 0.000) 9.418 13.416 ( 9.047 -2.617 0.000) 9.418 13.488 ( -5.592 -1.541 0.000) 5.800 13.488 ( 5.592 1.541 0.000) 5.800 ======================= Grid point 8 (5/65) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 31.715 0.000 0.000) 31.715 1.251 ( 40.661 0.000 0.000) 40.661 1.733 ( 57.722 0.000 0.000) 57.722 2.759 ( -7.048 -0.000 0.000) 7.048 3.052 ( -1.008 -0.000 0.000) 1.008 3.053 ( -17.713 -0.000 0.000) 17.713 3.118 ( -0.544 -0.000 0.000) 0.544 3.168 ( 1.449 0.000 0.000) 1.449 3.263 ( -31.284 -0.000 0.000) 31.284 3.409 ( 0.078 0.000 0.000) 0.078 3.523 ( -1.975 -0.000 0.000) 1.975 3.877 ( 19.629 0.000 0.000) 19.629 3.981 ( 4.524 0.000 0.000) 4.524 3.999 ( -3.756 -0.000 0.000) 3.756 4.023 ( 1.705 0.000 0.000) 1.705 4.265 ( -5.502 -0.000 0.000) 5.502 4.330 ( -2.885 -0.000 0.000) 2.885 4.428 ( -7.807 -0.000 0.000) 7.807 4.470 ( 0.287 0.000 0.000) 0.287 4.477 ( -0.903 -0.000 0.000) 0.903 4.633 ( 1.197 0.000 0.000) 1.197 4.648 ( -9.181 -0.000 0.000) 9.181 4.670 ( -3.337 -0.000 0.000) 3.337 4.763 ( 6.644 0.000 0.000) 6.644 4.929 ( -1.912 -0.000 0.000) 1.912 5.010 ( -6.708 -0.000 0.000) 6.708 5.066 ( -17.287 -0.000 0.000) 17.287 5.146 ( 6.907 0.000 0.000) 6.907 5.151 ( 6.243 0.000 0.000) 6.243 5.357 ( 2.157 0.000 0.000) 2.157 5.462 ( 2.331 0.000 0.000) 2.331 5.493 ( 5.204 0.000 0.000) 5.204 5.519 ( 2.871 0.000 0.000) 2.871 5.652 ( 2.052 0.000 0.000) 2.052 5.926 ( -2.753 -0.000 0.000) 2.753 6.103 ( 4.277 0.000 0.000) 4.277 6.286 ( 8.183 0.000 0.000) 8.183 6.660 ( 23.642 0.000 0.000) 23.642 6.738 ( 6.617 0.000 0.000) 6.617 6.740 ( -12.163 -0.000 0.000) 12.163 6.866 ( 1.636 0.000 0.000) 1.636 7.137 ( -12.515 -0.000 0.000) 12.515 7.196 ( 1.248 0.000 0.000) 1.248 7.245 ( -3.178 -0.000 0.000) 3.178 8.361 ( 7.131 0.000 0.000) 7.131 8.439 ( -8.286 -0.000 0.000) 8.286 9.032 ( 7.115 0.000 0.000) 7.115 9.080 ( -3.290 -0.000 0.000) 3.290 9.101 ( 1.010 0.000 0.000) 1.010 9.172 ( -5.434 -0.000 0.000) 5.434 9.498 ( 0.646 0.000 0.000) 0.646 9.585 ( -1.157 -0.000 0.000) 1.157 9.742 ( 13.819 0.000 0.000) 13.819 10.022 ( 0.919 0.000 0.000) 0.919 10.087 ( -1.529 -0.000 0.000) 1.529 10.224 ( -19.981 -0.000 0.000) 19.981 10.324 ( 1.978 0.000 0.000) 1.978 10.343 ( -1.183 -0.000 0.000) 1.183 10.591 ( 3.753 0.000 0.000) 3.753 10.777 ( -6.688 -0.000 0.000) 6.688 11.449 ( -14.535 -0.000 0.000) 14.535 11.473 ( 17.589 0.000 0.000) 17.589 11.971 ( -13.179 -0.000 0.000) 13.179 12.243 ( 9.935 0.000 0.000) 9.935 12.340 ( 3.724 0.000 0.000) 3.724 12.390 ( -2.243 -0.000 0.000) 2.243 13.167 ( -9.179 -0.000 0.000) 9.179 13.202 ( 9.716 0.000 0.000) 9.716 13.349 ( 1.351 0.000 0.000) 1.351 13.484 ( 2.613 0.000 0.000) 2.613 13.535 ( -6.054 -0.000 0.000) 6.054 13.602 ( -5.982 -0.000 0.000) 5.982 ======================= Grid point 9 (6/65) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 31.689 -10.676 0.000) 33.439 1.857 ( 34.631 -7.907 0.000) 35.522 2.447 ( -11.720 24.473 0.000) 27.135 2.599 ( 39.957 -6.494 0.000) 40.481 2.657 ( -16.691 12.840 0.000) 21.058 2.978 ( -12.101 -16.685 0.000) 20.611 3.115 ( -0.908 -0.772 0.000) 1.192 3.129 ( -4.122 -8.827 0.000) 9.742 3.231 ( 3.532 -2.270 0.000) 4.199 3.434 ( -1.283 -4.388 0.000) 4.572 3.453 ( -5.611 2.259 0.000) 6.048 3.899 ( -1.924 12.076 0.000) 12.229 3.924 ( -5.200 1.526 0.000) 5.420 4.011 ( -0.910 9.952 0.000) 9.993 4.145 ( 5.296 1.661 0.000) 5.551 4.196 ( 6.712 -4.383 0.000) 8.017 4.218 ( -18.082 2.355 0.000) 18.235 4.333 ( 1.599 -3.622 0.000) 3.959 4.428 ( 1.725 5.618 0.000) 5.877 4.494 ( -2.784 -6.498 0.000) 7.069 4.508 ( -7.842 2.004 0.000) 8.094 4.628 ( -0.603 0.292 0.000) 0.670 4.636 ( -1.413 -0.525 0.000) 1.508 4.801 ( 0.818 1.640 0.000) 1.833 4.900 ( -3.769 2.614 0.000) 4.587 4.929 ( -3.025 -3.311 0.000) 4.485 5.022 ( -1.155 -15.296 0.000) 15.339 5.169 ( 6.560 9.368 0.000) 11.436 5.226 ( 6.708 5.975 0.000) 8.983 5.413 ( 3.337 -1.613 0.000) 3.706 5.492 ( 0.857 2.087 0.000) 2.256 5.571 ( 3.856 -1.013 0.000) 3.987 5.577 ( 3.967 -1.527 0.000) 4.250 5.667 ( -0.302 2.634 0.000) 2.651 5.927 ( -3.147 -6.886 0.000) 7.571 6.169 ( 5.580 1.273 0.000) 5.723 6.446 ( 10.821 -2.644 0.000) 11.139 6.559 ( -11.745 0.599 0.000) 11.760 6.795 ( -13.768 -1.515 0.000) 13.851 6.873 ( 4.465 -4.957 0.000) 6.671 6.903 ( 8.125 0.455 0.000) 8.137 7.034 ( -0.321 -2.289 0.000) 2.311 7.173 ( -1.446 3.507 0.000) 3.794 7.243 ( 6.973 2.420 0.000) 7.381 8.338 ( -6.819 -1.408 0.000) 6.963 8.469 ( 8.979 1.687 0.000) 9.137 9.034 ( -2.236 -0.112 0.000) 2.239 9.075 ( -4.257 1.359 0.000) 4.468 9.124 ( -0.997 -1.056 0.000) 1.452 9.131 ( 5.498 -0.458 0.000) 5.517 9.510 ( 0.670 -0.495 0.000) 0.833 9.562 ( -1.196 0.790 0.000) 1.433 9.949 ( -17.809 -0.171 0.000) 17.810 9.965 ( 16.774 0.236 0.000) 16.776 10.042 ( 1.525 -0.300 0.000) 1.554 10.064 ( -1.460 0.246 0.000) 1.481 10.325 ( -1.604 -0.429 0.000) 1.661 10.352 ( 1.966 0.250 0.000) 1.982 10.658 ( 5.324 -0.300 0.000) 5.332 10.682 ( -5.949 0.294 0.000) 5.956 11.228 ( -21.050 -6.628 0.000) 22.069 11.688 ( 13.649 2.636 0.000) 13.901 11.772 ( -16.139 -1.809 0.000) 16.240 12.277 ( 6.703 14.501 0.000) 15.975 12.344 ( -2.460 1.959 0.000) 3.145 12.357 ( 5.542 0.244 0.000) 5.548 13.096 ( -8.778 -7.653 0.000) 11.646 13.349 ( 8.942 -0.615 0.000) 8.964 13.382 ( 4.811 1.116 0.000) 4.939 13.438 ( -7.718 -0.582 0.000) 7.740 13.491 ( -7.960 1.208 0.000) 8.051 13.525 ( 4.738 1.031 0.000) 4.848 ======================= Grid point 10 (7/65) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( -17.296 25.324 0.000) 30.667 1.973 ( 22.816 -7.489 0.000) 24.013 2.024 ( -19.486 16.938 0.000) 25.819 2.421 ( 25.151 -10.862 0.000) 27.397 2.874 ( -10.838 17.472 0.000) 20.561 3.115 ( -1.322 -3.836 0.000) 4.057 3.129 ( 1.007 -4.274 0.000) 4.391 3.303 ( 5.466 -2.558 0.000) 6.035 3.327 ( -5.037 4.413 0.000) 6.697 3.445 ( 29.324 -8.471 0.000) 30.523 3.486 ( -1.361 -8.498 0.000) 8.606 3.617 ( -12.497 1.222 0.000) 12.557 3.840 ( -3.396 -1.104 0.000) 3.571 3.877 ( -21.443 3.317 0.000) 21.698 3.928 ( 7.377 10.046 0.000) 12.463 4.257 ( 3.412 0.760 0.000) 3.496 4.305 ( 3.839 -7.618 0.000) 8.530 4.367 ( -5.988 1.789 0.000) 6.249 4.435 ( 5.582 4.348 0.000) 7.076 4.446 ( 4.629 -4.253 0.000) 6.286 4.558 ( -2.124 -9.492 0.000) 9.727 4.637 ( 1.324 -0.109 0.000) 1.328 4.658 ( 2.344 -2.399 0.000) 3.354 4.785 ( 0.008 0.419 0.000) 0.419 4.804 ( -5.488 3.028 0.000) 6.268 4.901 ( -5.061 -3.632 0.000) 6.230 5.102 ( 5.187 14.801 0.000) 15.684 5.217 ( 3.353 6.898 0.000) 7.670 5.321 ( 5.021 -20.029 0.000) 20.649 5.397 ( -5.409 7.911 0.000) 9.583 5.500 ( 8.692 -2.155 0.000) 8.955 5.604 ( 0.720 4.170 0.000) 4.232 5.616 ( 2.476 1.056 0.000) 2.692 5.647 ( 4.317 3.027 0.000) 5.273 5.978 ( -2.294 -6.572 0.000) 6.961 6.219 ( 5.058 3.964 0.000) 6.426 6.404 ( -8.366 -0.366 0.000) 8.374 6.530 ( -23.259 -3.414 0.000) 23.508 6.649 ( 10.786 -3.433 0.000) 11.319 6.907 ( -3.932 0.028 0.000) 3.932 7.000 ( 2.506 -5.476 0.000) 6.022 7.073 ( -2.914 7.301 0.000) 7.861 7.114 ( 4.510 -3.151 0.000) 5.502 7.368 ( 13.831 5.191 0.000) 14.773 8.273 ( -5.404 -2.186 0.000) 5.829 8.575 ( 10.073 3.637 0.000) 10.710 8.990 ( -6.083 -0.050 0.000) 6.083 9.020 ( -1.214 -1.587 0.000) 1.998 9.128 ( 0.517 0.040 0.000) 0.518 9.208 ( 4.997 0.243 0.000) 5.003 9.530 ( 0.743 -0.998 0.000) 1.244 9.535 ( -0.809 0.904 0.000) 1.213 9.719 ( -14.275 -0.597 0.000) 14.287 10.041 ( -1.051 0.436 0.000) 1.138 10.069 ( 1.750 -0.418 0.000) 1.799 10.205 ( 14.344 -0.109 0.000) 14.344 10.314 ( 0.134 -0.868 0.000) 0.878 10.372 ( 1.456 0.631 0.000) 1.586 10.603 ( -4.250 0.324 0.000) 4.263 10.751 ( 6.462 -0.672 0.000) 6.496 11.005 ( -25.734 -11.958 0.000) 28.377 11.540 ( -19.057 -1.789 0.000) 19.141 11.788 ( 8.167 6.702 0.000) 10.565 12.189 ( -7.602 0.481 0.000) 7.617 12.315 ( 10.757 10.768 0.000) 15.220 12.401 ( 1.338 0.216 0.000) 1.355 13.103 ( -3.169 -7.453 0.000) 8.098 13.311 ( -9.070 1.874 0.000) 9.261 13.378 ( -6.877 -1.988 0.000) 7.159 13.419 ( 4.420 1.082 0.000) 4.551 13.501 ( 6.858 -2.454 0.000) 7.283 13.606 ( 8.396 1.662 0.000) 8.559 ======================= Grid point 11 (8/65) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -17.042 27.233 0.000) 32.126 1.373 ( -21.025 26.157 0.000) 33.559 2.250 ( -11.395 49.422 0.000) 50.718 2.541 ( 28.999 -9.855 0.000) 30.628 2.811 ( 9.619 -9.046 0.000) 13.205 3.152 ( -0.585 -0.539 0.000) 0.796 3.182 ( 1.817 -5.230 0.000) 5.537 3.230 ( -2.071 1.626 0.000) 2.633 3.342 ( -9.018 -4.136 0.000) 9.922 3.479 ( -15.539 2.669 0.000) 15.766 3.574 ( -9.574 -15.312 0.000) 18.059 3.575 ( -2.077 -10.173 0.000) 10.383 3.661 ( 1.250 4.599 0.000) 4.766 3.970 ( 14.330 8.016 0.000) 16.420 4.074 ( 11.780 -8.296 0.000) 14.408 4.254 ( 0.400 2.653 0.000) 2.683 4.277 ( -3.909 0.418 0.000) 3.931 4.425 ( -4.949 -5.231 0.000) 7.201 4.439 ( 2.408 8.255 0.000) 8.599 4.567 ( 1.162 -10.206 0.000) 10.272 4.616 ( -0.898 -2.370 0.000) 2.534 4.677 ( -3.661 -0.348 0.000) 3.677 4.745 ( 12.041 0.491 0.000) 12.051 4.749 ( 1.852 -4.552 0.000) 4.914 4.814 ( 2.261 -2.319 0.000) 3.239 4.898 ( -2.901 -5.651 0.000) 6.352 4.975 ( 3.341 13.871 0.000) 14.267 5.141 ( -0.337 9.234 0.000) 9.240 5.228 ( -4.416 1.838 0.000) 4.783 5.453 ( -0.794 -3.371 0.000) 3.463 5.544 ( -1.602 5.021 0.000) 5.271 5.591 ( 1.072 4.866 0.000) 4.982 5.680 ( 9.149 5.513 0.000) 10.682 5.876 ( 18.095 -13.427 0.000) 22.533 6.010 ( -1.776 -3.447 0.000) 3.877 6.196 ( -0.741 4.011 0.000) 4.079 6.211 ( -25.072 -2.295 0.000) 25.176 6.379 ( 6.052 -1.918 0.000) 6.349 6.841 ( -5.242 -0.893 0.000) 5.317 6.847 ( 10.093 -3.108 0.000) 10.561 6.924 ( -2.252 10.003 0.000) 10.253 7.061 ( -2.491 -4.252 0.000) 4.928 7.215 ( 3.253 -3.566 0.000) 4.827 7.466 ( 9.416 6.880 0.000) 11.662 8.234 ( -3.475 -1.991 0.000) 4.006 8.674 ( 10.620 4.609 0.000) 11.578 8.898 ( -6.770 -0.052 0.000) 6.771 9.033 ( -0.459 -2.239 0.000) 2.286 9.138 ( 0.598 -0.023 0.000) 0.598 9.271 ( 4.533 0.892 0.000) 4.620 9.525 ( 1.186 0.636 0.000) 1.346 9.536 ( -5.580 -1.176 0.000) 5.702 9.575 ( -3.290 -1.309 0.000) 3.541 10.024 ( -0.465 0.456 0.000) 0.651 10.097 ( 1.163 -0.437 0.000) 1.243 10.268 ( -2.132 -1.041 0.000) 2.373 10.378 ( 0.712 0.888 0.000) 1.138 10.393 ( -5.907 -5.271 0.000) 7.916 10.553 ( -2.162 0.202 0.000) 2.172 10.808 ( -12.552 -7.531 0.000) 14.638 10.849 ( 5.239 -0.750 0.000) 5.292 11.265 ( -20.835 -0.776 0.000) 20.850 11.782 ( 3.761 7.193 0.000) 8.117 12.069 ( -8.278 -1.494 0.000) 8.412 12.352 ( 9.991 10.076 0.000) 14.190 12.406 ( 0.014 -0.032 0.000) 0.035 13.123 ( -6.106 0.328 0.000) 6.114 13.216 ( 0.310 -4.413 0.000) 4.424 13.336 ( -4.917 -4.769 0.000) 6.850 13.473 ( 3.014 -0.873 0.000) 3.138 13.609 ( 3.561 -2.533 0.000) 4.369 13.709 ( 7.828 1.580 0.000) 7.986 ======================= Grid point 12 (9/65) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 0.000 31.739 0.000) 31.739 0.829 ( 0.000 32.224 0.000) 32.224 1.469 ( 0.000 58.598 0.000) 58.598 2.948 ( -0.000 -5.716 0.000) 5.716 3.034 ( -0.000 -7.675 0.000) 7.675 3.075 ( -0.000 -7.597 0.000) 7.597 3.165 ( 0.000 0.756 0.000) 0.756 3.168 ( 0.000 2.594 0.000) 2.594 3.307 ( -0.000 -6.996 0.000) 6.996 3.398 ( 0.000 2.288 0.000) 2.288 3.617 ( 0.000 5.330 0.000) 5.330 3.672 ( -0.000 -14.376 0.000) 14.376 3.688 ( -0.000 -10.345 0.000) 10.345 4.084 ( 0.000 4.678 0.000) 4.678 4.211 ( -0.000 -0.545 0.000) 0.545 4.235 ( 0.000 2.839 0.000) 2.839 4.263 ( 0.000 4.751 0.000) 4.751 4.265 ( -0.000 -3.191 0.000) 3.191 4.334 ( 0.000 7.395 0.000) 7.395 4.628 ( 0.000 1.231 0.000) 1.231 4.670 ( -0.000 -5.578 0.000) 5.578 4.723 ( 0.000 15.813 0.000) 15.813 4.760 ( -0.000 -11.524 0.000) 11.524 4.786 ( 0.000 9.439 0.000) 9.439 4.820 ( -0.000 -5.052 0.000) 5.052 4.895 ( -0.000 -0.182 0.000) 0.182 4.960 ( -0.000 -7.801 0.000) 7.801 5.177 ( -0.000 -3.640 0.000) 3.640 5.214 ( -0.000 -3.593 0.000) 3.593 5.456 ( 0.000 5.036 0.000) 5.036 5.468 ( -0.000 -0.762 0.000) 0.762 5.527 ( 0.000 5.877 0.000) 5.877 5.853 ( 0.000 0.772 0.000) 0.772 5.858 ( 0.000 2.567 0.000) 2.567 6.029 ( -0.000 -1.044 0.000) 1.044 6.059 ( 0.000 3.180 0.000) 3.180 6.166 ( -0.000 -0.002 0.000) 0.002 6.697 ( -0.000 -15.036 0.000) 15.036 6.778 ( 0.000 0.157 0.000) 0.157 6.794 ( 0.000 4.498 0.000) 4.498 6.987 ( -0.000 -2.596 0.000) 2.596 7.053 ( -0.000 -2.651 0.000) 2.651 7.282 ( -0.000 -3.035 0.000) 3.035 7.464 ( 0.000 6.584 0.000) 6.584 8.228 ( -0.000 -1.429 0.000) 1.429 8.724 ( 0.000 5.627 0.000) 5.627 8.829 ( -0.000 -0.895 0.000) 0.895 9.056 ( -0.000 -1.954 0.000) 1.954 9.140 ( -0.000 -0.058 0.000) 0.058 9.298 ( 0.000 1.323 0.000) 1.323 9.485 ( -0.000 -1.453 0.000) 1.453 9.561 ( -0.000 -0.819 0.000) 0.819 9.587 ( -0.000 -1.327 0.000) 1.327 10.016 ( 0.000 0.374 0.000) 0.374 10.100 ( -0.000 -0.304 0.000) 0.304 10.143 ( 0.000 1.232 0.000) 1.232 10.296 ( -0.000 -0.718 0.000) 0.718 10.372 ( 0.000 0.842 0.000) 0.842 10.535 ( 0.000 0.123 0.000) 0.123 10.880 ( 0.000 0.158 0.000) 0.158 10.899 ( -0.000 -0.595 0.000) 0.595 11.022 ( 0.000 0.698 0.000) 0.698 11.733 ( 0.000 5.564 0.000) 5.564 12.019 ( -0.000 -0.978 0.000) 0.978 12.314 ( 0.000 8.514 0.000) 8.514 12.408 ( -0.000 -0.146 0.000) 0.146 13.046 ( 0.000 1.806 0.000) 1.806 13.303 ( -0.000 -5.029 0.000) 5.029 13.355 ( -0.000 -5.013 0.000) 5.013 13.515 ( -0.000 -1.552 0.000) 1.552 13.663 ( -0.000 -2.087 0.000) 2.087 13.767 ( 0.000 0.337 0.000) 0.337 ======================= Grid point 15 (10/65) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 36.341 0.000 0.000) 36.341 2.271 ( 27.855 0.000 0.000) 27.855 2.349 ( -27.336 -0.000 0.000) 27.336 2.350 ( -27.124 -0.000 0.000) 27.124 2.821 ( 8.807 0.000 0.000) 8.807 2.995 ( 1.158 0.000 0.000) 1.158 3.103 ( -0.239 -0.000 0.000) 0.239 3.268 ( 2.954 0.000 0.000) 2.954 3.281 ( 41.593 0.000 0.000) 41.593 3.384 ( -5.745 -0.000 0.000) 5.745 3.415 ( 1.383 0.000 0.000) 1.383 3.835 ( -9.401 -0.000 0.000) 9.401 3.918 ( -10.043 -0.000 0.000) 10.043 3.924 ( -21.501 -0.000 0.000) 21.501 4.119 ( 1.837 0.000 0.000) 1.837 4.134 ( 4.942 0.000 0.000) 4.942 4.292 ( 0.265 0.000 0.000) 0.265 4.380 ( 8.329 0.000 0.000) 8.329 4.387 ( -7.714 -0.000 0.000) 7.714 4.405 ( -2.205 -0.000 0.000) 2.205 4.519 ( 4.949 0.000 0.000) 4.949 4.613 ( -0.955 -0.000 0.000) 0.955 4.640 ( 1.767 0.000 0.000) 1.767 4.814 ( -0.305 -0.000 0.000) 0.305 4.846 ( -5.691 -0.000 0.000) 5.691 4.853 ( -2.776 -0.000 0.000) 2.776 4.910 ( 1.459 0.000 0.000) 1.459 5.271 ( -0.037 -0.000 0.000) 0.037 5.352 ( 4.584 0.000 0.000) 4.584 5.481 ( 6.358 0.000 0.000) 6.358 5.573 ( 3.462 0.000 0.000) 3.462 5.613 ( 3.588 0.000 0.000) 3.588 5.631 ( 4.678 0.000 0.000) 4.678 5.712 ( 2.532 0.000 0.000) 2.532 5.821 ( -3.792 -0.000 0.000) 3.792 6.269 ( 6.740 0.000 0.000) 6.740 6.391 ( -11.339 -0.000 0.000) 11.339 6.479 ( -23.828 -0.000 0.000) 23.828 6.599 ( 11.929 0.000 0.000) 11.929 6.906 ( -4.438 -0.000 0.000) 4.438 6.922 ( 4.214 0.000 0.000) 4.214 7.072 ( 4.810 0.000 0.000) 4.810 7.169 ( -2.155 -0.000 0.000) 2.155 7.436 ( 14.057 0.000 0.000) 14.057 8.244 ( -5.081 -0.000 0.000) 5.081 8.624 ( 10.386 0.000 0.000) 10.386 8.992 ( -6.457 -0.000 0.000) 6.457 8.998 ( -1.872 -0.000 0.000) 1.872 9.126 ( 0.564 0.000 0.000) 0.564 9.209 ( 5.343 0.000 0.000) 5.343 9.518 ( 0.791 0.000 0.000) 0.791 9.547 ( -1.376 -0.000 0.000) 1.376 9.711 ( -14.550 -0.000 0.000) 14.550 10.046 ( -1.093 -0.000 0.000) 1.093 10.064 ( 1.782 0.000 0.000) 1.782 10.206 ( 14.669 0.000 0.000) 14.669 10.298 ( -1.695 -0.000 0.000) 1.695 10.380 ( 1.578 0.000 0.000) 1.578 10.608 ( -4.403 -0.000 0.000) 4.403 10.742 ( 6.380 0.000 0.000) 6.380 10.865 ( -20.875 -0.000 0.000) 20.875 11.521 ( -17.491 -0.000 0.000) 17.491 11.871 ( 9.021 0.000 0.000) 9.021 12.183 ( -12.271 -0.000 0.000) 12.271 12.404 ( 1.107 0.000 0.000) 1.107 12.514 ( 8.008 0.000 0.000) 8.008 12.973 ( -1.389 -0.000 0.000) 1.389 13.316 ( -8.392 -0.000 0.000) 8.392 13.373 ( -8.984 -0.000 0.000) 8.984 13.431 ( 1.712 0.000 0.000) 1.712 13.466 ( 7.326 0.000 0.000) 7.326 13.628 ( 8.131 0.000 0.000) 8.131 ======================= Grid point 16 (11/65) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -17.480 15.697 0.000) 23.494 1.914 ( -16.779 14.615 0.000) 22.251 2.395 ( 35.379 -2.271 0.000) 35.452 2.623 ( 14.878 -4.792 0.000) 15.631 3.000 ( 8.828 -5.130 0.000) 10.211 3.040 ( -1.027 -6.822 0.000) 6.899 3.101 ( 1.444 2.647 0.000) 3.015 3.261 ( -10.815 -2.137 0.000) 11.024 3.302 ( -3.417 1.873 0.000) 3.897 3.420 ( -0.178 -1.707 0.000) 1.717 3.551 ( -15.367 2.324 0.000) 15.542 3.558 ( -14.432 24.863 0.000) 28.748 3.745 ( 0.446 2.801 0.000) 2.836 3.878 ( 20.651 -6.769 0.000) 21.732 4.128 ( 6.991 4.537 0.000) 8.334 4.251 ( 2.082 -6.643 0.000) 6.962 4.277 ( -7.324 -0.223 0.000) 7.327 4.294 ( 0.758 1.033 0.000) 1.281 4.361 ( -5.126 -4.431 0.000) 6.776 4.523 ( 5.107 -3.492 0.000) 6.187 4.580 ( 3.045 3.321 0.000) 4.506 4.666 ( -0.294 0.483 0.000) 0.566 4.684 ( 13.130 -3.040 0.000) 13.478 4.761 ( -3.293 0.142 0.000) 3.296 4.797 ( -0.153 1.573 0.000) 1.581 4.819 ( -2.816 -0.489 0.000) 2.858 5.113 ( 3.281 -22.503 0.000) 22.741 5.209 ( -8.637 -0.679 0.000) 8.663 5.337 ( 1.983 9.991 0.000) 10.185 5.483 ( -0.768 13.541 0.000) 13.562 5.598 ( 8.289 -3.358 0.000) 8.943 5.665 ( 1.063 4.484 0.000) 4.609 5.682 ( 3.128 1.855 0.000) 3.637 5.732 ( 4.769 -1.468 0.000) 4.990 5.864 ( -1.004 -8.217 0.000) 8.278 6.161 ( -20.202 -1.470 0.000) 20.255 6.239 ( -8.190 0.259 0.000) 8.194 6.362 ( 5.383 0.297 0.000) 5.391 6.773 ( 9.650 -2.105 0.000) 9.877 6.830 ( -5.274 -0.149 0.000) 5.276 6.968 ( -0.443 -2.485 0.000) 2.524 7.113 ( -1.687 4.353 0.000) 4.668 7.145 ( 3.365 -1.631 0.000) 3.739 7.593 ( 9.207 2.907 0.000) 9.655 8.191 ( -3.010 -1.081 0.000) 3.198 8.751 ( 7.712 1.420 0.000) 7.842 8.912 ( -3.533 0.748 0.000) 3.611 8.987 ( -0.731 -1.166 0.000) 1.376 9.133 ( 0.220 -0.201 0.000) 0.298 9.285 ( 5.231 0.246 0.000) 5.237 9.523 ( -4.856 0.199 0.000) 4.860 9.530 ( -0.700 -0.064 0.000) 0.703 9.542 ( -4.772 -1.203 0.000) 4.922 10.033 ( -0.561 0.210 0.000) 0.599 10.089 ( 1.326 -0.174 0.000) 1.337 10.262 ( -3.336 0.693 0.000) 3.407 10.301 ( -5.846 -2.455 0.000) 6.341 10.396 ( 0.826 0.406 0.000) 0.921 10.558 ( -2.343 0.105 0.000) 2.346 10.737 ( 5.600 -0.695 0.000) 5.643 10.834 ( 5.394 -0.385 0.000) 5.408 11.259 ( -18.652 -0.052 0.000) 18.652 11.932 ( 2.003 4.386 0.000) 4.822 12.025 ( -8.223 -2.041 0.000) 8.472 12.406 ( -0.332 -0.020 0.000) 0.332 12.584 ( 7.990 6.790 0.000) 10.486 13.022 ( 2.359 -4.508 0.000) 5.088 13.203 ( -6.976 -0.508 0.000) 6.995 13.251 ( -7.205 -0.695 0.000) 7.239 13.449 ( 0.716 -0.661 0.000) 0.974 13.557 ( 3.923 -1.264 0.000) 4.122 13.735 ( 6.236 0.549 0.000) 6.261 ======================= Grid point 17 (12/65) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 0.000 23.966 0.000) 23.966 1.540 ( 0.000 24.157 0.000) 24.157 2.795 ( -0.000 -5.885 0.000) 5.885 2.833 ( 0.000 49.306 0.000) 49.306 2.886 ( -0.000 -3.499 0.000) 3.499 2.947 ( -0.000 -2.753 0.000) 2.753 3.136 ( -0.000 -5.477 0.000) 5.477 3.137 ( -0.000 -4.400 0.000) 4.400 3.236 ( 0.000 1.394 0.000) 1.394 3.315 ( -0.000 -12.345 0.000) 12.345 3.439 ( -0.000 -0.696 0.000) 0.696 3.472 ( -0.000 -2.940 0.000) 2.940 3.702 ( 0.000 2.054 0.000) 2.054 4.123 ( -0.000 -3.585 0.000) 3.585 4.204 ( 0.000 4.366 0.000) 4.366 4.210 ( -0.000 -1.990 0.000) 1.990 4.244 ( -0.000 -2.239 0.000) 2.239 4.307 ( -0.000 -0.110 0.000) 0.110 4.420 ( -0.000 -11.417 0.000) 11.417 4.549 ( 0.000 5.650 0.000) 5.650 4.610 ( -0.000 -3.735 0.000) 3.735 4.619 ( 0.000 0.633 0.000) 0.633 4.769 ( 0.000 1.753 0.000) 1.753 4.782 ( -0.000 -0.537 0.000) 0.537 4.808 ( -0.000 -4.930 0.000) 4.930 4.953 ( -0.000 -1.311 0.000) 1.311 5.073 ( -0.000 -3.794 0.000) 3.794 5.206 ( 0.000 13.035 0.000) 13.035 5.278 ( 0.000 15.675 0.000) 15.675 5.367 ( -0.000 -11.793 0.000) 11.793 5.601 ( 0.000 5.789 0.000) 5.789 5.664 ( 0.000 4.421 0.000) 4.421 5.828 ( -0.000 -18.259 0.000) 18.259 5.852 ( -0.000 -2.137 0.000) 2.137 5.894 ( -0.000 -1.703 0.000) 1.703 5.989 ( -0.000 -1.001 0.000) 1.001 6.166 ( 0.000 0.027 0.000) 0.027 6.412 ( -0.000 -1.442 0.000) 1.442 6.782 ( 0.000 0.159 0.000) 0.159 6.901 ( -0.000 -3.801 0.000) 3.801 6.979 ( -0.000 -2.954 0.000) 2.954 7.022 ( 0.000 8.101 0.000) 8.101 7.199 ( -0.000 -2.957 0.000) 2.957 7.614 ( 0.000 5.070 0.000) 5.070 8.186 ( -0.000 -1.667 0.000) 1.667 8.806 ( -0.000 -0.789 0.000) 0.789 8.859 ( 0.000 4.469 0.000) 4.469 9.002 ( -0.000 -2.041 0.000) 2.041 9.136 ( -0.000 -0.211 0.000) 0.211 9.331 ( 0.000 1.209 0.000) 1.209 9.448 ( -0.000 -1.284 0.000) 1.284 9.536 ( -0.000 -1.042 0.000) 1.042 9.551 ( -0.000 -1.294 0.000) 1.294 10.026 ( 0.000 0.344 0.000) 0.344 10.098 ( 0.000 0.060 0.000) 0.060 10.170 ( 0.000 0.881 0.000) 0.881 10.276 ( -0.000 -0.699 0.000) 0.699 10.394 ( 0.000 0.767 0.000) 0.767 10.539 ( 0.000 0.143 0.000) 0.143 10.883 ( -0.000 -0.579 0.000) 0.579 10.885 ( 0.000 0.158 0.000) 0.158 11.039 ( 0.000 0.610 0.000) 0.610 11.873 ( 0.000 4.548 0.000) 4.548 11.994 ( -0.000 -0.646 0.000) 0.646 12.404 ( -0.000 -0.147 0.000) 0.147 12.553 ( 0.000 9.311 0.000) 9.311 13.075 ( -0.000 -0.959 0.000) 0.959 13.191 ( -0.000 -1.911 0.000) 1.911 13.209 ( -0.000 -5.930 0.000) 5.930 13.471 ( -0.000 -1.694 0.000) 1.694 13.607 ( -0.000 -2.077 0.000) 2.077 13.778 ( 0.000 0.464 0.000) 0.464 ======================= Grid point 23 (13/65) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -0.000 -0.000 0.000) 0.000 1.883 ( -0.000 -0.000 0.000) 0.000 2.704 ( -0.000 -0.000 0.000) 0.000 2.862 ( -0.000 -0.000 0.000) 0.000 2.919 ( -0.000 -0.000 0.000) 0.000 2.985 ( -0.000 -0.000 0.000) 0.000 3.041 ( -0.000 -0.000 0.000) 0.000 3.101 ( -0.000 -0.000 0.000) 0.000 3.286 ( -0.000 -0.000 0.000) 0.000 3.412 ( -0.000 -0.000 0.000) 0.000 3.486 ( -0.000 -0.000 0.000) 0.000 3.681 ( -0.000 -0.000 0.000) 0.000 3.730 ( -0.000 -0.000 0.000) 0.000 4.069 ( -0.000 -0.000 0.000) 0.000 4.175 ( -0.000 -0.000 0.000) 0.000 4.213 ( -0.000 -0.000 0.000) 0.000 4.247 ( -0.000 -0.000 0.000) 0.000 4.258 ( -0.000 -0.000 0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 4.544 ( -0.000 -0.000 0.000) 0.000 4.600 ( -0.000 -0.000 0.000) 0.000 4.684 ( -0.000 -0.000 0.000) 0.000 4.707 ( 0.000 0.000 0.000) 0.000 4.804 ( -0.000 -0.000 0.000) 0.000 4.806 ( -0.000 -0.000 0.000) 0.000 4.917 ( -0.000 -0.000 0.000) 0.000 4.961 ( -0.000 -0.000 0.000) 0.000 5.002 ( -0.000 -0.000 0.000) 0.000 5.417 ( 0.000 0.000 0.000) 0.000 5.606 ( 0.000 0.000 0.000) 0.000 5.639 ( -0.000 -0.000 0.000) 0.000 5.721 ( -0.000 -0.000 0.000) 0.000 5.731 ( -0.000 -0.000 0.000) 0.000 5.737 ( 0.000 0.000 0.000) 0.000 5.769 ( -0.000 -0.000 0.000) 0.000 5.992 ( -0.000 -0.000 0.000) 0.000 6.167 ( -0.000 -0.000 0.000) 0.000 6.414 ( -0.000 -0.000 0.000) 0.000 6.784 ( -0.000 -0.000 0.000) 0.000 6.845 ( -0.000 -0.000 0.000) 0.000 6.936 ( -0.000 -0.000 0.000) 0.000 7.128 ( -0.000 -0.000 0.000) 0.000 7.161 ( -0.000 -0.000 0.000) 0.000 7.682 ( -0.000 -0.000 0.000) 0.000 8.162 ( -0.000 -0.000 0.000) 0.000 8.795 ( -0.000 -0.000 0.000) 0.000 8.917 ( -0.000 -0.000 0.000) 0.000 8.974 ( -0.000 -0.000 0.000) 0.000 9.133 ( -0.000 -0.000 0.000) 0.000 9.348 ( -0.000 -0.000 0.000) 0.000 9.431 ( -0.000 -0.000 0.000) 0.000 9.521 ( -0.000 -0.000 0.000) 0.000 9.534 ( -0.000 -0.000 0.000) 0.000 10.030 ( -0.000 -0.000 0.000) 0.000 10.099 ( -0.000 -0.000 0.000) 0.000 10.181 ( -0.000 -0.000 0.000) 0.000 10.267 ( -0.000 -0.000 0.000) 0.000 10.404 ( -0.000 -0.000 0.000) 0.000 10.541 ( -0.000 -0.000 0.000) 0.000 10.876 ( -0.000 -0.000 0.000) 0.000 10.887 ( -0.000 -0.000 0.000) 0.000 11.047 ( -0.000 -0.000 0.000) 0.000 11.922 ( -0.000 -0.000 0.000) 0.000 11.996 ( -0.000 -0.000 0.000) 0.000 12.402 ( -0.000 -0.000 0.000) 0.000 12.688 ( -0.000 -0.000 0.000) 0.000 13.037 ( -0.000 -0.000 0.000) 0.000 13.120 ( -0.000 -0.000 0.000) 0.000 13.191 ( -0.000 -0.000 0.000) 0.000 13.448 ( -0.000 -0.000 0.000) 0.000 13.579 ( -0.000 -0.000 0.000) 0.000 13.784 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 39 (14/65) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 0.000 0.000 34.878) 34.878 0.864 ( 0.000 0.000 43.427) 43.427 1.165 ( 0.000 0.000 59.289) 59.289 3.022 ( 0.000 0.000 0.355) 0.355 3.130 ( 0.000 0.000 -0.383) 0.383 3.153 ( 0.000 0.000 0.845) 0.845 3.218 ( 0.000 0.000 0.733) 0.733 3.309 ( 0.000 0.000 6.667) 6.667 3.353 ( 0.000 0.000 1.085) 1.085 3.467 ( 0.000 0.000 5.046) 5.046 3.503 ( 0.000 0.000 1.190) 1.190 3.825 ( 0.000 0.000 -6.664) 6.664 3.932 ( 0.000 0.000 -7.514) 7.514 3.943 ( 0.000 0.000 0.622) 0.622 4.084 ( 0.000 0.000 -0.176) 0.176 4.176 ( 0.000 0.000 -1.700) 1.700 4.304 ( 0.000 0.000 -0.129) 0.129 4.383 ( 0.000 0.000 -1.634) 1.634 4.479 ( 0.000 0.000 0.221) 0.221 4.516 ( 0.000 0.000 -2.559) 2.559 4.581 ( 0.000 0.000 -1.225) 1.225 4.618 ( 0.000 0.000 2.243) 2.243 4.682 ( 0.000 0.000 -3.322) 3.322 4.786 ( 0.000 0.000 -13.134) 13.134 4.855 ( 0.000 0.000 -7.375) 7.375 4.884 ( 0.000 0.000 -1.948) 1.948 5.205 ( 0.000 0.000 6.491) 6.491 5.261 ( 0.000 0.000 2.933) 2.933 5.295 ( 0.000 0.000 2.846) 2.846 5.346 ( 0.000 0.000 -8.213) 8.213 5.416 ( 0.000 0.000 -3.908) 3.908 5.598 ( 0.000 0.000 3.948) 3.948 5.631 ( 0.000 0.000 1.704) 1.704 5.873 ( 0.000 0.000 2.788) 2.788 5.890 ( 0.000 0.000 5.834) 5.834 5.991 ( 0.000 0.000 0.285) 0.285 6.073 ( 0.000 0.000 4.510) 4.510 6.298 ( 0.000 0.000 12.461) 12.461 6.509 ( 0.000 0.000 -19.843) 19.843 6.583 ( 0.000 0.000 -4.703) 4.703 7.057 ( 0.000 0.000 -6.295) 6.295 7.179 ( 0.000 0.000 9.171) 9.171 7.340 ( 0.000 0.000 1.906) 1.906 7.458 ( 0.000 0.000 7.251) 7.251 8.269 ( 0.000 0.000 2.386) 2.386 8.664 ( 0.000 0.000 2.398) 2.398 8.803 ( 0.000 0.000 -2.907) 2.907 9.163 ( 0.000 0.000 6.852) 6.852 9.176 ( 0.000 0.000 3.298) 3.298 9.298 ( 0.000 0.000 2.506) 2.506 9.393 ( 0.000 0.000 -4.777) 4.777 9.621 ( 0.000 0.000 2.035) 2.035 9.635 ( 0.000 0.000 8.852) 8.852 10.119 ( 0.000 0.000 0.464) 0.464 10.133 ( 0.000 0.000 1.587) 1.587 10.321 ( 0.000 0.000 3.131) 3.131 10.369 ( 0.000 0.000 1.778) 1.778 10.541 ( 0.000 0.000 0.743) 0.743 10.816 ( 0.000 0.000 -3.974) 3.974 10.970 ( 0.000 0.000 -3.490) 3.490 10.981 ( 0.000 0.000 5.121) 5.121 11.234 ( 0.000 0.000 5.832) 5.832 11.681 ( 0.000 0.000 2.555) 2.555 12.194 ( 0.000 0.000 -0.863) 0.863 12.373 ( 0.000 0.000 -3.443) 3.443 12.627 ( 0.000 0.000 1.645) 1.645 12.946 ( 0.000 0.000 -8.192) 8.192 13.303 ( 0.000 0.000 -1.365) 1.365 13.325 ( 0.000 0.000 -5.681) 5.681 13.372 ( 0.000 0.000 -5.139) 5.139 13.583 ( 0.000 0.000 -4.620) 4.620 13.651 ( 0.000 0.000 -3.959) 3.959 ======================= Grid point 40 (15/65) ======================= q-point: ( 0.17 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 16.541 -19.896 23.736) 35.112 0.988 ( 11.481 -15.163 31.279) 36.608 1.686 ( 36.729 -20.408 43.823) 60.712 2.848 ( -16.599 9.186 1.359) 19.020 3.051 ( -4.628 7.023 3.778) 9.221 3.149 ( 1.143 -1.179 -0.124) 1.647 3.161 ( -0.912 -0.528 1.770) 2.060 3.277 ( -7.388 -0.817 -1.621) 7.608 3.426 ( -0.330 -0.580 4.301) 4.353 3.541 ( 1.439 -2.830 0.673) 3.246 3.573 ( 17.840 3.856 3.685) 18.621 3.712 ( -14.505 -5.832 -2.864) 15.894 3.850 ( -1.928 6.443 1.005) 6.800 3.958 ( 5.979 3.828 -3.717) 8.013 4.110 ( -0.920 -5.677 0.798) 5.806 4.227 ( 2.335 3.418 -3.822) 5.634 4.282 ( -0.605 0.204 -1.179) 1.341 4.384 ( -1.674 10.247 4.137) 11.176 4.437 ( 4.981 -2.333 -1.727) 5.764 4.521 ( -2.605 -5.267 -3.008) 6.601 4.607 ( -1.064 -1.218 -5.413) 5.650 4.668 ( 1.209 -1.209 -1.588) 2.333 4.697 ( 1.893 -0.840 -0.358) 2.101 4.717 ( -2.686 0.479 -4.508) 5.270 4.843 ( -0.035 4.021 -5.269) 6.628 4.897 ( 2.883 0.458 -6.758) 7.362 5.086 ( -1.790 10.553 3.139) 11.154 5.186 ( -4.634 3.934 3.496) 7.012 5.292 ( -3.538 5.053 3.608) 7.146 5.399 ( 1.036 -4.561 -3.056) 5.587 5.426 ( 3.425 -3.602 -0.477) 4.993 5.533 ( -0.315 1.210 4.137) 4.322 5.629 ( -12.468 -4.902 10.260) 16.875 5.781 ( -8.629 -11.153 -9.368) 16.930 5.993 ( -2.052 -3.573 -2.496) 4.817 6.066 ( -3.433 -1.927 0.739) 4.006 6.128 ( 12.225 -1.182 -3.838) 12.868 6.434 ( 14.295 -1.168 9.175) 17.026 6.557 ( 4.478 -0.475 -18.772) 19.304 6.656 ( 5.299 -5.354 -2.637) 7.981 6.932 ( -12.152 -0.313 -1.778) 12.286 7.232 ( 3.827 0.869 6.184) 7.324 7.315 ( -1.944 1.326 3.069) 3.868 7.424 ( -7.520 -3.757 8.132) 11.696 8.290 ( 3.530 0.909 1.948) 4.134 8.574 ( -8.534 -0.924 0.572) 8.603 8.881 ( 7.232 1.167 -2.161) 7.638 9.135 ( -4.138 0.399 1.395) 4.385 9.174 ( 0.662 -0.101 6.480) 6.515 9.264 ( -2.626 -0.361 2.791) 3.849 9.480 ( 8.341 -0.266 -1.316) 8.448 9.616 ( -0.054 0.799 2.754) 2.868 9.643 ( 1.656 0.176 6.753) 6.956 10.098 ( -2.044 -0.206 3.909) 4.416 10.133 ( -0.384 -0.170 2.347) 2.385 10.329 ( 1.324 0.437 3.246) 3.533 10.379 ( 0.406 -0.397 1.901) 1.984 10.540 ( -19.358 0.871 1.543) 19.439 10.558 ( 1.966 -0.091 0.922) 2.173 10.872 ( -6.672 0.334 1.536) 6.854 11.264 ( 18.433 0.106 3.333) 18.732 11.413 ( 33.698 21.363 -8.071) 40.707 11.652 ( -6.752 -3.857 2.248) 8.094 12.149 ( -9.159 -3.666 -1.439) 9.970 12.371 ( -0.083 7.409 3.547) 8.214 12.378 ( 0.543 10.554 6.150) 12.227 13.022 ( 5.492 -2.809 -7.528) 9.732 13.274 ( -1.820 2.973 -5.870) 6.827 13.353 ( -4.780 -5.699 -4.949) 8.934 13.388 ( 1.419 0.349 -4.842) 5.058 13.569 ( -4.080 -1.644 -5.535) 7.070 13.625 ( -2.904 0.908 -3.501) 4.638 ======================= Grid point 41 (16/65) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 17.237 -20.771 17.562) 32.202 1.529 ( 27.577 -18.462 8.414) 34.236 2.429 ( -16.073 15.491 6.571) 23.270 2.525 ( 35.392 -23.060 30.889) 52.330 2.723 ( -21.503 13.544 -1.401) 25.452 3.162 ( 1.125 0.151 2.337) 2.598 3.211 ( 0.825 -2.334 1.028) 2.681 3.217 ( -0.897 -2.645 0.051) 2.794 3.401 ( -3.892 -0.250 4.040) 5.616 3.530 ( -5.367 -5.320 1.797) 7.767 3.673 ( -6.242 -9.495 2.253) 11.584 3.746 ( 0.384 8.096 1.841) 8.311 3.857 ( 20.172 0.488 3.003) 20.400 3.912 ( 1.787 10.732 1.539) 10.988 4.100 ( -11.563 12.644 6.252) 18.239 4.209 ( 2.031 -5.075 -2.468) 5.997 4.256 ( 3.019 -0.909 -2.621) 4.100 4.339 ( -0.752 -1.759 -0.156) 1.919 4.434 ( -7.013 2.221 -0.174) 7.358 4.532 ( -4.363 -0.200 -4.836) 6.516 4.587 ( -1.887 -0.746 -2.759) 3.425 4.599 ( -3.872 0.187 -4.109) 5.648 4.667 ( -2.468 -2.460 -3.684) 5.071 4.747 ( -2.375 0.888 -2.210) 3.364 4.787 ( 1.624 6.252 -9.760) 11.704 4.885 ( -1.574 5.630 -2.827) 6.494 5.031 ( 4.682 0.655 3.164) 5.688 5.099 ( 3.523 -0.364 3.691) 5.115 5.241 ( -0.196 -2.523 3.498) 4.317 5.450 ( -0.091 -2.279 -0.294) 2.300 5.519 ( 1.784 -3.043 -1.315) 3.765 5.556 ( -3.473 -6.276 3.242) 7.872 5.596 ( 1.276 -0.526 5.023) 5.209 5.674 ( -7.747 5.790 -3.620) 10.327 6.016 ( -1.053 -3.460 -5.269) 6.391 6.047 ( -1.148 -0.718 -3.290) 3.558 6.302 ( 12.058 0.352 -4.811) 12.987 6.603 ( -0.897 -0.502 -10.175) 10.227 6.625 ( 7.016 -2.427 -6.445) 9.831 6.762 ( -8.819 0.001 -6.992) 11.255 6.854 ( 12.223 -3.914 4.258) 13.522 7.224 ( -3.434 2.347 5.112) 6.591 7.281 ( -0.000 0.808 7.693) 7.735 7.343 ( -8.961 -3.571 9.626) 13.627 8.340 ( 5.598 2.057 0.897) 6.031 8.473 ( -8.120 -2.460 -0.276) 8.489 8.955 ( 5.454 1.769 -2.365) 6.202 9.064 ( -5.165 -0.525 -1.365) 5.368 9.190 ( 1.842 0.401 6.907) 7.160 9.238 ( -2.027 -0.578 4.773) 5.218 9.570 ( 1.835 -0.952 5.133) 5.533 9.602 ( 0.041 1.245 4.073) 4.259 9.726 ( 11.678 0.716 -0.197) 11.701 10.064 ( -4.427 -0.453 2.315) 5.016 10.129 ( 0.011 0.064 4.150) 4.150 10.262 ( -14.253 0.556 4.148) 14.855 10.358 ( 0.683 -0.040 3.088) 3.163 10.385 ( -0.600 -0.465 2.797) 2.898 10.606 ( 4.179 -0.223 1.258) 4.370 10.775 ( -6.173 0.487 0.897) 6.257 11.461 ( 17.181 10.959 6.712) 21.456 11.582 ( -3.891 -3.905 -1.188) 5.639 11.628 ( 17.975 8.121 -6.593) 20.797 12.025 ( -14.971 -4.835 -2.579) 15.942 12.303 ( 6.121 4.963 5.341) 9.520 12.373 ( -1.011 -0.547 -1.937) 2.252 13.140 ( 3.412 -3.801 -9.352) 10.655 13.212 ( 0.796 5.007 -6.869) 8.538 13.340 ( -2.171 -3.083 -1.219) 3.963 13.402 ( 2.868 1.752 -4.392) 5.531 13.508 ( -6.505 -1.559 -4.767) 8.214 13.547 ( -5.183 1.961 -2.259) 5.984 ======================= Grid point 42 (17/65) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 17.180 -19.263 10.786) 27.974 1.947 ( -17.180 19.263 10.786) 27.974 2.160 ( 21.578 -13.096 0.643) 25.249 2.160 ( -21.578 13.096 0.643) 25.249 3.148 ( 4.015 -5.348 6.650) 9.431 3.148 ( -4.015 5.348 6.650) 9.431 3.278 ( -6.486 2.385 7.329) 10.074 3.278 ( 6.486 -2.385 7.329) 10.074 3.383 ( 8.083 -5.727 10.912) 14.738 3.383 ( -8.083 5.727 10.912) 14.738 3.681 ( -7.484 -8.561 1.654) 11.491 3.681 ( 7.484 8.561 1.654) 11.491 3.825 ( -2.241 -5.234 1.727) 5.950 3.825 ( 2.241 5.234 1.727) 5.950 4.150 ( -13.777 2.434 1.184) 14.040 4.150 ( 13.777 -2.434 1.184) 14.040 4.318 ( -0.723 -1.492 -0.898) 1.885 4.318 ( 0.723 1.492 -0.898) 1.885 4.405 ( 5.360 -3.422 -1.991) 6.664 4.405 ( -5.360 3.422 -1.991) 6.664 4.582 ( -1.731 -1.827 -3.795) 4.554 4.582 ( 1.731 1.827 -3.795) 4.554 4.699 ( -2.586 -4.168 -6.157) 7.872 4.699 ( 2.586 4.168 -6.157) 7.872 4.787 ( -0.515 -1.710 -5.785) 6.054 4.787 ( 0.515 1.710 -5.785) 6.054 5.114 ( -3.119 -3.955 4.367) 6.666 5.114 ( 3.119 3.955 4.367) 6.666 5.379 ( 7.099 -7.764 -2.138) 10.735 5.379 ( -7.099 7.764 -2.138) 10.735 5.531 ( -2.444 -5.076 2.388) 6.119 5.531 ( 2.444 5.076 2.388) 6.119 5.609 ( -1.296 -3.208 1.866) 3.931 5.609 ( 1.296 3.208 1.866) 3.931 6.039 ( -2.827 -3.525 -5.459) 7.086 6.039 ( 2.827 3.525 -5.459) 7.086 6.481 ( -13.294 -0.777 -3.261) 13.710 6.481 ( 13.294 0.777 -3.261) 13.710 6.705 ( 0.264 -1.867 -14.074) 14.199 6.705 ( -0.264 1.867 -14.074) 14.199 7.078 ( -11.544 0.372 6.054) 13.041 7.078 ( 11.544 -0.372 6.054) 13.041 7.286 ( -3.373 -2.107 10.251) 10.995 7.286 ( 3.373 2.107 10.251) 10.995 8.399 ( -6.827 -2.871 -0.061) 7.407 8.399 ( 6.827 2.871 -0.061) 7.407 9.005 ( -4.665 -1.575 -2.259) 5.417 9.005 ( 4.665 1.575 -2.259) 5.417 9.215 ( -2.173 -0.638 6.183) 6.585 9.215 ( 2.173 0.638 6.183) 6.585 9.589 ( -0.251 -1.222 5.380) 5.522 9.589 ( 0.251 1.222 5.380) 5.522 9.922 ( -14.797 -0.581 -1.796) 14.917 9.922 ( 14.797 0.581 -1.796) 14.917 10.141 ( -2.510 -0.094 6.472) 6.943 10.141 ( 2.510 0.094 6.472) 6.943 10.375 ( -1.375 -0.354 3.244) 3.541 10.375 ( 1.375 0.354 3.244) 3.541 10.682 ( -5.648 0.430 1.325) 5.817 10.682 ( 5.648 -0.430 1.325) 5.817 11.533 ( -15.224 -13.567 2.542) 20.550 11.533 ( 15.224 13.567 2.542) 20.550 11.840 ( -19.301 -5.844 -4.435) 20.649 11.840 ( 19.301 5.844 -4.435) 20.649 12.349 ( -4.139 -1.719 0.273) 4.490 12.349 ( 4.139 1.719 0.273) 4.490 13.183 ( -4.418 -5.864 -8.787) 11.451 13.183 ( 4.418 5.864 -8.787) 11.451 13.405 ( -4.412 0.552 -2.615) 5.159 13.405 ( 4.412 -0.552 -2.615) 5.159 13.457 ( -2.269 -2.317 -2.292) 3.971 13.457 ( 2.269 2.317 -2.292) 3.971 ======================= Grid point 47 (18/65) ======================= q-point: ( 0.17 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 26.704 0.000 26.209) 37.416 1.287 ( 34.474 0.000 12.552) 36.688 2.184 ( 44.793 0.000 35.646) 57.246 2.756 ( -7.090 -0.000 0.341) 7.098 2.973 ( -24.723 -0.000 -4.001) 25.045 3.087 ( -1.841 -0.000 3.371) 3.841 3.153 ( 0.595 0.000 3.451) 3.502 3.170 ( 2.666 0.000 -0.026) 2.666 3.354 ( -19.033 -0.000 5.927) 19.934 3.438 ( -0.070 -0.000 2.867) 2.868 3.519 ( -3.110 -0.000 -0.547) 3.158 3.899 ( 18.554 0.000 2.022) 18.663 3.951 ( 5.040 0.000 -2.456) 5.606 4.016 ( -3.752 -0.000 1.522) 4.049 4.033 ( 3.902 0.000 0.906) 4.006 4.260 ( -0.314 -0.000 -5.394) 5.403 4.278 ( -1.277 -0.000 0.912) 1.569 4.375 ( -4.263 -0.000 -4.055) 5.883 4.431 ( -7.315 -0.000 -0.965) 7.379 4.510 ( 1.494 0.000 -0.590) 1.606 4.581 ( -1.576 -0.000 -6.013) 6.216 4.633 ( -8.498 -0.000 -1.683) 8.663 4.633 ( -1.681 -0.000 -2.536) 3.042 4.752 ( 3.011 0.000 -2.768) 4.090 4.876 ( -1.857 -0.000 -11.950) 12.094 4.915 ( 0.615 0.000 -0.277) 0.674 5.148 ( -12.642 -0.000 6.857) 14.381 5.173 ( 1.832 0.000 1.852) 2.605 5.215 ( 1.259 0.000 6.069) 6.198 5.370 ( 0.756 0.000 1.008) 1.260 5.454 ( 2.629 0.000 -0.493) 2.675 5.481 ( 0.979 0.000 2.702) 2.874 5.585 ( 2.887 0.000 3.057) 4.205 5.676 ( 2.244 0.000 2.206) 3.147 5.926 ( -2.835 -0.000 -1.689) 3.300 6.055 ( 1.111 0.000 -3.504) 3.676 6.293 ( 11.762 0.000 -0.889) 11.796 6.567 ( 5.215 0.000 -9.626) 10.948 6.593 ( -1.585 -0.000 -11.485) 11.594 6.755 ( -9.592 -0.000 -8.625) 12.900 6.812 ( 17.582 0.000 8.129) 19.370 7.264 ( -7.582 -0.000 6.012) 9.676 7.277 ( -1.937 -0.000 9.632) 9.825 7.302 ( -0.648 -0.000 5.296) 5.335 8.368 ( 6.128 0.000 0.853) 6.187 8.444 ( -8.206 -0.000 0.614) 8.229 8.983 ( 5.588 0.000 -2.362) 6.066 9.056 ( -5.858 -0.000 -1.724) 6.106 9.196 ( 1.886 0.000 6.941) 7.193 9.227 ( -2.420 -0.000 5.349) 5.871 9.557 ( 1.783 0.000 5.176) 5.475 9.620 ( -0.077 -0.000 3.657) 3.658 9.735 ( 11.526 0.000 0.049) 11.526 10.058 ( -4.460 -0.000 2.341) 5.037 10.130 ( 0.114 0.000 3.779) 3.781 10.270 ( -16.117 -0.000 3.897) 16.581 10.356 ( 1.894 0.000 3.070) 3.607 10.378 ( -0.505 -0.000 3.096) 3.137 10.603 ( 4.046 0.000 1.357) 4.267 10.781 ( -6.276 -0.000 0.715) 6.316 11.468 ( -14.626 -0.000 1.911) 14.750 11.523 ( 16.751 0.000 4.369) 17.312 11.922 ( 19.869 0.000 -19.145) 27.592 11.964 ( -13.048 -0.000 -0.927) 13.081 12.364 ( -1.497 -0.000 -2.341) 2.779 12.480 ( -2.244 -0.000 5.102) 5.574 13.029 ( -1.578 -0.000 -10.296) 10.416 13.263 ( 2.995 0.000 2.553) 3.936 13.285 ( 0.255 0.000 -6.626) 6.630 13.432 ( 2.278 0.000 -5.263) 5.735 13.492 ( -5.923 -0.000 -4.392) 7.374 13.574 ( -4.687 -0.000 -2.776) 5.447 ======================= Grid point 48 (19/65) ======================= q-point: ( 0.33 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 29.261 -7.091 20.272) 36.297 1.852 ( 34.580 -7.006 3.667) 35.472 2.457 ( -18.155 17.405 2.366) 25.262 2.591 ( -13.186 16.640 -1.535) 21.287 2.881 ( 36.115 -9.911 22.091) 43.481 3.102 ( -0.198 -7.827 7.328) 10.724 3.174 ( 1.116 -1.219 4.814) 5.090 3.203 ( -8.692 -10.785 8.212) 16.103 3.241 ( 0.974 -4.353 2.094) 4.928 3.440 ( -4.362 0.650 -0.282) 4.419 3.462 ( -3.408 -3.755 2.062) 5.474 3.901 ( -0.241 8.809 0.508) 8.827 3.960 ( -2.939 4.140 2.828) 5.812 4.056 ( 0.846 5.543 3.640) 6.686 4.156 ( -0.900 4.332 2.203) 4.943 4.186 ( 4.594 0.442 -0.623) 4.657 4.254 ( -12.261 -0.206 2.876) 12.596 4.299 ( 4.428 -2.796 -2.848) 5.961 4.355 ( -0.599 -2.577 -5.358) 5.976 4.484 ( -6.402 2.079 -1.824) 6.974 4.502 ( -3.881 0.705 -2.216) 4.525 4.572 ( -0.466 -2.203 -4.755) 5.262 4.612 ( -1.195 0.271 -2.206) 2.523 4.758 ( -0.809 2.223 -3.976) 4.627 4.845 ( -0.388 0.982 -7.923) 7.993 4.888 ( -4.171 1.674 -2.315) 5.056 5.036 ( -0.180 -8.246 2.671) 8.670 5.194 ( 3.780 2.451 1.845) 4.868 5.263 ( 4.245 4.782 3.442) 7.262 5.422 ( 2.162 -2.875 1.371) 3.850 5.475 ( 0.172 1.264 -1.402) 1.895 5.535 ( 3.928 -1.694 -0.459) 4.303 5.623 ( 1.199 1.309 0.522) 1.850 5.694 ( 1.673 1.904 3.002) 3.929 5.920 ( -2.386 -4.833 -1.420) 5.573 6.086 ( 3.586 0.661 -6.971) 7.867 6.443 ( -16.019 -1.450 -7.576) 17.779 6.473 ( 11.494 -0.865 0.709) 11.549 6.634 ( 2.185 -2.528 -15.165) 15.529 6.717 ( -0.468 -0.308 -11.155) 11.169 7.040 ( 9.769 -0.277 7.329) 12.216 7.105 ( -9.492 -0.728 7.926) 12.388 7.273 ( -0.291 0.979 7.830) 7.896 7.331 ( 6.058 0.961 7.802) 9.925 8.345 ( -6.435 -1.208 0.719) 6.587 8.460 ( 7.623 1.522 -0.743) 7.809 8.977 ( -5.299 -0.598 -2.731) 5.991 9.045 ( 4.226 1.261 -2.239) 4.946 9.193 ( -2.657 -0.791 6.956) 7.488 9.224 ( 1.896 0.139 6.248) 6.531 9.565 ( -0.378 -0.581 5.294) 5.339 9.615 ( -0.115 0.649 5.110) 5.152 9.911 ( -14.918 -0.247 -1.836) 15.032 9.935 ( 14.745 0.337 -1.695) 14.846 10.138 ( -2.749 -0.083 6.880) 7.409 10.141 ( 1.991 -0.028 5.985) 6.308 10.367 ( -1.245 -0.238 3.819) 4.024 10.382 ( 1.587 0.129 2.787) 3.210 10.673 ( 5.408 -0.222 1.617) 5.649 10.691 ( -5.861 0.219 1.044) 5.957 11.252 ( -20.092 -6.592 2.359) 21.276 11.726 ( 11.638 2.515 3.726) 12.476 11.766 ( -14.817 -1.311 -0.498) 14.884 12.094 ( 14.910 9.397 -14.004) 22.511 12.320 ( -5.203 -0.705 -0.852) 5.319 12.429 ( 1.874 5.053 2.414) 5.905 13.011 ( -6.007 -6.773 -8.133) 12.170 13.284 ( 1.206 2.226 -8.625) 8.988 13.364 ( 7.449 -1.416 0.535) 7.602 13.397 ( -7.287 -0.733 -4.186) 8.436 13.444 ( -1.639 0.506 -4.964) 5.252 13.518 ( 1.057 1.619 -1.041) 2.196 ======================= Grid point 49 (20/65) ======================= q-point: (-0.50 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( -18.697 18.544 7.699) 27.436 2.118 ( 15.234 3.777 12.742) 20.217 2.128 ( 1.603 15.196 8.759) 17.613 2.423 ( 27.073 -8.868 1.787) 28.545 3.072 ( -8.329 1.563 12.147) 14.811 3.108 ( -8.046 2.698 7.843) 11.556 3.217 ( 0.094 -3.031 5.450) 6.237 3.308 ( -1.493 2.060 -0.224) 2.554 3.338 ( -0.038 -1.260 1.629) 2.060 3.484 ( -3.360 -6.484 0.927) 7.362 3.590 ( 21.850 -6.978 12.569) 26.155 3.684 ( -9.372 3.953 5.952) 11.786 3.853 ( 1.412 -1.405 1.566) 2.534 3.913 ( -21.716 3.698 4.077) 22.403 3.961 ( 7.157 8.665 3.155) 11.673 4.248 ( 3.293 -0.048 -0.923) 3.420 4.295 ( 1.092 -5.151 -1.079) 5.375 4.342 ( -4.850 0.111 -1.868) 5.199 4.396 ( 5.735 0.217 -3.205) 6.573 4.444 ( 3.182 -1.012 -1.599) 3.702 4.509 ( 1.740 -6.292 -5.133) 8.304 4.610 ( 1.461 -1.904 -1.349) 2.753 4.632 ( 1.784 -2.439 -2.316) 3.807 4.719 ( -0.464 0.317 -6.352) 6.377 4.782 ( -3.396 4.070 -2.666) 5.933 4.839 ( -1.008 -0.305 -5.402) 5.503 5.125 ( 2.410 8.291 1.377) 8.743 5.232 ( 2.280 6.558 1.456) 7.094 5.321 ( 3.392 -18.134 -0.255) 18.450 5.393 ( -4.056 7.619 -0.575) 8.651 5.478 ( 4.050 -0.094 -1.074) 4.191 5.589 ( 1.295 0.026 -1.929) 2.324 5.594 ( 0.493 2.587 -0.991) 2.814 5.703 ( 3.423 3.216 4.631) 6.596 5.957 ( -1.381 -5.215 -1.844) 5.701 6.130 ( 4.269 2.369 -8.446) 9.755 6.246 ( -13.815 -3.427 -9.545) 17.138 6.582 ( -0.667 -1.930 -12.389) 12.556 6.646 ( -10.889 -0.369 2.088) 11.094 6.740 ( 10.540 -1.377 -2.870) 11.011 6.959 ( -4.477 2.919 -2.459) 5.883 7.169 ( 2.349 -2.351 8.274) 8.917 7.258 ( 0.061 0.279 8.483) 8.488 7.443 ( 11.705 3.646 6.935) 14.085 8.284 ( -4.810 -2.021 1.208) 5.355 8.549 ( 8.497 2.950 -2.165) 9.252 8.915 ( -5.172 -1.276 -3.001) 6.114 9.084 ( 3.622 1.231 0.072) 3.826 9.172 ( -1.777 -1.141 6.640) 6.968 9.248 ( 1.752 0.216 4.517) 4.850 9.568 ( -0.619 -1.031 3.853) 4.036 9.598 ( -1.579 0.855 5.530) 5.814 9.706 ( -12.216 -0.695 -0.518) 12.247 10.077 ( 4.298 0.573 2.399) 4.956 10.126 ( 0.133 -0.198 4.768) 4.774 10.248 ( 12.284 -0.444 4.197) 12.989 10.353 ( -0.484 -0.489 3.609) 3.674 10.396 ( 0.807 0.394 2.263) 2.435 10.612 ( -4.430 0.234 1.048) 4.558 10.761 ( 5.830 -0.527 1.265) 5.989 11.058 ( -22.819 -12.455 4.861) 26.447 11.532 ( -18.007 -0.781 -0.305) 18.027 11.812 ( 7.371 6.830 2.392) 10.329 12.176 ( 6.287 4.553 -4.242) 8.846 12.251 ( -0.805 1.279 -2.299) 2.751 12.407 ( 1.339 2.917 -0.252) 3.220 13.039 ( -1.934 -7.374 -6.368) 9.934 13.226 ( -5.883 2.527 -8.956) 11.009 13.315 ( -5.916 -2.564 -4.998) 8.159 13.406 ( 0.050 0.492 -2.581) 2.628 13.493 ( 6.336 -1.942 -0.810) 6.676 13.568 ( 7.401 2.538 -3.464) 8.556 ======================= Grid point 50 (21/65) ======================= q-point: (-0.33 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( -8.969 22.902 18.676) 30.882 1.614 ( -11.312 27.778 16.951) 34.452 2.485 ( -16.102 35.975 22.670) 45.468 2.621 ( 24.515 -4.272 8.670) 26.351 2.844 ( 13.483 -8.666 3.748) 16.460 3.124 ( -0.307 -3.540 -0.177) 3.558 3.216 ( -1.897 3.088 -0.165) 3.628 3.250 ( 0.943 -0.291 3.608) 3.741 3.403 ( -3.202 -4.818 4.957) 7.618 3.524 ( -19.271 1.684 4.281) 19.813 3.548 ( -3.472 -11.407 1.428) 12.009 3.664 ( -0.605 -0.212 2.452) 2.535 3.681 ( -4.367 -7.274 4.164) 9.451 3.933 ( 8.922 5.269 -2.169) 10.586 4.148 ( 7.082 -4.126 3.613) 8.957 4.217 ( -2.842 1.034 -3.428) 4.571 4.252 ( 1.047 1.983 -0.225) 2.253 4.407 ( 0.981 2.587 -1.504) 3.149 4.444 ( 0.280 -1.934 -1.414) 2.412 4.548 ( 2.306 -7.776 -3.103) 8.684 4.600 ( 0.086 -0.994 -1.800) 2.058 4.617 ( -2.266 1.893 -3.999) 4.971 4.699 ( 4.454 -1.967 -4.121) 6.379 4.750 ( 4.967 -2.523 -1.391) 5.742 4.787 ( 3.376 -5.002 -3.388) 6.920 4.863 ( 1.349 -2.963 -1.923) 3.781 4.986 ( -1.357 12.450 1.228) 12.584 5.143 ( -0.698 7.357 0.106) 7.391 5.254 ( -3.202 0.585 2.484) 4.094 5.456 ( -1.012 -2.647 0.676) 2.914 5.535 ( -3.108 2.106 -1.569) 4.069 5.556 ( -0.265 5.131 -3.085) 5.993 5.724 ( 10.665 -11.476 -12.527) 20.059 5.742 ( 8.343 3.181 5.798) 10.647 6.002 ( -0.580 -3.253 -2.011) 3.869 6.087 ( -7.290 -1.020 -3.429) 8.121 6.192 ( 4.617 2.631 -7.356) 9.075 6.453 ( -14.174 -0.669 8.584) 16.584 6.552 ( -4.822 -1.243 -18.538) 19.196 6.845 ( -0.805 7.350 -6.001) 9.522 6.934 ( 11.141 -0.182 2.488) 11.417 7.190 ( -3.512 -2.365 7.589) 8.690 7.277 ( 1.233 -1.449 5.291) 5.622 7.544 ( 8.918 4.959 6.380) 12.035 8.252 ( -3.019 -1.942 1.904) 4.063 8.634 ( 8.438 3.354 -2.663) 9.462 8.847 ( -6.376 -1.093 -2.745) 7.027 9.119 ( 1.263 -0.626 4.969) 5.165 9.175 ( 0.959 -0.192 4.429) 4.536 9.275 ( 2.936 0.415 1.764) 3.450 9.486 ( -9.536 0.166 -1.704) 9.688 9.586 ( -0.094 -1.422 2.806) 3.147 9.635 ( -0.786 -0.358 6.870) 6.924 10.107 ( 1.862 0.528 4.030) 4.471 10.137 ( 1.308 0.116 3.297) 3.549 10.313 ( -1.338 -0.667 3.984) 4.256 10.393 ( -0.494 0.523 1.554) 1.712 10.480 ( 8.887 -4.248 5.955) 11.510 10.561 ( -2.275 0.140 0.829) 2.425 10.846 ( 1.870 -3.515 3.515) 5.311 10.909 ( -14.615 -9.543 6.266) 18.546 11.266 ( -18.827 0.048 1.252) 18.869 11.803 ( 3.930 7.111 2.019) 8.372 12.138 ( -5.938 -4.290 6.330) 9.682 12.300 ( 8.682 6.135 -5.197) 11.833 12.392 ( 1.236 2.614 -1.405) 3.215 13.072 ( -6.122 0.742 -5.823) 8.482 13.151 ( 1.186 -5.161 -6.657) 8.507 13.284 ( -4.612 -4.760 -5.219) 8.436 13.429 ( 2.156 -0.537 -4.098) 4.662 13.588 ( 3.353 -1.796 -2.074) 4.333 13.638 ( 6.194 2.996 -6.183) 9.250 ======================= Grid point 51 (22/65) ======================= q-point: (-0.17 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 0.000 26.488 22.948) 35.046 1.192 ( 0.000 22.138 31.868) 38.802 1.804 ( 0.000 42.858 33.265) 54.253 2.948 ( -0.000 -4.813 1.330) 4.994 3.055 ( -0.000 -6.476 2.247) 6.855 3.149 ( -0.000 -2.665 3.172) 4.143 3.180 ( -0.000 -1.448 4.218) 4.460 3.200 ( 0.000 0.430 2.569) 2.605 3.317 ( -0.000 -3.577 1.793) 4.002 3.454 ( -0.000 -0.047 4.657) 4.657 3.623 ( 0.000 4.845 0.542) 4.876 3.694 ( -0.000 -13.772 2.136) 13.937 3.769 ( -0.000 -9.943 3.967) 10.705 3.996 ( 0.000 4.148 -6.475) 7.689 4.117 ( -0.000 -0.858 -3.255) 3.366 4.203 ( 0.000 3.577 -1.457) 3.863 4.307 ( -0.000 -0.172 -0.669) 0.691 4.367 ( 0.000 3.796 4.194) 5.657 4.380 ( 0.000 1.322 4.521) 4.710 4.599 ( 0.000 2.275 -2.922) 3.703 4.602 ( -0.000 -3.493 -6.262) 7.170 4.652 ( -0.000 -6.810 -9.860) 11.984 4.721 ( 0.000 11.690 -0.435) 11.699 4.808 ( -0.000 -3.862 -1.310) 4.079 4.810 ( 0.000 11.893 -0.552) 11.906 4.842 ( -0.000 -3.018 -5.087) 5.915 4.947 ( -0.000 -12.588 0.624) 12.603 5.183 ( -0.000 -3.993 0.123) 3.995 5.264 ( -0.000 -3.912 4.193) 5.734 5.440 ( 0.000 3.877 0.046) 3.877 5.469 ( 0.000 6.922 -4.679) 8.355 5.500 ( -0.000 -2.436 2.409) 3.426 5.867 ( -0.000 -0.459 1.552) 1.619 5.891 ( -0.000 -1.757 -10.780) 10.923 5.923 ( -0.000 -0.537 -2.053) 2.121 6.054 ( 0.000 2.554 2.260) 3.410 6.282 ( -0.000 -0.994 10.555) 10.602 6.285 ( 0.000 5.880 -14.290) 15.452 6.509 ( -0.000 -0.195 -19.130) 19.131 6.724 ( 0.000 9.364 -5.403) 10.811 7.064 ( 0.000 0.200 -1.323) 1.338 7.152 ( -0.000 -2.147 9.075) 9.325 7.311 ( -0.000 -1.807 2.580) 3.150 7.555 ( 0.000 5.414 5.976) 8.064 8.249 ( -0.000 -1.459 2.287) 2.713 8.681 ( 0.000 2.831 -0.106) 2.833 8.786 ( -0.000 -1.324 -3.205) 3.468 9.138 ( -0.000 -1.344 6.558) 6.694 9.186 ( 0.000 0.213 4.626) 4.631 9.313 ( 0.000 1.091 2.073) 2.343 9.389 ( -0.000 -0.489 -5.374) 5.397 9.604 ( -0.000 -1.304 2.077) 2.452 9.636 ( -0.000 -0.059 8.093) 8.094 10.119 ( 0.000 0.175 1.519) 1.529 10.149 ( 0.000 0.973 0.790) 1.253 10.309 ( -0.000 -0.911 3.980) 4.083 10.377 ( 0.000 0.421 2.027) 2.070 10.542 ( 0.000 0.093 0.713) 0.719 10.676 ( -0.000 -20.214 25.713) 32.707 10.815 ( -0.000 -0.077 -3.959) 3.960 10.976 ( -0.000 -0.381 5.085) 5.099 11.047 ( -0.000 -1.099 4.914) 5.036 11.756 ( 0.000 5.482 2.358) 5.967 12.175 ( -0.000 -9.972 12.711) 16.156 12.291 ( 0.000 6.746 -2.802) 7.305 12.377 ( 0.000 0.769 -2.639) 2.748 12.997 ( 0.000 1.679 -5.909) 6.143 13.244 ( -0.000 -5.110 -6.004) 7.885 13.306 ( -0.000 -4.967 -5.069) 7.097 13.455 ( 0.000 0.418 -5.481) 5.497 13.632 ( -0.000 -1.262 -3.358) 3.587 13.649 ( 0.000 3.458 -8.527) 9.202 ======================= Grid point 54 (23/65) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 33.027 0.000 18.589) 37.899 2.239 ( -18.693 -0.000 4.562) 19.241 2.285 ( 29.132 0.000 2.779) 29.264 2.729 ( -24.642 -0.000 21.978) 33.019 2.797 ( 8.748 0.000 -2.169) 9.013 2.993 ( -1.897 -0.000 1.225) 2.258 3.182 ( 0.972 0.000 6.364) 6.438 3.281 ( 3.971 0.000 1.189) 4.145 3.371 ( -5.505 -0.000 -1.281) 5.652 3.414 ( 10.801 0.000 6.172) 12.440 3.456 ( 23.850 0.000 10.018) 25.869 3.856 ( -7.735 -0.000 2.021) 7.995 3.967 ( -21.309 -0.000 4.491) 21.777 3.994 ( -7.477 -0.000 6.774) 10.089 4.121 ( 4.857 0.000 -1.102) 4.980 4.162 ( 0.656 0.000 4.551) 4.598 4.266 ( 0.959 0.000 -2.624) 2.794 4.320 ( -4.272 -0.000 -4.819) 6.440 4.382 ( 4.668 0.000 -0.606) 4.707 4.400 ( 2.093 0.000 -1.539) 2.598 4.523 ( 2.995 0.000 1.021) 3.164 4.530 ( -1.296 -0.000 -8.084) 8.187 4.617 ( 0.990 0.000 -2.438) 2.631 4.756 ( -1.664 -0.000 -4.501) 4.799 4.819 ( -3.109 -0.000 -2.888) 4.244 4.842 ( -3.614 -0.000 -2.234) 4.249 4.924 ( -0.166 -0.000 2.156) 2.162 5.262 ( 0.872 0.000 -1.314) 1.577 5.365 ( 3.674 0.000 1.367) 3.920 5.466 ( 5.003 0.000 -1.451) 5.209 5.541 ( 5.435 0.000 -3.643) 6.543 5.585 ( 3.620 0.000 0.745) 3.696 5.661 ( 1.215 0.000 -0.752) 1.429 5.719 ( 0.713 0.000 0.834) 1.097 5.834 ( -4.933 -0.000 1.512) 5.160 6.158 ( 5.532 0.000 -9.638) 11.112 6.190 ( -15.000 -0.000 -11.370) 18.823 6.549 ( -0.751 -0.000 -13.834) 13.854 6.637 ( -11.651 -0.000 4.569) 12.515 6.719 ( 11.695 0.000 -0.448) 11.704 6.988 ( -2.693 -0.000 -2.224) 3.493 7.129 ( 2.081 0.000 9.261) 9.492 7.277 ( -0.244 -0.000 7.111) 7.116 7.491 ( 12.638 0.000 5.422) 13.752 8.257 ( -4.589 -0.000 1.418) 4.803 8.589 ( 8.445 0.000 -2.999) 8.962 8.898 ( -4.813 -0.000 -3.242) 5.804 9.112 ( 3.814 0.000 -1.288) 4.025 9.146 ( -2.787 -0.000 8.736) 9.170 9.250 ( 1.687 0.000 4.568) 4.870 9.555 ( -0.409 -0.000 3.759) 3.782 9.610 ( -1.925 -0.000 5.503) 5.830 9.697 ( -12.604 -0.000 -0.644) 12.620 10.086 ( 4.246 0.000 2.495) 4.925 10.122 ( 0.052 0.000 5.062) 5.062 10.243 ( 12.293 0.000 3.885) 12.892 10.343 ( -1.763 -0.000 4.173) 4.530 10.401 ( 0.970 0.000 2.022) 2.243 10.615 ( -4.553 -0.000 0.926) 4.647 10.754 ( 5.395 0.000 1.437) 5.583 10.909 ( -19.110 -0.000 4.401) 19.610 11.523 ( -17.032 -0.000 0.403) 17.037 11.896 ( 8.232 0.000 2.498) 8.603 12.193 ( -10.617 -0.000 1.210) 10.686 12.303 ( 7.278 0.000 -9.763) 12.178 12.493 ( 3.416 0.000 -2.004) 3.960 12.917 ( -0.489 -0.000 -5.745) 5.765 13.264 ( -5.632 -0.000 -9.765) 11.273 13.275 ( -8.360 -0.000 -4.175) 9.344 13.411 ( -1.443 -0.000 -3.449) 3.738 13.467 ( 6.891 0.000 -0.022) 6.891 13.603 ( 7.185 0.000 -2.390) 7.572 ======================= Grid point 55 (24/65) ======================= q-point: (-0.50 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( -5.113 13.616 14.516) 20.549 2.229 ( -17.298 19.292 20.651) 33.134 2.534 ( 31.799 0.375 13.164) 34.418 2.667 ( 16.960 -5.280 5.269) 18.528 2.996 ( -3.490 -5.406 -0.360) 6.444 3.024 ( 8.309 -7.079 2.686) 11.241 3.203 ( 0.233 -2.332 6.895) 7.282 3.292 ( -3.895 1.553 -0.638) 4.241 3.316 ( -4.128 -1.812 4.559) 6.411 3.398 ( -3.952 2.003 0.325) 4.442 3.597 ( -18.856 2.539 5.153) 19.711 3.694 ( -9.357 19.440 10.799) 24.126 3.764 ( -2.587 2.830 1.839) 4.253 3.903 ( 15.271 -4.537 2.069) 16.065 4.154 ( 6.067 3.118 2.179) 7.161 4.206 ( -6.063 -1.414 -4.039) 7.421 4.275 ( 1.371 -3.275 -0.161) 3.554 4.281 ( 1.680 -2.453 -0.250) 2.984 4.387 ( -0.864 -1.872 0.950) 2.270 4.513 ( 0.528 0.810 -7.174) 7.239 4.525 ( 5.044 -3.235 0.092) 5.994 4.632 ( 1.314 0.433 -2.596) 2.941 4.661 ( 10.901 -2.186 -1.990) 11.295 4.731 ( 0.166 1.815 -4.920) 5.247 4.777 ( -0.594 -0.776 0.651) 1.174 4.787 ( -2.746 0.396 -3.124) 4.178 5.085 ( 1.671 -20.327 -2.457) 20.543 5.219 ( -7.265 -0.959 0.807) 7.372 5.340 ( 1.037 9.728 0.193) 9.785 5.475 ( -1.850 13.973 -1.461) 14.171 5.547 ( 4.617 -1.624 -4.353) 6.550 5.621 ( 0.795 4.229 -4.143) 5.973 5.654 ( 2.266 2.015 -2.605) 3.997 5.745 ( 1.551 -3.410 0.682) 3.807 5.839 ( -3.051 -9.236 -3.482) 10.331 6.064 ( -2.647 -0.561 -1.941) 3.330 6.237 ( 5.479 0.822 -10.579) 11.942 6.424 ( -15.873 -0.825 10.745) 19.186 6.514 ( -4.211 -1.292 -18.808) 19.316 6.899 ( 11.322 -0.614 5.068) 12.420 6.976 ( 0.810 1.672 -7.612) 7.835 7.132 ( -3.180 -1.687 9.423) 10.087 7.271 ( 0.330 0.708 6.986) 7.030 7.640 ( 8.819 2.324 4.239) 10.057 8.211 ( -2.618 -1.013 2.051) 3.477 8.690 ( 6.083 0.903 -4.758) 7.775 8.841 ( -3.026 0.337 -3.687) 4.782 9.111 ( -1.245 -0.032 8.615) 8.705 9.164 ( 2.246 -0.436 2.609) 3.470 9.281 ( 3.252 0.118 1.092) 3.433 9.491 ( -10.472 0.186 -1.487) 10.578 9.556 ( -0.303 -0.829 2.424) 2.579 9.628 ( -0.561 -0.182 7.313) 7.336 10.121 ( 1.871 0.574 4.490) 4.898 10.134 ( 1.773 -0.390 4.339) 4.703 10.309 ( -1.899 0.635 4.504) 4.929 10.361 ( -3.439 -3.021 5.946) 7.503 10.416 ( 1.173 -0.031 2.847) 3.079 10.564 ( -2.445 0.073 0.716) 2.548 10.748 ( 0.977 -1.502 1.785) 2.529 10.857 ( 5.734 -0.379 2.272) 6.179 11.268 ( -18.016 0.026 1.311) 18.063 11.951 ( 2.398 4.282 1.836) 5.240 12.060 ( -7.392 -2.474 3.556) 8.567 12.353 ( 1.218 0.292 -5.427) 5.570 12.541 ( 7.350 5.622 -4.037) 10.095 12.973 ( 2.970 -4.367 -4.955) 7.242 13.146 ( -6.788 1.276 -7.111) 9.913 13.183 ( -7.056 -2.660 -5.822) 9.527 13.406 ( 0.072 -0.713 -4.358) 4.417 13.551 ( 3.774 -0.896 -0.599) 3.924 13.693 ( 5.525 1.224 -3.844) 6.841 ======================= Grid point 56 (25/65) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 0.000 21.715 23.061) 31.676 1.771 ( 0.000 23.759 20.102) 31.122 2.829 ( -0.000 -4.593 4.064) 6.133 2.837 ( 0.000 22.426 4.152) 22.808 3.001 ( 0.000 12.012 9.620) 15.389 3.055 ( -0.000 -1.737 10.020) 10.170 3.152 ( -0.000 -2.417 3.366) 4.144 3.236 ( -0.000 -3.194 7.684) 8.321 3.236 ( 0.000 1.981 0.131) 1.985 3.341 ( -0.000 -13.101 2.698) 13.376 3.466 ( 0.000 1.041 2.268) 2.496 3.543 ( -0.000 -2.594 7.025) 7.488 3.708 ( 0.000 2.392 0.611) 2.469 4.078 ( 0.000 1.605 -5.874) 6.089 4.092 ( -0.000 -2.033 -2.801) 3.461 4.254 ( -0.000 -3.386 0.514) 3.425 4.259 ( 0.000 1.843 -0.961) 2.079 4.387 ( -0.000 -0.870 6.769) 6.825 4.416 ( -0.000 -8.340 -1.969) 8.569 4.499 ( 0.000 0.813 -4.013) 4.094 4.599 ( 0.000 2.286 -1.798) 2.909 4.606 ( -0.000 -3.033 -0.479) 3.070 4.717 ( -0.000 -0.906 -5.923) 5.992 4.733 ( 0.000 1.454 -3.260) 3.569 4.768 ( -0.000 -3.979 -3.795) 5.498 4.951 ( -0.000 -0.881 -0.405) 0.970 5.106 ( -0.000 -2.152 3.115) 3.786 5.195 ( 0.000 9.976 -1.005) 10.026 5.261 ( 0.000 14.844 -2.259) 15.015 5.346 ( -0.000 -13.766 -2.081) 13.922 5.558 ( 0.000 3.874 -4.044) 5.601 5.623 ( 0.000 4.833 -3.695) 6.084 5.665 ( -0.000 -9.010 -11.286) 14.442 5.831 ( -0.000 -3.480 -1.456) 3.772 5.883 ( -0.000 -4.322 -1.974) 4.751 6.087 ( 0.000 0.221 7.731) 7.734 6.263 ( -0.000 -0.451 8.759) 8.771 6.295 ( -0.000 -0.447 -9.990) 10.000 6.489 ( -0.000 -1.373 -19.430) 19.478 6.926 ( 0.000 5.605 -7.372) 9.261 7.053 ( -0.000 -1.128 5.154) 5.276 7.087 ( -0.000 -2.542 9.072) 9.421 7.274 ( -0.000 -0.528 5.725) 5.749 7.670 ( 0.000 3.865 4.601) 6.009 8.208 ( -0.000 -1.597 2.290) 2.792 8.747 ( -0.000 -1.548 -4.090) 4.373 8.784 ( 0.000 4.115 -4.651) 6.210 9.108 ( -0.000 -0.909 8.464) 8.512 9.185 ( -0.000 -0.240 4.741) 4.747 9.342 ( 0.000 1.069 1.526) 1.863 9.371 ( -0.000 -0.759 -5.093) 5.149 9.568 ( -0.000 -1.353 1.980) 2.398 9.630 ( -0.000 -0.378 7.897) 7.906 10.128 ( 0.000 0.437 2.588) 2.625 10.172 ( 0.000 0.720 0.219) 0.752 10.274 ( -0.000 -2.122 11.542) 11.736 10.343 ( -0.000 -3.490 9.981) 10.573 10.424 ( -0.000 -1.120 6.038) 6.141 10.544 ( 0.000 0.107 0.644) 0.653 10.813 ( -0.000 -0.093 -3.854) 3.855 10.966 ( -0.000 -0.340 4.956) 4.967 11.049 ( 0.000 0.426 1.568) 1.625 11.900 ( 0.000 5.086 2.466) 5.652 12.045 ( -0.000 -2.830 5.180) 5.903 12.358 ( 0.000 0.097 -4.672) 4.673 12.521 ( 0.000 8.134 -3.113) 8.709 13.027 ( -0.000 -0.364 -5.334) 5.346 13.120 ( -0.000 -3.007 -7.244) 7.843 13.163 ( -0.000 -5.772 -4.785) 7.498 13.424 ( -0.000 -1.672 -4.584) 4.879 13.593 ( -0.000 -1.428 -1.323) 1.946 13.716 ( 0.000 1.963 -5.510) 5.850 ======================= Grid point 62 (26/65) ======================= q-point: (-0.50 0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( -0.000 -0.000 22.172) 22.172 2.129 ( -0.000 -0.000 22.849) 22.849 2.749 ( -0.000 -0.000 4.553) 4.553 2.921 ( 0.000 0.000 -3.699) 3.699 2.982 ( -0.000 -0.000 11.815) 11.815 3.044 ( -0.000 -0.000 12.168) 12.168 3.118 ( -0.000 -0.000 4.786) 4.786 3.124 ( -0.000 -0.000 2.280) 2.280 3.283 ( -0.000 -0.000 -0.092) 0.092 3.394 ( -0.000 -0.000 0.509) 0.509 3.500 ( -0.000 -0.000 1.475) 1.475 3.743 ( -0.000 -0.000 1.308) 1.308 3.788 ( -0.000 -0.000 8.655) 8.655 4.072 ( -0.000 -0.000 0.496) 0.496 4.083 ( -0.000 -0.000 -5.344) 5.344 4.205 ( -0.000 -0.000 -0.698) 0.698 4.265 ( -0.000 -0.000 1.881) 1.881 4.292 ( -0.000 -0.000 -2.062) 2.062 4.370 ( -0.000 -0.000 7.154) 7.154 4.510 ( -0.000 -0.000 -8.923) 8.923 4.547 ( -0.000 -0.000 0.264) 0.264 4.643 ( -0.000 -0.000 -4.633) 4.633 4.687 ( 0.000 0.000 -1.615) 1.615 4.749 ( -0.000 -0.000 -4.513) 4.513 4.768 ( -0.000 -0.000 -3.363) 3.363 4.915 ( -0.000 -0.000 -0.225) 0.225 4.945 ( -0.000 -0.000 -1.471) 1.471 5.029 ( -0.000 -0.000 2.833) 2.833 5.418 ( 0.000 0.000 0.090) 0.090 5.567 ( -0.000 -0.000 -6.433) 6.433 5.631 ( 0.000 0.000 2.300) 2.300 5.641 ( -0.000 -0.000 -8.280) 8.280 5.689 ( -0.000 -0.000 -3.289) 3.289 5.690 ( 0.000 0.000 -4.821) 4.821 5.732 ( -0.000 -0.000 -3.442) 3.442 6.090 ( -0.000 -0.000 8.786) 8.786 6.258 ( -0.000 -0.000 8.676) 8.676 6.293 ( -0.000 -0.000 -11.238) 11.238 6.465 ( -0.000 -0.000 -20.382) 20.382 6.993 ( 0.000 0.000 -8.457) 8.457 7.027 ( -0.000 -0.000 7.567) 7.567 7.053 ( -0.000 -0.000 9.073) 9.073 7.279 ( -0.000 -0.000 6.570) 6.570 7.723 ( -0.000 -0.000 3.562) 3.562 8.186 ( -0.000 -0.000 2.394) 2.394 8.725 ( -0.000 -0.000 -4.661) 4.661 8.839 ( -0.000 -0.000 -5.655) 5.655 9.097 ( -0.000 -0.000 9.655) 9.655 9.181 ( -0.000 -0.000 4.584) 4.584 9.357 ( -0.000 -0.000 1.346) 1.346 9.361 ( -0.000 -0.000 -4.798) 4.798 9.549 ( -0.000 -0.000 1.843) 1.843 9.624 ( -0.000 -0.000 8.207) 8.207 10.134 ( -0.000 -0.000 3.118) 3.118 10.181 ( -0.000 -0.000 -0.067) 0.067 10.237 ( -0.000 -0.000 17.073) 17.073 10.307 ( -0.000 -0.000 3.843) 3.843 10.421 ( -0.000 -0.000 2.299) 2.299 10.546 ( -0.000 -0.000 0.604) 0.604 10.812 ( -0.000 -0.000 -3.761) 3.761 10.961 ( -0.000 -0.000 4.858) 4.858 11.055 ( -0.000 -0.000 1.200) 1.200 11.968 ( -0.000 -0.000 4.621) 4.621 12.010 ( -0.000 -0.000 1.381) 1.381 12.358 ( -0.000 -0.000 -4.457) 4.457 12.640 ( -0.000 -0.000 -4.692) 4.692 12.995 ( -0.000 -0.000 -4.333) 4.333 13.077 ( -0.000 -0.000 -4.417) 4.417 13.107 ( -0.000 -0.000 -8.749) 8.749 13.401 ( -0.000 -0.000 -4.724) 4.724 13.574 ( -0.000 -0.000 -0.471) 0.471 13.742 ( -0.000 -0.000 -3.920) 3.920 ======================= Grid point 78 (27/65) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 0.000 0.000 34.827) 34.827 1.654 ( 0.000 0.000 37.724) 37.724 2.270 ( 0.000 0.000 54.395) 54.395 3.068 ( 0.000 0.000 4.718) 4.718 3.113 ( 0.000 0.000 -1.508) 1.508 3.199 ( 0.000 0.000 3.875) 3.875 3.252 ( 0.000 0.000 2.981) 2.981 3.376 ( 0.000 0.000 1.179) 1.179 3.457 ( 0.000 0.000 8.149) 8.149 3.537 ( 0.000 0.000 2.405) 2.405 3.569 ( 0.000 0.000 4.936) 4.936 3.733 ( 0.000 0.000 -1.889) 1.889 3.810 ( 0.000 0.000 -3.549) 3.549 3.961 ( 0.000 0.000 1.230) 1.230 4.090 ( 0.000 0.000 -1.178) 1.178 4.106 ( 0.000 0.000 -5.228) 5.228 4.273 ( 0.000 0.000 -3.705) 3.705 4.337 ( 0.000 0.000 -2.956) 2.956 4.400 ( 0.000 0.000 -5.431) 5.431 4.400 ( 0.000 0.000 -14.992) 14.992 4.455 ( 0.000 0.000 -9.871) 9.871 4.535 ( 0.000 0.000 -5.324) 5.324 4.607 ( 0.000 0.000 -7.467) 7.467 4.670 ( 0.000 0.000 1.345) 1.345 4.761 ( 0.000 0.000 -0.904) 0.904 4.826 ( 0.000 0.000 -4.021) 4.021 5.161 ( 0.000 0.000 -10.180) 10.180 5.306 ( 0.000 0.000 3.531) 3.531 5.334 ( 0.000 0.000 3.846) 3.846 5.348 ( 0.000 0.000 -0.737) 0.737 5.367 ( 0.000 0.000 1.779) 1.779 5.661 ( 0.000 0.000 0.838) 0.838 5.673 ( 0.000 0.000 2.288) 2.288 5.930 ( 0.000 0.000 -4.811) 4.811 5.937 ( 0.000 0.000 3.315) 3.315 5.975 ( 0.000 0.000 2.940) 2.940 6.107 ( 0.000 0.000 -20.219) 20.219 6.200 ( 0.000 0.000 2.696) 2.696 6.494 ( 0.000 0.000 0.247) 0.247 6.595 ( 0.000 0.000 16.974) 16.974 7.010 ( 0.000 0.000 1.069) 1.069 7.307 ( 0.000 0.000 4.028) 4.028 7.397 ( 0.000 0.000 3.925) 3.925 7.565 ( 0.000 0.000 3.723) 3.723 8.341 ( 0.000 0.000 5.074) 5.074 8.732 ( 0.000 0.000 4.626) 4.626 8.751 ( 0.000 0.000 -2.408) 2.408 9.238 ( 0.000 0.000 2.649) 2.649 9.289 ( 0.000 0.000 4.940) 4.940 9.303 ( 0.000 0.000 -4.673) 4.673 9.405 ( 0.000 0.000 8.864) 8.864 9.710 ( 0.000 0.000 7.754) 7.754 9.844 ( 0.000 0.000 12.642) 12.642 10.127 ( 0.000 0.000 0.265) 0.265 10.165 ( 0.000 0.000 1.474) 1.474 10.401 ( 0.000 0.000 4.868) 4.868 10.414 ( 0.000 0.000 2.706) 2.706 10.562 ( 0.000 0.000 1.295) 1.295 10.728 ( 0.000 0.000 -5.283) 5.283 10.890 ( 0.000 0.000 -4.862) 4.862 11.102 ( 0.000 0.000 7.551) 7.551 11.373 ( 0.000 0.000 8.455) 8.455 11.751 ( 0.000 0.000 4.747) 4.747 12.140 ( 0.000 0.000 -5.569) 5.569 12.307 ( 0.000 0.000 -2.209) 2.209 12.671 ( 0.000 0.000 2.712) 2.712 12.709 ( 0.000 0.000 -15.570) 15.570 13.161 ( 0.000 0.000 -11.106) 11.106 13.222 ( 0.000 0.000 -10.407) 10.407 13.285 ( 0.000 0.000 -0.574) 0.574 13.462 ( 0.000 0.000 -7.594) 7.594 13.553 ( 0.000 0.000 -5.801) 5.801 ======================= Grid point 79 (28/65) ======================= q-point: ( 0.17 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 12.193 -9.183 31.339) 34.859 1.676 ( -0.269 -8.238 36.426) 37.347 2.570 ( 24.753 -12.946 45.457) 53.354 2.916 ( -14.022 5.099 5.878) 16.036 3.136 ( 1.544 -1.520 -1.225) 2.489 3.150 ( -10.604 7.070 6.041) 14.104 3.214 ( 1.714 0.288 4.334) 4.670 3.283 ( -5.853 -1.346 2.414) 6.473 3.505 ( -1.501 0.377 2.382) 2.840 3.557 ( -2.944 -4.839 2.557) 6.215 3.656 ( 9.091 0.065 3.372) 9.696 3.694 ( 0.781 -4.340 2.026) 4.853 3.852 ( 1.902 -0.874 -0.725) 2.216 3.924 ( 3.682 6.815 0.934) 7.803 4.114 ( -0.257 -3.372 -1.564) 3.726 4.122 ( 1.681 0.682 -6.328) 6.583 4.280 ( 0.819 1.512 -1.506) 2.286 4.349 ( -2.531 -2.497 -6.320) 7.251 4.394 ( 2.664 1.448 -8.271) 8.810 4.425 ( -0.922 -3.836 -6.847) 7.902 4.463 ( -0.703 1.025 -8.028) 8.124 4.513 ( 1.035 1.973 -4.351) 4.888 4.622 ( -0.900 -0.173 -6.570) 6.634 4.644 ( -0.291 -3.888 -3.809) 5.451 4.755 ( -6.633 2.537 -4.021) 8.161 4.878 ( 8.339 -1.298 2.359) 8.763 5.121 ( -0.195 8.524 -1.594) 8.674 5.238 ( 1.094 6.953 1.631) 7.225 5.294 ( -1.394 -3.541 -1.575) 4.119 5.379 ( 1.119 -0.590 1.300) 1.814 5.451 ( 3.805 -1.410 1.925) 4.492 5.624 ( -4.023 3.637 2.636) 6.030 5.674 ( 1.377 1.488 -0.978) 2.251 5.810 ( -6.031 0.065 0.688) 6.070 5.892 ( -7.094 -3.363 -2.530) 8.249 6.063 ( 6.512 1.214 -3.153) 7.336 6.132 ( -8.281 -0.832 5.596) 10.029 6.205 ( 8.674 -0.406 -16.022) 18.224 6.417 ( -5.470 -4.422 -7.715) 10.440 6.788 ( 16.366 -0.009 13.872) 21.454 6.914 ( -13.516 -2.146 0.690) 13.703 7.328 ( 2.002 0.816 3.254) 3.907 7.398 ( 1.135 0.456 5.236) 5.377 7.558 ( -3.714 -3.070 5.457) 7.280 8.351 ( 2.144 1.084 4.339) 4.960 8.597 ( -9.445 0.075 1.500) 9.564 8.863 ( 7.623 1.104 0.525) 7.720 9.139 ( -7.763 -0.184 -0.421) 7.777 9.302 ( 1.627 0.060 5.445) 5.684 9.368 ( 1.513 0.060 6.207) 6.389 9.465 ( 9.780 -0.198 1.345) 9.874 9.711 ( 0.783 0.665 7.759) 7.827 9.826 ( -1.953 0.273 11.696) 11.861 10.143 ( 0.488 -0.270 1.048) 1.187 10.178 ( 1.311 -0.355 2.056) 2.464 10.408 ( 0.988 0.270 4.514) 4.629 10.423 ( 0.898 -0.288 2.475) 2.648 10.532 ( -16.474 0.078 -2.285) 16.632 10.586 ( 3.062 -0.064 1.888) 3.597 10.928 ( -6.675 0.107 3.432) 7.506 11.170 ( 18.369 3.170 -6.057) 19.599 11.493 ( 15.069 4.476 8.995) 18.111 11.713 ( -7.824 -3.631 3.856) 9.448 12.085 ( -8.527 -1.836 -5.464) 10.292 12.316 ( 0.581 -0.663 -2.119) 2.295 12.534 ( -2.003 11.504 4.677) 12.579 12.799 ( 3.709 -4.570 -13.705) 14.916 13.109 ( -2.650 3.288 -11.308) 12.071 13.232 ( 2.692 2.333 -9.726) 10.358 13.307 ( -1.019 -3.387 -1.917) 4.023 13.439 ( -3.137 -0.409 -7.549) 8.185 13.538 ( -2.182 -0.035 -5.133) 5.577 ======================= Grid point 80 (29/65) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 15.685 -12.292 23.954) 31.159 1.891 ( 12.801 -11.928 26.827) 32.028 2.596 ( -15.832 9.690 10.814) 21.482 2.771 ( -21.284 11.051 7.650) 25.173 3.151 ( 17.886 -14.440 24.668) 33.719 3.198 ( 3.715 -2.778 -0.976) 4.740 3.241 ( 2.864 1.261 5.508) 6.335 3.306 ( 6.578 -6.893 12.256) 15.524 3.424 ( -4.322 1.019 0.084) 4.442 3.601 ( -2.008 -8.476 5.101) 10.094 3.705 ( -1.687 -5.990 1.338) 6.365 3.796 ( -1.025 5.353 2.885) 6.167 3.911 ( 2.335 7.454 -1.597) 7.973 3.940 ( 17.824 -1.666 5.045) 18.599 4.170 ( 1.304 -3.376 -2.623) 4.470 4.180 ( 4.619 -2.328 -3.596) 6.300 4.224 ( -3.975 5.237 3.481) 7.440 4.318 ( -1.378 0.321 -4.742) 4.949 4.384 ( -3.418 0.215 -8.139) 8.830 4.408 ( -2.081 2.919 -7.338) 8.167 4.472 ( -1.797 -2.225 -3.850) 4.796 4.539 ( 1.687 -1.940 -2.343) 3.478 4.577 ( -4.510 0.802 -4.328) 6.302 4.610 ( -4.505 1.822 -6.138) 7.829 4.713 ( -3.214 -1.538 -0.830) 3.658 4.843 ( -3.508 7.074 -1.238) 7.993 5.110 ( 1.726 1.121 4.462) 4.913 5.171 ( 4.729 3.318 3.282) 6.644 5.294 ( -1.251 -0.321 1.639) 2.086 5.435 ( -0.535 0.397 -1.959) 2.069 5.473 ( 2.226 -1.352 -2.496) 3.607 5.553 ( -0.621 2.678 -4.566) 5.330 5.656 ( 3.377 3.589 2.698) 5.619 5.761 ( -6.767 -3.627 9.516) 12.227 5.864 ( -0.383 -2.597 -9.429) 9.788 5.999 ( -6.209 0.925 -0.394) 6.290 6.195 ( 13.722 3.112 -6.197) 15.375 6.319 ( 7.946 1.713 -16.131) 18.063 6.416 ( -5.080 -5.786 -13.656) 15.677 6.684 ( -20.159 -2.390 -2.174) 20.416 7.026 ( 14.268 -0.687 10.803) 17.909 7.311 ( -3.033 1.013 3.682) 4.876 7.430 ( 3.356 0.053 7.734) 8.431 7.530 ( -5.151 -2.867 8.824) 10.612 8.372 ( 3.452 2.014 2.553) 4.742 8.479 ( -7.462 -1.023 0.941) 7.591 8.938 ( 5.464 1.894 0.602) 5.814 9.046 ( -5.981 -0.916 -0.239) 6.056 9.329 ( 2.082 0.200 6.617) 6.939 9.368 ( -0.831 -0.224 8.189) 8.234 9.640 ( 12.096 -0.502 0.966) 12.145 9.717 ( 1.583 1.010 7.964) 8.183 9.796 ( -0.547 0.465 8.581) 8.611 10.092 ( -9.742 -0.316 0.464) 9.758 10.209 ( 2.257 -0.328 3.476) 4.157 10.328 ( -8.852 0.149 1.898) 9.055 10.428 ( 1.096 -0.069 3.670) 3.831 10.440 ( 0.664 -0.202 2.434) 2.531 10.647 ( 4.963 -0.102 2.922) 5.760 10.818 ( -6.771 0.204 3.942) 7.838 11.404 ( 21.300 8.664 -10.609) 25.324 11.620 ( -0.682 -0.895 5.105) 5.227 11.648 ( 0.445 -2.945 5.834) 6.551 11.955 ( -12.188 -1.774 -3.743) 12.873 12.338 ( 0.656 -1.269 -1.146) 1.832 12.405 ( 0.494 6.755 4.868) 8.341 12.900 ( 1.576 -4.878 -14.211) 15.107 13.027 ( -0.786 5.272 -12.113) 13.234 13.249 ( 3.869 2.279 -8.866) 9.938 13.322 ( -0.330 -0.148 -4.611) 4.625 13.399 ( -4.260 -3.147 -4.776) 7.132 13.490 ( -3.637 0.788 -3.435) 5.065 ======================= Grid point 81 (30/65) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 10.316 -8.310 16.904) 21.476 2.220 ( -10.316 8.310 16.904) 21.476 2.317 ( 15.838 -9.119 15.482) 23.951 2.317 ( -15.838 9.119 15.482) 23.951 3.251 ( -2.364 -3.424 5.431) 6.842 3.251 ( 2.364 3.424 5.431) 6.842 3.298 ( 3.075 -2.359 -1.159) 4.045 3.298 ( -3.075 2.359 -1.159) 4.045 3.661 ( -1.230 -9.371 6.780) 11.632 3.661 ( 1.230 9.371 6.780) 11.632 3.805 ( -7.722 -10.117 4.858) 13.623 3.805 ( 7.722 10.117 4.858) 13.623 3.892 ( 12.774 -14.676 13.455) 23.656 3.892 ( -12.774 14.676 13.455) 23.656 4.179 ( -7.210 1.120 0.915) 7.353 4.179 ( 7.210 -1.120 0.915) 7.353 4.284 ( 1.286 -0.809 -3.515) 3.829 4.284 ( -1.286 0.809 -3.515) 3.829 4.354 ( -3.352 -0.403 -3.727) 5.028 4.354 ( 3.352 0.403 -3.727) 5.028 4.453 ( -4.704 -5.850 -7.717) 10.766 4.453 ( 4.704 5.850 -7.717) 10.766 4.599 ( 2.315 -4.220 -1.785) 5.134 4.599 ( -2.315 4.220 -1.785) 5.134 4.701 ( 3.110 -6.471 -2.519) 7.609 4.701 ( -3.110 6.471 -2.519) 7.609 5.181 ( -0.178 -5.858 2.074) 6.217 5.181 ( 0.178 5.858 2.074) 6.217 5.333 ( 3.105 -5.481 -2.359) 6.727 5.333 ( -3.105 5.481 -2.359) 6.727 5.522 ( -1.878 -0.069 -3.553) 4.019 5.522 ( 1.878 0.069 -3.553) 4.019 5.701 ( -6.516 -5.159 6.736) 10.698 5.701 ( 6.516 5.159 6.736) 10.698 5.917 ( -0.680 -1.032 -6.021) 6.146 5.917 ( 0.680 1.032 -6.021) 6.146 6.385 ( -9.238 -3.990 -14.083) 17.309 6.385 ( 9.238 3.990 -14.083) 17.309 6.417 ( -18.005 -3.040 -7.449) 19.721 6.417 ( 18.005 3.040 -7.449) 19.721 7.210 ( -8.870 0.198 6.634) 11.078 7.210 ( 8.870 -0.198 6.634) 11.078 7.483 ( -4.684 -1.371 9.762) 10.914 7.483 ( 4.684 1.371 9.762) 10.914 8.407 ( -5.087 -2.092 1.080) 5.605 8.407 ( 5.087 2.092 1.080) 5.605 8.986 ( -4.817 -1.802 0.377) 5.156 8.986 ( 4.817 1.802 0.377) 5.156 9.353 ( -1.676 -0.315 7.668) 7.855 9.353 ( 1.676 0.315 7.668) 7.855 9.727 ( -1.419 -1.149 8.645) 8.835 9.727 ( 1.419 1.149 8.645) 8.835 9.899 ( -14.870 -0.625 -0.725) 14.901 9.899 ( 14.870 0.625 -0.725) 14.901 10.250 ( -3.241 0.138 4.301) 5.387 10.250 ( 3.241 -0.138 4.301) 5.387 10.442 ( -0.547 -0.024 3.005) 3.055 10.442 ( 0.547 0.024 3.005) 3.055 10.727 ( -5.757 0.168 3.454) 6.716 10.727 ( 5.757 -0.168 3.454) 6.716 11.546 ( -16.627 -12.505 -3.899) 21.167 11.546 ( 16.627 12.505 -3.899) 21.167 11.787 ( -12.543 -0.951 1.955) 12.730 11.787 ( 12.543 0.951 1.955) 12.730 12.363 ( -0.697 -2.830 1.256) 3.173 12.363 ( 0.697 2.830 1.256) 3.173 12.964 ( -1.108 -5.688 -13.326) 14.532 12.964 ( 1.108 5.688 -13.326) 14.532 13.290 ( -3.867 -0.585 -8.484) 9.342 13.290 ( 3.867 0.585 -8.484) 9.342 13.423 ( 2.027 -2.555 -1.629) 3.645 13.423 ( -2.027 2.555 -1.629) 3.645 ======================= Grid point 86 (31/65) ======================= q-point: ( 0.17 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 22.651 0.000 32.116) 39.300 1.733 ( 15.224 0.000 29.729) 33.401 2.786 ( -6.625 -0.000 5.676) 8.723 2.911 ( 26.598 0.000 32.977) 42.367 2.982 ( -21.894 -0.000 5.692) 22.622 3.162 ( 3.361 0.000 -1.011) 3.510 3.182 ( 0.373 0.000 7.897) 7.906 3.248 ( 2.552 0.000 6.328) 6.824 3.432 ( -8.554 -0.000 1.088) 8.623 3.510 ( -6.102 -0.000 0.782) 6.152 3.512 ( -0.573 -0.000 4.527) 4.563 3.915 ( 6.009 0.000 -0.644) 6.043 3.945 ( 15.985 0.000 2.462) 16.173 4.039 ( 5.902 0.000 -0.973) 5.982 4.043 ( -3.113 -0.000 0.028) 3.114 4.144 ( 0.628 0.000 -6.258) 6.290 4.272 ( -2.850 -0.000 -1.054) 3.039 4.343 ( 1.687 0.000 -0.496) 1.759 4.363 ( -2.589 -0.000 -6.763) 7.242 4.445 ( -3.011 -0.000 -5.942) 6.661 4.459 ( 2.615 0.000 -7.263) 7.719 4.555 ( 0.850 0.000 -5.911) 5.972 4.584 ( -2.906 -0.000 -2.713) 3.975 4.641 ( 2.403 0.000 -7.383) 7.764 4.653 ( -7.164 -0.000 -6.695) 9.805 4.932 ( -0.940 -0.000 1.401) 1.687 5.200 ( -2.382 -0.000 0.496) 2.433 5.263 ( -1.280 -0.000 4.475) 4.654 5.287 ( 5.807 0.000 -0.752) 5.855 5.402 ( 2.142 0.000 2.587) 3.359 5.479 ( -0.816 -0.000 2.647) 2.770 5.616 ( -0.589 -0.000 -0.093) 0.596 5.637 ( -11.897 -0.000 13.410) 17.927 5.719 ( 3.086 0.000 1.583) 3.469 5.818 ( 0.159 0.000 -8.741) 8.742 6.007 ( -5.989 -0.000 -0.934) 6.062 6.228 ( 12.889 0.000 -5.749) 14.113 6.321 ( -3.933 -0.000 -14.422) 14.948 6.337 ( 8.982 0.000 -14.446) 17.011 6.645 ( -20.915 -0.000 -2.205) 21.031 7.018 ( 14.391 0.000 11.761) 18.585 7.332 ( -2.759 -0.000 2.285) 3.582 7.429 ( 3.282 0.000 7.501) 8.187 7.484 ( -3.539 -0.000 9.638) 10.267 8.401 ( 3.667 0.000 2.700) 4.553 8.466 ( -8.199 -0.000 1.748) 8.383 8.965 ( 5.483 0.000 0.521) 5.508 9.034 ( -6.510 -0.000 -0.368) 6.520 9.331 ( 2.120 0.000 6.339) 6.684 9.365 ( -1.039 -0.000 8.464) 8.527 9.632 ( 11.239 0.000 1.375) 11.323 9.730 ( 1.322 0.000 7.965) 8.074 9.803 ( 0.018 0.000 8.131) 8.131 10.088 ( -9.714 -0.000 0.635) 9.735 10.203 ( 2.423 0.000 3.299) 4.093 10.330 ( -9.252 -0.000 1.625) 9.394 10.427 ( 1.303 0.000 3.835) 4.050 10.437 ( 0.897 0.000 2.431) 2.591 10.645 ( 4.937 0.000 2.963) 5.758 10.821 ( -6.808 -0.000 3.759) 7.777 11.498 ( 21.768 0.000 -11.444) 24.594 11.515 ( -15.264 -0.000 2.407) 15.452 11.731 ( 12.641 0.000 3.761) 13.189 11.930 ( -11.085 -0.000 -2.228) 11.306 12.322 ( 0.461 0.000 -1.329) 1.407 12.554 ( -5.203 -0.000 3.298) 6.160 12.791 ( 0.439 0.000 -13.726) 13.733 13.096 ( -1.653 -0.000 -12.638) 12.746 13.284 ( 2.172 0.000 -9.892) 10.128 13.294 ( 2.927 0.000 0.567) 2.982 13.374 ( -5.624 -0.000 -7.308) 9.222 13.502 ( -2.430 -0.000 -4.397) 5.024 ======================= Grid point 87 (32/65) ======================= q-point: ( 0.33 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 25.176 -4.315 19.489) 32.129 2.091 ( 25.295 -1.967 26.861) 36.949 2.594 ( -10.538 13.171 10.487) 19.862 2.634 ( -11.305 11.968 7.626) 18.143 3.128 ( -1.472 -5.655 6.108) 8.453 3.232 ( 4.836 -1.576 -0.537) 5.114 3.288 ( 2.499 -0.442 6.880) 7.334 3.341 ( -5.369 -1.883 1.104) 5.795 3.444 ( 5.540 -8.199 12.223) 15.726 3.488 ( 12.711 -10.198 16.990) 23.542 3.525 ( -2.341 -4.961 4.295) 6.968 3.925 ( 0.350 8.376 1.749) 8.564 3.985 ( 1.527 2.298 -0.520) 2.807 4.116 ( 4.042 -2.988 1.701) 5.306 4.130 ( 3.377 0.709 -5.180) 6.224 4.228 ( 1.766 -2.342 -2.487) 3.845 4.248 ( 0.636 0.906 -0.054) 1.109 4.287 ( 0.993 3.032 1.089) 3.372 4.333 ( -6.803 -0.243 4.929) 8.404 4.366 ( -3.579 1.308 -7.678) 8.571 4.447 ( -10.524 1.618 -2.577) 10.955 4.494 ( 2.847 -0.432 -6.042) 6.694 4.553 ( -0.472 -0.040 -2.805) 2.845 4.655 ( 5.351 1.828 -8.600) 10.292 4.681 ( -0.537 -0.164 -3.575) 3.619 4.854 ( -4.749 4.103 -0.577) 6.302 5.106 ( -3.682 2.821 3.645) 5.899 5.232 ( -0.862 -3.078 2.224) 3.894 5.329 ( 2.772 4.803 2.925) 6.269 5.449 ( 0.240 2.323 -0.449) 2.378 5.482 ( 0.474 -5.887 0.905) 5.975 5.536 ( -2.707 0.688 1.823) 3.335 5.600 ( -1.695 1.163 -1.430) 2.504 5.762 ( 2.688 -0.503 3.392) 4.357 5.862 ( 3.382 -1.575 -3.888) 5.389 5.946 ( -2.050 0.484 -6.750) 7.071 6.277 ( -5.864 -3.489 -18.323) 19.552 6.327 ( -23.566 -2.972 -6.665) 24.670 6.450 ( 10.314 1.272 -10.881) 15.046 6.458 ( 15.625 0.491 -7.116) 17.176 7.191 ( 7.529 0.012 7.668) 10.746 7.242 ( -7.350 0.549 5.508) 9.201 7.448 ( -2.634 -0.908 9.720) 10.112 7.502 ( 6.513 0.234 9.262) 11.325 8.369 ( -5.662 -0.798 1.884) 6.020 8.454 ( 4.693 1.233 0.409) 4.870 8.952 ( -5.397 -0.760 0.202) 5.454 9.027 ( 4.314 1.114 0.368) 4.471 9.345 ( -1.781 -0.249 8.249) 8.443 9.358 ( 1.617 0.095 7.275) 7.453 9.701 ( -1.286 -0.694 8.452) 8.577 9.749 ( 1.371 0.480 8.630) 8.751 9.888 ( -15.467 -0.222 -0.836) 15.491 9.913 ( 14.196 0.404 -0.480) 14.210 10.246 ( 3.259 -0.135 4.262) 5.367 10.252 ( -3.025 0.011 4.391) 5.331 10.442 ( -0.315 -0.006 3.067) 3.083 10.443 ( 0.633 -0.008 2.979) 3.046 10.723 ( 5.680 -0.072 3.673) 6.765 10.730 ( -5.804 0.092 3.284) 6.670 11.302 ( -18.210 -5.711 1.710) 19.161 11.757 ( -9.755 0.567 -0.516) 9.785 11.786 ( 16.752 1.390 -9.832) 19.474 11.848 ( 7.931 5.055 2.474) 9.724 12.317 ( -2.319 -0.944 0.907) 2.664 12.457 ( -2.549 4.167 1.033) 4.993 12.809 ( -2.634 -5.575 -12.178) 13.650 13.061 ( -1.642 2.045 -13.956) 14.200 13.277 ( -6.958 -0.356 -7.774) 10.439 13.301 ( 0.598 0.287 -9.379) 9.402 13.376 ( 5.728 -1.059 0.081) 5.826 13.480 ( 1.167 1.499 -2.735) 3.330 ======================= Grid point 88 (33/65) ======================= q-point: (-0.50 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( -8.808 14.948 21.958) 27.985 2.298 ( -3.975 20.778 10.939) 23.815 2.475 ( 24.495 0.482 21.516) 32.607 2.539 ( 24.820 -6.123 10.487) 27.632 3.163 ( -2.526 -4.945 5.622) 7.902 3.266 ( -3.279 2.072 -1.777) 4.267 3.321 ( 2.640 0.358 5.195) 5.839 3.350 ( 5.920 -1.414 2.257) 6.492 3.491 ( -10.901 -11.242 12.941) 20.315 3.532 ( -5.741 -6.069 4.183) 9.342 3.782 ( 0.172 6.954 6.255) 9.355 3.860 ( -6.722 7.289 11.368) 15.085 3.900 ( -1.023 2.910 2.930) 4.254 4.027 ( -15.236 3.069 6.291) 16.767 4.056 ( 8.926 2.089 6.553) 11.268 4.213 ( 0.404 -2.778 -4.337) 5.167 4.254 ( -6.704 1.397 -3.083) 7.510 4.291 ( -2.387 -0.858 -9.525) 9.857 4.320 ( 2.536 -0.828 -2.708) 3.801 4.344 ( 7.274 -3.167 -0.165) 7.935 4.463 ( 8.481 -3.352 -0.623) 9.140 4.561 ( 1.010 -5.383 -5.151) 7.519 4.589 ( 5.392 1.512 -3.258) 6.479 4.616 ( -1.394 3.253 -1.177) 3.730 4.695 ( 0.399 1.811 -3.905) 4.323 4.764 ( 2.874 2.452 -0.998) 3.907 5.127 ( -0.121 -1.634 -1.165) 2.010 5.255 ( -1.892 7.342 -0.149) 7.583 5.300 ( 1.199 -8.066 -1.663) 8.322 5.374 ( -1.834 6.168 -0.917) 6.500 5.478 ( -2.348 -0.236 -0.683) 2.457 5.536 ( -1.122 0.195 -4.185) 4.337 5.576 ( -2.131 -0.868 0.239) 2.314 5.802 ( 1.198 -0.908 4.172) 4.435 5.905 ( -0.454 -0.265 -5.988) 6.011 5.960 ( 3.755 -1.627 -4.498) 6.081 6.082 ( -12.221 -5.084 -7.142) 15.041 6.245 ( -6.367 -3.921 -18.888) 20.315 6.525 ( 5.288 2.603 -11.551) 12.968 6.726 ( 19.053 0.718 -1.708) 19.143 7.052 ( -13.639 1.292 8.864) 16.317 7.295 ( 2.986 -0.656 5.123) 5.966 7.421 ( -2.400 -0.485 8.135) 8.495 7.594 ( 7.490 2.042 7.720) 10.949 8.321 ( -3.358 -1.768 2.624) 4.614 8.514 ( 6.204 1.526 -1.081) 6.479 8.891 ( -5.303 -1.525 0.538) 5.544 9.075 ( 4.937 1.308 -0.126) 5.109 9.321 ( -2.049 -0.390 7.378) 7.668 9.373 ( 0.495 0.120 7.784) 7.800 9.650 ( -12.928 0.290 0.562) 12.943 9.687 ( -2.540 -1.278 7.505) 8.026 9.788 ( 1.369 -0.133 9.338) 9.439 10.102 ( 9.837 0.472 0.179) 9.850 10.215 ( -1.949 0.174 3.824) 4.295 10.323 ( 8.232 -0.211 2.520) 8.612 10.430 ( -0.949 0.002 3.668) 3.789 10.444 ( -0.291 0.133 2.276) 2.298 10.649 ( -5.039 0.106 2.870) 5.800 10.813 ( 6.621 -0.200 4.384) 7.944 11.136 ( -18.265 -9.861 1.299) 20.797 11.572 ( -14.125 -0.991 5.759) 15.286 11.866 ( 6.728 8.151 1.593) 10.688 12.007 ( 14.907 2.436 -9.224) 17.698 12.285 ( -4.869 -3.272 3.808) 6.994 12.391 ( -0.728 2.965 -0.976) 3.205 12.867 ( 0.381 -6.816 -11.081) 13.016 12.990 ( -4.637 2.439 -14.642) 15.551 13.188 ( -6.812 -2.184 -8.186) 10.871 13.303 ( -0.270 -0.965 -7.975) 8.038 13.472 ( 5.412 -0.560 -1.364) 5.609 13.498 ( 5.201 3.706 -3.219) 7.151 ======================= Grid point 89 (34/65) ======================= q-point: (-0.33 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( -6.366 21.166 21.116) 30.568 2.026 ( 2.006 18.773 27.583) 33.426 2.807 ( 19.410 -1.155 13.275) 23.544 2.956 ( 16.712 -4.596 9.467) 19.749 3.085 ( -14.998 18.907 29.726) 38.289 3.173 ( -2.895 0.018 5.397) 6.124 3.205 ( -1.465 2.527 0.274) 2.934 3.337 ( 0.552 2.484 5.443) 6.008 3.476 ( 5.370 -2.725 2.139) 6.390 3.600 ( -3.647 -9.951 5.025) 11.729 3.671 ( -19.259 1.460 8.906) 21.268 3.707 ( -2.999 5.696 3.077) 7.135 3.759 ( -3.150 -7.716 2.947) 8.840 3.900 ( 4.397 4.421 -1.319) 6.373 4.108 ( -6.767 0.586 -4.126) 7.947 4.186 ( 0.766 0.610 -3.377) 3.516 4.260 ( -1.857 -3.833 -14.688) 15.293 4.265 ( 2.912 0.231 0.266) 2.934 4.395 ( 4.186 -1.384 -2.716) 5.178 4.486 ( 3.110 1.759 -2.003) 4.096 4.553 ( 2.416 1.795 -2.738) 4.069 4.560 ( -1.595 5.561 -1.969) 6.111 4.609 ( 4.157 -0.369 -5.501) 6.905 4.677 ( 5.145 -1.419 -3.874) 6.595 4.758 ( 3.973 -13.244 1.115) 13.872 4.828 ( 2.618 5.482 -2.917) 6.738 5.008 ( -9.615 6.914 0.415) 11.850 5.133 ( -1.859 1.364 -1.527) 2.766 5.310 ( -0.596 -0.664 2.736) 2.878 5.454 ( 1.120 0.643 -4.835) 5.004 5.467 ( -0.775 -2.742 -1.051) 3.037 5.511 ( 2.056 -5.680 -8.430) 10.371 5.541 ( -4.188 -2.301 1.574) 5.031 5.819 ( 0.486 -0.698 -3.453) 3.557 5.904 ( -2.786 -3.420 -3.375) 5.555 6.017 ( 2.327 -1.613 -9.585) 9.994 6.136 ( 9.236 -0.545 6.358) 11.226 6.193 ( -4.813 -1.970 -15.567) 16.413 6.537 ( 1.815 3.259 -4.963) 6.208 6.814 ( -13.796 2.346 7.456) 15.857 6.973 ( 14.533 1.648 1.328) 14.686 7.302 ( -3.186 -1.024 4.084) 5.280 7.392 ( -1.571 0.048 6.201) 6.397 7.655 ( 5.414 3.819 4.441) 7.975 8.308 ( -1.811 -2.019 3.917) 4.764 8.602 ( 7.770 0.500 -0.699) 7.818 8.825 ( -6.796 -1.503 0.596) 6.985 9.149 ( 7.030 0.611 -0.384) 7.067 9.298 ( -1.554 -0.287 6.012) 6.216 9.365 ( -2.419 -0.176 5.583) 6.087 9.474 ( -9.207 0.438 1.917) 9.415 9.681 ( -1.044 -1.592 7.749) 7.980 9.817 ( 1.726 -0.383 11.507) 11.642 10.155 ( 0.055 0.725 0.982) 1.222 10.190 ( -0.944 0.518 2.298) 2.538 10.399 ( -0.703 -0.286 4.394) 4.459 10.432 ( -0.689 0.264 2.394) 2.505 10.526 ( 14.703 -0.535 -0.929) 14.742 10.588 ( -3.016 0.082 1.904) 3.568 10.922 ( 4.442 -0.514 2.536) 5.141 11.006 ( -12.200 -8.666 3.531) 15.376 11.380 ( -15.516 -2.985 10.592) 19.022 11.856 ( 4.553 6.834 3.260) 8.835 12.150 ( 8.826 2.585 -8.864) 12.773 12.287 ( -2.745 -7.071 7.029) 10.341 12.360 ( 1.229 2.962 -1.449) 3.519 12.875 ( -6.184 2.179 -14.051) 15.505 12.980 ( 3.039 -6.428 -10.567) 12.736 13.143 ( -4.884 -4.337 -9.191) 11.276 13.325 ( 0.708 -1.736 -6.882) 7.133 13.515 ( 3.945 4.622 -5.253) 8.033 13.539 ( 3.081 0.232 -3.089) 4.369 ======================= Grid point 90 (35/65) ======================= q-point: (-0.17 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 0.000 18.791 26.092) 32.154 1.851 ( 0.000 14.723 33.753) 36.824 2.597 ( 0.000 23.360 44.479) 50.241 3.022 ( -0.000 -2.305 6.213) 6.627 3.136 ( -0.000 -3.372 6.392) 7.227 3.152 ( 0.000 2.100 -0.486) 2.156 3.259 ( 0.000 1.594 3.700) 4.029 3.341 ( -0.000 -3.772 9.689) 10.397 3.378 ( 0.000 0.660 4.299) 4.349 3.548 ( -0.000 -1.389 4.634) 4.838 3.639 ( 0.000 3.636 1.303) 3.862 3.751 ( -0.000 -11.198 3.629) 11.771 3.793 ( -0.000 -1.160 -0.210) 1.179 3.902 ( 0.000 4.117 -2.582) 4.860 4.060 ( -0.000 -3.242 -3.758) 4.963 4.161 ( 0.000 2.924 -3.731) 4.740 4.274 ( -0.000 -0.189 -5.522) 5.525 4.315 ( -0.000 -4.485 -11.890) 12.708 4.422 ( 0.000 5.471 0.251) 5.477 4.466 ( -0.000 -0.186 -6.255) 6.257 4.488 ( 0.000 0.609 -1.813) 1.912 4.525 ( 0.000 6.309 -4.417) 7.702 4.665 ( 0.000 4.224 -10.160) 11.003 4.700 ( 0.000 3.808 -1.763) 4.196 4.766 ( -0.000 -2.639 -3.034) 4.021 4.811 ( 0.000 5.626 -1.240) 5.761 5.000 ( -0.000 -17.064 4.243) 17.583 5.137 ( -0.000 -2.063 -5.837) 6.191 5.327 ( -0.000 -0.917 1.562) 1.812 5.412 ( 0.000 5.542 -0.432) 5.558 5.441 ( 0.000 1.772 -0.912) 1.993 5.593 ( -0.000 -6.841 7.366) 10.053 5.630 ( -0.000 -6.076 -9.898) 11.614 5.852 ( -0.000 -1.711 -8.409) 8.582 5.903 ( -0.000 -2.672 1.139) 2.904 6.080 ( 0.000 2.209 -3.189) 3.879 6.103 ( -0.000 -0.506 -19.316) 19.322 6.251 ( 0.000 2.294 6.153) 6.567 6.560 ( -0.000 -2.404 15.583) 15.768 6.602 ( 0.000 7.417 -4.732) 8.798 7.069 ( 0.000 3.923 1.812) 4.322 7.277 ( -0.000 -2.335 3.845) 4.498 7.384 ( -0.000 -0.441 4.727) 4.748 7.642 ( 0.000 4.820 2.831) 5.590 8.318 ( -0.000 -1.700 4.731) 5.027 8.724 ( -0.000 -0.057 4.030) 4.031 8.729 ( -0.000 -1.740 -2.653) 3.173 9.240 ( 0.000 0.245 3.555) 3.563 9.292 ( 0.000 0.168 4.838) 4.841 9.293 ( -0.000 -0.718 -4.828) 4.881 9.411 ( 0.000 0.451 8.590) 8.602 9.693 ( -0.000 -1.325 7.778) 7.890 9.837 ( -0.000 -0.492 12.424) 12.434 10.137 ( 0.000 0.770 0.311) 0.830 10.175 ( 0.000 0.672 1.534) 1.675 10.395 ( -0.000 -0.371 4.845) 4.859 10.421 ( 0.000 0.461 2.697) 2.736 10.562 ( 0.000 0.071 1.289) 1.291 10.728 ( 0.000 0.007 -5.175) 5.175 10.835 ( -0.000 -4.738 -1.543) 4.983 11.096 ( -0.000 -0.437 7.528) 7.541 11.263 ( -0.000 -6.592 13.506) 15.029 11.820 ( 0.000 5.041 4.234) 6.583 12.186 ( 0.000 2.697 -8.042) 8.482 12.334 ( 0.000 2.705 -1.453) 3.071 12.389 ( -0.000 -11.825 8.029) 14.293 12.798 ( 0.000 1.967 -13.692) 13.833 13.083 ( -0.000 -5.109 -10.350) 11.542 13.160 ( -0.000 -4.663 -10.044) 11.074 13.347 ( 0.000 0.170 -5.468) 5.471 13.489 ( 0.000 3.883 -7.117) 8.108 13.558 ( 0.000 0.284 -4.417) 4.426 ======================= Grid point 93 (36/65) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 25.690 0.000 11.867) 28.298 2.462 ( 10.267 0.000 23.458) 25.607 2.536 ( 11.884 0.000 24.763) 27.467 2.765 ( 6.759 0.000 -0.400) 6.771 3.051 ( -3.148 -0.000 4.431) 5.435 3.113 ( -14.639 -0.000 16.088) 21.752 3.296 ( 4.139 0.000 -0.293) 4.150 3.324 ( 1.895 0.000 8.230) 8.445 3.348 ( -2.853 -0.000 -0.266) 2.865 3.484 ( -1.278 -0.000 3.846) 4.053 3.735 ( 17.203 0.000 13.155) 21.657 3.903 ( -6.384 -0.000 2.442) 6.836 4.064 ( -4.991 -0.000 1.624) 5.249 4.112 ( -1.740 -0.000 2.834) 3.326 4.117 ( -4.851 -0.000 1.736) 5.152 4.198 ( -0.694 -0.000 -2.565) 2.657 4.221 ( 1.632 0.000 -1.257) 2.060 4.288 ( -5.715 -0.000 1.203) 5.841 4.319 ( -2.753 -0.000 -12.040) 12.351 4.346 ( 0.135 0.000 3.235) 3.238 4.402 ( 9.007 0.000 0.344) 9.013 4.536 ( -0.864 -0.000 -5.760) 5.824 4.556 ( 5.486 0.000 1.829) 5.783 4.679 ( -0.410 -0.000 -3.549) 3.572 4.740 ( 3.814 0.000 -4.242) 5.704 4.811 ( -3.925 -0.000 -0.269) 3.934 5.006 ( -8.521 -0.000 7.469) 11.331 5.207 ( 1.573 0.000 -4.174) 4.460 5.401 ( 1.210 0.000 1.953) 2.297 5.429 ( 0.624 0.000 -2.484) 2.561 5.498 ( 2.709 0.000 -1.026) 2.897 5.568 ( 2.676 0.000 -3.258) 4.216 5.603 ( -0.294 -0.000 -4.096) 4.107 5.746 ( -1.991 -0.000 1.858) 2.723 5.854 ( -14.818 -0.000 -1.252) 14.871 5.949 ( 1.673 0.000 -11.215) 11.339 6.015 ( -3.403 -0.000 -4.878) 5.948 6.180 ( -5.208 -0.000 -21.163) 21.794 6.554 ( 4.883 0.000 -10.260) 11.363 6.731 ( 18.585 0.000 -1.370) 18.636 7.074 ( -13.785 -0.000 8.316) 16.099 7.278 ( 2.755 0.000 6.161) 6.748 7.417 ( -1.316 -0.000 7.393) 7.509 7.620 ( 8.627 0.000 7.052) 11.143 8.298 ( -3.410 -0.000 2.754) 4.383 8.535 ( 5.359 0.000 -2.066) 5.743 8.872 ( -5.011 -0.000 0.447) 5.031 9.095 ( 4.413 0.000 -0.261) 4.421 9.315 ( -2.078 -0.000 8.010) 8.276 9.374 ( 0.342 0.000 7.593) 7.600 9.656 ( -13.785 -0.000 -0.336) 13.789 9.666 ( -2.220 -0.000 8.023) 8.324 9.787 ( 1.503 0.000 9.559) 9.677 10.109 ( 9.908 0.000 0.054) 9.908 10.217 ( -1.843 -0.000 4.005) 4.409 10.320 ( 8.172 0.000 2.879) 8.664 10.429 ( -1.351 -0.000 3.888) 4.116 10.446 ( -0.015 -0.000 2.129) 2.129 10.651 ( -5.087 -0.000 2.853) 5.832 10.810 ( 6.434 0.000 4.682) 7.957 11.007 ( -16.454 -0.000 4.288) 17.004 11.561 ( -14.488 -0.000 4.596) 15.200 11.963 ( 5.898 0.000 4.302) 7.300 12.058 ( 13.698 0.000 -14.751) 20.130 12.239 ( -6.980 -0.000 3.658) 7.880 12.448 ( -1.198 -0.000 -2.236) 2.537 12.760 ( 1.540 0.000 -10.060) 10.177 13.020 ( -5.486 -0.000 -15.008) 15.979 13.159 ( -8.347 -0.000 -7.622) 11.304 13.290 ( -1.296 -0.000 -8.724) 8.820 13.464 ( 6.150 0.000 -0.254) 6.156 13.548 ( 5.652 0.000 -2.974) 6.387 ======================= Grid point 94 (37/65) ======================= q-point: (-0.50 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( 2.998 14.220 25.617) 29.452 2.555 ( -0.844 21.999 12.041) 25.093 2.801 ( 15.018 -0.357 12.512) 19.550 2.903 ( 26.259 1.836 19.355) 32.673 3.060 ( -2.133 -7.030 6.021) 9.498 3.141 ( -1.185 -15.871 10.277) 18.945 3.275 ( -2.320 1.152 -0.309) 2.609 3.342 ( -2.100 -3.209 7.449) 8.378 3.403 ( 3.511 -1.954 3.723) 5.478 3.454 ( -1.087 2.089 4.957) 5.488 3.754 ( -18.289 2.908 9.650) 20.882 3.817 ( -8.672 3.589 4.647) 10.472 3.886 ( -1.534 3.717 4.815) 6.273 3.965 ( -0.416 9.102 6.706) 11.313 4.118 ( -7.327 1.318 -5.143) 9.048 4.176 ( 4.180 0.632 -1.032) 4.351 4.220 ( -0.433 0.188 -5.744) 5.764 4.270 ( -0.789 -0.331 -6.848) 6.901 4.359 ( 3.408 -8.169 0.324) 8.857 4.406 ( 7.638 0.918 0.213) 7.696 4.524 ( 3.382 -1.979 -1.167) 4.088 4.528 ( 0.914 -1.643 -5.760) 6.059 4.652 ( 1.769 2.197 -1.324) 3.116 4.672 ( 5.024 0.335 0.395) 5.051 4.724 ( -2.066 3.825 -1.765) 4.693 4.810 ( 4.712 -2.664 2.500) 5.962 5.038 ( -1.337 -14.564 -2.013) 14.763 5.221 ( -1.060 -1.579 -1.137) 2.215 5.325 ( -3.842 9.486 -3.165) 10.712 5.405 ( -7.646 10.473 -5.206) 13.973 5.464 ( -2.101 -1.860 -3.853) 4.767 5.521 ( -0.029 4.123 -5.707) 7.040 5.593 ( 0.688 2.235 -3.128) 3.905 5.727 ( -3.702 -9.143 -7.195) 12.209 5.752 ( -2.183 -5.490 -0.155) 5.910 5.991 ( 3.635 -0.632 -13.741) 14.227 6.115 ( 0.156 -1.103 -11.323) 11.378 6.134 ( 6.958 -1.532 -1.307) 7.244 6.570 ( -3.460 0.238 -0.224) 3.476 6.873 ( -10.252 1.625 1.724) 10.523 6.983 ( 15.205 -0.330 1.862) 15.322 7.276 ( -3.940 -0.909 5.405) 6.750 7.400 ( -0.707 0.443 6.352) 6.406 7.724 ( 6.200 1.574 3.620) 7.350 8.269 ( -1.591 -0.943 3.767) 4.196 8.609 ( 5.030 0.014 -3.237) 5.982 8.805 ( -4.525 -0.151 0.222) 4.533 9.165 ( 6.135 0.522 -0.844) 6.215 9.289 ( -1.527 -0.303 7.244) 7.410 9.360 ( -3.104 -0.117 5.151) 6.015 9.484 ( -8.509 0.307 2.336) 8.829 9.646 ( -1.310 -0.968 7.527) 7.701 9.810 ( 1.369 -0.131 11.340) 11.423 10.173 ( 0.742 0.531 0.689) 1.143 10.198 ( -0.734 0.088 2.779) 2.876 10.402 ( -0.684 0.611 4.396) 4.491 10.428 ( -0.107 -0.672 2.427) 2.521 10.506 ( 11.273 -0.741 1.904) 11.456 10.589 ( -3.137 0.039 1.924) 3.681 10.831 ( -11.226 -3.486 4.586) 12.618 10.924 ( 9.606 -0.201 6.251) 11.462 11.342 ( -15.979 -0.555 7.418) 17.626 11.998 ( 2.472 3.905 2.829) 5.419 12.156 ( -4.146 -2.642 5.361) 7.274 12.199 ( 4.837 0.256 -9.567) 10.724 12.451 ( 4.312 3.146 -4.639) 7.072 12.837 ( 4.540 -3.840 -8.867) 10.676 12.918 ( -6.852 0.998 -15.249) 16.747 13.053 ( -7.549 -2.310 -8.056) 11.279 13.282 ( -0.491 -1.125 -8.404) 8.493 13.536 ( 3.482 -0.017 -0.879) 3.591 13.612 ( 4.299 2.217 -3.942) 6.240 ======================= Grid point 95 (38/65) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 0.000 24.448 18.073) 30.403 2.289 ( 0.000 18.962 28.297) 34.063 2.960 ( -0.000 -3.201 9.473) 9.999 3.033 ( 0.000 1.233 14.386) 14.439 3.200 ( 0.000 1.916 0.460) 1.971 3.226 ( 0.000 8.736 12.358) 15.134 3.276 ( -0.000 -0.811 9.292) 9.328 3.338 ( 0.000 2.143 14.074) 14.237 3.411 ( 0.000 2.059 10.719) 10.915 3.423 ( -0.000 -12.881 6.136) 14.268 3.520 ( 0.000 0.507 3.323) 3.362 3.711 ( 0.000 5.806 10.071) 11.624 3.725 ( 0.000 3.141 1.146) 3.344 3.990 ( 0.000 1.959 -3.106) 3.672 4.021 ( -0.000 -1.167 -4.986) 5.120 4.209 ( 0.000 1.065 -4.155) 4.289 4.216 ( -0.000 -1.240 -11.223) 11.292 4.275 ( -0.000 -1.529 -3.325) 3.660 4.459 ( 0.000 0.462 -4.486) 4.510 4.499 ( 0.000 0.187 4.281) 4.285 4.551 ( -0.000 -9.353 -0.308) 9.358 4.590 ( -0.000 -0.775 -1.203) 1.431 4.638 ( 0.000 2.340 -1.795) 2.949 4.668 ( 0.000 0.020 -2.910) 2.910 4.694 ( -0.000 -1.744 -2.107) 2.735 4.916 ( 0.000 1.921 -3.890) 4.339 5.092 ( 0.000 12.210 -6.009) 13.609 5.173 ( 0.000 10.673 -6.917) 12.718 5.227 ( -0.000 -9.289 1.549) 9.417 5.307 ( -0.000 -13.951 1.592) 14.041 5.466 ( -0.000 -0.625 -4.219) 4.265 5.503 ( 0.000 0.666 -5.756) 5.795 5.552 ( 0.000 4.883 -2.930) 5.695 5.788 ( -0.000 -4.778 -8.308) 9.584 5.809 ( -0.000 -5.195 -1.543) 5.419 6.070 ( -0.000 -1.919 -10.013) 10.195 6.074 ( -0.000 -1.783 -20.316) 20.394 6.276 ( 0.000 0.139 8.459) 8.460 6.501 ( -0.000 -2.061 13.484) 13.641 6.763 ( 0.000 4.597 -8.198) 9.399 7.148 ( 0.000 1.771 3.890) 4.274 7.209 ( -0.000 -2.648 3.577) 4.451 7.388 ( 0.000 0.630 5.887) 5.921 7.743 ( 0.000 3.030 2.275) 3.789 8.273 ( -0.000 -1.602 4.330) 4.617 8.676 ( -0.000 -2.123 -3.246) 3.878 8.747 ( 0.000 1.565 1.041) 1.880 9.252 ( 0.000 0.755 4.963) 5.020 9.274 ( -0.000 -0.662 -5.002) 5.045 9.291 ( -0.000 -0.339 5.255) 5.266 9.425 ( 0.000 0.577 7.884) 7.905 9.653 ( -0.000 -1.621 7.571) 7.743 9.825 ( -0.000 -0.399 12.086) 12.093 10.161 ( 0.000 1.022 0.243) 1.051 10.190 ( 0.000 0.402 1.785) 1.829 10.390 ( 0.000 0.098 5.000) 5.001 10.428 ( -0.000 -0.069 2.620) 2.621 10.565 ( 0.000 0.085 1.309) 1.311 10.681 ( -0.000 -6.147 8.502) 10.491 10.728 ( 0.000 0.021 -4.988) 4.988 11.084 ( -0.000 -0.420 7.488) 7.500 11.154 ( -0.000 -2.100 10.874) 11.075 11.957 ( 0.000 5.244 3.380) 6.239 12.178 ( -0.000 -5.760 7.885) 9.765 12.226 ( 0.000 0.649 -8.836) 8.859 12.446 ( 0.000 5.291 -4.178) 6.742 12.837 ( 0.000 1.336 -14.592) 14.653 12.949 ( -0.000 -4.915 -9.343) 10.557 13.027 ( -0.000 -5.191 -9.093) 10.471 13.302 ( -0.000 -2.275 -8.012) 8.329 13.561 ( 0.000 0.204 -1.915) 1.926 13.606 ( 0.000 3.971 -5.026) 6.405 ======================= Grid point 101 (39/65) ======================= q-point: (-0.50 0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( -0.000 -0.000 31.309) 31.309 2.637 ( -0.000 -0.000 26.550) 26.550 2.868 ( -0.000 -0.000 7.242) 7.242 2.868 ( 0.000 0.000 -1.210) 1.210 3.188 ( -0.000 -0.000 4.533) 4.533 3.215 ( 0.000 0.000 5.910) 5.910 3.233 ( -0.000 -0.000 0.935) 0.935 3.273 ( -0.000 -0.000 16.378) 16.378 3.404 ( -0.000 -0.000 17.926) 17.926 3.466 ( 0.000 0.000 6.048) 6.048 3.552 ( -0.000 -0.000 4.736) 4.736 3.780 ( -0.000 -0.000 2.580) 2.580 3.908 ( -0.000 -0.000 1.403) 1.403 3.998 ( -0.000 -0.000 -3.475) 3.475 4.129 ( -0.000 -0.000 6.627) 6.627 4.187 ( -0.000 -0.000 -3.258) 3.258 4.224 ( -0.000 -0.000 -5.092) 5.092 4.266 ( -0.000 -0.000 -13.719) 13.719 4.312 ( 0.000 0.000 2.445) 2.445 4.488 ( -0.000 -0.000 4.529) 4.529 4.511 ( -0.000 -0.000 -7.981) 7.981 4.555 ( -0.000 -0.000 0.645) 0.645 4.675 ( -0.000 -0.000 1.348) 1.348 4.695 ( -0.000 -0.000 -3.625) 3.625 4.719 ( -0.000 -0.000 2.671) 2.671 4.896 ( -0.000 -0.000 -2.426) 2.426 4.908 ( -0.000 -0.000 -2.038) 2.038 5.109 ( -0.000 -0.000 5.245) 5.245 5.395 ( 0.000 0.000 -11.541) 11.541 5.418 ( -0.000 -0.000 -0.410) 0.410 5.430 ( -0.000 -0.000 -13.155) 13.155 5.579 ( 0.000 0.000 -5.801) 5.801 5.623 ( -0.000 -0.000 -2.698) 2.698 5.638 ( -0.000 -0.000 -6.729) 6.729 5.674 ( -0.000 -0.000 1.309) 1.309 6.039 ( -0.000 -0.000 -13.281) 13.281 6.043 ( -0.000 -0.000 -22.341) 22.341 6.276 ( -0.000 -0.000 8.800) 8.800 6.473 ( -0.000 -0.000 12.927) 12.927 6.818 ( -0.000 -0.000 -8.837) 8.837 7.163 ( -0.000 -0.000 5.371) 5.371 7.173 ( -0.000 -0.000 3.458) 3.458 7.399 ( -0.000 -0.000 5.863) 5.863 7.783 ( -0.000 -0.000 1.859) 1.859 8.251 ( -0.000 -0.000 4.251) 4.251 8.646 ( -0.000 -0.000 -3.581) 3.581 8.771 ( -0.000 -0.000 -0.643) 0.643 9.266 ( -0.000 -0.000 -5.056) 5.056 9.274 ( 0.000 0.000 3.882) 3.882 9.275 ( -0.000 -0.000 7.367) 7.367 9.433 ( -0.000 -0.000 7.479) 7.479 9.629 ( -0.000 -0.000 7.310) 7.310 9.820 ( -0.000 -0.000 11.991) 11.991 10.177 ( -0.000 -0.000 -0.343) 0.343 10.193 ( -0.000 -0.000 2.445) 2.445 10.399 ( -0.000 -0.000 5.186) 5.186 10.420 ( -0.000 -0.000 2.843) 2.843 10.566 ( -0.000 -0.000 1.330) 1.330 10.599 ( -0.000 -0.000 11.311) 11.311 10.729 ( -0.000 -0.000 -4.903) 4.903 11.078 ( -0.000 -0.000 7.471) 7.471 11.133 ( -0.000 -0.000 8.490) 8.490 12.045 ( -0.000 -0.000 2.185) 2.185 12.090 ( -0.000 -0.000 7.569) 7.569 12.232 ( -0.000 -0.000 -8.464) 8.464 12.525 ( -0.000 -0.000 -6.536) 6.536 12.861 ( -0.000 -0.000 -16.193) 16.193 12.877 ( -0.000 -0.000 -7.519) 7.519 12.952 ( -0.000 -0.000 -8.325) 8.325 13.271 ( -0.000 -0.000 -8.608) 8.608 13.563 ( -0.000 -0.000 -0.632) 0.632 13.659 ( -0.000 -0.000 -4.076) 4.076 ======================= Grid point 117 (40/65) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 0.000 0.000 33.739) 33.739 2.297 ( 0.000 0.000 28.227) 28.227 3.065 ( 0.000 0.000 -3.683) 3.683 3.206 ( 0.000 0.000 29.473) 29.473 3.206 ( 0.000 0.000 9.514) 9.514 3.294 ( 0.000 0.000 14.975) 14.975 3.347 ( 0.000 0.000 6.923) 6.923 3.401 ( 0.000 0.000 1.467) 1.467 3.599 ( 0.000 0.000 3.997) 3.997 3.606 ( 0.000 0.000 6.714) 6.714 3.643 ( 0.000 0.000 3.012) 3.012 3.754 ( 0.000 0.000 3.498) 3.498 3.803 ( 0.000 0.000 2.091) 2.091 3.976 ( 0.000 0.000 -10.325) 10.325 3.985 ( 0.000 0.000 0.827) 0.827 3.996 ( 0.000 0.000 -5.459) 5.459 4.040 ( 0.000 0.000 -16.615) 16.615 4.173 ( 0.000 0.000 -6.746) 6.746 4.223 ( 0.000 0.000 -13.897) 13.897 4.287 ( 0.000 0.000 -1.406) 1.406 4.352 ( 0.000 0.000 0.787) 0.787 4.452 ( 0.000 0.000 -7.418) 7.418 4.532 ( 0.000 0.000 2.757) 2.757 4.653 ( 0.000 0.000 -3.479) 3.479 4.726 ( 0.000 0.000 -6.372) 6.372 4.762 ( 0.000 0.000 0.365) 0.365 4.987 ( 0.000 0.000 -6.469) 6.469 5.264 ( 0.000 0.000 -7.761) 7.761 5.323 ( 0.000 0.000 -2.679) 2.679 5.335 ( 0.000 0.000 -6.462) 6.462 5.437 ( 0.000 0.000 3.974) 3.974 5.648 ( 0.000 0.000 -2.120) 2.120 5.652 ( 0.000 0.000 -1.758) 1.758 5.822 ( 0.000 0.000 -6.068) 6.068 5.923 ( 0.000 0.000 3.721) 3.721 5.978 ( 0.000 0.000 0.367) 0.367 5.989 ( 0.000 0.000 -7.156) 7.156 6.068 ( 0.000 0.000 -5.622) 5.622 6.679 ( 0.000 0.000 13.439) 13.439 6.910 ( 0.000 0.000 14.740) 14.740 7.048 ( 0.000 0.000 1.535) 1.535 7.339 ( 0.000 0.000 -0.615) 0.615 7.483 ( 0.000 0.000 4.650) 4.650 7.608 ( 0.000 0.000 0.985) 0.985 8.456 ( 0.000 0.000 6.394) 6.394 8.707 ( 0.000 0.000 -2.273) 2.273 8.838 ( 0.000 0.000 6.177) 6.177 9.207 ( 0.000 0.000 -5.373) 5.373 9.282 ( 0.000 0.000 2.067) 2.067 9.341 ( 0.000 0.000 0.847) 0.847 9.623 ( 0.000 0.000 12.972) 12.972 9.908 ( 0.000 0.000 11.409) 11.409 10.111 ( 0.000 0.000 14.523) 14.523 10.125 ( 0.000 0.000 -0.589) 0.589 10.187 ( 0.000 0.000 0.798) 0.798 10.468 ( 0.000 0.000 2.832) 2.832 10.493 ( 0.000 0.000 4.100) 4.100 10.578 ( 0.000 0.000 -0.142) 0.142 10.613 ( 0.000 0.000 -6.335) 6.335 10.776 ( 0.000 0.000 -7.104) 7.104 11.277 ( 0.000 0.000 10.591) 10.591 11.557 ( 0.000 0.000 10.573) 10.573 11.872 ( 0.000 0.000 8.184) 8.184 11.979 ( 0.000 0.000 -10.477) 10.477 12.310 ( 0.000 0.000 2.754) 2.754 12.385 ( 0.000 0.000 -16.810) 16.810 12.694 ( 0.000 0.000 -3.604) 3.604 12.939 ( 0.000 0.000 -8.145) 8.145 12.976 ( 0.000 0.000 -14.678) 14.678 13.251 ( 0.000 0.000 -5.325) 5.325 13.328 ( 0.000 0.000 -3.562) 3.562 13.443 ( 0.000 0.000 -5.174) 5.174 ======================= Grid point 118 (41/65) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 10.627 -3.449 31.654) 33.568 2.318 ( -0.871 -5.519 28.823) 29.359 3.057 ( -7.912 1.702 4.831) 9.425 3.107 ( -4.127 -2.270 1.634) 4.985 3.233 ( -3.625 0.946 8.800) 9.564 3.331 ( 1.311 0.636 6.869) 7.022 3.340 ( -4.218 -0.386 8.639) 9.622 3.436 ( 11.485 -6.107 28.067) 30.935 3.519 ( -8.048 0.399 1.213) 8.149 3.641 ( -1.310 -3.436 4.730) 5.991 3.712 ( -3.173 -4.753 4.056) 7.008 3.752 ( 11.706 -0.355 0.708) 11.733 3.858 ( 3.966 -0.498 1.144) 4.158 3.948 ( -0.406 3.679 -0.184) 3.706 3.976 ( -1.339 -3.846 -9.090) 9.960 4.037 ( 4.525 -0.290 -4.435) 6.343 4.051 ( 4.433 3.581 -14.132) 15.238 4.214 ( 4.004 0.233 -5.985) 7.205 4.249 ( -1.235 -1.005 -6.959) 7.139 4.339 ( 1.670 -4.634 -3.939) 6.307 4.372 ( -0.306 -4.223 -1.050) 4.362 4.465 ( 1.873 -1.935 -6.882) 7.390 4.535 ( 1.093 0.044 3.926) 4.075 4.589 ( -3.464 0.034 -2.687) 4.384 4.669 ( -6.136 1.418 -5.244) 8.195 4.923 ( 9.957 -0.989 2.502) 10.314 5.009 ( 6.955 1.091 -7.694) 10.429 5.225 ( -3.144 -0.738 -6.820) 7.546 5.286 ( 0.442 6.060 1.668) 6.301 5.366 ( 2.205 0.637 -4.569) 5.113 5.470 ( 7.461 2.481 -1.774) 8.060 5.575 ( -0.856 7.014 -4.617) 8.440 5.668 ( -5.059 2.531 -3.978) 6.915 5.717 ( -3.507 0.395 2.174) 4.145 5.943 ( -1.561 1.156 1.761) 2.622 5.979 ( 5.749 2.142 -5.172) 8.024 6.006 ( 1.638 0.103 -7.070) 7.258 6.096 ( -3.080 -6.438 -6.140) 9.415 6.469 ( -20.408 0.313 12.320) 23.840 6.920 ( -16.636 -1.087 -0.477) 16.678 7.056 ( 13.004 0.667 12.012) 17.716 7.359 ( 1.863 0.431 0.074) 1.913 7.507 ( 3.458 -0.003 5.722) 6.685 7.633 ( 0.932 -2.215 2.428) 3.416 8.450 ( 0.411 1.406 5.599) 5.788 8.620 ( -7.900 0.662 0.615) 7.951 8.903 ( 6.407 0.916 3.419) 7.320 9.121 ( -6.450 -0.135 -1.671) 6.664 9.367 ( 3.266 -0.155 1.635) 3.655 9.401 ( 10.535 0.020 -0.616) 10.553 9.618 ( -0.497 -0.149 11.747) 11.759 9.907 ( 0.436 0.666 11.162) 11.190 10.073 ( -4.206 0.346 12.956) 13.626 10.143 ( 0.848 -0.250 -0.883) 1.249 10.209 ( 2.474 -0.385 1.457) 2.897 10.456 ( -12.273 0.284 -4.294) 13.005 10.471 ( 0.088 -0.189 2.612) 2.621 10.493 ( -1.093 -0.193 2.837) 3.046 10.620 ( 5.192 -0.085 1.380) 5.373 10.910 ( 10.336 0.759 -6.130) 12.041 11.176 ( -6.612 0.820 7.193) 9.804 11.683 ( 13.101 1.614 10.432) 16.825 11.767 ( -13.703 -2.624 -1.476) 14.029 11.985 ( -1.259 -0.800 -0.766) 1.677 12.299 ( 0.029 -0.529 -0.786) 0.948 12.461 ( 6.552 0.284 -10.907) 12.727 12.657 ( -1.452 3.026 -2.047) 3.932 12.861 ( -5.134 2.656 -12.077) 13.389 13.008 ( 3.834 1.799 -12.159) 12.876 13.231 ( -1.652 1.731 -7.832) 8.189 13.333 ( -1.442 -2.937 -1.664) 3.670 13.440 ( -1.512 -1.103 -4.626) 4.991 ======================= Grid point 119 (42/65) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( 12.628 -3.573 25.188) 28.401 2.441 ( 6.773 -8.625 28.380) 30.425 2.833 ( -15.244 2.427 12.912) 20.124 3.000 ( -13.700 8.585 15.121) 22.137 3.153 ( 3.092 -2.194 -3.502) 5.161 3.345 ( -2.168 -2.103 3.203) 4.402 3.355 ( -1.551 -1.161 3.687) 4.165 3.393 ( -2.680 1.228 4.523) 5.399 3.664 ( 0.949 -7.620 5.085) 9.209 3.726 ( -1.397 -5.418 1.241) 5.731 3.782 ( 7.318 -2.272 7.085) 10.436 3.841 ( 3.615 0.108 -0.376) 3.636 3.906 ( 4.760 1.100 7.970) 9.349 3.986 ( 8.538 0.310 -5.544) 10.184 4.020 ( -2.182 -5.494 -11.618) 13.035 4.107 ( 7.264 -1.757 -0.336) 7.481 4.154 ( 10.330 0.373 -1.663) 10.470 4.223 ( -2.220 -0.630 -4.892) 5.409 4.247 ( 0.891 -1.474 -2.358) 2.920 4.328 ( -2.063 2.741 -3.343) 4.790 4.467 ( 0.347 -7.389 0.175) 7.399 4.487 ( -5.153 2.947 -3.170) 6.730 4.537 ( -5.235 0.617 -1.398) 5.454 4.561 ( 4.059 -1.961 1.740) 4.832 4.681 ( 4.901 -8.780 -0.584) 10.072 4.864 ( -5.062 8.685 3.154) 10.536 5.174 ( 1.980 -0.280 0.620) 2.094 5.214 ( 7.482 5.999 0.464) 9.601 5.255 ( 1.706 -0.998 -5.933) 6.254 5.383 ( 0.444 1.828 -4.341) 4.731 5.427 ( -2.494 6.935 -6.507) 9.831 5.467 ( -6.208 5.128 2.733) 8.504 5.621 ( 10.297 0.225 -7.727) 12.876 5.742 ( 3.655 0.574 -0.799) 3.785 5.896 ( -3.515 -0.202 3.511) 4.972 6.016 ( -1.219 -1.617 -9.442) 9.657 6.070 ( 9.916 3.184 -4.863) 11.494 6.095 ( -4.010 0.549 -1.984) 4.508 6.195 ( -13.769 -2.827 -2.396) 14.259 6.632 ( -23.702 -1.041 -3.866) 24.038 7.213 ( 9.082 0.159 7.825) 11.989 7.361 ( -1.516 -0.135 1.464) 2.112 7.579 ( 5.804 -0.001 7.298) 9.325 7.666 ( -0.774 -2.124 5.133) 5.609 8.435 ( 0.880 2.134 3.705) 4.365 8.506 ( -6.512 0.121 1.653) 6.719 8.971 ( 5.039 1.673 2.483) 5.862 9.050 ( -4.300 -0.978 0.431) 4.431 9.428 ( 4.443 -0.172 3.702) 5.786 9.515 ( 2.324 0.248 4.966) 5.489 9.659 ( 8.719 -0.404 3.155) 9.281 9.907 ( 0.987 1.115 10.062) 10.172 10.003 ( -4.316 0.269 11.464) 12.252 10.079 ( -11.308 -0.354 -1.327) 11.391 10.259 ( 3.316 -0.407 1.903) 3.845 10.334 ( -3.158 -0.129 -1.109) 3.349 10.475 ( 0.073 -0.206 1.826) 1.839 10.486 ( -0.266 0.148 2.047) 2.070 10.712 ( 6.824 -0.098 3.560) 7.698 10.919 ( -6.486 0.062 5.261) 8.352 11.215 ( 14.016 3.761 -7.978) 16.560 11.580 ( -17.168 -4.741 -7.386) 19.281 11.832 ( 10.019 2.687 10.243) 14.578 11.959 ( -4.147 -1.773 5.571) 7.168 12.332 ( 2.872 -1.036 0.014) 3.053 12.478 ( -0.900 3.844 1.231) 4.136 12.644 ( 1.092 -1.930 -10.058) 10.299 12.759 ( -2.668 4.063 -14.781) 15.559 13.046 ( 4.386 1.438 -11.096) 12.018 13.169 ( -3.102 2.039 -9.685) 10.372 13.357 ( -0.701 -3.236 -0.848) 3.418 13.423 ( -2.376 -0.620 -3.264) 4.085 ======================= Grid point 120 (43/65) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( -13.348 3.252 18.545) 23.079 2.576 ( 13.348 -3.252 18.545) 23.079 2.701 ( 9.542 -7.373 22.982) 25.954 2.701 ( -9.542 7.373 22.982) 25.954 3.242 ( -3.042 -0.721 -4.021) 5.093 3.242 ( 3.042 0.721 -4.021) 5.093 3.383 ( -1.961 -3.759 7.462) 8.583 3.383 ( 1.961 3.759 7.462) 8.583 3.746 ( -2.036 -5.404 1.584) 5.988 3.746 ( 2.036 5.404 1.584) 5.988 3.802 ( -1.285 -4.515 -0.444) 4.716 3.802 ( 1.285 4.515 -0.444) 4.716 4.021 ( -7.142 -6.001 -14.831) 17.521 4.021 ( 7.142 6.001 -14.831) 17.521 4.151 ( 2.326 -8.417 5.796) 10.481 4.151 ( -2.326 8.417 5.796) 10.481 4.220 ( 0.616 -2.731 -1.875) 3.370 4.220 ( -0.616 2.731 -1.875) 3.370 4.311 ( -0.275 -1.029 -0.848) 1.361 4.311 ( 0.275 1.029 -0.848) 1.361 4.405 ( 4.377 -4.468 1.638) 6.466 4.405 ( -4.377 4.468 1.638) 6.466 4.609 ( 1.757 -8.449 1.023) 8.691 4.609 ( -1.757 8.449 1.023) 8.691 4.747 ( -5.108 -1.649 8.260) 9.851 4.747 ( 5.108 1.649 8.260) 9.851 5.184 ( 0.183 -6.582 -1.476) 6.748 5.184 ( -0.183 6.582 -1.476) 6.748 5.289 ( 0.665 -3.346 -3.081) 4.597 5.289 ( -0.665 3.346 -3.081) 4.597 5.415 ( -0.844 -0.653 -5.970) 6.065 5.415 ( 0.844 0.653 -5.970) 6.065 5.762 ( -4.192 -0.545 -2.785) 5.062 5.762 ( 4.192 0.545 -2.785) 5.062 5.892 ( -5.485 -0.783 5.390) 7.730 5.892 ( 5.485 0.783 5.390) 7.730 6.096 ( -6.282 -4.648 -12.374) 14.635 6.096 ( 6.282 4.648 -12.374) 14.635 6.304 ( -21.242 -1.592 -6.331) 22.222 6.304 ( 21.242 1.592 -6.331) 22.222 7.315 ( -4.957 -0.187 3.996) 6.370 7.315 ( 4.957 0.187 3.996) 6.370 7.650 ( -4.184 -1.037 7.189) 8.382 7.650 ( 4.184 1.037 7.189) 8.382 8.441 ( -3.294 -1.428 2.200) 4.211 8.441 ( 3.294 1.428 2.200) 4.211 9.011 ( -3.793 -1.712 1.864) 4.560 9.011 ( 3.793 1.712 1.864) 4.560 9.490 ( -3.567 0.113 6.159) 7.119 9.490 ( 3.567 -0.113 6.159) 7.119 9.841 ( -12.130 0.747 -0.514) 12.164 9.841 ( 12.130 -0.747 -0.514) 12.164 9.959 ( -0.097 -0.338 9.763) 9.769 9.959 ( 0.097 0.338 9.763) 9.769 10.305 ( -2.255 0.146 1.454) 2.687 10.305 ( 2.255 -0.146 1.454) 2.687 10.480 ( -0.168 -0.160 1.256) 1.278 10.480 ( 0.168 0.160 1.256) 1.278 10.814 ( -7.188 0.035 5.283) 8.921 10.814 ( 7.188 -0.035 5.283) 8.921 11.392 ( -17.282 -5.398 -10.028) 20.697 11.392 ( 17.282 5.398 -10.028) 20.697 11.912 ( -6.347 -2.850 9.133) 11.481 11.912 ( 6.347 2.850 9.133) 11.481 12.401 ( 0.841 -1.729 2.520) 3.169 12.401 ( -0.841 1.729 2.520) 3.169 12.691 ( -0.110 -4.150 -14.084) 14.683 12.691 ( 0.110 4.150 -14.084) 14.683 13.101 ( -4.113 0.280 -10.385) 11.173 13.101 ( 4.113 -0.280 -10.385) 11.173 13.390 ( 1.406 -1.219 -1.683) 2.509 13.390 ( -1.406 1.219 -1.683) 2.509 ======================= Grid point 125 (44/65) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( 6.153 0.000 28.415) 29.073 2.336 ( 20.145 0.000 31.408) 37.314 2.908 ( -10.324 -0.000 8.002) 13.062 3.120 ( 3.402 0.000 -3.356) 4.779 3.184 ( -12.136 -0.000 13.513) 18.163 3.231 ( -1.157 -0.000 6.763) 6.861 3.382 ( 3.804 0.000 7.077) 8.034 3.395 ( -7.376 -0.000 -3.312) 8.085 3.571 ( -6.227 -0.000 4.594) 7.739 3.593 ( 4.239 0.000 9.030) 9.976 3.628 ( 10.632 0.000 22.537) 24.919 3.903 ( 0.326 0.000 -8.881) 8.887 3.932 ( 1.946 0.000 -3.053) 3.620 3.953 ( 7.663 0.000 -3.607) 8.470 3.981 ( 7.088 0.000 -5.827) 9.176 4.076 ( 2.985 0.000 -1.673) 3.422 4.171 ( 7.612 0.000 -10.861) 13.263 4.252 ( -3.416 -0.000 -2.827) 4.434 4.293 ( 3.944 0.000 1.167) 4.113 4.329 ( 4.285 0.000 -2.458) 4.940 4.342 ( 0.243 0.000 -5.437) 5.443 4.475 ( 2.402 0.000 -7.622) 7.992 4.539 ( -6.835 -0.000 -1.673) 7.037 4.554 ( -1.382 -0.000 -2.196) 2.595 4.601 ( 2.149 0.000 4.132) 4.657 4.956 ( -1.451 -0.000 0.800) 1.657 5.164 ( -2.914 -0.000 -5.038) 5.820 5.218 ( 13.683 0.000 -4.582) 14.430 5.315 ( 0.369 0.000 0.244) 0.442 5.437 ( 4.204 0.000 -1.311) 4.404 5.547 ( -3.045 -0.000 2.615) 4.014 5.598 ( -7.593 -0.000 0.659) 7.622 5.657 ( 8.638 0.000 -4.965) 9.963 5.714 ( 3.305 0.000 -2.176) 3.957 5.866 ( -9.818 -0.000 5.528) 11.267 5.925 ( -4.713 -0.000 -12.135) 13.018 6.093 ( 2.333 0.000 -4.592) 5.150 6.106 ( 5.768 0.000 -7.899) 9.781 6.177 ( -14.027 -0.000 4.240) 14.653 6.616 ( -23.467 -0.000 -2.088) 23.560 7.216 ( 8.520 0.000 7.976) 11.671 7.361 ( -1.477 -0.000 0.798) 1.679 7.578 ( 6.072 0.000 7.349) 9.533 7.634 ( 0.245 0.000 5.810) 5.815 8.467 ( 0.641 0.000 3.784) 3.837 8.508 ( -7.575 -0.000 2.275) 7.909 8.994 ( 5.093 0.000 2.123) 5.518 9.037 ( -4.863 -0.000 0.485) 4.887 9.425 ( 4.523 0.000 3.527) 5.736 9.518 ( 2.055 0.000 5.290) 5.675 9.653 ( 8.784 0.000 3.094) 9.313 9.921 ( 0.918 0.000 10.404) 10.444 10.008 ( -4.486 -0.000 11.462) 12.308 10.075 ( -11.587 -0.000 -1.775) 11.722 10.253 ( 3.547 0.000 1.977) 4.061 10.332 ( -2.963 -0.000 -1.176) 3.187 10.471 ( 0.064 0.000 1.619) 1.620 10.488 ( -0.266 -0.000 2.311) 2.327 10.711 ( 6.921 0.000 3.610) 7.806 10.920 ( -6.704 -0.000 5.390) 8.602 11.265 ( 15.085 0.000 -10.264) 18.246 11.512 ( -17.744 -0.000 -4.166) 18.227 11.870 ( 10.336 0.000 8.382) 13.308 11.937 ( -4.518 -0.000 4.995) 6.735 12.319 ( 2.633 0.000 0.078) 2.634 12.534 ( 2.260 0.000 -11.136) 11.363 12.616 ( -6.030 -0.000 2.415) 6.495 12.812 ( -3.455 -0.000 -15.956) 16.326 13.066 ( 2.773 0.000 -11.770) 12.092 13.197 ( -4.835 -0.000 -9.144) 10.344 13.313 ( 1.941 0.000 0.090) 1.943 13.416 ( -0.642 -0.000 -4.160) 4.209 ======================= Grid point 126 (45/65) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 14.848 -3.213 22.994) 27.560 2.639 ( 20.959 2.968 27.907) 35.027 2.752 ( -4.474 7.064 9.335) 12.532 2.952 ( -8.262 9.874 19.784) 23.605 3.194 ( 4.620 -1.140 -3.575) 5.952 3.257 ( -2.147 -6.208 7.915) 10.286 3.302 ( -3.180 1.796 -3.573) 5.109 3.435 ( 3.235 0.607 8.042) 8.690 3.554 ( -2.973 -8.474 5.026) 10.291 3.600 ( -2.734 -3.592 3.622) 5.787 3.853 ( 5.443 -4.206 5.503) 8.809 3.896 ( -0.260 -1.294 -8.327) 8.431 3.946 ( 3.990 2.059 -2.316) 5.052 4.005 ( 3.747 0.886 -0.577) 3.894 4.107 ( -1.477 -1.547 -0.819) 2.290 4.160 ( 8.157 0.127 -7.811) 11.295 4.186 ( 4.255 0.663 -4.115) 5.957 4.282 ( 2.921 -2.553 0.054) 3.880 4.311 ( 0.965 3.963 -2.263) 4.665 4.365 ( 4.223 1.994 -2.153) 5.142 4.385 ( -7.113 -0.146 -1.983) 7.386 4.402 ( 0.914 -2.064 -1.251) 2.581 4.500 ( -2.128 0.399 -0.216) 2.176 4.593 ( 3.889 -4.477 -4.456) 7.418 4.698 ( 6.891 -1.891 10.132) 12.398 4.876 ( -5.344 4.523 2.639) 7.482 5.133 ( -2.617 0.354 -1.429) 3.003 5.283 ( -0.776 1.706 1.926) 2.687 5.360 ( 2.972 2.597 -0.784) 4.024 5.428 ( -3.428 3.155 -1.873) 5.022 5.453 ( -3.535 5.411 -2.133) 6.806 5.460 ( -0.777 6.619 -6.092) 9.029 5.728 ( -12.627 -5.256 8.481) 16.093 5.767 ( 0.844 -1.399 -4.468) 4.757 5.804 ( 10.434 -0.227 -1.670) 10.570 5.881 ( -5.691 -1.735 1.489) 6.133 5.945 ( -7.506 -6.072 -11.524) 15.034 6.124 ( -9.408 -1.392 -11.094) 14.612 6.300 ( -5.863 1.641 -6.138) 8.646 6.334 ( 14.199 -0.035 -6.940) 15.805 7.310 ( 1.848 0.306 4.244) 4.639 7.323 ( -1.068 -0.128 3.183) 3.360 7.622 ( -2.938 -0.881 7.738) 8.324 7.665 ( 5.411 0.226 6.996) 8.848 8.416 ( -4.885 -0.466 2.846) 5.672 8.475 ( 1.570 0.923 1.443) 2.323 8.978 ( -4.180 -0.791 2.199) 4.789 9.048 ( 3.374 0.969 1.356) 3.763 9.487 ( 3.323 -0.080 5.800) 6.685 9.492 ( -3.423 0.014 6.558) 7.398 9.821 ( 9.721 -0.584 0.844) 9.775 9.852 ( -14.053 0.183 -1.524) 14.136 9.956 ( 1.417 0.037 10.649) 10.743 9.970 ( 1.737 0.356 8.644) 8.824 10.301 ( 2.666 -0.076 1.529) 3.075 10.308 ( -1.857 0.049 1.527) 2.405 10.474 ( 0.217 -0.155 0.764) 0.809 10.483 ( -0.374 0.024 1.433) 1.481 10.814 ( 6.948 0.027 5.476) 8.846 10.816 ( -6.627 0.051 5.148) 8.391 11.276 ( -16.854 -2.973 -4.466) 17.688 11.496 ( 17.530 2.415 -14.427) 22.832 11.859 ( -7.047 -1.202 9.038) 11.523 11.976 ( 6.103 1.736 7.251) 9.635 12.361 ( 1.758 -0.779 3.362) 3.873 12.476 ( -4.846 3.493 -0.206) 5.977 12.577 ( -2.897 -4.523 -9.532) 10.941 12.761 ( -2.723 1.396 -16.653) 16.932 13.094 ( 1.104 -0.157 -11.309) 11.364 13.107 ( -6.798 0.072 -9.434) 11.629 13.373 ( 5.054 -0.261 -0.364) 5.073 13.424 ( 2.376 1.034 -2.800) 3.815 ======================= Grid point 127 (46/65) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( -4.061 12.214 14.562) 19.434 2.716 ( -2.860 12.563 24.378) 27.573 2.802 ( 20.083 -4.395 15.600) 25.807 2.909 ( 18.790 5.540 21.803) 29.311 3.212 ( -0.694 2.284 -2.972) 3.812 3.303 ( -0.898 -4.256 8.042) 9.143 3.335 ( 7.372 -1.374 -0.631) 7.525 3.459 ( 2.683 2.792 6.827) 7.849 3.611 ( -4.507 -7.108 2.913) 8.907 3.645 ( -1.789 -10.240 5.299) 11.667 3.851 ( -2.638 -0.969 -7.957) 8.439 3.880 ( -2.384 8.348 0.746) 8.713 3.904 ( -0.907 2.005 -8.000) 8.298 4.063 ( -1.693 -4.665 0.581) 4.996 4.144 ( -5.453 2.730 -2.709) 6.673 4.185 ( -6.976 4.149 2.856) 8.605 4.220 ( 2.279 0.779 -2.224) 3.278 4.227 ( -3.627 2.448 3.061) 5.340 4.257 ( 2.066 5.226 -7.014) 8.987 4.324 ( 3.057 -1.322 3.718) 4.991 4.445 ( 4.052 0.251 -2.003) 4.527 4.503 ( 7.889 0.159 -1.238) 7.987 4.537 ( 3.801 -7.653 0.721) 8.575 4.638 ( -2.237 -1.194 -0.084) 2.537 4.709 ( -3.203 8.303 8.759) 12.487 4.823 ( 3.582 -0.683 4.977) 6.170 5.086 ( -3.334 -3.857 -3.262) 6.052 5.205 ( -7.431 7.014 -3.702) 10.868 5.286 ( 0.690 -0.833 0.904) 1.410 5.359 ( 0.624 5.431 -4.400) 7.017 5.390 ( -1.377 -0.813 -5.492) 5.720 5.428 ( -1.337 1.798 -6.042) 6.444 5.600 ( -10.694 -2.431 -0.504) 10.978 5.713 ( -7.343 -0.694 -7.318) 10.390 5.852 ( -0.467 -3.712 -1.201) 3.929 5.923 ( -12.774 -7.904 -2.428) 15.216 5.939 ( -5.194 -5.954 -10.726) 13.322 6.071 ( 14.845 -1.383 6.286) 16.180 6.290 ( 7.514 3.346 -11.156) 13.860 6.649 ( 23.124 0.123 -6.195) 23.940 7.215 ( -9.580 0.396 7.221) 12.003 7.366 ( 1.416 0.019 2.043) 2.486 7.572 ( -4.761 -0.539 7.406) 8.821 7.714 ( 2.536 1.458 4.252) 5.161 8.383 ( -1.739 -1.755 3.620) 4.383 8.507 ( 4.202 0.169 0.026) 4.205 8.929 ( -4.788 -1.426 3.084) 5.871 9.079 ( 3.115 1.124 0.073) 3.312 9.432 ( -4.229 0.149 4.118) 5.905 9.507 ( -2.749 -0.318 4.393) 5.192 9.669 ( -8.400 0.317 3.302) 9.031 9.872 ( -1.216 -1.453 9.456) 9.644 9.999 ( 3.879 -0.072 11.465) 12.104 10.092 ( 10.747 0.594 -0.441) 10.772 10.268 ( -2.941 0.287 1.894) 3.510 10.338 ( 3.659 0.214 -0.845) 3.761 10.475 ( -0.081 -0.075 1.620) 1.624 10.483 ( 0.199 -0.161 1.631) 1.651 10.715 ( -6.684 0.162 3.559) 7.574 10.916 ( 5.276 -0.188 4.457) 6.909 11.108 ( -11.027 -4.056 -1.611) 11.859 11.696 ( 13.504 3.683 -10.560) 17.533 11.765 ( -7.336 -2.063 8.986) 11.783 12.017 ( 3.546 2.565 6.044) 7.462 12.356 ( -3.745 -0.333 1.555) 4.068 12.402 ( -1.621 -0.635 3.730) 4.116 12.630 ( 1.809 -5.016 -12.951) 14.006 12.692 ( -4.505 1.008 -15.088) 15.779 13.009 ( -7.092 -1.278 -9.773) 12.143 13.116 ( 0.461 -1.854 -10.718) 10.887 13.443 ( 4.626 1.395 -1.465) 5.049 13.449 ( 4.425 2.992 -1.928) 5.679 ======================= Grid point 128 (47/65) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( -4.792 13.090 22.405) 26.387 2.558 ( 2.303 12.948 24.651) 27.939 3.072 ( 9.342 2.540 9.526) 13.582 3.140 ( 15.155 -3.576 8.617) 17.796 3.194 ( 8.627 5.176 5.240) 11.343 3.315 ( -2.369 -1.088 8.712) 9.093 3.417 ( 1.958 4.071 4.622) 6.463 3.500 ( 9.349 -0.185 1.964) 9.554 3.611 ( -7.575 -1.691 11.518) 13.889 3.727 ( -5.701 4.506 -3.408) 8.027 3.738 ( -1.380 -8.543 3.258) 9.247 3.800 ( -7.925 2.262 5.604) 9.967 3.865 ( 0.213 4.128 2.804) 4.995 3.914 ( -9.473 6.319 11.567) 16.232 3.955 ( -8.153 -0.438 -6.040) 10.156 4.071 ( -4.794 2.344 -1.064) 5.441 4.096 ( -1.076 3.462 -5.207) 6.344 4.221 ( 1.203 2.175 -6.810) 7.249 4.310 ( 2.188 -1.373 -3.439) 4.301 4.417 ( 9.266 5.127 -6.150) 12.246 4.499 ( 0.509 1.669 -1.860) 2.550 4.544 ( 2.664 1.538 -0.336) 3.095 4.567 ( -1.633 6.834 1.883) 7.275 4.618 ( 5.303 -1.231 -2.767) 6.106 4.732 ( -4.360 9.031 -5.449) 11.413 4.816 ( 5.462 -12.098 3.905) 13.836 5.000 ( -15.298 2.606 -0.898) 15.544 5.066 ( -7.073 -3.406 -4.832) 9.218 5.279 ( -1.248 -2.559 -7.712) 8.221 5.364 ( 1.780 -4.848 -6.475) 8.282 5.378 ( 0.084 1.356 -5.328) 5.499 5.459 ( -2.498 -0.326 -0.557) 2.580 5.547 ( 4.987 -5.663 -3.972) 8.527 5.672 ( -1.897 -3.115 -1.926) 4.124 5.845 ( -9.206 -6.396 -3.268) 11.676 5.910 ( -0.043 -3.777 -1.170) 3.955 5.966 ( -0.556 -3.654 -7.613) 8.463 6.228 ( 5.341 2.652 -5.952) 8.425 6.463 ( 19.403 0.088 6.414) 20.436 6.952 ( 16.890 0.968 -1.819) 17.015 7.036 ( -13.423 -0.728 10.362) 16.973 7.347 ( -4.350 -0.404 0.473) 4.395 7.512 ( -3.122 0.365 6.130) 6.889 7.708 ( 0.672 3.020 0.992) 3.249 8.397 ( -0.333 -2.439 5.036) 5.606 8.592 ( 6.030 -1.462 -0.755) 6.250 8.870 ( -5.567 -1.346 3.935) 6.949 9.126 ( 4.971 0.264 -2.073) 5.393 9.373 ( -3.314 0.305 2.047) 3.907 9.401 ( -9.409 0.033 -0.121) 9.410 9.623 ( 0.133 0.248 11.224) 11.227 9.876 ( -0.718 -1.711 10.847) 11.004 10.061 ( 3.754 -0.516 12.989) 13.530 10.155 ( -0.188 0.695 -0.570) 0.918 10.224 ( -2.181 0.626 1.290) 2.610 10.447 ( 8.228 -0.268 -1.797) 8.427 10.479 ( 1.043 0.354 1.823) 2.129 10.496 ( 3.599 -0.021 1.160) 3.781 10.624 ( -5.207 0.169 1.471) 5.414 10.875 ( -11.226 -2.022 -5.760) 12.778 11.145 ( 9.360 -1.343 10.129) 13.857 11.619 ( -13.006 -3.042 13.271) 18.829 11.865 ( 12.365 4.381 -7.336) 15.031 12.021 ( 0.901 2.088 1.256) 2.598 12.320 ( 0.171 0.747 -1.894) 2.043 12.410 ( -2.737 -3.754 2.475) 5.264 12.592 ( -5.618 -0.797 -12.821) 14.021 12.759 ( 5.117 -4.939 -10.886) 13.003 12.941 ( -5.911 -3.125 -10.896) 12.784 13.159 ( 0.748 -3.432 -9.909) 10.513 13.446 ( 2.819 5.235 -2.014) 6.277 13.482 ( 2.647 1.979 -2.668) 4.247 ======================= Grid point 129 (48/65) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( 0.000 9.967 28.512) 30.204 2.435 ( 0.000 10.517 25.538) 27.619 3.091 ( 0.000 2.112 -1.911) 2.849 3.228 ( 0.000 1.143 10.745) 10.805 3.278 ( 0.000 0.577 5.650) 5.679 3.306 ( 0.000 3.024 11.993) 12.368 3.438 ( 0.000 9.184 24.361) 26.034 3.463 ( 0.000 4.817 6.245) 7.887 3.525 ( -0.000 -0.427 8.621) 8.631 3.624 ( -0.000 -0.811 4.412) 4.485 3.681 ( 0.000 2.523 2.999) 3.919 3.806 ( 0.000 0.934 2.469) 2.640 3.823 ( -0.000 -3.917 3.047) 4.963 3.899 ( -0.000 -1.277 2.178) 2.525 3.927 ( -0.000 -5.517 -12.820) 13.957 4.016 ( 0.000 0.515 -5.258) 5.283 4.045 ( 0.000 4.036 -7.672) 8.669 4.200 ( 0.000 2.144 -7.822) 8.111 4.321 ( 0.000 3.508 -7.355) 8.149 4.408 ( 0.000 8.949 -2.417) 9.269 4.449 ( 0.000 6.180 -1.714) 6.413 4.463 ( 0.000 3.404 -9.137) 9.750 4.536 ( 0.000 2.516 4.026) 4.748 4.649 ( 0.000 0.013 -4.023) 4.023 4.694 ( -0.000 -1.864 -4.438) 4.814 4.789 ( 0.000 2.340 -0.503) 2.393 4.996 ( 0.000 0.208 -6.578) 6.582 5.094 ( -0.000 -16.747 4.776) 17.415 5.290 ( 0.000 0.030 -6.461) 6.462 5.371 ( 0.000 2.863 -7.760) 8.271 5.387 ( 0.000 0.135 -4.471) 4.473 5.481 ( -0.000 -9.248 -6.142) 11.102 5.680 ( -0.000 -1.373 -4.010) 4.239 5.775 ( -0.000 -9.323 7.532) 11.986 5.781 ( -0.000 -3.059 -5.941) 6.683 5.952 ( -0.000 -2.355 -0.844) 2.501 5.995 ( -0.000 -1.173 -6.445) 6.551 6.208 ( 0.000 5.999 -8.206) 10.165 6.692 ( 0.000 1.342 11.656) 11.733 6.859 ( -0.000 -3.588 14.441) 14.880 7.099 ( 0.000 3.513 0.337) 3.529 7.304 ( -0.000 -2.610 -0.876) 2.753 7.483 ( 0.000 0.363 5.312) 5.324 7.667 ( 0.000 3.784 -0.055) 3.784 8.424 ( -0.000 -2.227 5.994) 6.395 8.680 ( -0.000 -2.137 -2.577) 3.348 8.825 ( -0.000 -0.806 6.138) 6.190 9.196 ( -0.000 -0.825 -5.392) 5.454 9.293 ( 0.000 0.758 2.211) 2.337 9.346 ( 0.000 0.409 1.066) 1.142 9.625 ( 0.000 0.123 12.700) 12.701 9.891 ( -0.000 -1.383 11.240) 11.325 10.101 ( -0.000 -0.715 14.389) 14.407 10.135 ( 0.000 0.760 -0.469) 0.893 10.197 ( 0.000 0.730 0.760) 1.053 10.472 ( 0.000 0.050 3.048) 3.048 10.489 ( -0.000 -0.127 3.709) 3.711 10.577 ( 0.000 0.000 -0.527) 0.527 10.618 ( 0.000 0.287 -5.770) 5.777 10.756 ( -0.000 -1.514 -6.039) 6.226 11.271 ( -0.000 -0.421 10.640) 10.648 11.517 ( -0.000 -2.978 13.125) 13.459 11.926 ( 0.000 3.935 7.080) 8.101 11.995 ( 0.000 1.130 -11.348) 11.404 12.332 ( 0.000 1.724 1.804) 2.496 12.381 ( -0.000 -0.997 -12.061) 12.102 12.603 ( -0.000 -5.670 -4.038) 6.961 12.874 ( -0.000 -4.158 -8.648) 9.596 12.926 ( -0.000 -3.749 -13.788) 14.289 13.210 ( -0.000 -3.420 -8.865) 9.502 13.400 ( 0.000 5.304 -2.083) 5.698 13.475 ( 0.000 2.102 -3.909) 4.439 ======================= Grid point 132 (49/65) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( 15.752 0.000 17.230) 23.345 2.804 ( 6.906 0.000 5.121) 8.597 2.958 ( 5.212 0.000 26.650) 27.154 3.024 ( 16.396 0.000 20.599) 26.328 3.155 ( -3.875 -0.000 6.306) 7.401 3.238 ( 3.149 0.000 0.587) 3.203 3.332 ( 5.765 0.000 0.508) 5.788 3.421 ( -3.891 -0.000 11.223) 11.878 3.496 ( 2.321 0.000 9.439) 9.720 3.554 ( -1.277 -0.000 2.830) 3.104 3.858 ( -2.596 -0.000 -12.682) 12.945 3.878 ( 1.175 0.000 0.887) 1.472 4.005 ( 0.003 0.000 -2.827) 2.827 4.030 ( -5.305 -0.000 -3.896) 6.582 4.085 ( 4.456 0.000 -1.001) 4.567 4.200 ( 1.344 0.000 -0.129) 1.350 4.222 ( -6.655 -0.000 -4.808) 8.211 4.291 ( -4.237 -0.000 2.784) 5.070 4.294 ( 1.649 0.000 5.786) 6.017 4.359 ( 9.952 0.000 -7.029) 12.184 4.439 ( -5.264 -0.000 -0.867) 5.335 4.452 ( 3.197 0.000 1.436) 3.505 4.527 ( 10.798 0.000 -2.945) 11.192 4.610 ( 2.515 0.000 -3.476) 4.290 4.781 ( 5.330 0.000 8.618) 10.133 4.814 ( -5.422 -0.000 0.705) 5.468 5.139 ( 0.874 0.000 -1.243) 1.520 5.221 ( -10.791 -0.000 12.558) 16.558 5.362 ( -7.283 -0.000 -4.865) 8.758 5.397 ( -0.203 -0.000 -5.194) 5.198 5.431 ( -2.795 -0.000 -5.676) 6.327 5.485 ( -5.658 -0.000 -2.106) 6.037 5.563 ( -0.562 -0.000 -1.109) 1.243 5.700 ( -8.448 -0.000 -14.567) 16.839 5.770 ( -23.177 -0.000 -4.008) 23.521 5.789 ( -1.147 -0.000 1.157) 1.629 5.834 ( -1.643 -0.000 -10.945) 11.068 6.046 ( 15.571 0.000 5.966) 16.675 6.333 ( 5.581 0.000 -11.425) 12.716 6.647 ( 22.752 0.000 -7.075) 23.827 7.225 ( -9.732 -0.000 6.577) 11.746 7.362 ( 1.265 0.000 2.415) 2.726 7.562 ( -3.919 -0.000 7.476) 8.441 7.732 ( 3.346 0.000 3.901) 5.139 8.360 ( -2.191 -0.000 3.579) 4.197 8.510 ( 2.716 0.000 -0.893) 2.859 8.910 ( -4.523 -0.000 3.315) 5.607 9.095 ( 2.455 0.000 -0.263) 2.469 9.434 ( -4.087 -0.000 4.379) 5.990 9.502 ( -2.889 -0.000 4.162) 5.066 9.673 ( -8.178 -0.000 3.346) 8.836 9.851 ( -1.394 -0.000 9.238) 9.342 9.998 ( 3.624 0.000 11.484) 12.042 10.100 ( 10.469 0.000 -0.043) 10.469 10.272 ( -2.793 -0.000 1.923) 3.390 10.342 ( 4.040 0.000 -0.622) 4.088 10.476 ( 0.159 0.000 1.125) 1.136 10.478 ( -0.173 -0.000 1.555) 1.564 10.718 ( -6.627 -0.000 3.606) 7.544 10.912 ( 3.510 0.000 3.359) 4.858 11.053 ( -8.298 -0.000 2.712) 8.730 11.725 ( -10.387 -0.000 11.981) 15.857 11.757 ( 15.759 0.000 -15.889) 22.379 12.056 ( 3.532 0.000 5.043) 6.156 12.332 ( -4.621 -0.000 5.447) 7.143 12.423 ( -4.862 -0.000 -0.137) 4.864 12.550 ( 4.271 0.000 -10.704) 11.525 12.705 ( -5.988 -0.000 -16.966) 17.992 12.992 ( -8.314 -0.000 -9.096) 12.323 13.092 ( -0.673 -0.000 -11.180) 11.200 13.457 ( 5.783 0.000 -0.394) 5.797 13.495 ( 5.397 0.000 -2.353) 5.887 ======================= Grid point 133 (50/65) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.715 ( 1.477 16.068 10.670) 19.345 2.888 ( 3.627 11.868 18.528) 22.300 3.053 ( 17.526 -0.124 14.068) 22.474 3.166 ( 4.445 1.516 0.420) 4.715 3.207 ( -0.416 -9.651 10.411) 14.202 3.367 ( 11.268 -0.213 14.825) 18.622 3.405 ( -1.587 -2.275 11.707) 12.031 3.455 ( 10.520 0.593 5.698) 11.978 3.512 ( -3.179 -4.964 9.609) 11.273 3.561 ( 3.025 1.070 5.974) 6.781 3.799 ( -3.315 1.649 -12.426) 12.966 3.871 ( -6.774 2.755 -0.601) 7.337 3.910 ( -1.841 0.090 -1.044) 2.118 4.011 ( -9.428 1.798 -0.938) 9.643 4.035 ( -2.316 -0.734 -1.581) 2.899 4.150 ( -6.766 1.656 5.710) 9.007 4.188 ( -3.432 5.897 4.761) 8.320 4.250 ( 2.051 -0.662 0.122) 2.158 4.342 ( -0.212 2.591 -5.284) 5.889 4.376 ( 5.951 -5.669 0.230) 8.222 4.493 ( 4.649 -1.360 -1.281) 5.010 4.513 ( 4.917 -2.788 0.992) 5.739 4.623 ( 0.612 1.597 -1.854) 2.523 4.657 ( 7.215 2.482 -1.802) 7.840 4.759 ( -1.741 3.920 2.887) 5.170 4.836 ( 0.745 -1.270 0.792) 1.672 5.013 ( -3.781 0.469 -0.707) 3.875 5.164 ( -8.663 5.091 -8.908) 13.428 5.201 ( -12.134 1.447 -4.019) 12.864 5.342 ( -3.997 -4.061 -0.502) 5.721 5.383 ( -1.233 -0.006 -4.856) 5.011 5.431 ( 0.115 2.784 -2.931) 4.044 5.507 ( -0.164 0.813 -7.760) 7.804 5.596 ( -4.572 -2.416 -9.601) 10.905 5.673 ( -4.486 -6.113 -2.493) 7.982 5.799 ( -1.211 -4.260 -2.547) 5.109 5.853 ( -0.044 -3.810 -8.211) 9.052 6.245 ( 8.242 -0.209 -1.743) 8.427 6.469 ( 15.793 0.178 -0.802) 15.814 6.960 ( 19.172 -0.127 -3.856) 19.557 7.028 ( -16.501 0.033 10.018) 19.304 7.338 ( -5.434 -0.325 0.872) 5.513 7.518 ( -2.044 0.124 5.962) 6.304 7.761 ( 1.584 1.139 -0.025) 1.951 8.351 ( -0.379 -1.080 4.526) 4.669 8.560 ( 3.499 -0.862 -2.284) 4.266 8.848 ( -4.191 -0.392 4.032) 5.829 9.132 ( 3.192 0.134 -2.731) 4.203 9.381 ( -2.988 0.228 2.539) 3.928 9.402 ( -8.306 0.002 0.392) 8.315 9.628 ( -0.203 0.129 10.604) 10.607 9.837 ( -1.071 -1.071 10.586) 10.694 10.052 ( 3.282 -0.179 13.045) 13.453 10.171 ( 0.349 0.422 -0.334) 0.641 10.235 ( -1.905 0.239 1.231) 2.281 10.449 ( 6.690 0.379 -0.566) 6.724 10.484 ( 0.568 -0.163 2.232) 2.308 10.490 ( 5.380 -0.244 -0.513) 5.410 10.628 ( -5.336 0.110 1.655) 5.588 10.827 ( -10.848 -1.362 -3.739) 11.555 11.121 ( 10.869 -0.534 12.147) 16.308 11.560 ( -13.214 -1.369 14.273) 19.499 11.942 ( 10.635 1.528 -13.403) 17.178 12.078 ( 1.003 1.937 3.515) 4.137 12.279 ( -3.443 -2.579 4.753) 6.411 12.383 ( 0.563 0.815 -2.110) 2.331 12.595 ( -7.608 0.450 -16.814) 18.461 12.655 ( 6.224 -2.797 -8.902) 11.216 12.880 ( -8.047 -1.464 -9.211) 12.318 13.092 ( -0.362 -1.574 -10.851) 10.970 13.520 ( 3.359 0.984 -0.708) 3.571 13.551 ( 3.732 2.462 -2.348) 5.049 ======================= Grid point 134 (51/65) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 0.000 18.416 17.757) 25.582 2.759 ( 0.000 14.387 18.416) 23.369 3.149 ( 0.000 1.839 2.237) 2.896 3.231 ( -0.000 -0.148 10.988) 10.989 3.279 ( -0.000 -1.379 9.610) 9.708 3.407 ( 0.000 3.597 5.685) 6.728 3.472 ( -0.000 -8.425 8.415) 11.908 3.584 ( -0.000 -12.002 11.660) 16.734 3.596 ( 0.000 6.072 3.318) 6.919 3.618 ( 0.000 0.304 7.496) 7.502 3.642 ( 0.000 8.619 14.293) 16.690 3.747 ( 0.000 3.066 0.907) 3.197 3.810 ( -0.000 -0.907 -13.569) 13.599 3.948 ( 0.000 7.762 12.504) 14.718 3.955 ( 0.000 2.337 -0.857) 2.489 4.067 ( 0.000 4.684 1.895) 5.053 4.112 ( 0.000 0.892 -4.619) 4.704 4.249 ( 0.000 0.770 -3.082) 3.177 4.327 ( 0.000 0.651 -5.986) 6.022 4.543 ( 0.000 0.699 0.087) 0.705 4.560 ( 0.000 1.555 -1.925) 2.474 4.581 ( -0.000 -6.192 -0.310) 6.200 4.621 ( -0.000 -0.918 -3.153) 3.284 4.642 ( 0.000 4.311 5.099) 6.677 4.712 ( -0.000 -2.554 2.336) 3.462 4.800 ( 0.000 6.489 -6.837) 9.426 4.934 ( 0.000 9.340 -8.398) 12.560 5.008 ( 0.000 3.761 -8.786) 9.557 5.140 ( -0.000 -11.870 -6.652) 13.607 5.362 ( 0.000 0.227 -8.429) 8.432 5.407 ( 0.000 1.608 -1.259) 2.042 5.464 ( 0.000 4.175 -11.376) 12.118 5.489 ( -0.000 -12.900 9.665) 16.119 5.619 ( -0.000 -3.739 -5.502) 6.652 5.688 ( -0.000 -4.128 -5.197) 6.637 5.854 ( -0.000 -5.326 -2.845) 6.038 5.909 ( -0.000 -4.923 -7.261) 8.772 6.289 ( 0.000 1.131 -9.494) 9.561 6.737 ( 0.000 1.775 7.463) 7.671 6.770 ( -0.000 -2.969 13.637) 13.956 7.180 ( 0.000 2.397 -0.964) 2.583 7.230 ( -0.000 -2.832 -1.254) 3.097 7.499 ( 0.000 0.623 5.596) 5.631 7.750 ( 0.000 2.459 -1.468) 2.863 8.368 ( -0.000 -1.961 5.254) 5.608 8.617 ( -0.000 -2.523 -3.102) 3.999 8.813 ( -0.000 -0.112 5.252) 5.253 9.174 ( -0.000 -0.793 -5.504) 5.561 9.315 ( 0.000 0.903 2.308) 2.478 9.357 ( 0.000 0.343 1.598) 1.634 9.628 ( 0.000 0.103 12.053) 12.054 9.848 ( -0.000 -1.806 10.918) 11.066 10.084 ( -0.000 -0.548 14.246) 14.257 10.157 ( 0.000 0.883 -0.278) 0.926 10.215 ( 0.000 0.568 0.711) 0.910 10.468 ( -0.000 -0.087 3.022) 3.024 10.491 ( 0.000 0.086 3.484) 3.485 10.579 ( 0.000 0.188 -0.444) 0.482 10.623 ( 0.000 0.115 -5.518) 5.519 10.710 ( -0.000 -1.948 -3.376) 3.898 11.260 ( -0.000 -0.373 10.783) 10.789 11.437 ( -0.000 -2.944 16.548) 16.808 12.022 ( 0.000 0.816 -12.174) 12.201 12.034 ( 0.000 4.101 4.782) 6.300 12.303 ( -0.000 -4.529 2.483) 5.165 12.387 ( 0.000 2.406 -1.083) 2.638 12.517 ( -0.000 -1.097 -16.357) 16.394 12.775 ( -0.000 -3.296 -7.284) 7.995 12.821 ( -0.000 -3.970 -11.794) 12.445 13.120 ( -0.000 -3.179 -10.424) 10.898 13.525 ( 0.000 2.481 -1.629) 2.969 13.536 ( 0.000 4.028 -2.346) 4.662 ======================= Grid point 140 (52/65) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.903 ( -0.000 -0.000 5.416) 5.416 3.005 ( 0.000 0.000 6.296) 6.296 3.071 ( 0.000 0.000 17.552) 17.552 3.172 ( -0.000 -0.000 7.959) 7.959 3.286 ( -0.000 -0.000 21.119) 21.119 3.312 ( -0.000 -0.000 8.694) 8.694 3.349 ( 0.000 0.000 7.114) 7.114 3.494 ( -0.000 -0.000 5.447) 5.447 3.584 ( 0.000 0.000 4.996) 4.996 3.721 ( -0.000 -0.000 2.946) 2.946 3.747 ( -0.000 -0.000 9.565) 9.565 3.878 ( 0.000 0.000 -2.109) 2.109 3.879 ( 0.000 0.000 12.230) 12.230 3.924 ( -0.000 -0.000 -4.558) 4.558 3.947 ( -0.000 -0.000 -1.968) 1.968 4.108 ( -0.000 -0.000 -5.182) 5.182 4.219 ( -0.000 -0.000 0.094) 0.094 4.263 ( 0.000 0.000 4.539) 4.539 4.357 ( -0.000 -0.000 -7.460) 7.460 4.359 ( 0.000 0.000 3.888) 3.888 4.528 ( -0.000 -0.000 -0.071) 0.071 4.559 ( -0.000 -0.000 -2.785) 2.785 4.641 ( -0.000 -0.000 -1.881) 1.881 4.753 ( -0.000 -0.000 5.396) 5.396 4.760 ( -0.000 -0.000 -3.147) 3.147 4.821 ( -0.000 -0.000 -3.231) 3.231 4.963 ( -0.000 -0.000 10.299) 10.299 5.096 ( -0.000 -0.000 -13.956) 13.956 5.146 ( -0.000 -0.000 -15.930) 15.930 5.254 ( -0.000 -0.000 4.363) 4.363 5.370 ( -0.000 -0.000 -5.189) 5.189 5.492 ( 0.000 0.000 -2.305) 2.305 5.499 ( -0.000 -0.000 -4.546) 4.546 5.540 ( -0.000 -0.000 -19.132) 19.132 5.612 ( 0.000 0.000 1.678) 1.678 5.757 ( -0.000 -0.000 -2.887) 2.887 5.831 ( -0.000 -0.000 -8.169) 8.169 6.298 ( -0.000 -0.000 -9.655) 9.655 6.732 ( -0.000 -0.000 13.218) 13.218 6.761 ( -0.000 -0.000 5.641) 5.641 7.192 ( -0.000 -0.000 -1.382) 1.382 7.208 ( -0.000 -0.000 -0.993) 0.993 7.506 ( -0.000 -0.000 5.347) 5.347 7.781 ( -0.000 -0.000 -2.094) 2.094 8.342 ( -0.000 -0.000 4.898) 4.898 8.581 ( -0.000 -0.000 -3.309) 3.309 8.813 ( -0.000 -0.000 4.469) 4.469 9.163 ( -0.000 -0.000 -5.613) 5.613 9.328 ( -0.000 -0.000 2.156) 2.156 9.361 ( -0.000 -0.000 2.041) 2.041 9.629 ( -0.000 -0.000 11.662) 11.662 9.822 ( -0.000 -0.000 10.805) 10.805 10.077 ( -0.000 -0.000 14.214) 14.214 10.169 ( -0.000 -0.000 -0.263) 0.263 10.222 ( -0.000 -0.000 0.721) 0.721 10.470 ( -0.000 -0.000 2.571) 2.571 10.490 ( -0.000 -0.000 3.895) 3.895 10.582 ( -0.000 -0.000 -0.150) 0.150 10.624 ( -0.000 -0.000 -5.658) 5.658 10.681 ( -0.000 -0.000 -1.761) 1.761 11.255 ( -0.000 -0.000 10.882) 10.882 11.397 ( -0.000 -0.000 17.245) 17.245 12.032 ( -0.000 -0.000 -12.225) 12.225 12.095 ( -0.000 -0.000 3.129) 3.129 12.232 ( -0.000 -0.000 5.997) 5.997 12.423 ( -0.000 -0.000 -3.049) 3.049 12.508 ( -0.000 -0.000 -19.561) 19.561 12.732 ( -0.000 -0.000 -6.164) 6.164 12.766 ( -0.000 -0.000 -10.572) 10.572 13.078 ( -0.000 -0.000 -10.888) 10.888 13.552 ( -0.000 -0.000 -0.380) 0.380 13.595 ( -0.000 -0.000 -2.439) 2.439 ======================= Grid point 156 (53/65) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.638 ( 0.000 0.000 30.545) 30.545 2.730 ( 0.000 0.000 16.601) 16.601 2.958 ( 0.000 0.000 -7.903) 7.903 3.146 ( 0.000 0.000 -19.029) 19.029 3.395 ( 0.000 0.000 1.553) 1.553 3.419 ( 0.000 0.000 -0.153) 0.153 3.429 ( 0.000 0.000 13.222) 13.222 3.662 ( 0.000 0.000 -1.944) 1.944 3.681 ( 0.000 0.000 10.978) 10.978 3.697 ( 0.000 0.000 2.258) 2.258 3.721 ( 0.000 0.000 -8.716) 8.716 3.828 ( 0.000 0.000 2.301) 2.301 3.835 ( 0.000 0.000 1.090) 1.090 3.895 ( 0.000 0.000 3.984) 3.984 3.925 ( 0.000 0.000 -6.660) 6.660 3.952 ( 0.000 0.000 -6.865) 6.865 3.968 ( 0.000 0.000 -2.783) 2.783 4.023 ( 0.000 0.000 17.932) 17.932 4.039 ( 0.000 0.000 -3.110) 3.110 4.309 ( 0.000 0.000 -8.689) 8.689 4.323 ( 0.000 0.000 5.425) 5.425 4.397 ( 0.000 0.000 2.100) 2.100 4.537 ( 0.000 0.000 -5.928) 5.928 4.586 ( 0.000 0.000 -7.461) 7.461 4.649 ( 0.000 0.000 9.684) 9.684 4.771 ( 0.000 0.000 -0.468) 0.468 4.964 ( 0.000 0.000 4.210) 4.210 5.096 ( 0.000 0.000 -6.203) 6.203 5.125 ( 0.000 0.000 -11.600) 11.600 5.171 ( 0.000 0.000 -11.820) 11.820 5.515 ( 0.000 0.000 4.075) 4.075 5.594 ( 0.000 0.000 -3.974) 3.974 5.663 ( 0.000 0.000 3.246) 3.246 5.771 ( 0.000 0.000 -8.728) 8.728 5.847 ( 0.000 0.000 5.202) 5.202 5.943 ( 0.000 0.000 -3.814) 3.814 6.004 ( 0.000 0.000 3.739) 3.739 6.051 ( 0.000 0.000 -0.963) 0.963 6.908 ( 0.000 0.000 9.514) 9.514 7.034 ( 0.000 0.000 -3.450) 3.450 7.147 ( 0.000 0.000 9.676) 9.676 7.286 ( 0.000 0.000 -4.884) 4.884 7.564 ( 0.000 0.000 3.392) 3.392 7.607 ( 0.000 0.000 -1.098) 1.098 8.571 ( 0.000 0.000 5.275) 5.275 8.655 ( 0.000 0.000 -3.383) 3.383 8.965 ( 0.000 0.000 6.758) 6.758 9.093 ( 0.000 0.000 -6.374) 6.374 9.317 ( 0.000 0.000 1.494) 1.494 9.339 ( 0.000 0.000 -0.744) 0.744 9.872 ( 0.000 0.000 11.734) 11.734 10.029 ( 0.000 0.000 -2.944) 2.944 10.149 ( 0.000 0.000 4.774) 4.774 10.196 ( 0.000 0.000 -0.180) 0.180 10.383 ( 0.000 0.000 13.064) 13.064 10.516 ( 0.000 0.000 -2.169) 2.169 10.518 ( 0.000 0.000 1.979) 1.979 10.540 ( 0.000 0.000 0.596) 0.596 10.543 ( 0.000 0.000 -3.110) 3.110 10.611 ( 0.000 0.000 -9.923) 9.923 11.505 ( 0.000 0.000 12.709) 12.709 11.753 ( 0.000 0.000 -12.584) 12.584 11.780 ( 0.000 0.000 12.377) 12.377 12.006 ( 0.000 0.000 -5.386) 5.386 12.163 ( 0.000 0.000 5.283) 5.283 12.430 ( 0.000 0.000 9.851) 9.851 12.450 ( 0.000 0.000 -17.329) 17.329 12.679 ( 0.000 0.000 -15.144) 15.144 12.951 ( 0.000 0.000 5.963) 5.963 13.097 ( 0.000 0.000 -8.541) 8.541 13.320 ( 0.000 0.000 1.150) 1.150 13.362 ( 0.000 0.000 -3.181) 3.181 ======================= Grid point 157 (54/65) ======================= q-point: ( 0.17 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( 6.078 0.365 26.140) 26.840 2.772 ( 3.915 -4.745 19.845) 20.777 2.980 ( 1.262 -1.231 -7.935) 8.129 3.199 ( 4.270 -1.590 -14.991) 15.668 3.275 ( -10.477 -1.143 6.416) 12.339 3.371 ( -6.406 -0.452 -2.477) 6.883 3.450 ( -1.110 -0.004 8.389) 8.462 3.597 ( -6.773 0.472 2.932) 7.395 3.627 ( -2.408 1.682 2.997) 4.196 3.697 ( -3.617 -2.085 -8.757) 9.701 3.779 ( 0.515 0.909 3.140) 3.309 3.785 ( -1.101 -0.884 2.091) 2.523 3.851 ( 0.364 -1.600 -2.454) 2.952 3.869 ( -2.168 -0.733 -3.158) 3.900 3.982 ( 6.590 -2.808 0.354) 7.172 4.026 ( 6.759 -3.522 6.679) 10.134 4.047 ( 8.147 -1.450 -1.161) 8.356 4.067 ( 2.190 -3.199 8.474) 9.319 4.148 ( 7.862 -4.494 -5.760) 10.732 4.279 ( -2.631 -0.289 -6.424) 6.948 4.349 ( 1.674 -1.119 3.158) 3.745 4.419 ( 0.097 -1.968 0.479) 2.028 4.513 ( -2.725 0.176 -3.697) 4.596 4.555 ( -4.052 -0.557 -5.657) 6.980 4.712 ( 7.394 -1.800 13.720) 15.689 4.895 ( 10.953 -0.840 -3.605) 11.561 4.985 ( 4.509 -0.593 2.850) 5.367 5.052 ( -2.363 -0.825 -7.560) 7.964 5.195 ( 3.860 -0.181 -9.525) 10.279 5.220 ( 6.900 -0.891 -8.989) 11.367 5.445 ( 1.855 12.312 2.241) 12.651 5.507 ( -0.809 10.876 -3.332) 11.404 5.673 ( -1.040 -0.453 2.581) 2.820 5.769 ( -2.670 -1.470 -6.345) 7.040 5.811 ( -3.133 -0.352 4.235) 5.279 5.923 ( -1.314 1.203 -4.712) 5.037 6.004 ( 1.101 1.298 2.540) 3.058 6.043 ( -2.486 -1.624 -1.396) 3.281 6.706 ( -21.143 0.840 10.767) 23.741 6.865 ( -19.630 0.099 -5.519) 20.391 7.240 ( 8.035 0.692 6.904) 10.616 7.332 ( 3.952 0.382 -2.926) 4.932 7.605 ( 4.911 -0.458 4.042) 6.377 7.651 ( 4.072 -1.276 -0.666) 4.319 8.551 ( -1.520 1.517 4.386) 4.883 8.611 ( -4.338 1.192 -1.769) 4.834 8.984 ( 2.774 0.520 4.671) 5.457 9.069 ( -2.034 0.101 -3.732) 4.252 9.383 ( 5.382 -0.278 0.339) 5.400 9.389 ( 8.327 -0.201 -0.441) 8.341 9.850 ( -2.990 0.158 11.304) 11.694 10.013 ( -2.016 0.681 -3.860) 4.407 10.168 ( 1.625 -0.404 5.120) 5.387 10.214 ( 1.675 -0.351 0.709) 1.853 10.297 ( -7.106 0.313 6.375) 9.552 10.369 ( -10.936 -0.002 -3.595) 11.512 10.521 ( -0.194 -0.194 2.213) 2.230 10.534 ( -0.460 0.211 1.197) 1.300 10.644 ( 9.704 -0.041 2.277) 9.967 10.759 ( 12.332 0.422 -8.387) 14.920 11.371 ( -13.186 -0.004 11.875) 17.745 11.607 ( -15.374 -0.668 -11.822) 19.406 11.897 ( 11.031 0.110 11.671) 16.059 12.116 ( 8.678 -1.152 0.463) 8.766 12.155 ( -0.586 -0.089 0.325) 0.676 12.441 ( 0.284 1.372 -15.561) 15.624 12.453 ( 2.748 0.105 6.946) 7.470 12.666 ( -1.074 1.440 -12.408) 12.537 12.918 ( -0.968 2.808 4.546) 5.430 13.060 ( -2.360 2.623 -8.817) 9.497 13.332 ( -0.837 -2.508 0.935) 2.804 13.367 ( -1.081 -1.928 -2.828) 3.589 ======================= Grid point 158 (55/65) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.776 ( 5.714 -0.370 17.867) 18.763 2.951 ( 9.791 -4.244 23.462) 25.775 3.006 ( -0.545 -0.403 -2.817) 2.897 3.105 ( -8.824 -1.902 5.860) 10.762 3.232 ( -6.517 1.207 -2.297) 7.015 3.336 ( -5.810 0.820 4.580) 7.444 3.414 ( 5.171 -1.045 -3.694) 6.440 3.528 ( -1.797 -1.534 4.734) 5.291 3.582 ( -0.410 2.534 -2.702) 3.727 3.665 ( -5.373 -2.481 -10.534) 12.083 3.779 ( 1.438 0.986 0.107) 1.747 3.795 ( 0.081 -1.536 -0.089) 1.541 3.834 ( -3.136 -2.209 -3.332) 5.081 3.870 ( -0.911 -1.780 -3.315) 3.872 4.104 ( 5.257 -1.423 2.160) 5.859 4.135 ( 3.974 0.446 -1.259) 4.193 4.156 ( 4.360 -1.486 0.781) 4.672 4.237 ( 1.359 -0.643 -1.780) 2.331 4.247 ( 2.263 -0.346 5.229) 5.709 4.289 ( 5.852 -9.121 6.218) 12.494 4.396 ( -5.213 2.234 -4.988) 7.553 4.469 ( 5.340 -9.083 -6.433) 12.345 4.498 ( 0.249 -4.201 0.010) 4.208 4.523 ( -0.097 -2.657 -0.983) 2.835 4.873 ( 7.872 -1.418 14.303) 16.388 4.945 ( 0.492 1.243 6.960) 7.087 5.043 ( 1.791 -0.719 -9.471) 9.665 5.174 ( 8.054 -1.119 -5.381) 9.751 5.201 ( 0.769 10.073 -2.361) 10.374 5.278 ( 1.814 1.843 -4.428) 5.128 5.339 ( 0.890 6.964 -1.698) 7.223 5.403 ( 2.697 2.336 -6.594) 7.497 5.640 ( 4.688 4.843 6.960) 9.689 5.754 ( 2.206 0.858 -0.001) 2.367 5.807 ( 0.141 -1.873 -5.440) 5.756 5.894 ( -0.716 0.708 -6.154) 6.236 6.000 ( -0.472 0.313 1.150) 1.282 6.038 ( 2.181 0.002 -2.315) 3.181 6.352 ( -23.890 1.711 10.365) 26.098 6.525 ( -24.881 1.002 -7.308) 25.952 7.323 ( 4.209 0.026 3.723) 5.619 7.367 ( 0.829 -0.340 -0.933) 1.293 7.693 ( 5.556 -0.258 4.025) 6.865 7.724 ( 2.991 -1.171 0.774) 3.304 8.501 ( -1.706 1.937 2.646) 3.696 8.527 ( -4.410 1.124 0.039) 4.551 9.020 ( 2.892 0.795 2.300) 3.779 9.050 ( -0.932 -0.442 -0.710) 1.252 9.485 ( 7.644 -0.230 2.523) 8.053 9.529 ( 9.594 0.107 -1.767) 9.756 9.789 ( -4.354 -0.024 8.424) 9.483 9.938 ( -7.700 0.661 -5.985) 9.775 10.160 ( -3.202 -0.215 7.823) 8.456 10.184 ( -4.615 0.213 6.345) 7.849 10.272 ( 2.321 -0.345 -1.414) 2.740 10.290 ( 0.183 -0.177 -3.218) 3.228 10.518 ( -0.550 -0.232 2.071) 2.155 10.522 ( -0.575 0.310 1.740) 1.859 10.786 ( 9.828 0.237 4.826) 10.951 10.911 ( 8.588 0.978 -6.553) 10.846 11.201 ( -8.174 0.141 7.205) 10.897 11.390 ( -15.741 -1.668 -10.897) 19.217 12.029 ( 7.129 0.524 10.085) 12.361 12.128 ( -2.258 -0.456 8.385) 8.696 12.263 ( 7.481 -2.104 -5.437) 9.485 12.432 ( 0.906 1.673 -14.050) 14.178 12.488 ( 1.757 0.208 3.835) 4.223 12.598 ( -4.279 2.899 -4.157) 6.633 12.894 ( 1.976 1.625 -1.562) 2.997 12.986 ( -2.788 2.601 -8.548) 9.360 13.351 ( -0.806 -2.375 0.301) 2.526 13.372 ( -1.494 -1.678 -1.914) 2.951 ======================= Grid point 159 (56/65) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.890 ( -8.670 -0.575 12.821) 15.488 2.890 ( 8.670 0.575 12.821) 15.488 3.116 ( -2.564 -3.344 1.406) 4.442 3.116 ( 2.564 3.344 1.406) 4.442 3.172 ( -7.167 1.210 14.007) 15.781 3.172 ( 7.167 -1.210 14.007) 15.781 3.521 ( 0.986 -2.600 4.106) 4.959 3.521 ( -0.986 2.600 4.106) 4.959 3.591 ( -6.840 -1.744 -15.649) 17.168 3.591 ( 6.840 1.744 -15.649) 17.168 3.792 ( -2.761 -2.844 -2.087) 4.480 3.792 ( 2.761 2.844 -2.087) 4.480 3.857 ( -0.545 -3.256 -0.241) 3.310 3.857 ( 0.545 3.256 -0.241) 3.310 4.160 ( -0.892 -2.040 -0.745) 2.348 4.160 ( 0.892 2.040 -0.745) 2.348 4.213 ( -0.989 -3.444 -0.302) 3.596 4.213 ( 0.989 3.444 -0.302) 3.596 4.279 ( -4.242 -0.617 -1.649) 4.593 4.279 ( 4.242 0.617 -1.649) 4.593 4.466 ( 2.659 -2.728 2.842) 4.753 4.466 ( -2.659 2.728 2.842) 4.753 4.625 ( 2.568 -4.698 0.383) 5.368 4.625 ( -2.568 4.698 0.383) 5.368 4.908 ( 0.590 -5.620 7.296) 9.229 4.908 ( -0.590 5.620 7.296) 9.229 5.081 ( -2.922 -4.960 -9.694) 11.274 5.081 ( 2.922 4.960 -9.694) 11.274 5.254 ( -2.471 -0.329 1.532) 2.925 5.254 ( 2.471 0.329 1.532) 2.925 5.357 ( -0.702 -0.027 -0.833) 1.089 5.357 ( 0.702 0.027 -0.833) 1.089 5.743 ( -7.952 -2.548 2.843) 8.820 5.743 ( 7.952 2.548 2.843) 8.820 5.869 ( -5.503 -5.394 -8.374) 11.381 5.869 ( 5.503 5.394 -8.374) 11.381 6.049 ( -10.787 -0.870 6.436) 12.592 6.049 ( 10.787 0.870 6.436) 12.592 6.177 ( -17.952 -1.107 -6.633) 19.170 6.177 ( 17.952 1.107 -6.633) 19.170 7.364 ( -1.590 -0.171 1.190) 1.994 7.364 ( 1.590 0.171 1.190) 1.994 7.747 ( -1.563 -0.455 2.621) 3.085 7.747 ( 1.563 0.455 2.621) 3.085 8.478 ( -1.226 -0.571 1.217) 1.820 8.478 ( 1.226 0.571 1.217) 1.820 9.042 ( -1.532 -0.797 0.990) 1.990 9.042 ( 1.532 0.797 0.990) 1.990 9.584 ( -3.760 0.231 3.150) 4.910 9.584 ( 3.760 -0.231 3.150) 4.910 9.801 ( -7.738 0.271 -2.131) 8.031 9.801 ( 7.738 -0.271 -2.131) 8.031 10.141 ( -0.807 0.056 6.859) 6.907 10.141 ( 0.807 -0.056 6.859) 6.907 10.299 ( -0.208 0.069 -1.907) 1.920 10.299 ( 0.208 -0.069 -1.907) 1.920 10.515 ( -0.162 -0.289 2.018) 2.045 10.515 ( 0.162 0.289 2.018) 2.045 10.913 ( -7.026 -0.167 4.178) 8.176 10.913 ( 7.026 0.167 4.178) 8.176 11.211 ( -10.669 -1.766 -7.085) 12.928 11.211 ( 10.669 1.766 -7.085) 12.928 12.095 ( -3.534 -0.759 8.476) 9.215 12.095 ( 3.534 0.759 8.476) 9.215 12.386 ( 0.132 -1.302 -7.207) 7.325 12.386 ( -0.132 1.302 -7.207) 7.325 12.515 ( -0.527 -0.324 -0.365) 0.718 12.515 ( 0.527 0.324 -0.365) 0.718 12.926 ( -2.611 0.551 -6.254) 6.800 12.926 ( 2.611 -0.551 -6.254) 6.800 13.365 ( 0.421 -0.287 -0.736) 0.895 13.365 ( -0.421 0.287 -0.736) 0.895 ======================= Grid point 164 (57/65) ======================= q-point: ( 0.17 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.771 ( 4.397 0.000 17.881) 18.414 2.910 ( 16.640 0.000 26.938) 31.663 3.013 ( 3.811 0.000 -8.140) 8.988 3.081 ( -10.432 -0.000 8.858) 13.685 3.265 ( -6.346 -0.000 -5.914) 8.674 3.321 ( 6.981 0.000 -4.025) 8.058 3.452 ( 2.530 0.000 1.103) 2.760 3.487 ( -7.064 -0.000 9.840) 12.113 3.631 ( -0.794 -0.000 -0.952) 1.239 3.640 ( -2.690 -0.000 -5.119) 5.782 3.700 ( -3.750 -0.000 0.678) 3.810 3.793 ( -0.329 -0.000 -2.230) 2.254 3.831 ( 0.160 0.000 -5.561) 5.563 3.870 ( 0.023 0.000 -4.995) 4.995 4.058 ( 2.071 0.000 12.444) 12.615 4.108 ( 12.277 0.000 1.329) 12.349 4.112 ( 6.914 0.000 4.736) 8.381 4.175 ( 5.870 0.000 -5.381) 7.963 4.232 ( 7.333 0.000 -5.809) 9.355 4.248 ( -1.261 -0.000 -6.061) 6.191 4.380 ( -1.601 -0.000 -0.255) 1.621 4.382 ( 2.317 0.000 4.698) 5.238 4.458 ( -7.517 -0.000 -3.915) 8.476 4.499 ( 0.080 0.000 -3.900) 3.901 4.835 ( 9.443 0.000 17.398) 19.796 4.958 ( 0.504 0.000 0.275) 0.575 5.028 ( 1.033 0.000 -6.773) 6.851 5.134 ( 11.564 0.000 -7.858) 13.981 5.266 ( 6.679 0.000 -2.326) 7.073 5.334 ( 6.402 0.000 -6.811) 9.347 5.558 ( -3.667 -0.000 0.762) 3.745 5.600 ( 0.217 0.000 2.211) 2.221 5.637 ( -1.877 -0.000 -7.692) 7.918 5.663 ( -3.901 -0.000 -5.160) 6.468 5.763 ( 1.133 0.000 9.485) 9.552 5.936 ( 3.306 0.000 -5.935) 6.793 5.981 ( -3.166 -0.000 0.047) 3.166 6.019 ( -0.625 -0.000 -2.461) 2.539 6.373 ( -24.757 -0.000 10.813) 27.015 6.539 ( -24.539 -0.000 -6.179) 25.305 7.323 ( 3.765 0.000 3.405) 5.076 7.362 ( 0.628 0.000 -0.829) 1.041 7.688 ( 5.933 0.000 3.555) 6.916 7.707 ( 3.590 0.000 1.585) 3.924 8.529 ( -2.542 -0.000 2.145) 3.326 8.541 ( -5.606 -0.000 0.822) 5.666 9.031 ( 2.848 0.000 1.389) 3.168 9.044 ( -1.299 -0.000 -0.009) 1.299 9.482 ( 7.797 0.000 2.647) 8.234 9.530 ( 9.846 0.000 -2.039) 10.055 9.788 ( -4.711 -0.000 8.828) 10.006 9.946 ( -8.452 -0.000 -6.601) 10.725 10.158 ( -2.564 -0.000 8.257) 8.645 10.188 ( -4.378 -0.000 6.343) 7.707 10.268 ( 2.349 0.000 -1.412) 2.741 10.287 ( 0.221 0.000 -3.356) 3.363 10.513 ( -0.734 -0.000 2.341) 2.453 10.525 ( -0.837 -0.000 1.380) 1.614 10.790 ( 10.078 0.000 5.365) 11.417 10.924 ( 8.002 0.000 -6.478) 10.295 11.204 ( -7.117 -0.000 5.459) 8.970 11.367 ( -15.965 -0.000 -9.391) 18.522 12.035 ( 7.216 0.000 8.604) 11.229 12.121 ( -2.569 -0.000 10.635) 10.941 12.233 ( 6.852 0.000 -5.750) 8.945 12.453 ( 0.219 0.000 -16.811) 16.812 12.489 ( 1.325 0.000 5.889) 6.036 12.637 ( -4.668 -0.000 -6.219) 7.776 12.919 ( -0.644 -0.000 -0.181) 0.669 13.022 ( -4.803 -0.000 -8.382) 9.660 13.320 ( 1.607 0.000 0.782) 1.787 13.351 ( 0.644 0.000 -2.483) 2.565 ======================= Grid point 165 (58/65) ======================= q-point: ( 0.33 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.871 ( 7.480 -0.367 14.099) 15.965 2.950 ( -3.400 2.539 11.987) 12.716 3.062 ( 1.335 -0.626 -2.369) 2.791 3.139 ( 10.256 0.209 2.547) 10.569 3.238 ( 9.532 4.330 10.547) 14.861 3.301 ( -4.165 5.739 12.238) 14.144 3.440 ( -0.661 -3.638 8.808) 9.552 3.557 ( 5.922 0.501 0.805) 5.997 3.597 ( -3.141 1.837 -7.738) 8.551 3.610 ( 2.151 -0.538 -5.576) 6.000 3.699 ( -2.006 -5.059 2.629) 6.044 3.802 ( 1.481 -0.870 -4.395) 4.719 3.854 ( 1.078 1.697 -6.382) 6.691 3.889 ( 6.623 1.186 -9.408) 11.566 4.102 ( 1.473 -3.203 4.229) 5.505 4.162 ( -3.943 0.900 3.616) 5.425 4.195 ( 0.243 -0.054 -2.699) 2.710 4.234 ( 0.733 -0.941 -0.449) 1.274 4.275 ( -3.502 -2.777 -3.458) 5.651 4.296 ( 3.919 2.481 -3.712) 5.941 4.371 ( 5.967 -2.973 3.385) 7.477 4.442 ( 3.429 -3.791 1.792) 5.417 4.485 ( 5.962 -6.891 -3.564) 9.784 4.511 ( 1.416 0.813 -1.420) 2.164 4.929 ( 0.984 -2.518 7.243) 7.731 4.935 ( -2.711 1.487 2.781) 4.159 5.108 ( 7.713 0.646 3.937) 8.684 5.263 ( 4.486 0.235 -2.399) 5.092 5.298 ( -1.444 6.331 -7.588) 9.987 5.321 ( -4.763 5.639 -4.807) 8.808 5.402 ( -3.595 5.859 -0.520) 6.893 5.418 ( -5.179 5.716 -2.135) 8.003 5.676 ( -5.548 -4.865 -2.341) 7.741 5.702 ( -4.008 -7.160 -4.681) 9.447 5.847 ( 6.130 5.184 6.518) 10.341 5.940 ( -9.031 -1.834 0.529) 9.230 5.968 ( 4.630 -0.947 1.304) 4.902 6.027 ( -12.758 -4.047 5.924) 14.637 6.137 ( 8.263 1.173 -7.666) 11.332 6.213 ( -10.339 -0.139 -6.911) 12.437 7.359 ( -0.771 -0.059 1.316) 1.526 7.365 ( 1.567 -0.142 0.862) 1.794 7.734 ( -0.668 -0.439 3.613) 3.701 7.753 ( 2.429 0.050 1.792) 3.019 8.469 ( -3.682 -0.132 2.277) 4.331 8.493 ( -1.391 0.420 -0.005) 1.453 9.027 ( -1.695 -0.385 2.476) 3.026 9.059 ( 1.283 0.426 -0.585) 1.473 9.579 ( 3.496 -0.128 3.440) 4.906 9.589 ( -3.879 0.100 2.876) 4.830 9.794 ( 7.267 -0.223 -1.634) 7.452 9.805 ( -7.909 0.063 -2.522) 8.302 10.143 ( 0.850 0.162 7.066) 7.119 10.147 ( -0.607 0.212 6.913) 6.943 10.296 ( 0.858 -0.038 -1.855) 2.044 10.302 ( 0.244 0.061 -2.133) 2.148 10.504 ( -0.640 -0.389 2.240) 2.362 10.515 ( -0.443 -0.134 1.462) 1.533 10.910 ( -7.680 -0.049 4.042) 8.679 10.917 ( 5.759 0.095 4.092) 7.066 11.177 ( -8.864 -0.766 -3.356) 9.509 11.249 ( 11.797 0.999 -10.184) 15.616 12.076 ( -4.124 -0.560 11.331) 12.071 12.107 ( 3.299 0.224 5.817) 6.692 12.325 ( 4.097 -1.658 -5.929) 7.395 12.435 ( -3.108 1.108 -12.722) 13.143 12.487 ( -1.215 -0.896 2.694) 3.088 12.545 ( -5.639 0.909 0.096) 5.713 12.912 ( -0.506 -0.321 -5.452) 5.484 12.938 ( -5.834 0.300 -6.864) 9.013 13.368 ( 4.465 0.269 0.045) 4.473 13.381 ( 3.602 0.624 -1.455) 3.934 ======================= Grid point 166 (59/65) ======================= q-point: (-0.50 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( -1.765 4.548 13.842) 14.676 3.032 ( 3.960 2.053 -2.858) 5.298 3.098 ( 7.423 -0.882 7.943) 10.907 3.130 ( -3.178 7.134 17.840) 19.475 3.257 ( 9.151 1.434 -5.489) 10.767 3.370 ( 10.663 4.949 11.956) 16.767 3.492 ( -4.914 4.124 -7.385) 9.782 3.509 ( 4.534 -2.035 7.945) 9.371 3.565 ( 0.726 0.965 0.684) 1.387 3.685 ( 0.252 -3.240 3.840) 5.031 3.753 ( 3.918 0.247 -4.480) 5.956 3.849 ( 1.895 0.314 1.052) 2.190 3.852 ( 2.987 1.336 -4.901) 5.893 3.955 ( 6.178 5.184 -9.176) 12.217 4.070 ( -6.575 -2.022 1.764) 7.101 4.133 ( -8.542 0.371 -4.246) 9.546 4.182 ( 2.924 -2.860 -0.693) 4.149 4.207 ( 0.895 -0.404 -1.795) 2.046 4.286 ( 1.113 2.002 1.528) 2.754 4.333 ( 3.783 -1.760 -3.244) 5.285 4.491 ( -0.614 3.832 5.126) 6.430 4.513 ( 4.967 0.734 1.573) 5.262 4.578 ( 1.456 -6.135 2.196) 6.677 4.624 ( 1.095 -3.307 -1.266) 3.706 4.838 ( -4.639 -0.994 3.517) 5.906 4.955 ( -8.559 10.711 5.293) 14.697 4.970 ( -3.482 -3.687 -5.281) 7.322 5.145 ( -3.522 4.288 -11.193) 12.493 5.222 ( -4.502 5.125 5.120) 8.530 5.304 ( -4.120 3.028 -0.916) 5.194 5.327 ( -4.365 1.458 -1.834) 4.954 5.369 ( 3.260 -1.318 -2.230) 4.164 5.547 ( -11.420 -1.589 1.040) 11.577 5.651 ( -8.686 -6.043 -5.803) 12.068 5.806 ( -2.323 -0.756 2.461) 3.468 5.870 ( -3.554 -4.434 -1.150) 5.798 5.910 ( -7.396 -5.906 1.890) 9.651 6.029 ( -0.624 0.845 -9.402) 9.460 6.298 ( 23.040 -2.272 9.966) 25.205 6.494 ( 24.640 -1.417 -9.494) 26.444 7.323 ( -4.575 0.036 4.012) 6.085 7.373 ( -1.072 0.095 -1.213) 1.622 7.695 ( -4.741 -0.109 4.945) 6.851 7.750 ( -1.951 0.750 -0.557) 2.163 8.452 ( -0.195 -1.675 3.221) 3.635 8.498 ( 1.836 -1.000 -1.340) 2.484 9.000 ( -2.945 -0.719 3.884) 4.927 9.061 ( 0.054 0.392 -2.131) 2.167 9.491 ( -7.271 0.263 2.299) 7.630 9.526 ( -8.958 -0.105 -1.130) 9.030 9.788 ( 3.619 -0.093 7.535) 8.360 9.916 ( 6.195 -0.922 -4.576) 7.757 10.170 ( 4.110 0.515 7.090) 8.212 10.183 ( 4.673 0.109 6.548) 8.045 10.282 ( -2.180 0.367 -1.293) 2.561 10.295 ( 0.328 0.254 -3.255) 3.281 10.508 ( 0.239 -0.711 1.930) 2.070 10.517 ( 0.237 -0.312 1.481) 1.532 10.782 ( -9.344 -0.048 3.858) 10.109 10.884 ( -9.262 -1.013 -5.935) 11.047 11.201 ( 9.617 0.124 10.128) 13.967 11.435 ( 15.163 1.692 -13.471) 20.353 12.007 ( -7.188 -1.118 12.991) 14.889 12.138 ( 1.717 0.297 4.410) 4.742 12.314 ( -7.895 1.581 -6.382) 10.274 12.379 ( -2.391 -2.181 -11.228) 11.685 12.481 ( -2.191 -0.198 2.878) 3.623 12.521 ( 2.476 -2.758 -1.044) 3.850 12.858 ( -5.435 -1.094 -3.694) 6.662 12.920 ( -0.284 -2.247 -8.538) 8.833 13.421 ( 4.397 2.696 -0.573) 5.190 13.423 ( 4.606 2.235 -0.733) 5.172 ======================= Grid point 167 (60/65) ======================= q-point: (-0.33 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( -0.623 5.334 21.267) 21.934 2.940 ( -4.294 8.325 16.027) 18.563 3.034 ( 1.972 2.975 -7.490) 8.297 3.276 ( -4.462 4.290 -14.691) 15.942 3.313 ( 12.917 0.322 5.429) 14.016 3.399 ( 4.871 1.960 -3.523) 6.323 3.469 ( 4.574 1.712 12.363) 13.292 3.585 ( 4.364 0.582 0.982) 4.511 3.617 ( 9.497 1.651 9.370) 13.443 3.705 ( -2.432 -3.793 3.809) 5.900 3.783 ( 3.442 3.185 -7.137) 8.539 3.811 ( -2.353 1.637 -0.618) 2.932 3.907 ( 1.874 1.952 2.066) 3.405 3.931 ( -1.992 1.894 -2.912) 4.004 4.001 ( -2.155 1.770 -0.122) 2.791 4.060 ( -3.595 -0.636 -4.438) 5.746 4.168 ( -2.288 5.440 4.617) 7.493 4.210 ( -6.924 6.086 10.767) 14.174 4.251 ( 1.217 0.919 -3.286) 3.623 4.339 ( -1.000 6.065 -1.147) 6.253 4.427 ( 3.808 -0.705 -4.208) 5.719 4.517 ( -6.935 10.104 -6.709) 13.971 4.544 ( 0.447 2.741 0.539) 2.829 4.574 ( 3.815 1.922 -2.979) 5.208 4.793 ( -6.108 2.545 9.607) 11.666 4.885 ( -2.107 -5.658 1.568) 6.238 4.995 ( -3.066 -2.312 -0.332) 3.854 5.021 ( -9.970 -3.789 5.392) 11.951 5.126 ( -1.184 0.320 -6.999) 7.105 5.197 ( -4.497 -7.156 -8.889) 12.266 5.252 ( -2.845 0.742 -4.781) 5.613 5.317 ( -4.454 1.692 -8.617) 9.846 5.594 ( 4.492 -4.979 5.336) 8.570 5.702 ( 2.739 -5.387 -2.088) 6.393 5.798 ( -1.658 -2.103 -0.375) 2.705 5.876 ( -1.767 -2.920 -4.078) 5.318 5.917 ( -2.908 -6.311 5.258) 8.714 6.052 ( 1.777 -1.440 -8.534) 8.835 6.670 ( 22.894 -1.917 11.246) 25.579 6.855 ( 21.743 -0.787 -7.578) 23.039 7.216 ( -10.763 -0.897 7.416) 13.101 7.319 ( -6.762 -0.486 -3.337) 7.556 7.622 ( -4.007 0.689 5.009) 6.451 7.695 ( -2.839 1.752 -2.303) 4.054 8.491 ( 1.131 -2.795 4.436) 5.363 8.561 ( 3.123 -2.520 -2.621) 4.793 8.965 ( -2.848 -0.891 5.433) 6.199 9.064 ( 0.647 -0.309 -4.411) 4.469 9.394 ( -5.291 0.553 0.435) 5.337 9.398 ( -6.917 0.481 -0.089) 6.934 9.842 ( 2.557 -0.450 10.431) 10.749 9.983 ( 1.559 -1.570 -2.449) 3.301 10.185 ( -1.251 0.815 4.435) 4.680 10.226 ( -1.216 0.564 1.016) 1.681 10.289 ( 6.252 -0.240 6.586) 9.084 10.372 ( 10.543 0.300 -3.869) 11.234 10.523 ( 0.415 -0.615 1.502) 1.675 10.524 ( 0.372 -0.107 1.367) 1.420 10.646 ( -9.105 0.186 1.840) 9.291 10.742 ( -11.334 -0.835 -7.242) 13.476 11.372 ( 12.790 0.088 12.989) 18.229 11.633 ( 14.007 1.243 -13.542) 19.523 11.887 ( -10.676 -0.819 14.143) 17.739 12.155 ( 0.511 0.451 8.639) 8.666 12.163 ( -8.685 1.678 -12.173) 15.048 12.380 ( -1.455 -3.312 -12.130) 12.658 12.448 ( -2.502 -0.177 5.667) 6.197 12.605 ( 2.379 -3.118 -8.347) 9.222 12.825 ( -2.459 -3.700 2.500) 5.097 12.965 ( 0.720 -4.261 -9.613) 10.540 13.427 ( 2.552 4.543 -0.076) 5.211 13.441 ( 2.540 3.520 -1.467) 4.582 ======================= Grid point 168 (61/65) ======================= q-point: (-0.17 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.684 ( 0.000 4.258 28.142) 28.462 2.817 ( 0.000 6.515 14.178) 15.603 3.009 ( 0.000 3.710 -6.507) 7.490 3.179 ( 0.000 2.766 -20.331) 20.518 3.406 ( 0.000 1.037 1.877) 2.144 3.432 ( 0.000 0.694 -0.415) 0.809 3.476 ( 0.000 2.861 13.570) 13.868 3.641 ( 0.000 0.904 1.540) 1.786 3.686 ( 0.000 0.509 10.170) 10.183 3.728 ( 0.000 1.870 0.956) 2.100 3.774 ( 0.000 3.052 -7.581) 8.172 3.787 ( -0.000 -2.924 -0.553) 2.976 3.811 ( -0.000 -1.681 2.970) 3.412 3.964 ( 0.000 2.673 2.587) 3.720 3.966 ( 0.000 3.407 -9.331) 9.934 3.975 ( 0.000 1.932 1.653) 2.543 4.029 ( 0.000 6.089 5.851) 8.444 4.096 ( 0.000 4.827 11.139) 12.140 4.177 ( 0.000 8.677 -5.753) 10.411 4.310 ( 0.000 0.671 -7.262) 7.293 4.370 ( 0.000 4.799 1.350) 4.985 4.452 ( 0.000 3.185 -1.494) 3.519 4.542 ( 0.000 0.263 -4.109) 4.118 4.591 ( 0.000 0.571 -5.466) 5.496 4.688 ( 0.000 3.505 11.296) 11.827 4.801 ( 0.000 2.184 0.728) 2.302 4.967 ( 0.000 0.108 4.209) 4.210 5.078 ( -0.000 -3.748 -3.699) 5.266 5.137 ( 0.000 0.977 -12.531) 12.569 5.215 ( 0.000 2.865 -12.457) 12.782 5.260 ( -0.000 -13.475 4.422) 14.182 5.371 ( -0.000 -11.456 -5.701) 12.796 5.672 ( -0.000 -2.404 3.242) 4.037 5.789 ( -0.000 -1.827 -8.101) 8.304 5.808 ( -0.000 -3.036 5.197) 6.019 5.906 ( -0.000 -3.091 -4.079) 5.118 5.960 ( -0.000 -3.890 6.302) 7.406 6.078 ( 0.000 0.318 -5.642) 5.651 6.915 ( 0.000 0.609 10.020) 10.038 7.059 ( 0.000 1.824 -4.742) 5.080 7.098 ( -0.000 -3.550 10.031) 10.641 7.245 ( -0.000 -3.038 -5.290) 6.100 7.579 ( 0.000 1.113 4.339) 4.480 7.644 ( 0.000 2.373 -2.325) 3.322 8.536 ( -0.000 -2.607 5.229) 5.843 8.621 ( -0.000 -2.515 -3.645) 4.428 8.952 ( -0.000 -0.870 6.847) 6.902 9.082 ( -0.000 -0.838 -6.396) 6.451 9.328 ( 0.000 0.821 1.481) 1.693 9.349 ( 0.000 0.695 -0.580) 0.905 9.867 ( -0.000 -0.457 11.255) 11.264 10.012 ( -0.000 -1.358 -2.069) 2.475 10.160 ( 0.000 0.807 4.167) 4.244 10.204 ( 0.000 0.622 -0.291) 0.686 10.368 ( -0.000 -0.910 12.553) 12.586 10.520 ( 0.000 0.293 -2.004) 2.025 10.522 ( -0.000 -1.056 -0.924) 1.404 10.528 ( 0.000 0.578 2.378) 2.447 10.547 ( 0.000 0.231 -3.170) 3.179 10.613 ( -0.000 -0.062 -7.921) 7.921 11.502 ( -0.000 -0.228 12.943) 12.945 11.757 ( 0.000 0.292 -13.088) 13.091 11.779 ( -0.000 -0.181 14.094) 14.095 12.040 ( 0.000 2.367 -7.422) 7.790 12.163 ( -0.000 -0.015 4.357) 4.357 12.412 ( -0.000 -2.950 -14.638) 14.933 12.428 ( -0.000 -0.072 8.495) 8.495 12.651 ( -0.000 -2.086 -13.792) 13.949 12.872 ( -0.000 -5.215 6.260) 8.147 13.029 ( -0.000 -4.608 -9.278) 10.359 13.387 ( 0.000 4.599 0.451) 4.621 13.414 ( 0.000 3.575 -2.294) 4.248 ======================= Grid point 171 (62/65) ======================= q-point: ( 0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( 1.705 0.000 8.141) 8.317 3.063 ( 13.942 0.000 15.007) 20.484 3.073 ( 1.622 0.000 -6.435) 6.636 3.268 ( 9.394 0.000 -5.705) 10.990 3.298 ( -4.643 -0.000 8.663) 9.829 3.365 ( -1.489 -0.000 10.306) 10.413 3.512 ( 9.145 0.000 10.529) 13.945 3.559 ( -3.038 -0.000 -3.042) 4.299 3.601 ( 4.948 0.000 -0.322) 4.959 3.675 ( 3.800 0.000 8.218) 9.054 3.697 ( 8.339 0.000 13.393) 15.776 3.827 ( 4.869 0.000 -5.278) 7.181 3.885 ( 0.652 0.000 -4.412) 4.460 4.058 ( -8.638 -0.000 2.500) 8.992 4.072 ( 10.964 0.000 -13.719) 17.562 4.103 ( 1.138 0.000 0.967) 1.494 4.143 ( -3.987 -0.000 -8.410) 9.307 4.178 ( -1.670 -0.000 -5.661) 5.903 4.276 ( 2.884 0.000 3.138) 4.262 4.357 ( 0.955 0.000 -2.733) 2.896 4.432 ( 5.885 0.000 1.839) 6.166 4.479 ( 2.464 0.000 -0.768) 2.581 4.535 ( 7.079 0.000 1.796) 7.303 4.562 ( 3.879 0.000 -0.926) 3.988 4.868 ( -8.225 -0.000 4.653) 9.450 4.905 ( -1.351 -0.000 2.376) 2.733 5.177 ( -9.872 -0.000 0.231) 9.875 5.229 ( -8.137 -0.000 -8.207) 11.557 5.285 ( 3.546 0.000 2.933) 4.602 5.353 ( -7.111 -0.000 -1.817) 7.339 5.357 ( -3.184 -0.000 -0.188) 3.189 5.408 ( 0.698 0.000 -6.406) 6.444 5.520 ( -9.396 -0.000 -1.661) 9.542 5.541 ( -13.727 -0.000 -3.032) 14.058 5.752 ( -5.498 -0.000 1.527) 5.706 5.754 ( -10.357 -0.000 0.923) 10.398 5.847 ( -5.895 -0.000 6.752) 8.963 6.053 ( -3.075 -0.000 -10.653) 11.088 6.265 ( 22.958 0.000 8.958) 24.644 6.471 ( 24.981 0.000 -10.644) 27.154 7.324 ( -4.522 -0.000 3.791) 5.901 7.373 ( -1.109 -0.000 -1.153) 1.600 7.692 ( -4.332 -0.000 5.480) 6.985 7.759 ( -1.508 -0.000 -1.173) 1.911 8.430 ( -1.169 -0.000 3.426) 3.620 8.484 ( 0.351 0.000 -2.040) 2.070 8.990 ( -2.959 -0.000 4.558) 5.434 9.066 ( -0.471 -0.000 -2.883) 2.921 9.495 ( -7.048 -0.000 2.207) 7.386 9.524 ( -8.568 -0.000 -0.760) 8.602 9.787 ( 3.240 0.000 7.026) 7.737 9.903 ( 5.465 0.000 -3.805) 6.660 10.178 ( 4.321 0.000 6.813) 8.068 10.185 ( 4.636 0.000 6.822) 8.248 10.287 ( -2.089 -0.000 -1.240) 2.429 10.299 ( 0.764 0.000 -3.379) 3.465 10.497 ( 0.175 0.000 1.706) 1.715 10.511 ( 0.044 0.000 1.134) 1.135 10.782 ( -9.110 -0.000 3.437) 9.736 10.870 ( -9.410 -0.000 -5.229) 10.765 11.204 ( 10.072 0.000 11.408) 15.218 11.459 ( 14.805 0.000 -14.657) 20.833 11.990 ( -7.359 -0.000 14.434) 16.201 12.141 ( 1.496 0.000 2.534) 2.943 12.327 ( -2.466 -0.000 -6.539) 6.988 12.355 ( -8.648 -0.000 -11.922) 14.729 12.477 ( 2.419 0.000 3.297) 4.089 12.486 ( -3.142 -0.000 0.462) 3.176 12.845 ( -6.653 -0.000 -4.397) 7.975 12.891 ( -1.475 -0.000 -8.355) 8.484 13.452 ( 5.797 0.000 -0.003) 5.797 13.462 ( 5.723 0.000 -1.080) 5.824 ======================= Grid point 172 (63/65) ======================= q-point: (-0.50 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.936 ( 5.073 6.843 11.555) 14.356 3.104 ( 3.874 2.141 -5.321) 6.921 3.144 ( -5.680 7.365 10.683) 14.165 3.293 ( 14.190 -0.591 9.571) 17.126 3.379 ( 0.829 -4.981 2.194) 5.506 3.396 ( 1.037 4.140 -10.762) 11.577 3.488 ( 1.645 0.946 -2.013) 2.767 3.550 ( 0.283 -3.685 -1.478) 3.980 3.661 ( -1.146 1.467 8.276) 8.483 3.746 ( 6.638 -1.178 11.008) 12.909 3.812 ( 4.398 5.618 12.803) 14.657 3.845 ( -1.658 2.047 -1.715) 3.143 3.935 ( -0.030 0.502 2.216) 2.273 3.984 ( 0.790 2.205 3.674) 4.357 4.006 ( 2.206 -2.318 -0.441) 3.230 4.121 ( 0.534 4.769 -7.687) 9.062 4.214 ( 7.242 -3.422 -2.704) 8.454 4.273 ( 1.991 2.942 -0.404) 3.575 4.330 ( 3.960 2.964 -3.511) 6.066 4.362 ( 5.519 -1.638 -8.110) 9.945 4.468 ( -6.509 0.023 10.206) 12.105 4.533 ( 1.198 -6.298 1.455) 6.574 4.597 ( 2.793 2.066 0.528) 3.514 4.629 ( 4.200 0.179 -0.738) 4.268 4.734 ( -6.130 -2.896 -1.459) 6.935 4.874 ( -10.359 4.886 -12.965) 17.299 4.930 ( -5.383 1.129 7.246) 9.097 5.088 ( -9.521 3.438 -4.412) 11.042 5.135 ( -16.892 0.946 -1.030) 16.950 5.210 ( -6.323 2.509 -9.413) 11.614 5.290 ( -1.985 3.189 1.211) 3.947 5.379 ( -3.056 1.128 -3.643) 4.887 5.495 ( 5.568 -2.128 4.388) 7.402 5.551 ( 4.154 -5.866 1.690) 7.384 5.715 ( -3.460 -4.299 2.990) 6.276 5.748 ( -1.660 -4.681 0.930) 5.053 5.787 ( -4.295 -2.967 0.795) 5.280 6.013 ( -1.808 -0.885 -16.130) 16.256 6.627 ( 24.380 -1.135 11.425) 26.948 6.831 ( 23.034 -0.764 -9.048) 24.759 7.204 ( -12.622 -0.158 7.524) 14.695 7.311 ( -8.226 -0.187 -3.541) 8.958 7.631 ( -3.204 0.100 5.593) 6.447 7.724 ( -2.178 0.564 -3.619) 4.261 8.436 ( 0.602 -1.311 4.205) 4.445 8.509 ( 1.694 -1.306 -3.193) 3.843 8.948 ( -2.807 -0.395 5.807) 6.462 9.056 ( -0.680 -0.213 -5.024) 5.074 9.406 ( -5.365 0.362 0.493) 5.400 9.408 ( -5.414 0.228 0.281) 5.426 9.831 ( 2.109 -0.287 9.422) 9.659 9.949 ( 1.062 -0.909 -1.132) 1.799 10.201 ( -0.997 0.394 3.787) 3.935 10.237 ( -0.650 0.225 1.514) 1.663 10.287 ( 5.304 0.062 6.912) 8.713 10.382 ( 10.405 0.411 -4.088) 11.187 10.508 ( 0.968 -0.411 0.927) 1.401 10.516 ( 0.251 -0.423 1.000) 1.114 10.651 ( -8.700 0.155 1.442) 8.820 10.724 ( -10.655 -0.444 -5.884) 12.180 11.374 ( 12.298 0.069 14.064) 18.683 11.658 ( 12.647 0.636 -15.029) 19.653 11.863 ( -10.343 -0.775 16.568) 19.547 12.155 ( 0.166 -0.073 -2.095) 2.103 12.210 ( -8.330 1.620 -7.703) 11.461 12.300 ( -2.687 -2.559 -6.129) 7.164 12.447 ( -2.147 0.062 3.062) 3.741 12.540 ( 3.708 -1.647 -4.394) 5.980 12.763 ( -4.987 -1.253 0.161) 5.145 12.885 ( -0.589 -1.802 -9.900) 10.080 13.512 ( 3.481 1.771 -0.081) 3.906 13.520 ( 3.628 2.239 -0.943) 4.367 ======================= Grid point 173 (64/65) ======================= q-point: (-0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.868 ( 0.000 10.453 21.090) 23.539 3.000 ( 0.000 7.083 7.965) 10.659 3.109 ( 0.000 3.645 -3.841) 5.295 3.289 ( 0.000 6.072 -20.994) 21.855 3.410 ( -0.000 -1.188 3.058) 3.281 3.452 ( 0.000 0.118 -0.954) 0.962 3.511 ( 0.000 0.430 13.782) 13.789 3.626 ( -0.000 -5.038 6.226) 8.009 3.702 ( -0.000 -4.150 -1.061) 4.283 3.713 ( 0.000 2.119 -5.746) 6.124 3.804 ( 0.000 1.707 5.727) 5.976 3.831 ( 0.000 2.959 2.980) 4.200 3.852 ( 0.000 4.729 10.392) 11.418 3.971 ( 0.000 2.456 8.283) 8.639 4.067 ( 0.000 3.957 -10.089) 10.837 4.113 ( 0.000 6.755 1.565) 6.934 4.165 ( 0.000 4.263 12.208) 12.931 4.217 ( 0.000 4.441 4.536) 6.348 4.282 ( 0.000 1.171 -0.011) 1.171 4.457 ( -0.000 -2.401 -6.007) 6.470 4.473 ( 0.000 9.224 -12.248) 15.332 4.498 ( 0.000 1.477 -4.756) 4.980 4.583 ( 0.000 2.985 1.126) 3.190 4.664 ( 0.000 6.616 -7.558) 10.045 4.734 ( -0.000 -6.660 2.763) 7.211 4.758 ( -0.000 -8.394 1.142) 8.472 4.925 ( 0.000 4.649 6.727) 8.177 4.956 ( -0.000 -1.228 5.324) 5.464 5.018 ( -0.000 -6.575 -4.830) 8.158 5.164 ( 0.000 0.812 -14.955) 14.978 5.234 ( 0.000 2.149 -1.145) 2.435 5.329 ( 0.000 3.289 -6.454) 7.243 5.586 ( -0.000 -3.635 3.904) 5.334 5.684 ( -0.000 -6.301 0.103) 6.301 5.717 ( -0.000 -3.624 4.400) 5.700 5.800 ( -0.000 -4.910 -3.599) 6.088 5.809 ( -0.000 -7.043 3.796) 8.001 6.032 ( -0.000 -3.118 -14.252) 14.589 6.935 ( 0.000 0.795 10.592) 10.622 7.005 ( -0.000 -3.233 10.344) 10.837 7.106 ( 0.000 1.579 -6.613) 6.799 7.162 ( -0.000 -3.063 -5.822) 6.578 7.603 ( 0.000 0.652 5.204) 5.244 7.695 ( 0.000 1.412 -4.020) 4.261 8.467 ( -0.000 -2.470 4.822) 5.418 8.551 ( -0.000 -2.699 -3.836) 4.691 8.931 ( -0.000 -0.684 6.658) 6.693 9.059 ( -0.000 -0.845 -6.370) 6.426 9.351 ( 0.000 0.829 1.405) 1.631 9.367 ( 0.000 0.682 -0.276) 0.736 9.852 ( -0.000 -0.597 10.138) 10.156 9.972 ( -0.000 -1.620 -0.576) 1.720 10.181 ( 0.000 0.787 3.231) 3.326 10.220 ( 0.000 0.533 -0.375) 0.652 10.350 ( -0.000 -0.460 12.494) 12.502 10.504 ( -0.000 -0.279 -0.968) 1.008 10.530 ( 0.000 0.435 -2.024) 2.070 10.538 ( 0.000 0.186 1.645) 1.655 10.551 ( 0.000 0.078 -2.945) 2.946 10.601 ( -0.000 -0.866 -6.411) 6.469 11.497 ( -0.000 -0.135 13.439) 13.440 11.765 ( -0.000 -0.876 17.394) 17.416 11.766 ( 0.000 0.356 -13.980) 13.984 12.100 ( 0.000 2.050 -14.385) 14.531 12.164 ( 0.000 0.154 4.711) 4.714 12.322 ( -0.000 -3.802 -8.134) 8.979 12.428 ( 0.000 0.106 5.592) 5.593 12.594 ( -0.000 -2.081 -10.952) 11.148 12.754 ( -0.000 -3.587 5.414) 6.494 12.917 ( -0.000 -3.764 -10.161) 10.836 13.504 ( 0.000 3.811 -0.469) 3.840 13.507 ( 0.000 3.701 -0.788) 3.784 ======================= Grid point 179 (65/65) ======================= q-point: (-0.50 0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.087 ( -0.000 -0.000 13.478) 13.478 3.100 ( 0.000 0.000 3.700) 3.700 3.158 ( -0.000 -0.000 -2.427) 2.427 3.319 ( -0.000 -0.000 6.743) 6.743 3.422 ( -0.000 -0.000 -15.893) 15.893 3.434 ( 0.000 0.000 0.088) 0.088 3.521 ( -0.000 -0.000 12.109) 12.109 3.569 ( -0.000 -0.000 1.921) 1.921 3.610 ( -0.000 -0.000 -1.980) 1.980 3.733 ( -0.000 -0.000 -8.043) 8.043 3.770 ( -0.000 -0.000 17.967) 17.967 3.910 ( -0.000 -0.000 -2.365) 2.365 3.927 ( -0.000 -0.000 8.097) 8.097 4.027 ( -0.000 -0.000 8.061) 8.061 4.121 ( -0.000 -0.000 -9.674) 9.674 4.235 ( -0.000 -0.000 18.409) 18.409 4.287 ( -0.000 -0.000 17.964) 17.964 4.290 ( -0.000 -0.000 0.003) 0.003 4.299 ( 0.000 0.000 2.895) 2.895 4.344 ( 0.000 0.000 -17.552) 17.552 4.472 ( -0.000 -0.000 4.946) 4.946 4.503 ( -0.000 -0.000 -3.661) 3.661 4.632 ( -0.000 -0.000 1.770) 1.770 4.652 ( -0.000 -0.000 -6.387) 6.387 4.687 ( -0.000 -0.000 -15.007) 15.007 4.781 ( -0.000 -0.000 -10.998) 10.998 4.929 ( -0.000 -0.000 4.524) 4.524 4.942 ( -0.000 -0.000 2.950) 2.950 5.035 ( 0.000 0.000 -4.715) 4.715 5.168 ( 0.000 0.000 -17.015) 17.015 5.322 ( 0.000 0.000 1.913) 1.913 5.348 ( -0.000 -0.000 0.311) 0.311 5.531 ( -0.000 -0.000 5.666) 5.666 5.556 ( -0.000 -0.000 10.792) 10.792 5.668 ( -0.000 -0.000 3.370) 3.370 5.710 ( -0.000 -0.000 -2.175) 2.175 5.723 ( -0.000 -0.000 -2.128) 2.128 5.985 ( -0.000 -0.000 -19.883) 19.883 6.945 ( -0.000 -0.000 10.756) 10.756 6.963 ( -0.000 -0.000 10.304) 10.304 7.121 ( -0.000 -0.000 -5.943) 5.943 7.126 ( -0.000 -0.000 -7.233) 7.233 7.610 ( -0.000 -0.000 5.415) 5.415 7.711 ( -0.000 -0.000 -4.758) 4.758 8.434 ( -0.000 -0.000 4.478) 4.478 8.513 ( -0.000 -0.000 -3.775) 3.775 8.923 ( -0.000 -0.000 6.393) 6.393 9.047 ( -0.000 -0.000 -6.334) 6.334 9.362 ( -0.000 -0.000 1.320) 1.320 9.377 ( -0.000 -0.000 -0.105) 0.105 9.844 ( -0.000 -0.000 9.484) 9.484 9.949 ( -0.000 -0.000 0.142) 0.142 10.192 ( -0.000 -0.000 2.838) 2.838 10.227 ( -0.000 -0.000 -0.363) 0.363 10.345 ( -0.000 -0.000 12.743) 12.743 10.504 ( -0.000 -0.000 -0.622) 0.622 10.537 ( -0.000 -0.000 -2.298) 2.298 10.540 ( -0.000 -0.000 1.269) 1.269 10.551 ( -0.000 -0.000 -2.579) 2.579 10.585 ( -0.000 -0.000 -6.313) 6.313 11.495 ( -0.000 -0.000 13.700) 13.700 11.751 ( -0.000 -0.000 18.951) 18.951 11.771 ( -0.000 -0.000 -14.358) 14.358 12.125 ( -0.000 -0.000 -19.663) 19.663 12.172 ( -0.000 -0.000 4.801) 4.801 12.263 ( -0.000 -0.000 -3.096) 3.096 12.431 ( -0.000 -0.000 3.977) 3.977 12.566 ( -0.000 -0.000 -9.403) 9.403 12.710 ( -0.000 -0.000 4.692) 4.692 12.868 ( -0.000 -0.000 -10.338) 10.338 13.550 ( -0.000 -0.000 0.208) 0.208 13.562 ( -0.000 -0.000 -1.099) 1.099 =================== 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 3/23328 10.0 7244.999 5587.805 6151.658 0.000 0.000 0.000 3/23328 20.0 737.065 555.491 773.191 0.000 0.000 0.000 3/23328 30.0 167.107 119.192 179.374 0.000 0.000 0.000 3/23328 40.0 72.679 49.061 79.207 0.000 0.000 0.000 3/23328 50.0 42.928 28.136 47.071 0.000 0.000 0.000 3/23328 60.0 29.659 19.193 32.589 0.000 0.000 0.000 3/23328 70.0 22.432 14.432 24.639 0.000 0.000 0.000 3/23328 80.0 17.973 11.522 19.700 0.000 0.000 0.000 3/23328 90.0 14.982 9.574 16.369 0.000 0.000 0.000 3/23328 100.0 12.850 8.184 13.987 0.000 0.000 0.000 3/23328 110.0 11.262 7.147 12.208 0.000 0.000 0.000 3/23328 120.0 10.037 6.345 10.834 0.000 0.000 0.000 3/23328 130.0 9.064 5.708 9.743 0.000 0.000 0.000 3/23328 140.0 8.273 5.189 8.858 0.000 0.000 0.000 3/23328 150.0 7.618 4.760 8.126 0.000 0.000 0.000 3/23328 160.0 7.065 4.399 7.511 0.000 0.000 0.000 3/23328 170.0 6.593 4.090 6.986 0.000 0.000 0.000 3/23328 180.0 6.184 3.824 6.534 0.000 0.000 0.000 3/23328 190.0 5.826 3.591 6.139 0.000 0.000 0.000 3/23328 200.0 5.510 3.386 5.792 0.000 0.000 0.000 3/23328 210.0 5.229 3.204 5.484 0.000 0.000 0.000 3/23328 220.0 4.977 3.042 5.209 0.000 0.000 0.000 3/23328 230.0 4.749 2.896 4.961 0.000 0.000 0.000 3/23328 240.0 4.543 2.764 4.737 0.000 0.000 0.000 3/23328 250.0 4.354 2.643 4.533 0.000 0.000 0.000 3/23328 260.0 4.182 2.534 4.347 0.000 0.000 0.000 3/23328 270.0 4.023 2.433 4.176 0.000 0.000 0.000 3/23328 280.0 3.876 2.340 4.019 0.000 0.000 0.000 3/23328 290.0 3.740 2.254 3.873 0.000 0.000 0.000 3/23328 300.0 3.613 2.175 3.738 0.000 0.000 0.000 3/23328 310.0 3.495 2.101 3.612 0.000 0.000 0.000 3/23328 320.0 3.385 2.032 3.495 0.000 0.000 0.000 3/23328 330.0 3.282 1.967 3.386 0.000 0.000 0.000 3/23328 340.0 3.185 1.907 3.283 0.000 0.000 0.000 3/23328 350.0 3.094 1.850 3.187 0.000 0.000 0.000 3/23328 360.0 3.007 1.797 3.096 0.000 0.000 0.000 3/23328 370.0 2.926 1.747 3.010 0.000 0.000 0.000 3/23328 380.0 2.849 1.699 2.929 0.000 0.000 0.000 3/23328 390.0 2.776 1.654 2.852 0.000 0.000 0.000 3/23328 400.0 2.707 1.612 2.780 0.000 0.000 0.000 3/23328 410.0 2.641 1.571 2.711 0.000 0.000 0.000 3/23328 420.0 2.579 1.533 2.645 0.000 0.000 0.000 3/23328 430.0 2.519 1.497 2.583 0.000 0.000 0.000 3/23328 440.0 2.462 1.462 2.524 0.000 0.000 0.000 3/23328 450.0 2.408 1.429 2.467 0.000 0.000 0.000 3/23328 460.0 2.355 1.397 2.413 0.000 0.000 0.000 3/23328 470.0 2.306 1.367 2.361 0.000 0.000 0.000 3/23328 480.0 2.258 1.338 2.311 0.000 0.000 0.000 3/23328 490.0 2.212 1.310 2.264 0.000 0.000 0.000 3/23328 500.0 2.168 1.283 2.218 0.000 0.000 0.000 3/23328 510.0 2.126 1.258 2.174 0.000 0.000 0.000 3/23328 520.0 2.086 1.233 2.132 0.000 0.000 0.000 3/23328 530.0 2.047 1.210 2.092 0.000 0.000 0.000 3/23328 540.0 2.009 1.187 2.053 0.000 0.000 0.000 3/23328 550.0 1.973 1.165 2.015 0.000 0.000 0.000 3/23328 560.0 1.938 1.144 1.979 0.000 0.000 0.000 3/23328 570.0 1.904 1.124 1.944 0.000 0.000 0.000 3/23328 580.0 1.872 1.104 1.911 0.000 0.000 0.000 3/23328 590.0 1.840 1.085 1.878 0.000 0.000 0.000 3/23328 600.0 1.810 1.067 1.847 0.000 0.000 0.000 3/23328 610.0 1.780 1.049 1.817 0.000 0.000 0.000 3/23328 620.0 1.752 1.032 1.787 0.000 0.000 0.000 3/23328 630.0 1.724 1.016 1.759 0.000 0.000 0.000 3/23328 640.0 1.698 1.000 1.731 0.000 0.000 0.000 3/23328 650.0 1.672 0.984 1.705 0.000 0.000 0.000 3/23328 660.0 1.647 0.969 1.679 0.000 0.000 0.000 3/23328 670.0 1.622 0.955 1.654 0.000 0.000 0.000 3/23328 680.0 1.599 0.941 1.629 0.000 0.000 0.000 3/23328 690.0 1.576 0.927 1.606 0.000 0.000 0.000 3/23328 700.0 1.553 0.913 1.583 0.000 0.000 0.000 3/23328 710.0 1.532 0.901 1.561 0.000 0.000 0.000 3/23328 720.0 1.511 0.888 1.539 0.000 0.000 0.000 3/23328 730.0 1.490 0.876 1.518 0.000 0.000 0.000 3/23328 740.0 1.470 0.864 1.497 0.000 0.000 0.000 3/23328 750.0 1.451 0.852 1.478 0.000 0.000 0.000 3/23328 760.0 1.432 0.841 1.458 0.000 0.000 0.000 3/23328 770.0 1.413 0.830 1.439 0.000 0.000 0.000 3/23328 780.0 1.395 0.819 1.421 0.000 0.000 0.000 3/23328 790.0 1.378 0.809 1.403 0.000 0.000 0.000 3/23328 800.0 1.361 0.799 1.385 0.000 0.000 0.000 3/23328 810.0 1.344 0.789 1.368 0.000 0.000 0.000 3/23328 820.0 1.328 0.779 1.352 0.000 0.000 0.000 3/23328 830.0 1.312 0.770 1.335 0.000 0.000 0.000 3/23328 840.0 1.297 0.761 1.319 0.000 0.000 0.000 3/23328 850.0 1.281 0.752 1.304 0.000 0.000 0.000 3/23328 860.0 1.267 0.743 1.289 0.000 0.000 0.000 3/23328 870.0 1.252 0.734 1.274 0.000 0.000 0.000 3/23328 880.0 1.238 0.726 1.260 0.000 0.000 0.000 3/23328 890.0 1.224 0.718 1.246 0.000 0.000 0.000 3/23328 900.0 1.211 0.710 1.232 0.000 0.000 0.000 3/23328 910.0 1.198 0.702 1.218 0.000 0.000 0.000 3/23328 920.0 1.185 0.694 1.205 0.000 0.000 0.000 3/23328 930.0 1.172 0.687 1.192 0.000 0.000 0.000 3/23328 940.0 1.160 0.680 1.179 0.000 0.000 0.000 3/23328 950.0 1.148 0.672 1.167 0.000 0.000 0.000 3/23328 960.0 1.136 0.665 1.155 0.000 0.000 0.000 3/23328 970.0 1.124 0.658 1.143 0.000 0.000 0.000 3/23328 980.0 1.113 0.652 1.131 0.000 0.000 0.000 3/23328 990.0 1.102 0.645 1.120 0.000 0.000 0.000 3/23328 1000.0 1.091 0.639 1.109 0.000 0.000 0.000 3/23328 Thermal conductivity related properties were written into "kappa-m669.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:32:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|