----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:52:18]------------------------- 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 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 72 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.402695081313921 3.696597728735678 2.447166976666664 b -6.402695081313908 3.696597728735678 2.447166976666664 c -0.000000000000000 -7.393195457471355 2.447166976666664 Atomic positions (fractional): *1 B 0.25000000000000 0.36315973013116 0.13684026986884 10.811 2 B 0.75000000000000 0.63684026986884 0.86315973013116 10.811 3 B 0.63684026986884 0.86315973013116 0.75000000000000 10.811 4 B 0.86315973013116 0.75000000000000 0.63684026986884 10.811 5 B 0.36315973013116 0.13684026986884 0.25000000000000 10.811 6 B 0.13684026986884 0.25000000000000 0.36315973013116 10.811 *7 O 0.35834505342315 0.25000000000000 0.14165494657685 15.999 8 O 0.14165494657685 0.35834505342315 0.25000000000000 15.999 9 O 0.75000000000000 0.85834505342315 0.64165494657685 15.999 10 O 0.25000000000000 0.14165494657685 0.35834505342315 15.999 11 O 0.64165494657685 0.75000000000000 0.85834505342315 15.999 12 O 0.85834505342315 0.64165494657685 0.75000000000000 15.999 *13 O 0.03355982025796 0.25000000000000 0.46644017974204 15.999 14 O 0.46644017974204 0.03355982025796 0.25000000000000 15.999 15 O 0.25000000000000 0.46644017974204 0.03355982025796 15.999 16 O 0.96644017974204 0.75000000000000 0.53355982025796 15.999 17 O 0.53355982025796 0.96644017974204 0.75000000000000 15.999 18 O 0.75000000000000 0.53355982025796 0.96644017974204 15.999 *19 K 0.75000000000000 0.31035105376898 0.18964894623102 39.098 20 K 0.31035105376898 0.18964894623102 0.75000000000000 39.098 21 K 0.18964894623102 0.75000000000000 0.31035105376898 39.098 22 K 0.25000000000000 0.68964894623102 0.81035105376898 39.098 23 K 0.68964894623102 0.81035105376898 0.25000000000000 39.098 24 K 0.81035105376898 0.25000000000000 0.68964894623102 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.805390162627830 0.000000000000000 0.000000000000000 b -6.402695081313915 11.089793186207045 0.000000000000000 c 0.000000000000000 0.000000000000000 7.341500930000000 Atomic positions (fractional): *1 B 0.00000000000000 0.11315973013116 0.25000000000000 10.811 > 1 2 B 0.33333333333333 0.55350693653551 0.41666666666667 10.811 > 2 3 B 0.55350693653551 0.33333333333333 0.08333333333333 10.811 > 3 4 B 0.11315973013116 0.11315973013116 0.75000000000000 10.811 > 4 5 B 0.77982639679783 0.33333333333333 0.58333333333333 10.811 > 5 6 B 0.22017360320217 0.55350693653551 0.91666666666667 10.811 > 6 7 B 0.66666666666667 0.44649306346449 0.58333333333333 10.811 > 1 8 B 0.00000000000000 0.88684026986884 0.75000000000000 10.811 > 2 9 B 0.22017360320217 0.66666666666667 0.41666666666667 10.811 > 3 10 B 0.77982639679783 0.44649306346449 0.08333333333333 10.811 > 4 11 B 0.44649306346449 0.66666666666667 0.91666666666667 10.811 > 5 12 B 0.88684026986884 0.88684026986884 0.25000000000000 10.811 > 6 13 B 0.33333333333333 0.77982639679783 0.91666666666667 10.811 > 1 14 B 0.66666666666667 0.22017360320217 0.08333333333333 10.811 > 2 15 B 0.88684026986884 0.00000000000000 0.75000000000000 10.811 > 3 16 B 0.44649306346449 0.77982639679783 0.41666666666667 10.811 > 4 17 B 0.11315973013116 0.00000000000000 0.25000000000000 10.811 > 5 18 B 0.55350693653551 0.22017360320217 0.58333333333333 10.811 > 6 *19 O 0.10834505342315 0.10834505342315 0.25000000000000 15.999 > 7 20 O 0.55832161324352 0.33333333333333 0.58333333333333 15.999 > 8 21 O 0.00000000000000 0.10834505342315 0.75000000000000 15.999 > 9 22 O 0.33333333333333 0.55832161324352 0.91666666666667 15.999 > 10 23 O 0.22498827991018 0.55832161324352 0.41666666666667 15.999 > 11 24 O 0.77501172008982 0.33333333333333 0.08333333333333 15.999 > 12 *25 O 0.11689315359129 0.45022648692462 0.91666666666667 15.999 > 13 26 O 0.88310684640871 0.33333333333333 0.58333333333333 15.999 > 14 27 O 0.00000000000000 0.21644017974204 0.25000000000000 15.999 > 15 28 O 0.21644017974204 0.21644017974204 0.75000000000000 15.999 > 16 29 O 0.45022648692462 0.33333333333333 0.08333333333333 15.999 > 17 30 O 0.33333333333333 0.45022648692462 0.41666666666667 15.999 > 18 31 O 0.77501172008982 0.44167838675648 0.58333333333333 15.999 > 7 32 O 0.22498827991018 0.66666666666667 0.91666666666667 15.999 > 8 33 O 0.66666666666667 0.44167838675648 0.08333333333333 15.999 > 9 34 O 0.00000000000000 0.89165494657685 0.25000000000000 15.999 > 10 35 O 0.89165494657685 0.89165494657685 0.75000000000000 15.999 > 11 36 O 0.44167838675648 0.66666666666667 0.41666666666667 15.999 > 12 37 O 0.78355982025796 0.78355982025796 0.25000000000000 15.999 > 13 38 O 0.54977351307538 0.66666666666667 0.91666666666667 15.999 > 14 39 O 0.66666666666667 0.54977351307538 0.58333333333333 15.999 > 15 40 O 0.88310684640871 0.54977351307538 0.08333333333333 15.999 > 16 41 O 0.11689315359129 0.66666666666667 0.41666666666667 15.999 > 17 42 O 0.00000000000000 0.78355982025796 0.75000000000000 15.999 > 18 43 O 0.44167838675648 0.77501172008982 0.91666666666667 15.999 > 7 44 O 0.89165494657685 0.00000000000000 0.25000000000000 15.999 > 8 45 O 0.33333333333333 0.77501172008982 0.41666666666667 15.999 > 9 46 O 0.66666666666667 0.22498827991018 0.58333333333333 15.999 > 10 47 O 0.55832161324352 0.22498827991018 0.08333333333333 15.999 > 11 48 O 0.10834505342315 0.00000000000000 0.75000000000000 15.999 > 12 49 O 0.45022648692462 0.11689315359129 0.58333333333333 15.999 > 13 50 O 0.21644017974204 0.00000000000000 0.25000000000000 15.999 > 14 51 O 0.33333333333333 0.88310684640871 0.91666666666667 15.999 > 15 52 O 0.54977351307538 0.88310684640871 0.41666666666667 15.999 > 16 53 O 0.78355982025796 0.00000000000000 0.75000000000000 15.999 > 17 54 O 0.66666666666667 0.11689315359129 0.08333333333333 15.999 > 18 *55 K 0.33333333333333 0.22701772043565 0.41666666666667 39.098 > 19 56 K 0.22701772043565 0.33333333333333 0.08333333333333 39.098 > 20 57 K 0.43964894623102 0.43964894623102 0.75000000000000 39.098 > 21 58 K 0.00000000000000 0.43964894623102 0.25000000000000 39.098 > 22 59 K 0.10631561289768 0.33333333333333 0.58333333333333 39.098 > 23 60 K 0.89368438710232 0.22701772043565 0.91666666666667 39.098 > 24 61 K 0.00000000000000 0.56035105376898 0.75000000000000 39.098 > 19 62 K 0.89368438710232 0.66666666666667 0.41666666666667 39.098 > 20 63 K 0.10631561289768 0.77298227956435 0.08333333333333 39.098 > 21 64 K 0.66666666666667 0.77298227956435 0.58333333333333 39.098 > 22 65 K 0.77298227956435 0.66666666666667 0.91666666666667 39.098 > 23 66 K 0.56035105376898 0.56035105376898 0.25000000000000 39.098 > 24 67 K 0.66666666666667 0.89368438710232 0.08333333333333 39.098 > 19 68 K 0.56035105376898 0.00000000000000 0.75000000000000 39.098 > 20 69 K 0.77298227956435 0.10631561289768 0.41666666666667 39.098 > 21 70 K 0.33333333333333 0.10631561289768 0.91666666666667 39.098 > 22 71 K 0.43964894623102 0.00000000000000 0.25000000000000 39.098 > 23 72 K 0.22701772043565 0.89368438710232 0.58333333333333 39.098 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.805390162627830 0.000000000000000 0.000000000000000 b -6.402695081313915 11.089793186207045 0.000000000000000 c 0.000000000000000 0.000000000000000 14.683001859999999 Atomic positions (fractional): *1 B 0.00000000000000 0.11315973013116 0.12500000000000 10.811 > 1 2 B 0.00000000000000 0.11315973013116 0.62500000000000 10.811 > 1 3 B 0.33333333333333 0.55350693653551 0.20833333333333 10.811 > 2 4 B 0.33333333333333 0.55350693653551 0.70833333333333 10.811 > 2 5 B 0.55350693653551 0.33333333333333 0.04166666666667 10.811 > 3 6 B 0.55350693653551 0.33333333333333 0.54166666666667 10.811 > 3 7 B 0.11315973013116 0.11315973013116 0.37500000000000 10.811 > 4 8 B 0.11315973013116 0.11315973013116 0.87500000000000 10.811 > 4 9 B 0.77982639679783 0.33333333333333 0.29166666666667 10.811 > 5 10 B 0.77982639679783 0.33333333333333 0.79166666666667 10.811 > 5 11 B 0.22017360320217 0.55350693653551 0.45833333333333 10.811 > 6 12 B 0.22017360320217 0.55350693653551 0.95833333333333 10.811 > 6 13 B 0.66666666666667 0.44649306346449 0.29166666666667 10.811 > 1 14 B 0.66666666666667 0.44649306346449 0.79166666666667 10.811 > 1 15 B 0.00000000000000 0.88684026986884 0.37500000000000 10.811 > 2 16 B 0.00000000000000 0.88684026986884 0.87500000000000 10.811 > 2 17 B 0.22017360320217 0.66666666666667 0.20833333333333 10.811 > 3 18 B 0.22017360320217 0.66666666666667 0.70833333333333 10.811 > 3 19 B 0.77982639679783 0.44649306346449 0.04166666666667 10.811 > 4 20 B 0.77982639679783 0.44649306346449 0.54166666666667 10.811 > 4 21 B 0.44649306346449 0.66666666666667 0.45833333333333 10.811 > 5 22 B 0.44649306346449 0.66666666666667 0.95833333333333 10.811 > 5 23 B 0.88684026986884 0.88684026986884 0.12500000000000 10.811 > 6 24 B 0.88684026986884 0.88684026986884 0.62500000000000 10.811 > 6 25 B 0.33333333333333 0.77982639679783 0.45833333333333 10.811 > 1 26 B 0.33333333333333 0.77982639679783 0.95833333333333 10.811 > 1 27 B 0.66666666666667 0.22017360320217 0.04166666666667 10.811 > 2 28 B 0.66666666666667 0.22017360320217 0.54166666666667 10.811 > 2 29 B 0.88684026986884 0.00000000000000 0.37500000000000 10.811 > 3 30 B 0.88684026986884 0.00000000000000 0.87500000000000 10.811 > 3 31 B 0.44649306346449 0.77982639679783 0.20833333333333 10.811 > 4 32 B 0.44649306346449 0.77982639679783 0.70833333333333 10.811 > 4 33 B 0.11315973013116 0.00000000000000 0.12500000000000 10.811 > 5 34 B 0.11315973013116 0.00000000000000 0.62500000000000 10.811 > 5 35 B 0.55350693653551 0.22017360320217 0.29166666666667 10.811 > 6 36 B 0.55350693653551 0.22017360320217 0.79166666666667 10.811 > 6 *37 O 0.10834505342315 0.10834505342315 0.12500000000000 15.999 > 7 38 O 0.10834505342315 0.10834505342315 0.62500000000000 15.999 > 7 39 O 0.55832161324352 0.33333333333333 0.29166666666667 15.999 > 8 40 O 0.55832161324352 0.33333333333333 0.79166666666667 15.999 > 8 41 O 0.00000000000000 0.10834505342315 0.37500000000000 15.999 > 9 42 O 0.00000000000000 0.10834505342315 0.87500000000000 15.999 > 9 43 O 0.33333333333333 0.55832161324352 0.45833333333333 15.999 > 10 44 O 0.33333333333333 0.55832161324352 0.95833333333333 15.999 > 10 45 O 0.22498827991018 0.55832161324352 0.20833333333333 15.999 > 11 46 O 0.22498827991018 0.55832161324352 0.70833333333333 15.999 > 11 47 O 0.77501172008982 0.33333333333333 0.04166666666667 15.999 > 12 48 O 0.77501172008982 0.33333333333333 0.54166666666667 15.999 > 12 *49 O 0.11689315359129 0.45022648692462 0.45833333333333 15.999 > 13 50 O 0.11689315359129 0.45022648692462 0.95833333333333 15.999 > 13 51 O 0.88310684640871 0.33333333333333 0.29166666666667 15.999 > 14 52 O 0.88310684640871 0.33333333333333 0.79166666666667 15.999 > 14 53 O 0.00000000000000 0.21644017974204 0.12500000000000 15.999 > 15 54 O 0.00000000000000 0.21644017974204 0.62500000000000 15.999 > 15 55 O 0.21644017974204 0.21644017974204 0.37500000000000 15.999 > 16 56 O 0.21644017974204 0.21644017974204 0.87500000000000 15.999 > 16 57 O 0.45022648692462 0.33333333333333 0.04166666666667 15.999 > 17 58 O 0.45022648692462 0.33333333333333 0.54166666666667 15.999 > 17 59 O 0.33333333333333 0.45022648692462 0.20833333333333 15.999 > 18 60 O 0.33333333333333 0.45022648692462 0.70833333333333 15.999 > 18 61 O 0.77501172008982 0.44167838675648 0.29166666666667 15.999 > 7 62 O 0.77501172008982 0.44167838675648 0.79166666666667 15.999 > 7 63 O 0.22498827991018 0.66666666666667 0.45833333333333 15.999 > 8 64 O 0.22498827991018 0.66666666666667 0.95833333333333 15.999 > 8 65 O 0.66666666666667 0.44167838675648 0.04166666666667 15.999 > 9 66 O 0.66666666666667 0.44167838675648 0.54166666666667 15.999 > 9 67 O 0.00000000000000 0.89165494657685 0.12500000000000 15.999 > 10 68 O 0.00000000000000 0.89165494657685 0.62500000000000 15.999 > 10 69 O 0.89165494657685 0.89165494657685 0.37500000000000 15.999 > 11 70 O 0.89165494657685 0.89165494657685 0.87500000000000 15.999 > 11 71 O 0.44167838675648 0.66666666666667 0.20833333333333 15.999 > 12 72 O 0.44167838675648 0.66666666666667 0.70833333333333 15.999 > 12 73 O 0.78355982025796 0.78355982025796 0.12500000000000 15.999 > 13 74 O 0.78355982025796 0.78355982025796 0.62500000000000 15.999 > 13 75 O 0.54977351307538 0.66666666666667 0.45833333333333 15.999 > 14 76 O 0.54977351307538 0.66666666666667 0.95833333333333 15.999 > 14 77 O 0.66666666666667 0.54977351307538 0.29166666666667 15.999 > 15 78 O 0.66666666666667 0.54977351307538 0.79166666666667 15.999 > 15 79 O 0.88310684640871 0.54977351307538 0.04166666666667 15.999 > 16 80 O 0.88310684640871 0.54977351307538 0.54166666666667 15.999 > 16 81 O 0.11689315359129 0.66666666666667 0.20833333333333 15.999 > 17 82 O 0.11689315359129 0.66666666666667 0.70833333333333 15.999 > 17 83 O 0.00000000000000 0.78355982025796 0.37500000000000 15.999 > 18 84 O 0.00000000000000 0.78355982025796 0.87500000000000 15.999 > 18 85 O 0.44167838675648 0.77501172008982 0.45833333333333 15.999 > 7 86 O 0.44167838675648 0.77501172008982 0.95833333333333 15.999 > 7 87 O 0.89165494657685 0.00000000000000 0.12500000000000 15.999 > 8 88 O 0.89165494657685 0.00000000000000 0.62500000000000 15.999 > 8 89 O 0.33333333333333 0.77501172008982 0.20833333333333 15.999 > 9 90 O 0.33333333333333 0.77501172008982 0.70833333333333 15.999 > 9 91 O 0.66666666666667 0.22498827991018 0.29166666666667 15.999 > 10 92 O 0.66666666666667 0.22498827991018 0.79166666666667 15.999 > 10 93 O 0.55832161324352 0.22498827991018 0.04166666666667 15.999 > 11 94 O 0.55832161324352 0.22498827991018 0.54166666666667 15.999 > 11 95 O 0.10834505342315 0.00000000000000 0.37500000000000 15.999 > 12 96 O 0.10834505342315 0.00000000000000 0.87500000000000 15.999 > 12 97 O 0.45022648692462 0.11689315359129 0.29166666666667 15.999 > 13 98 O 0.45022648692462 0.11689315359129 0.79166666666667 15.999 > 13 99 O 0.21644017974204 0.00000000000000 0.12500000000000 15.999 > 14 100 O 0.21644017974204 0.00000000000000 0.62500000000000 15.999 > 14 101 O 0.33333333333333 0.88310684640871 0.45833333333333 15.999 > 15 102 O 0.33333333333333 0.88310684640871 0.95833333333333 15.999 > 15 103 O 0.54977351307538 0.88310684640871 0.20833333333333 15.999 > 16 104 O 0.54977351307538 0.88310684640871 0.70833333333333 15.999 > 16 105 O 0.78355982025796 0.00000000000000 0.37500000000000 15.999 > 17 106 O 0.78355982025796 0.00000000000000 0.87500000000000 15.999 > 17 107 O 0.66666666666667 0.11689315359129 0.04166666666667 15.999 > 18 108 O 0.66666666666667 0.11689315359129 0.54166666666667 15.999 > 18 *109 K 0.33333333333333 0.22701772043565 0.20833333333333 39.098 > 19 110 K 0.33333333333333 0.22701772043565 0.70833333333333 39.098 > 19 111 K 0.22701772043565 0.33333333333333 0.04166666666667 39.098 > 20 112 K 0.22701772043565 0.33333333333333 0.54166666666667 39.098 > 20 113 K 0.43964894623102 0.43964894623102 0.37500000000000 39.098 > 21 114 K 0.43964894623102 0.43964894623102 0.87500000000000 39.098 > 21 115 K 0.00000000000000 0.43964894623102 0.12500000000000 39.098 > 22 116 K 0.00000000000000 0.43964894623102 0.62500000000000 39.098 > 22 117 K 0.10631561289768 0.33333333333333 0.29166666666667 39.098 > 23 118 K 0.10631561289768 0.33333333333333 0.79166666666667 39.098 > 23 119 K 0.89368438710232 0.22701772043565 0.45833333333333 39.098 > 24 120 K 0.89368438710232 0.22701772043565 0.95833333333333 39.098 > 24 121 K 0.00000000000000 0.56035105376898 0.37500000000000 39.098 > 19 122 K 0.00000000000000 0.56035105376898 0.87500000000000 39.098 > 19 123 K 0.89368438710232 0.66666666666667 0.20833333333333 39.098 > 20 124 K 0.89368438710232 0.66666666666667 0.70833333333333 39.098 > 20 125 K 0.10631561289768 0.77298227956435 0.04166666666667 39.098 > 21 126 K 0.10631561289768 0.77298227956435 0.54166666666667 39.098 > 21 127 K 0.66666666666667 0.77298227956435 0.29166666666667 39.098 > 22 128 K 0.66666666666667 0.77298227956435 0.79166666666667 39.098 > 22 129 K 0.77298227956435 0.66666666666667 0.45833333333333 39.098 > 23 130 K 0.77298227956435 0.66666666666667 0.95833333333333 39.098 > 23 131 K 0.56035105376898 0.56035105376898 0.12500000000000 39.098 > 24 132 K 0.56035105376898 0.56035105376898 0.62500000000000 39.098 > 24 133 K 0.66666666666667 0.89368438710232 0.04166666666667 39.098 > 19 134 K 0.66666666666667 0.89368438710232 0.54166666666667 39.098 > 19 135 K 0.56035105376898 0.00000000000000 0.37500000000000 39.098 > 20 136 K 0.56035105376898 0.00000000000000 0.87500000000000 39.098 > 20 137 K 0.77298227956435 0.10631561289768 0.20833333333333 39.098 > 21 138 K 0.77298227956435 0.10631561289768 0.70833333333333 39.098 > 21 139 K 0.33333333333333 0.10631561289768 0.45833333333333 39.098 > 22 140 K 0.33333333333333 0.10631561289768 0.95833333333333 39.098 > 22 141 K 0.43964894623102 0.00000000000000 0.12500000000000 39.098 > 23 142 K 0.43964894623102 0.00000000000000 0.62500000000000 39.098 > 23 143 K 0.22701772043565 0.89368438710232 0.29166666666667 39.098 > 24 144 K 0.22701772043565 0.89368438710232 0.79166666666667 39.098 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5373464 -0.0000000 0.0000000 0.0000000 2.5373464 0.0000000 0.0000000 0.0000000 2.1701809 -------------------------- Born effective charges -------------------------- 1 B 2.3210084 -0.3351975 -0.0104248 -0.3351975 2.7080612 -0.0060188 -0.0046408 -0.0026794 0.5421103 2 B 2.3210084 -0.3351975 -0.0104248 -0.3351975 2.7080612 -0.0060188 -0.0046408 -0.0026794 0.5421103 3 B 2.9015875 -0.0000000 0.0000000 0.0000000 2.1274820 0.0120375 0.0000000 0.0053588 0.5421103 4 B 2.3210084 0.3351975 0.0104248 0.3351975 2.7080612 -0.0060188 0.0046408 -0.0026794 0.5421103 5 B 2.9015875 -0.0000000 0.0000000 0.0000000 2.1274820 0.0120375 0.0000000 0.0053588 0.5421103 6 B 2.3210084 0.3351975 0.0104248 0.3351975 2.7080612 -0.0060188 0.0046408 -0.0026794 0.5421103 7 O -2.2416153 0.5302464 -0.0309434 0.5302464 -1.6293395 0.0178652 -0.0285708 0.0164954 -0.5841080 8 O -1.3232016 -0.0000000 -0.0000000 0.0000000 -2.5477532 -0.0357303 0.0000000 -0.0329907 -0.5841080 9 O -2.2416153 -0.5302464 0.0309434 -0.5302464 -1.6293395 0.0178652 0.0285708 0.0164954 -0.5841080 10 O -2.2416153 -0.5302464 0.0309434 -0.5302464 -1.6293395 0.0178652 0.0285708 0.0164954 -0.5841080 11 O -2.2416153 0.5302464 -0.0309434 0.5302464 -1.6293395 0.0178652 -0.0285708 0.0164954 -0.5841080 12 O -1.3232016 -0.0000000 -0.0000000 0.0000000 -2.5477532 -0.0357303 0.0000000 -0.0329907 -0.5841080 13 O -1.5242017 -0.4607154 -0.0339242 -0.4607154 -2.0561900 0.0195862 -0.0149846 0.0086513 -1.1147656 14 O -2.3221842 0.0000000 -0.0000000 0.0000000 -1.2582075 -0.0391723 0.0000000 -0.0173027 -1.1147656 15 O -1.5242017 0.4607154 0.0339242 0.4607154 -2.0561900 0.0195862 0.0149846 0.0086513 -1.1147656 16 O -1.5242017 -0.4607154 -0.0339242 -0.4607154 -2.0561900 0.0195862 -0.0149846 0.0086513 -1.1147656 17 O -2.3221842 0.0000000 -0.0000000 0.0000000 -1.2582075 -0.0391723 0.0000000 -0.0173027 -1.1147656 18 O -1.5242017 0.4607154 0.0339242 0.4607154 -2.0561900 0.0195862 0.0149846 0.0086513 -1.1147656 19 K 1.2404611 0.0507883 -0.0027690 0.0507883 1.1818158 -0.0015987 0.0251731 0.0145337 1.1567632 20 K 1.1524931 0.0000000 0.0000000 0.0000000 1.2697838 0.0031974 0.0000000 -0.0290673 1.1567632 21 K 1.2404611 -0.0507883 0.0027690 -0.0507883 1.1818158 -0.0015987 -0.0251731 0.0145337 1.1567632 22 K 1.2404611 0.0507883 -0.0027690 0.0507883 1.1818158 -0.0015987 0.0251731 0.0145337 1.1567632 23 K 1.1524931 0.0000000 0.0000000 0.0000000 1.2697838 0.0031974 0.0000000 -0.0290673 1.1567632 24 K 1.2404611 -0.0507883 0.0027690 -0.0507883 1.1818158 -0.0015987 -0.0251731 0.0145337 1.1567632 ---------------------------------------------------------------------------- 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: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1382 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 628 / 628 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 242 eigenvectors found. (2) Block: 500 / 576 (2) 242 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1382, 1362), data: False |-- (178, 174), data: True |-- (576, 568), data: False |-- (576, 568), data: False |-- (576, 12), data: (576, 20) @ (20, 12) |-- (76, 72), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (628, 620), data: False |-- (628, 4), data: (628, 12) @ (12, 4) |-- (128, 124), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.028 Solver_block: 100 / 240 - Time: 2.419 Solver_block: 200 / 240 - Time: 2.414 Solver_block: 240 / 240 - Time: 1.046 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.033 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1382 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 628 / 628 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 242 eigenvectors found. (2) Block: 500 / 576 (2) 242 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1382, 1362), data: False |-- (178, 174), data: True |-- (576, 568), data: False |-- (576, 568), data: False |-- (576, 12), data: (576, 20) @ (20, 12) |-- (76, 72), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (628, 620), data: False |-- (628, 4), data: (628, 12) @ (12, 4) |-- (128, 124), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:52:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:52:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.402695081313921 3.696597728735678 2.447166976666664 b -6.402695081313908 3.696597728735678 2.447166976666664 c -0.000000000000000 -7.393195457471355 2.447166976666664 Atomic positions (fractional): 1 B 0.25000000000000 0.36315973013116 0.13684026986884 10.811 2 B 0.75000000000000 0.63684026986884 0.86315973013116 10.811 3 B 0.63684026986884 0.86315973013116 0.75000000000000 10.811 4 B 0.86315973013116 0.75000000000000 0.63684026986884 10.811 5 B 0.36315973013116 0.13684026986884 0.25000000000000 10.811 6 B 0.13684026986884 0.25000000000000 0.36315973013116 10.811 7 O 0.35834505342315 0.25000000000000 0.14165494657685 15.999 8 O 0.14165494657685 0.35834505342315 0.25000000000000 15.999 9 O 0.75000000000000 0.85834505342315 0.64165494657685 15.999 10 O 0.25000000000000 0.14165494657685 0.35834505342315 15.999 11 O 0.64165494657685 0.75000000000000 0.85834505342315 15.999 12 O 0.85834505342315 0.64165494657685 0.75000000000000 15.999 13 O 0.03355982025796 0.25000000000000 0.46644017974204 15.999 14 O 0.46644017974204 0.03355982025796 0.25000000000000 15.999 15 O 0.25000000000000 0.46644017974204 0.03355982025796 15.999 16 O 0.96644017974204 0.75000000000000 0.53355982025796 15.999 17 O 0.53355982025796 0.96644017974204 0.75000000000000 15.999 18 O 0.75000000000000 0.53355982025796 0.96644017974204 15.999 19 K 0.75000000000000 0.31035105376898 0.18964894623102 39.098 20 K 0.31035105376898 0.18964894623102 0.75000000000000 39.098 21 K 0.18964894623102 0.75000000000000 0.31035105376898 39.098 22 K 0.25000000000000 0.68964894623102 0.81035105376898 39.098 23 K 0.68964894623102 0.81035105376898 0.25000000000000 39.098 24 K 0.81035105376898 0.25000000000000 0.68964894623102 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.805390162627830 0.000000000000000 0.000000000000000 b -6.402695081313915 11.089793186207045 0.000000000000000 c 0.000000000000000 0.000000000000000 14.683001859999999 Atomic positions (fractional): 1 B 0.00000000000000 0.11315973013116 0.12500000000000 10.811 > 1 2 B 0.00000000000000 0.11315973013116 0.62500000000000 10.811 > 1 3 B 0.33333333333333 0.55350693653551 0.20833333333333 10.811 > 3 4 B 0.33333333333333 0.55350693653551 0.70833333333333 10.811 > 3 5 B 0.55350693653551 0.33333333333333 0.04166666666667 10.811 > 5 6 B 0.55350693653551 0.33333333333333 0.54166666666667 10.811 > 5 7 B 0.11315973013116 0.11315973013116 0.37500000000000 10.811 > 7 8 B 0.11315973013116 0.11315973013116 0.87500000000000 10.811 > 7 9 B 0.77982639679783 0.33333333333333 0.29166666666667 10.811 > 9 10 B 0.77982639679783 0.33333333333333 0.79166666666667 10.811 > 9 11 B 0.22017360320217 0.55350693653551 0.45833333333333 10.811 > 11 12 B 0.22017360320217 0.55350693653551 0.95833333333333 10.811 > 11 13 B 0.66666666666667 0.44649306346449 0.29166666666667 10.811 > 1 14 B 0.66666666666667 0.44649306346449 0.79166666666667 10.811 > 1 15 B 0.00000000000000 0.88684026986884 0.37500000000000 10.811 > 3 16 B 0.00000000000000 0.88684026986884 0.87500000000000 10.811 > 3 17 B 0.22017360320217 0.66666666666667 0.20833333333333 10.811 > 5 18 B 0.22017360320217 0.66666666666667 0.70833333333333 10.811 > 5 19 B 0.77982639679783 0.44649306346449 0.04166666666667 10.811 > 7 20 B 0.77982639679783 0.44649306346449 0.54166666666667 10.811 > 7 21 B 0.44649306346449 0.66666666666667 0.45833333333333 10.811 > 9 22 B 0.44649306346449 0.66666666666667 0.95833333333333 10.811 > 9 23 B 0.88684026986884 0.88684026986884 0.12500000000000 10.811 > 11 24 B 0.88684026986884 0.88684026986884 0.62500000000000 10.811 > 11 25 B 0.33333333333333 0.77982639679783 0.45833333333333 10.811 > 1 26 B 0.33333333333333 0.77982639679783 0.95833333333333 10.811 > 1 27 B 0.66666666666667 0.22017360320217 0.04166666666667 10.811 > 3 28 B 0.66666666666667 0.22017360320217 0.54166666666667 10.811 > 3 29 B 0.88684026986884 0.00000000000000 0.37500000000000 10.811 > 5 30 B 0.88684026986884 0.00000000000000 0.87500000000000 10.811 > 5 31 B 0.44649306346449 0.77982639679783 0.20833333333333 10.811 > 7 32 B 0.44649306346449 0.77982639679783 0.70833333333333 10.811 > 7 33 B 0.11315973013116 0.00000000000000 0.12500000000000 10.811 > 9 34 B 0.11315973013116 0.00000000000000 0.62500000000000 10.811 > 9 35 B 0.55350693653551 0.22017360320217 0.29166666666667 10.811 > 11 36 B 0.55350693653551 0.22017360320217 0.79166666666667 10.811 > 11 37 O 0.10834505342315 0.10834505342315 0.12500000000000 15.999 > 37 38 O 0.10834505342315 0.10834505342315 0.62500000000000 15.999 > 37 39 O 0.55832161324352 0.33333333333333 0.29166666666667 15.999 > 39 40 O 0.55832161324352 0.33333333333333 0.79166666666667 15.999 > 39 41 O 0.00000000000000 0.10834505342315 0.37500000000000 15.999 > 41 42 O 0.00000000000000 0.10834505342315 0.87500000000000 15.999 > 41 43 O 0.33333333333333 0.55832161324352 0.45833333333333 15.999 > 43 44 O 0.33333333333333 0.55832161324352 0.95833333333333 15.999 > 43 45 O 0.22498827991018 0.55832161324352 0.20833333333333 15.999 > 45 46 O 0.22498827991018 0.55832161324352 0.70833333333333 15.999 > 45 47 O 0.77501172008982 0.33333333333333 0.04166666666667 15.999 > 47 48 O 0.77501172008982 0.33333333333333 0.54166666666667 15.999 > 47 49 O 0.11689315359129 0.45022648692462 0.45833333333333 15.999 > 49 50 O 0.11689315359129 0.45022648692462 0.95833333333333 15.999 > 49 51 O 0.88310684640871 0.33333333333333 0.29166666666667 15.999 > 51 52 O 0.88310684640871 0.33333333333333 0.79166666666667 15.999 > 51 53 O 0.00000000000000 0.21644017974204 0.12500000000000 15.999 > 53 54 O 0.00000000000000 0.21644017974204 0.62500000000000 15.999 > 53 55 O 0.21644017974204 0.21644017974204 0.37500000000000 15.999 > 55 56 O 0.21644017974204 0.21644017974204 0.87500000000000 15.999 > 55 57 O 0.45022648692462 0.33333333333333 0.04166666666667 15.999 > 57 58 O 0.45022648692462 0.33333333333333 0.54166666666667 15.999 > 57 59 O 0.33333333333333 0.45022648692462 0.20833333333333 15.999 > 59 60 O 0.33333333333333 0.45022648692462 0.70833333333333 15.999 > 59 61 O 0.77501172008982 0.44167838675648 0.29166666666667 15.999 > 37 62 O 0.77501172008982 0.44167838675648 0.79166666666667 15.999 > 37 63 O 0.22498827991018 0.66666666666667 0.45833333333333 15.999 > 39 64 O 0.22498827991018 0.66666666666667 0.95833333333333 15.999 > 39 65 O 0.66666666666667 0.44167838675648 0.04166666666667 15.999 > 41 66 O 0.66666666666667 0.44167838675648 0.54166666666667 15.999 > 41 67 O 0.00000000000000 0.89165494657685 0.12500000000000 15.999 > 43 68 O 0.00000000000000 0.89165494657685 0.62500000000000 15.999 > 43 69 O 0.89165494657685 0.89165494657685 0.37500000000000 15.999 > 45 70 O 0.89165494657685 0.89165494657685 0.87500000000000 15.999 > 45 71 O 0.44167838675648 0.66666666666667 0.20833333333333 15.999 > 47 72 O 0.44167838675648 0.66666666666667 0.70833333333333 15.999 > 47 73 O 0.78355982025796 0.78355982025796 0.12500000000000 15.999 > 49 74 O 0.78355982025796 0.78355982025796 0.62500000000000 15.999 > 49 75 O 0.54977351307538 0.66666666666667 0.45833333333333 15.999 > 51 76 O 0.54977351307538 0.66666666666667 0.95833333333333 15.999 > 51 77 O 0.66666666666667 0.54977351307538 0.29166666666667 15.999 > 53 78 O 0.66666666666667 0.54977351307538 0.79166666666667 15.999 > 53 79 O 0.88310684640871 0.54977351307538 0.04166666666667 15.999 > 55 80 O 0.88310684640871 0.54977351307538 0.54166666666667 15.999 > 55 81 O 0.11689315359129 0.66666666666667 0.20833333333333 15.999 > 57 82 O 0.11689315359129 0.66666666666667 0.70833333333333 15.999 > 57 83 O 0.00000000000000 0.78355982025796 0.37500000000000 15.999 > 59 84 O 0.00000000000000 0.78355982025796 0.87500000000000 15.999 > 59 85 O 0.44167838675648 0.77501172008982 0.45833333333333 15.999 > 37 86 O 0.44167838675648 0.77501172008982 0.95833333333333 15.999 > 37 87 O 0.89165494657685 0.00000000000000 0.12500000000000 15.999 > 39 88 O 0.89165494657685 0.00000000000000 0.62500000000000 15.999 > 39 89 O 0.33333333333333 0.77501172008982 0.20833333333333 15.999 > 41 90 O 0.33333333333333 0.77501172008982 0.70833333333333 15.999 > 41 91 O 0.66666666666667 0.22498827991018 0.29166666666667 15.999 > 43 92 O 0.66666666666667 0.22498827991018 0.79166666666667 15.999 > 43 93 O 0.55832161324352 0.22498827991018 0.04166666666667 15.999 > 45 94 O 0.55832161324352 0.22498827991018 0.54166666666667 15.999 > 45 95 O 0.10834505342315 0.00000000000000 0.37500000000000 15.999 > 47 96 O 0.10834505342315 0.00000000000000 0.87500000000000 15.999 > 47 97 O 0.45022648692462 0.11689315359129 0.29166666666667 15.999 > 49 98 O 0.45022648692462 0.11689315359129 0.79166666666667 15.999 > 49 99 O 0.21644017974204 0.00000000000000 0.12500000000000 15.999 > 51 100 O 0.21644017974204 0.00000000000000 0.62500000000000 15.999 > 51 101 O 0.33333333333333 0.88310684640871 0.45833333333333 15.999 > 53 102 O 0.33333333333333 0.88310684640871 0.95833333333333 15.999 > 53 103 O 0.54977351307538 0.88310684640871 0.20833333333333 15.999 > 55 104 O 0.54977351307538 0.88310684640871 0.70833333333333 15.999 > 55 105 O 0.78355982025796 0.00000000000000 0.37500000000000 15.999 > 57 106 O 0.78355982025796 0.00000000000000 0.87500000000000 15.999 > 57 107 O 0.66666666666667 0.11689315359129 0.04166666666667 15.999 > 59 108 O 0.66666666666667 0.11689315359129 0.54166666666667 15.999 > 59 109 K 0.33333333333333 0.22701772043565 0.20833333333333 39.098 > 109 110 K 0.33333333333333 0.22701772043565 0.70833333333333 39.098 > 109 111 K 0.22701772043565 0.33333333333333 0.04166666666667 39.098 > 111 112 K 0.22701772043565 0.33333333333333 0.54166666666667 39.098 > 111 113 K 0.43964894623102 0.43964894623102 0.37500000000000 39.098 > 113 114 K 0.43964894623102 0.43964894623102 0.87500000000000 39.098 > 113 115 K 0.00000000000000 0.43964894623102 0.12500000000000 39.098 > 115 116 K 0.00000000000000 0.43964894623102 0.62500000000000 39.098 > 115 117 K 0.10631561289768 0.33333333333333 0.29166666666667 39.098 > 117 118 K 0.10631561289768 0.33333333333333 0.79166666666667 39.098 > 117 119 K 0.89368438710232 0.22701772043565 0.45833333333333 39.098 > 119 120 K 0.89368438710232 0.22701772043565 0.95833333333333 39.098 > 119 121 K 0.00000000000000 0.56035105376898 0.37500000000000 39.098 > 109 122 K 0.00000000000000 0.56035105376898 0.87500000000000 39.098 > 109 123 K 0.89368438710232 0.66666666666667 0.20833333333333 39.098 > 111 124 K 0.89368438710232 0.66666666666667 0.70833333333333 39.098 > 111 125 K 0.10631561289768 0.77298227956435 0.04166666666667 39.098 > 113 126 K 0.10631561289768 0.77298227956435 0.54166666666667 39.098 > 113 127 K 0.66666666666667 0.77298227956435 0.29166666666667 39.098 > 115 128 K 0.66666666666667 0.77298227956435 0.79166666666667 39.098 > 115 129 K 0.77298227956435 0.66666666666667 0.45833333333333 39.098 > 117 130 K 0.77298227956435 0.66666666666667 0.95833333333333 39.098 > 117 131 K 0.56035105376898 0.56035105376898 0.12500000000000 39.098 > 119 132 K 0.56035105376898 0.56035105376898 0.62500000000000 39.098 > 119 133 K 0.66666666666667 0.89368438710232 0.04166666666667 39.098 > 109 134 K 0.66666666666667 0.89368438710232 0.54166666666667 39.098 > 109 135 K 0.56035105376898 0.00000000000000 0.37500000000000 39.098 > 111 136 K 0.56035105376898 0.00000000000000 0.87500000000000 39.098 > 111 137 K 0.77298227956435 0.10631561289768 0.20833333333333 39.098 > 113 138 K 0.77298227956435 0.10631561289768 0.70833333333333 39.098 > 113 139 K 0.33333333333333 0.10631561289768 0.45833333333333 39.098 > 115 140 K 0.33333333333333 0.10631561289768 0.95833333333333 39.098 > 115 141 K 0.43964894623102 0.00000000000000 0.12500000000000 39.098 > 117 142 K 0.43964894623102 0.00000000000000 0.62500000000000 39.098 > 117 143 K 0.22701772043565 0.89368438710232 0.29166666666667 39.098 > 119 144 K 0.22701772043565 0.89368438710232 0.79166666666667 39.098 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5373464 -0.0000000 0.0000000 0.0000000 2.5373464 0.0000000 0.0000000 0.0000000 2.1701809 -------------------------- Born effective charges -------------------------- 1 B 2.3210084 -0.3351975 -0.0104248 -0.3351975 2.7080612 -0.0060188 -0.0046408 -0.0026794 0.5421103 2 B 2.3210084 -0.3351975 -0.0104248 -0.3351975 2.7080612 -0.0060188 -0.0046408 -0.0026794 0.5421103 3 B 2.9015875 -0.0000000 0.0000000 0.0000000 2.1274820 0.0120375 0.0000000 0.0053588 0.5421103 4 B 2.3210084 0.3351975 0.0104248 0.3351975 2.7080612 -0.0060188 0.0046408 -0.0026794 0.5421103 5 B 2.9015875 -0.0000000 0.0000000 0.0000000 2.1274820 0.0120375 0.0000000 0.0053588 0.5421103 6 B 2.3210084 0.3351975 0.0104248 0.3351975 2.7080612 -0.0060188 0.0046408 -0.0026794 0.5421103 7 O -2.2416153 0.5302464 -0.0309434 0.5302464 -1.6293395 0.0178652 -0.0285708 0.0164954 -0.5841080 8 O -1.3232016 -0.0000000 -0.0000000 0.0000000 -2.5477532 -0.0357303 0.0000000 -0.0329907 -0.5841080 9 O -2.2416153 -0.5302464 0.0309434 -0.5302464 -1.6293395 0.0178652 0.0285708 0.0164954 -0.5841080 10 O -2.2416153 -0.5302464 0.0309434 -0.5302464 -1.6293395 0.0178652 0.0285708 0.0164954 -0.5841080 11 O -2.2416153 0.5302464 -0.0309434 0.5302464 -1.6293395 0.0178652 -0.0285708 0.0164954 -0.5841080 12 O -1.3232016 -0.0000000 -0.0000000 0.0000000 -2.5477532 -0.0357303 0.0000000 -0.0329907 -0.5841080 13 O -1.5242017 -0.4607154 -0.0339242 -0.4607154 -2.0561900 0.0195862 -0.0149846 0.0086513 -1.1147656 14 O -2.3221842 0.0000000 -0.0000000 0.0000000 -1.2582075 -0.0391723 0.0000000 -0.0173027 -1.1147656 15 O -1.5242017 0.4607154 0.0339242 0.4607154 -2.0561900 0.0195862 0.0149846 0.0086513 -1.1147656 16 O -1.5242017 -0.4607154 -0.0339242 -0.4607154 -2.0561900 0.0195862 -0.0149846 0.0086513 -1.1147656 17 O -2.3221842 0.0000000 -0.0000000 0.0000000 -1.2582075 -0.0391723 0.0000000 -0.0173027 -1.1147656 18 O -1.5242017 0.4607154 0.0339242 0.4607154 -2.0561900 0.0195862 0.0149846 0.0086513 -1.1147656 19 K 1.2404611 0.0507883 -0.0027690 0.0507883 1.1818158 -0.0015987 0.0251731 0.0145337 1.1567632 20 K 1.1524931 0.0000000 0.0000000 0.0000000 1.2697838 0.0031974 0.0000000 -0.0290673 1.1567632 21 K 1.2404611 -0.0507883 0.0027690 -0.0507883 1.1818158 -0.0015987 -0.0251731 0.0145337 1.1567632 22 K 1.2404611 0.0507883 -0.0027690 0.0507883 1.1818158 -0.0015987 0.0251731 0.0145337 1.1567632 23 K 1.1524931 0.0000000 0.0000000 0.0000000 1.2697838 0.0031974 0.0000000 -0.0290673 1.1567632 24 K 1.2404611 -0.0507883 0.0027690 -0.0507883 1.1818158 -0.0015987 -0.0251731 0.0145337 1.1567632 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:53:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:53:09]------------------------- 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 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.402695081313921 3.696597728735678 2.447166976666664 b -6.402695081313908 3.696597728735678 2.447166976666664 c -0.000000000000000 -7.393195457471355 2.447166976666664 Atomic positions (fractional): 1 B 0.25000000000000 0.36315973013116 0.13684026986884 10.811 2 B 0.75000000000000 0.63684026986884 0.86315973013116 10.811 3 B 0.63684026986884 0.86315973013116 0.75000000000000 10.811 4 B 0.86315973013116 0.75000000000000 0.63684026986884 10.811 5 B 0.36315973013116 0.13684026986884 0.25000000000000 10.811 6 B 0.13684026986884 0.25000000000000 0.36315973013116 10.811 7 O 0.35834505342315 0.25000000000000 0.14165494657685 15.999 8 O 0.14165494657685 0.35834505342315 0.25000000000000 15.999 9 O 0.75000000000000 0.85834505342315 0.64165494657685 15.999 10 O 0.25000000000000 0.14165494657685 0.35834505342315 15.999 11 O 0.64165494657685 0.75000000000000 0.85834505342315 15.999 12 O 0.85834505342315 0.64165494657685 0.75000000000000 15.999 13 O 0.03355982025796 0.25000000000000 0.46644017974204 15.999 14 O 0.46644017974204 0.03355982025796 0.25000000000000 15.999 15 O 0.25000000000000 0.46644017974204 0.03355982025796 15.999 16 O 0.96644017974204 0.75000000000000 0.53355982025796 15.999 17 O 0.53355982025796 0.96644017974204 0.75000000000000 15.999 18 O 0.75000000000000 0.53355982025796 0.96644017974204 15.999 19 K 0.75000000000000 0.31035105376898 0.18964894623102 39.098 20 K 0.31035105376898 0.18964894623102 0.75000000000000 39.098 21 K 0.18964894623102 0.75000000000000 0.31035105376898 39.098 22 K 0.25000000000000 0.68964894623102 0.81035105376898 39.098 23 K 0.68964894623102 0.81035105376898 0.25000000000000 39.098 24 K 0.81035105376898 0.25000000000000 0.68964894623102 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.805390162627830 0.000000000000000 0.000000000000000 b -6.402695081313915 11.089793186207045 0.000000000000000 c 0.000000000000000 0.000000000000000 14.683001859999999 Atomic positions (fractional): 1 B 0.00000000000000 0.11315973013116 0.12500000000000 10.811 > 1 2 B 0.00000000000000 0.11315973013116 0.62500000000000 10.811 > 1 3 B 0.33333333333333 0.55350693653551 0.20833333333333 10.811 > 3 4 B 0.33333333333333 0.55350693653551 0.70833333333333 10.811 > 3 5 B 0.55350693653551 0.33333333333333 0.04166666666667 10.811 > 5 6 B 0.55350693653551 0.33333333333333 0.54166666666667 10.811 > 5 7 B 0.11315973013116 0.11315973013116 0.37500000000000 10.811 > 7 8 B 0.11315973013116 0.11315973013116 0.87500000000000 10.811 > 7 9 B 0.77982639679783 0.33333333333333 0.29166666666667 10.811 > 9 10 B 0.77982639679783 0.33333333333333 0.79166666666667 10.811 > 9 11 B 0.22017360320217 0.55350693653551 0.45833333333333 10.811 > 11 12 B 0.22017360320217 0.55350693653551 0.95833333333333 10.811 > 11 13 B 0.66666666666667 0.44649306346449 0.29166666666667 10.811 > 1 14 B 0.66666666666667 0.44649306346449 0.79166666666667 10.811 > 1 15 B 0.00000000000000 0.88684026986884 0.37500000000000 10.811 > 3 16 B 0.00000000000000 0.88684026986884 0.87500000000000 10.811 > 3 17 B 0.22017360320217 0.66666666666667 0.20833333333333 10.811 > 5 18 B 0.22017360320217 0.66666666666667 0.70833333333333 10.811 > 5 19 B 0.77982639679783 0.44649306346449 0.04166666666667 10.811 > 7 20 B 0.77982639679783 0.44649306346449 0.54166666666667 10.811 > 7 21 B 0.44649306346449 0.66666666666667 0.45833333333333 10.811 > 9 22 B 0.44649306346449 0.66666666666667 0.95833333333333 10.811 > 9 23 B 0.88684026986884 0.88684026986884 0.12500000000000 10.811 > 11 24 B 0.88684026986884 0.88684026986884 0.62500000000000 10.811 > 11 25 B 0.33333333333333 0.77982639679783 0.45833333333333 10.811 > 1 26 B 0.33333333333333 0.77982639679783 0.95833333333333 10.811 > 1 27 B 0.66666666666667 0.22017360320217 0.04166666666667 10.811 > 3 28 B 0.66666666666667 0.22017360320217 0.54166666666667 10.811 > 3 29 B 0.88684026986884 0.00000000000000 0.37500000000000 10.811 > 5 30 B 0.88684026986884 0.00000000000000 0.87500000000000 10.811 > 5 31 B 0.44649306346449 0.77982639679783 0.20833333333333 10.811 > 7 32 B 0.44649306346449 0.77982639679783 0.70833333333333 10.811 > 7 33 B 0.11315973013116 0.00000000000000 0.12500000000000 10.811 > 9 34 B 0.11315973013116 0.00000000000000 0.62500000000000 10.811 > 9 35 B 0.55350693653551 0.22017360320217 0.29166666666667 10.811 > 11 36 B 0.55350693653551 0.22017360320217 0.79166666666667 10.811 > 11 37 O 0.10834505342315 0.10834505342315 0.12500000000000 15.999 > 37 38 O 0.10834505342315 0.10834505342315 0.62500000000000 15.999 > 37 39 O 0.55832161324352 0.33333333333333 0.29166666666667 15.999 > 39 40 O 0.55832161324352 0.33333333333333 0.79166666666667 15.999 > 39 41 O 0.00000000000000 0.10834505342315 0.37500000000000 15.999 > 41 42 O 0.00000000000000 0.10834505342315 0.87500000000000 15.999 > 41 43 O 0.33333333333333 0.55832161324352 0.45833333333333 15.999 > 43 44 O 0.33333333333333 0.55832161324352 0.95833333333333 15.999 > 43 45 O 0.22498827991018 0.55832161324352 0.20833333333333 15.999 > 45 46 O 0.22498827991018 0.55832161324352 0.70833333333333 15.999 > 45 47 O 0.77501172008982 0.33333333333333 0.04166666666667 15.999 > 47 48 O 0.77501172008982 0.33333333333333 0.54166666666667 15.999 > 47 49 O 0.11689315359129 0.45022648692462 0.45833333333333 15.999 > 49 50 O 0.11689315359129 0.45022648692462 0.95833333333333 15.999 > 49 51 O 0.88310684640871 0.33333333333333 0.29166666666667 15.999 > 51 52 O 0.88310684640871 0.33333333333333 0.79166666666667 15.999 > 51 53 O 0.00000000000000 0.21644017974204 0.12500000000000 15.999 > 53 54 O 0.00000000000000 0.21644017974204 0.62500000000000 15.999 > 53 55 O 0.21644017974204 0.21644017974204 0.37500000000000 15.999 > 55 56 O 0.21644017974204 0.21644017974204 0.87500000000000 15.999 > 55 57 O 0.45022648692462 0.33333333333333 0.04166666666667 15.999 > 57 58 O 0.45022648692462 0.33333333333333 0.54166666666667 15.999 > 57 59 O 0.33333333333333 0.45022648692462 0.20833333333333 15.999 > 59 60 O 0.33333333333333 0.45022648692462 0.70833333333333 15.999 > 59 61 O 0.77501172008982 0.44167838675648 0.29166666666667 15.999 > 37 62 O 0.77501172008982 0.44167838675648 0.79166666666667 15.999 > 37 63 O 0.22498827991018 0.66666666666667 0.45833333333333 15.999 > 39 64 O 0.22498827991018 0.66666666666667 0.95833333333333 15.999 > 39 65 O 0.66666666666667 0.44167838675648 0.04166666666667 15.999 > 41 66 O 0.66666666666667 0.44167838675648 0.54166666666667 15.999 > 41 67 O 0.00000000000000 0.89165494657685 0.12500000000000 15.999 > 43 68 O 0.00000000000000 0.89165494657685 0.62500000000000 15.999 > 43 69 O 0.89165494657685 0.89165494657685 0.37500000000000 15.999 > 45 70 O 0.89165494657685 0.89165494657685 0.87500000000000 15.999 > 45 71 O 0.44167838675648 0.66666666666667 0.20833333333333 15.999 > 47 72 O 0.44167838675648 0.66666666666667 0.70833333333333 15.999 > 47 73 O 0.78355982025796 0.78355982025796 0.12500000000000 15.999 > 49 74 O 0.78355982025796 0.78355982025796 0.62500000000000 15.999 > 49 75 O 0.54977351307538 0.66666666666667 0.45833333333333 15.999 > 51 76 O 0.54977351307538 0.66666666666667 0.95833333333333 15.999 > 51 77 O 0.66666666666667 0.54977351307538 0.29166666666667 15.999 > 53 78 O 0.66666666666667 0.54977351307538 0.79166666666667 15.999 > 53 79 O 0.88310684640871 0.54977351307538 0.04166666666667 15.999 > 55 80 O 0.88310684640871 0.54977351307538 0.54166666666667 15.999 > 55 81 O 0.11689315359129 0.66666666666667 0.20833333333333 15.999 > 57 82 O 0.11689315359129 0.66666666666667 0.70833333333333 15.999 > 57 83 O 0.00000000000000 0.78355982025796 0.37500000000000 15.999 > 59 84 O 0.00000000000000 0.78355982025796 0.87500000000000 15.999 > 59 85 O 0.44167838675648 0.77501172008982 0.45833333333333 15.999 > 37 86 O 0.44167838675648 0.77501172008982 0.95833333333333 15.999 > 37 87 O 0.89165494657685 0.00000000000000 0.12500000000000 15.999 > 39 88 O 0.89165494657685 0.00000000000000 0.62500000000000 15.999 > 39 89 O 0.33333333333333 0.77501172008982 0.20833333333333 15.999 > 41 90 O 0.33333333333333 0.77501172008982 0.70833333333333 15.999 > 41 91 O 0.66666666666667 0.22498827991018 0.29166666666667 15.999 > 43 92 O 0.66666666666667 0.22498827991018 0.79166666666667 15.999 > 43 93 O 0.55832161324352 0.22498827991018 0.04166666666667 15.999 > 45 94 O 0.55832161324352 0.22498827991018 0.54166666666667 15.999 > 45 95 O 0.10834505342315 0.00000000000000 0.37500000000000 15.999 > 47 96 O 0.10834505342315 0.00000000000000 0.87500000000000 15.999 > 47 97 O 0.45022648692462 0.11689315359129 0.29166666666667 15.999 > 49 98 O 0.45022648692462 0.11689315359129 0.79166666666667 15.999 > 49 99 O 0.21644017974204 0.00000000000000 0.12500000000000 15.999 > 51 100 O 0.21644017974204 0.00000000000000 0.62500000000000 15.999 > 51 101 O 0.33333333333333 0.88310684640871 0.45833333333333 15.999 > 53 102 O 0.33333333333333 0.88310684640871 0.95833333333333 15.999 > 53 103 O 0.54977351307538 0.88310684640871 0.20833333333333 15.999 > 55 104 O 0.54977351307538 0.88310684640871 0.70833333333333 15.999 > 55 105 O 0.78355982025796 0.00000000000000 0.37500000000000 15.999 > 57 106 O 0.78355982025796 0.00000000000000 0.87500000000000 15.999 > 57 107 O 0.66666666666667 0.11689315359129 0.04166666666667 15.999 > 59 108 O 0.66666666666667 0.11689315359129 0.54166666666667 15.999 > 59 109 K 0.33333333333333 0.22701772043565 0.20833333333333 39.098 > 109 110 K 0.33333333333333 0.22701772043565 0.70833333333333 39.098 > 109 111 K 0.22701772043565 0.33333333333333 0.04166666666667 39.098 > 111 112 K 0.22701772043565 0.33333333333333 0.54166666666667 39.098 > 111 113 K 0.43964894623102 0.43964894623102 0.37500000000000 39.098 > 113 114 K 0.43964894623102 0.43964894623102 0.87500000000000 39.098 > 113 115 K 0.00000000000000 0.43964894623102 0.12500000000000 39.098 > 115 116 K 0.00000000000000 0.43964894623102 0.62500000000000 39.098 > 115 117 K 0.10631561289768 0.33333333333333 0.29166666666667 39.098 > 117 118 K 0.10631561289768 0.33333333333333 0.79166666666667 39.098 > 117 119 K 0.89368438710232 0.22701772043565 0.45833333333333 39.098 > 119 120 K 0.89368438710232 0.22701772043565 0.95833333333333 39.098 > 119 121 K 0.00000000000000 0.56035105376898 0.37500000000000 39.098 > 109 122 K 0.00000000000000 0.56035105376898 0.87500000000000 39.098 > 109 123 K 0.89368438710232 0.66666666666667 0.20833333333333 39.098 > 111 124 K 0.89368438710232 0.66666666666667 0.70833333333333 39.098 > 111 125 K 0.10631561289768 0.77298227956435 0.04166666666667 39.098 > 113 126 K 0.10631561289768 0.77298227956435 0.54166666666667 39.098 > 113 127 K 0.66666666666667 0.77298227956435 0.29166666666667 39.098 > 115 128 K 0.66666666666667 0.77298227956435 0.79166666666667 39.098 > 115 129 K 0.77298227956435 0.66666666666667 0.45833333333333 39.098 > 117 130 K 0.77298227956435 0.66666666666667 0.95833333333333 39.098 > 117 131 K 0.56035105376898 0.56035105376898 0.12500000000000 39.098 > 119 132 K 0.56035105376898 0.56035105376898 0.62500000000000 39.098 > 119 133 K 0.66666666666667 0.89368438710232 0.04166666666667 39.098 > 109 134 K 0.66666666666667 0.89368438710232 0.54166666666667 39.098 > 109 135 K 0.56035105376898 0.00000000000000 0.37500000000000 39.098 > 111 136 K 0.56035105376898 0.00000000000000 0.87500000000000 39.098 > 111 137 K 0.77298227956435 0.10631561289768 0.20833333333333 39.098 > 113 138 K 0.77298227956435 0.10631561289768 0.70833333333333 39.098 > 113 139 K 0.33333333333333 0.10631561289768 0.45833333333333 39.098 > 115 140 K 0.33333333333333 0.10631561289768 0.95833333333333 39.098 > 115 141 K 0.43964894623102 0.00000000000000 0.12500000000000 39.098 > 117 142 K 0.43964894623102 0.00000000000000 0.62500000000000 39.098 > 117 143 K 0.22701772043565 0.89368438710232 0.29166666666667 39.098 > 119 144 K 0.22701772043565 0.89368438710232 0.79166666666667 39.098 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5373464 -0.0000000 0.0000000 0.0000000 2.5373464 0.0000000 0.0000000 0.0000000 2.1701809 -------------------------- Born effective charges -------------------------- 1 B 2.3210084 -0.3351975 -0.0104248 -0.3351975 2.7080612 -0.0060188 -0.0046408 -0.0026794 0.5421103 2 B 2.3210084 -0.3351975 -0.0104248 -0.3351975 2.7080612 -0.0060188 -0.0046408 -0.0026794 0.5421103 3 B 2.9015875 -0.0000000 0.0000000 0.0000000 2.1274820 0.0120375 0.0000000 0.0053588 0.5421103 4 B 2.3210084 0.3351975 0.0104248 0.3351975 2.7080612 -0.0060188 0.0046408 -0.0026794 0.5421103 5 B 2.9015875 -0.0000000 0.0000000 0.0000000 2.1274820 0.0120375 0.0000000 0.0053588 0.5421103 6 B 2.3210084 0.3351975 0.0104248 0.3351975 2.7080612 -0.0060188 0.0046408 -0.0026794 0.5421103 7 O -2.2416153 0.5302464 -0.0309434 0.5302464 -1.6293395 0.0178652 -0.0285708 0.0164954 -0.5841080 8 O -1.3232016 -0.0000000 -0.0000000 0.0000000 -2.5477532 -0.0357303 0.0000000 -0.0329907 -0.5841080 9 O -2.2416153 -0.5302464 0.0309434 -0.5302464 -1.6293395 0.0178652 0.0285708 0.0164954 -0.5841080 10 O -2.2416153 -0.5302464 0.0309434 -0.5302464 -1.6293395 0.0178652 0.0285708 0.0164954 -0.5841080 11 O -2.2416153 0.5302464 -0.0309434 0.5302464 -1.6293395 0.0178652 -0.0285708 0.0164954 -0.5841080 12 O -1.3232016 -0.0000000 -0.0000000 0.0000000 -2.5477532 -0.0357303 0.0000000 -0.0329907 -0.5841080 13 O -1.5242017 -0.4607154 -0.0339242 -0.4607154 -2.0561900 0.0195862 -0.0149846 0.0086513 -1.1147656 14 O -2.3221842 0.0000000 -0.0000000 0.0000000 -1.2582075 -0.0391723 0.0000000 -0.0173027 -1.1147656 15 O -1.5242017 0.4607154 0.0339242 0.4607154 -2.0561900 0.0195862 0.0149846 0.0086513 -1.1147656 16 O -1.5242017 -0.4607154 -0.0339242 -0.4607154 -2.0561900 0.0195862 -0.0149846 0.0086513 -1.1147656 17 O -2.3221842 0.0000000 -0.0000000 0.0000000 -1.2582075 -0.0391723 0.0000000 -0.0173027 -1.1147656 18 O -1.5242017 0.4607154 0.0339242 0.4607154 -2.0561900 0.0195862 0.0149846 0.0086513 -1.1147656 19 K 1.2404611 0.0507883 -0.0027690 0.0507883 1.1818158 -0.0015987 0.0251731 0.0145337 1.1567632 20 K 1.1524931 0.0000000 0.0000000 0.0000000 1.2697838 0.0031974 0.0000000 -0.0290673 1.1567632 21 K 1.2404611 -0.0507883 0.0027690 -0.0507883 1.1818158 -0.0015987 -0.0251731 0.0145337 1.1567632 22 K 1.2404611 0.0507883 -0.0027690 0.0507883 1.1818158 -0.0015987 0.0251731 0.0145337 1.1567632 23 K 1.1524931 0.0000000 0.0000000 0.0000000 1.2697838 0.0031974 0.0000000 -0.0290673 1.1567632 24 K 1.2404611 -0.0507883 0.0027690 -0.0507883 1.1818158 -0.0015987 -0.0251731 0.0145337 1.1567632 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.59, Number of G-points: 309, Lambda: 0.10 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: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 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 1.729 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.502 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 5.110 ( 0.000 0.000 0.000) 0.000 5.277 ( 0.000 0.000 0.000) 0.000 5.278 ( 0.000 0.000 0.000) 0.000 5.278 ( 0.000 0.000 0.000) 0.000 5.456 ( 0.000 0.000 0.000) 0.000 5.456 ( 0.000 0.000 0.000) 0.000 5.575 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 5.933 ( 0.000 0.000 0.000) 0.000 5.933 ( 0.000 0.000 0.000) 0.000 10.880 ( 0.000 0.000 0.000) 0.000 10.880 ( 0.000 0.000 0.000) 0.000 11.200 ( 0.000 0.000 0.000) 0.000 11.200 ( 0.000 0.000 0.000) 0.000 13.599 ( 0.000 0.000 0.000) 0.000 13.599 ( 0.000 0.000 0.000) 0.000 13.657 ( 0.000 0.000 0.000) 0.000 13.657 ( 0.000 0.000 0.000) 0.000 17.472 ( 0.000 0.000 0.000) 0.000 17.477 ( 0.000 0.000 0.000) 0.000 17.789 ( 0.000 0.000 0.000) 0.000 17.803 ( 0.000 0.000 0.000) 0.000 20.168 ( 0.000 0.000 0.000) 0.000 20.168 ( 0.000 0.000 0.000) 0.000 20.593 ( 0.000 0.000 0.000) 0.000 20.593 ( 0.000 0.000 0.000) 0.000 20.809 ( 0.000 0.000 0.000) 0.000 21.707 ( 0.000 0.000 0.000) 0.000 22.318 ( 0.000 0.000 0.000) 0.000 22.335 ( 0.000 0.000 0.000) 0.000 27.883 ( 0.000 0.000 0.000) 0.000 27.883 ( 0.000 0.000 0.000) 0.000 28.027 ( 0.000 0.000 0.000) 0.000 28.027 ( 0.000 0.000 0.000) 0.000 32.308 ( 0.000 0.000 0.000) 0.000 32.310 ( 0.000 0.000 0.000) 0.000 35.561 ( 0.000 0.000 0.000) 0.000 35.561 ( 0.000 0.000 0.000) 0.000 36.143 ( 0.000 0.000 0.000) 0.000 36.143 ( 0.000 0.000 0.000) 0.000 41.900 ( 0.000 0.000 0.000) 0.000 41.900 ( 0.000 0.000 0.000) 0.000 42.274 ( 0.000 0.000 0.000) 0.000 42.274 ( 0.000 0.000 0.000) 0.000 45.142 ( 0.000 0.000 0.000) 0.000 45.398 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 13.460 7.771 19.717) 25.106 0.579 ( 25.291 14.602 14.006) 32.388 0.827 ( 30.952 17.870 24.269) 43.201 1.805 ( 4.165 2.405 4.927) 6.885 2.598 ( -7.107 -4.103 4.776) 9.495 2.821 ( -0.121 -0.070 -4.374) 4.376 2.823 ( -0.515 -0.297 -3.891) 3.936 3.042 ( -3.070 -1.772 -0.082) 3.546 3.063 ( -0.740 -0.427 -1.650) 1.858 3.200 ( -2.265 -1.308 2.288) 3.475 3.212 ( -3.543 -2.045 3.493) 5.380 3.425 ( 3.698 2.135 -0.117) 4.272 3.500 ( 3.786 2.186 -3.566) 5.642 3.536 ( -3.830 -2.211 -3.049) 5.372 3.596 ( -0.685 -0.395 0.302) 0.846 3.810 ( -2.506 -1.447 -1.804) 3.410 3.842 ( 1.592 0.919 1.650) 2.470 3.864 ( 2.637 1.523 2.514) 3.949 3.874 ( 5.729 3.308 -2.992) 7.261 4.301 ( -2.527 -1.459 2.141) 3.619 4.424 ( -1.692 -0.977 -3.444) 3.960 4.512 ( -4.262 -2.460 -1.375) 5.109 4.608 ( 4.136 2.388 1.169) 4.916 4.848 ( -1.516 -0.875 -2.251) 2.852 5.018 ( 0.108 0.062 0.673) 0.684 5.128 ( -5.188 -2.995 3.530) 6.953 5.248 ( -3.194 -1.844 2.302) 4.347 5.251 ( -3.165 -1.827 2.018) 4.175 5.270 ( 1.884 1.088 -2.275) 3.147 5.446 ( -0.571 -0.330 -0.992) 1.191 5.604 ( 14.224 8.212 0.582) 16.435 5.750 ( -7.614 -4.396 0.307) 8.797 5.802 ( -0.043 -0.025 -5.985) 5.985 5.947 ( -3.714 -2.144 6.671) 7.931 6.016 ( 2.460 1.420 4.883) 5.649 7.232 ( -17.064 -9.852 6.258) 20.673 10.879 ( 0.109 0.063 -0.181) 0.221 10.935 ( 5.265 3.039 -3.716) 7.125 11.187 ( -1.881 -1.086 -0.109) 2.175 11.191 ( -0.448 -0.259 -0.677) 0.852 13.601 ( 0.024 0.014 0.150) 0.153 13.606 ( 0.636 0.367 0.271) 0.783 13.653 ( -0.271 -0.157 -0.189) 0.366 13.664 ( 0.510 0.295 0.208) 0.625 17.478 ( -0.157 -0.091 0.713) 0.736 17.481 ( 0.829 0.479 -0.204) 0.979 17.787 ( 0.047 0.027 -0.151) 0.160 17.805 ( 0.063 0.036 0.202) 0.215 20.184 ( -0.009 -0.005 1.801) 1.801 20.186 ( 0.200 0.115 1.921) 1.934 20.577 ( -0.220 -0.127 -1.693) 1.712 20.578 ( -0.095 -0.055 -1.691) 1.695 21.227 ( -24.691 -14.256 20.410) 35.064 21.689 ( 0.230 0.133 -2.241) 2.256 22.318 ( -0.015 -0.008 -0.053) 0.056 22.333 ( -0.189 -0.109 -0.020) 0.219 27.881 ( -0.653 -0.377 0.296) 0.810 27.909 ( 1.993 1.151 -0.608) 2.381 28.019 ( -0.392 -0.226 -0.671) 0.809 28.022 ( -0.145 -0.084 -0.462) 0.492 32.309 ( 0.001 0.001 -0.002) 0.002 32.310 ( -0.012 -0.007 -0.015) 0.020 35.590 ( -0.751 -0.433 3.856) 3.953 35.615 ( 0.727 0.420 5.625) 5.687 36.130 ( 2.296 1.326 -3.283) 4.220 36.684 ( 48.255 27.860 -41.045) 69.206 41.905 ( 0.084 0.048 0.640) 0.647 42.248 ( 0.144 0.083 -2.907) 2.912 42.327 ( 4.154 2.398 2.867) 5.588 42.691 ( 79.392 45.837 -57.499) 108.214 45.133 ( -1.988 -1.148 0.485) 2.347 45.369 ( -0.216 -0.125 -3.101) 3.111 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 11.718 6.766 17.134) 21.832 1.125 ( 23.437 13.531 12.677) 29.885 1.617 ( 27.573 15.919 23.049) 39.306 1.952 ( 2.939 1.697 4.663) 5.767 2.576 ( -7.928 -4.577 3.556) 9.821 2.736 ( -1.282 -0.740 -3.495) 3.796 2.743 ( 1.253 0.724 -4.875) 5.086 3.002 ( -1.789 -1.033 -3.424) 3.999 3.028 ( -3.452 -1.993 3.606) 5.375 3.168 ( -5.652 -3.263 -1.773) 6.763 3.210 ( -3.046 -1.759 2.962) 4.598 3.383 ( -2.152 -1.242 -4.787) 5.394 3.473 ( 4.047 2.336 -5.509) 7.224 3.507 ( -0.326 -0.188 1.265) 1.320 3.603 ( 0.086 0.050 0.432) 0.444 3.743 ( -1.819 -1.050 -2.388) 3.181 3.889 ( 1.865 1.077 0.855) 2.318 3.917 ( 9.413 5.434 -3.155) 11.318 3.927 ( 0.249 0.144 1.665) 1.690 4.315 ( -0.738 -0.426 2.171) 2.332 4.343 ( -4.882 -2.819 -0.122) 5.639 4.443 ( -1.759 -1.016 -1.910) 2.788 4.698 ( 5.385 3.109 1.539) 6.406 4.765 ( -5.729 -3.308 -1.105) 6.707 5.023 ( 0.251 0.145 -0.757) 0.811 5.123 ( -5.070 -2.927 4.361) 7.300 5.183 ( -1.077 -0.622 -3.262) 3.491 5.253 ( 3.791 2.189 -4.033) 5.952 5.335 ( -3.727 -2.152 8.178) 9.242 5.437 ( -0.974 -0.562 1.519) 1.890 5.654 ( -2.573 -1.485 -3.662) 4.716 5.667 ( 1.036 0.598 -5.445) 5.574 5.794 ( 8.366 4.830 -0.998) 9.711 5.986 ( -3.179 -1.835 2.934) 4.699 6.170 ( 9.937 5.737 3.908) 12.122 7.072 ( -19.106 -11.031 3.063) 22.273 10.880 ( 0.464 0.268 -0.038) 0.537 10.941 ( 2.990 1.726 -1.965) 3.973 11.152 ( -3.176 -1.834 0.075) 3.668 11.168 ( -0.622 -0.359 -1.222) 1.417 13.605 ( 0.092 0.053 0.280) 0.300 13.624 ( 1.123 0.648 0.463) 1.377 13.644 ( -0.396 -0.228 -0.327) 0.562 13.675 ( 0.317 0.183 0.322) 0.488 17.490 ( 1.475 0.851 -0.459) 1.764 17.490 ( -0.494 -0.285 1.203) 1.331 17.787 ( 0.302 0.174 -0.145) 0.378 17.809 ( -0.112 -0.065 0.224) 0.259 20.228 ( 0.068 0.039 3.369) 3.370 20.236 ( 0.320 0.185 3.466) 3.486 20.532 ( -0.311 -0.180 -3.103) 3.124 20.534 ( -0.222 -0.128 -3.219) 3.229 21.268 ( -11.731 -6.773 12.349) 18.330 21.636 ( 0.610 0.352 -4.657) 4.710 22.316 ( 0.025 0.014 -0.077) 0.082 22.329 ( -0.334 -0.193 -0.044) 0.388 27.880 ( -0.775 -0.447 0.776) 1.184 27.930 ( 1.515 0.875 0.231) 1.765 27.995 ( -0.775 -0.447 -1.255) 1.541 28.009 ( -0.227 -0.131 -0.693) 0.741 32.308 ( -0.008 -0.005 -0.008) 0.012 32.309 ( -0.024 -0.014 -0.027) 0.038 35.669 ( -1.617 -0.934 7.108) 7.349 35.764 ( 0.379 0.219 10.635) 10.644 36.088 ( 3.762 2.172 -6.301) 7.654 36.579 ( 21.938 12.666 -24.798) 35.449 41.926 ( 0.595 0.343 1.408) 1.566 42.186 ( -0.788 -0.455 -3.650) 3.762 42.466 ( 5.868 3.388 5.216) 8.551 42.754 ( 34.790 20.086 -22.938) 46.259 45.111 ( -3.525 -2.035 1.359) 4.291 45.292 ( -0.022 -0.013 -5.503) 5.503 ======================= Grid point 3 (4/65) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 10.079 5.819 13.763) 18.024 1.609 ( 19.658 11.349 10.498) 25.009 1.969 ( -2.791 -1.611 -3.192) 4.536 2.215 ( 5.597 3.232 9.032) 11.106 2.557 ( 3.075 1.776 9.275) 9.932 2.715 ( 0.747 0.431 1.862) 2.052 2.728 ( 5.457 3.151 -1.972) 6.603 2.924 ( -1.346 -0.777 -2.529) 2.968 3.022 ( -7.922 -4.574 -3.074) 9.651 3.074 ( -1.790 -1.033 4.203) 4.683 3.219 ( -1.462 -0.844 1.398) 2.192 3.282 ( -1.684 -0.972 -4.118) 4.554 3.415 ( 2.423 1.399 -6.163) 6.768 3.479 ( -3.284 -1.896 -2.986) 4.827 3.599 ( -0.362 -0.209 -0.498) 0.650 3.654 ( -4.485 -2.589 -3.167) 6.070 3.920 ( 1.937 1.118 -0.024) 2.236 3.932 ( -1.015 -0.586 0.810) 1.425 4.014 ( 12.815 7.399 -2.548) 15.015 4.272 ( -11.071 -6.392 2.766) 13.079 4.354 ( 0.712 0.411 2.253) 2.399 4.417 ( 1.473 0.850 -1.363) 2.179 4.711 ( -2.544 -1.469 2.694) 3.986 4.784 ( 5.067 2.926 0.039) 5.851 4.989 ( -2.393 -1.382 -1.309) 3.058 5.073 ( -2.813 -1.624 -3.751) 4.961 5.176 ( -3.914 -2.260 5.499) 7.118 5.235 ( 5.241 3.026 -4.916) 7.798 5.396 ( -4.293 -2.479 4.867) 6.947 5.452 ( 0.702 0.405 -1.198) 1.446 5.585 ( -0.894 -0.516 -0.274) 1.069 5.615 ( 1.905 1.100 -2.153) 3.077 5.856 ( 4.242 2.449 -0.893) 4.979 5.963 ( -3.437 -1.984 -0.308) 3.980 6.390 ( 16.392 9.464 1.153) 18.963 6.856 ( -20.628 -11.910 2.329) 23.933 10.893 ( 0.862 0.498 0.563) 1.144 10.940 ( 1.403 0.810 -1.690) 2.342 11.117 ( -2.812 -1.624 0.829) 3.352 11.137 ( -0.281 -0.162 -1.544) 1.578 13.613 ( 0.171 0.099 0.363) 0.413 13.633 ( -0.372 -0.215 -0.383) 0.576 13.649 ( 1.282 0.740 0.458) 1.550 13.679 ( -0.293 -0.169 0.107) 0.355 17.501 ( 1.743 1.006 -0.782) 2.159 17.503 ( -1.032 -0.596 1.327) 1.784 17.791 ( 0.633 0.365 -0.031) 0.731 17.808 ( -0.473 -0.273 0.093) 0.554 20.297 ( 0.212 0.122 4.433) 4.440 20.308 ( 0.318 0.184 4.327) 4.343 20.465 ( -0.333 -0.192 -4.320) 4.337 20.467 ( -0.281 -0.163 -4.055) 4.068 21.342 ( -6.534 -3.772 10.263) 12.737 21.549 ( 1.503 0.868 -7.025) 7.236 22.316 ( 0.144 0.083 -0.051) 0.174 22.324 ( -0.378 -0.218 -0.047) 0.439 27.890 ( -0.346 -0.200 1.356) 1.414 27.948 ( 0.774 0.447 -0.957) 1.309 27.964 ( -0.463 -0.267 -0.242) 0.586 27.994 ( -0.300 -0.173 -0.685) 0.767 32.308 ( -0.019 -0.011 -0.003) 0.022 32.308 ( -0.018 -0.010 -0.027) 0.034 35.782 ( -2.616 -1.510 9.183) 9.667 35.973 ( -1.617 -0.933 14.421) 14.541 36.013 ( 4.007 2.313 -8.409) 9.598 36.414 ( 11.815 6.821 -20.278) 24.440 41.969 ( 1.279 0.738 2.193) 2.644 42.109 ( -1.609 -0.929 -3.413) 3.886 42.634 ( 3.365 1.943 6.778) 7.812 42.795 ( 16.488 9.520 -11.992) 22.501 45.097 ( -3.945 -2.278 2.987) 5.448 45.194 ( 1.064 0.614 -6.294) 6.413 ======================= Grid point 4 (5/65) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -8.171 -4.717 -8.381) 12.619 1.731 ( 8.171 4.717 8.381) 12.619 2.050 ( -17.654 -10.192 -5.283) 21.058 2.050 ( 17.654 10.192 5.283) 21.058 2.761 ( 1.866 1.077 -2.360) 3.195 2.761 ( -1.866 -1.077 2.360) 3.195 2.888 ( -3.899 -2.251 -2.549) 5.174 2.888 ( 3.899 2.251 2.549) 5.174 2.994 ( -10.740 -6.201 -10.063) 15.971 2.994 ( 10.740 6.201 10.063) 15.971 3.219 ( -2.965 -1.712 2.120) 4.027 3.219 ( 2.965 1.712 -2.120) 4.027 3.366 ( -0.756 -0.437 -1.023) 1.345 3.366 ( 0.756 0.437 1.023) 1.345 3.594 ( -1.740 -1.004 0.643) 2.109 3.594 ( 1.740 1.004 -0.643) 2.109 3.935 ( -1.004 -0.580 0.591) 1.302 3.935 ( 1.004 0.580 -0.591) 1.302 4.150 ( -13.852 -7.997 2.474) 16.185 4.150 ( 13.852 7.997 -2.474) 16.185 4.398 ( -0.335 -0.194 -1.814) 1.855 4.398 ( 0.335 0.194 1.814) 1.855 4.782 ( 0.420 0.242 -5.167) 5.190 4.782 ( -0.420 -0.242 5.167) 5.190 4.979 ( -0.551 -0.318 -3.277) 3.338 4.979 ( 0.551 0.318 3.277) 3.338 5.216 ( 5.557 3.208 -5.935) 8.740 5.216 ( -5.557 -3.208 5.935) 8.740 5.417 ( 2.676 1.545 -3.933) 5.002 5.417 ( -2.676 -1.545 3.933) 5.002 5.607 ( 1.417 0.818 -2.509) 2.995 5.607 ( -1.417 -0.818 2.509) 2.995 5.903 ( -3.349 -1.933 -0.952) 3.982 5.903 ( 3.349 1.933 0.952) 3.982 6.624 ( -19.561 -11.294 1.248) 22.622 6.624 ( 19.561 11.294 -1.248) 22.622 10.919 ( -0.420 -0.243 -1.350) 1.435 10.919 ( 0.420 0.243 1.350) 1.435 11.113 ( 0.931 0.538 -1.503) 1.848 11.113 ( -0.931 -0.538 1.503) 1.848 13.622 ( -0.267 -0.154 -0.398) 0.503 13.622 ( 0.267 0.154 0.398) 0.503 13.670 ( -0.959 -0.554 -0.235) 1.132 13.670 ( 0.959 0.554 0.235) 1.132 17.507 ( 1.551 0.895 -1.125) 2.115 17.507 ( -1.551 -0.895 1.125) 2.115 17.800 ( -0.722 -0.417 -0.011) 0.834 17.800 ( 0.722 0.417 0.011) 0.834 20.376 ( -0.078 -0.045 -2.091) 2.093 20.376 ( 0.078 0.045 2.091) 2.093 20.394 ( -0.015 -0.009 -1.808) 1.808 20.394 ( 0.015 0.009 1.808) 1.808 21.443 ( 3.366 1.943 -8.894) 9.706 21.443 ( -3.366 -1.943 8.894) 9.706 22.319 ( -0.295 -0.170 -0.007) 0.341 22.319 ( 0.295 0.170 0.007) 0.341 27.917 ( -0.219 -0.126 -1.804) 1.822 27.917 ( 0.219 0.126 1.804) 1.822 27.978 ( -0.493 -0.284 -0.659) 0.871 27.978 ( 0.493 0.284 0.659) 0.871 32.308 ( 0.006 0.003 -0.012) 0.014 32.308 ( -0.006 -0.003 0.012) 0.014 35.905 ( 3.578 2.066 -9.699) 10.542 35.905 ( -3.578 -2.066 9.699) 10.542 36.203 ( 5.719 3.302 -17.619) 18.816 36.203 ( -5.719 -3.302 17.619) 18.816 42.033 ( -1.738 -1.003 -2.883) 3.513 42.033 ( 1.738 1.003 2.883) 3.513 42.760 ( 4.264 2.462 -8.179) 9.547 42.760 ( -4.264 -2.462 8.179) 9.547 45.120 ( 2.838 1.639 -5.095) 6.058 45.120 ( -2.838 -1.639 5.095) 6.058 ======================= Grid point 10 (6/65) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -0.000 15.145 18.209) 23.685 0.860 ( -0.000 18.109 18.774) 26.084 1.322 ( -0.000 17.803 30.851) 35.620 1.923 ( -0.000 3.252 8.168) 8.791 2.649 ( -0.000 -6.195 0.509) 6.216 2.740 ( 0.000 0.972 -4.153) 4.266 2.761 ( 0.000 2.884 -3.832) 4.797 3.036 ( -0.000 -4.884 -1.299) 5.054 3.042 ( -0.000 -3.445 0.943) 3.571 3.209 ( -0.000 -9.711 3.177) 10.217 3.326 ( -0.000 0.243 3.249) 3.258 3.380 ( 0.000 -4.297 -5.973) 7.358 3.405 ( 0.000 4.681 -1.901) 5.053 3.532 ( 0.000 5.066 -1.140) 5.193 3.591 ( 0.000 4.928 -1.991) 5.315 3.741 ( 0.000 -6.194 -4.474) 7.641 3.811 ( 0.000 3.889 -3.098) 4.972 3.873 ( -0.000 -0.258 2.089) 2.105 3.924 ( -0.000 4.423 2.837) 5.254 4.339 ( 0.000 1.982 0.810) 2.141 4.379 ( 0.000 1.912 -2.619) 3.243 4.489 ( -0.000 -5.307 -1.485) 5.511 4.613 ( 0.000 5.098 1.176) 5.232 4.839 ( -0.000 -3.260 0.776) 3.351 5.021 ( -0.000 -0.300 0.104) 0.318 5.148 ( -0.000 -8.514 -1.464) 8.639 5.199 ( 0.000 -0.242 -4.042) 4.049 5.211 ( -0.000 -3.196 2.000) 3.770 5.381 ( -0.000 -2.991 7.450) 8.028 5.529 ( 0.000 5.210 1.214) 5.349 5.566 ( 0.000 10.739 1.255) 10.812 5.677 ( 0.000 -2.969 -5.937) 6.638 5.706 ( 0.000 1.071 -6.252) 6.343 6.041 ( -0.000 -2.672 3.370) 4.300 6.063 ( -0.000 1.589 1.904) 2.480 7.287 ( -0.000 -13.173 0.551) 13.185 10.886 ( 0.000 1.461 -1.252) 1.924 10.891 ( 0.000 1.321 0.267) 1.348 11.165 ( -0.000 -3.068 -0.907) 3.199 11.195 ( 0.000 0.498 -0.522) 0.722 13.607 ( -0.000 -0.110 0.497) 0.509 13.611 ( -0.000 0.658 0.429) 0.785 13.650 ( -0.000 -0.811 -0.184) 0.831 13.670 ( -0.000 0.955 0.437) 1.050 17.475 ( 0.000 0.876 -0.379) 0.954 17.496 ( -0.000 -0.191 1.340) 1.353 17.786 ( -0.000 -0.202 -0.040) 0.206 17.810 ( -0.000 -0.011 0.348) 0.348 20.229 ( -0.000 0.161 3.351) 3.355 20.230 ( -0.000 0.180 3.362) 3.367 20.536 ( 0.000 -0.170 -3.186) 3.190 20.536 ( 0.000 -0.141 -3.186) 3.189 21.435 ( -0.000 -14.100 7.362) 15.906 21.630 ( 0.000 0.283 -4.783) 4.791 22.317 ( 0.000 -0.083 -0.067) 0.107 22.333 ( -0.000 -0.203 -0.057) 0.211 27.897 ( -0.000 -0.173 0.756) 0.775 27.901 ( 0.000 0.975 0.273) 1.012 28.004 ( 0.000 -0.550 -1.124) 1.252 28.010 ( 0.000 -0.049 -0.859) 0.861 32.309 ( 0.000 0.005 -0.003) 0.006 32.310 ( 0.000 -0.016 -0.021) 0.026 35.689 ( -0.000 -2.921 8.153) 8.661 35.756 ( -0.000 3.038 10.195) 10.638 36.056 ( 0.000 2.647 -5.732) 6.314 36.241 ( 0.000 29.890 -16.267) 34.030 41.928 ( -0.000 1.593 0.928) 1.844 42.115 ( 0.000 29.263 -10.726) 31.167 42.362 ( -0.000 0.893 4.777) 4.860 42.414 ( -0.000 8.610 5.141) 10.028 45.147 ( -0.000 -2.220 1.211) 2.529 45.294 ( 0.000 -0.493 -5.535) 5.557 ======================= Grid point 11 (7/65) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 6.707 10.553 15.888) 20.218 1.302 ( 7.144 15.464 16.591) 23.779 1.958 ( 10.024 15.165 24.268) 30.322 2.053 ( -3.186 0.613 5.474) 6.363 2.585 ( 4.904 -4.558 -4.559) 8.100 2.703 ( -8.864 -2.183 0.403) 9.138 2.717 ( 0.613 5.756 -0.744) 5.836 2.963 ( -0.498 -6.707 -1.729) 6.944 3.047 ( 1.963 -6.073 -0.194) 6.385 3.170 ( -4.874 -4.810 1.520) 7.014 3.283 ( 0.708 -2.170 -3.826) 4.455 3.315 ( -5.933 1.871 0.597) 6.249 3.391 ( -0.092 2.595 -3.288) 4.190 3.527 ( -2.500 0.480 -1.159) 2.797 3.599 ( 1.030 4.080 -1.511) 4.472 3.667 ( 5.260 -4.053 -3.293) 7.412 3.794 ( 4.076 6.403 -3.866) 8.518 3.906 ( 0.868 -0.151 1.557) 1.789 3.975 ( -1.839 2.978 0.908) 3.616 4.361 ( -1.279 1.624 1.567) 2.594 4.378 ( 0.713 3.600 0.473) 3.701 4.428 ( -3.187 -3.994 -0.054) 5.109 4.685 ( 4.211 4.528 0.392) 6.196 4.817 ( -5.837 -4.836 2.650) 8.030 5.016 ( -0.460 -1.026 -0.175) 1.138 5.073 ( 2.526 -5.017 -3.997) 6.894 5.134 ( 2.762 0.907 -4.946) 5.737 5.243 ( -1.930 -3.915 4.979) 6.621 5.454 ( -1.394 -2.644 1.962) 3.576 5.510 ( -6.874 2.207 -1.393) 7.352 5.569 ( 1.000 -0.939 -1.095) 1.755 5.631 ( -1.131 2.842 -1.522) 3.417 5.718 ( 9.247 5.157 0.346) 10.593 6.026 ( -3.334 -1.476 -0.740) 3.720 6.136 ( 8.592 4.258 -0.627) 9.610 7.162 ( -9.026 -13.255 -0.542) 16.045 10.874 ( 0.828 0.049 -0.769) 1.131 10.912 ( 0.847 2.007 0.046) 2.179 11.129 ( 0.142 -3.703 -0.938) 3.823 11.178 ( -1.732 0.464 -0.647) 1.906 13.613 ( -0.418 -0.186 0.664) 0.806 13.630 ( 0.842 1.068 0.501) 1.449 13.639 ( -0.179 -1.099 -0.317) 1.158 13.685 ( -0.189 1.115 0.500) 1.237 17.477 ( 0.672 1.132 -0.554) 1.428 17.518 ( -0.448 -0.417 1.655) 1.764 17.785 ( 0.070 0.056 0.003) 0.090 17.815 ( -0.182 -0.199 0.332) 0.428 20.296 ( -0.059 0.217 4.350) 4.355 20.300 ( 0.384 0.267 4.266) 4.292 20.470 ( -0.121 -0.203 -4.278) 4.285 20.470 ( -0.097 -0.145 -4.245) 4.248 21.466 ( -4.510 -7.666 7.214) 11.452 21.529 ( 0.493 0.480 -7.495) 7.527 22.315 ( 0.022 -0.042 -0.098) 0.109 22.329 ( -0.159 -0.261 -0.092) 0.320 27.901 ( -0.794 -0.064 0.911) 1.210 27.923 ( 1.395 0.530 0.279) 1.518 27.976 ( -0.485 -0.755 -1.282) 1.564 27.995 ( 0.103 -0.075 -0.871) 0.880 32.309 ( -0.016 -0.010 0.006) 0.020 32.309 ( -0.017 -0.027 -0.023) 0.040 35.826 ( -1.396 -3.657 10.604) 11.303 35.960 ( 0.641 3.215 -6.720) 7.477 35.989 ( 0.184 3.287 13.600) 13.993 36.169 ( 9.824 16.259 -15.480) 24.505 41.955 ( 0.197 3.139 0.830) 3.253 42.108 ( 1.558 12.963 -6.709) 14.679 42.505 ( 7.978 1.430 5.305) 9.687 42.595 ( 1.993 6.416 8.961) 11.200 45.154 ( -1.626 -2.905 2.439) 4.127 45.184 ( 0.168 -0.407 -6.839) 6.853 ======================= Grid point 12 (8/65) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 5.074 6.681 12.484) 15.041 1.719 ( 10.173 11.814 12.746) 20.138 1.959 ( -11.608 -3.935 -4.701) 13.127 2.340 ( -8.058 -3.372 3.115) 9.274 2.557 ( 11.596 -6.094 -2.204) 13.284 2.740 ( 2.918 10.766 5.090) 12.261 2.786 ( 5.046 4.946 6.691) 9.731 2.906 ( 0.149 -4.380 -0.680) 4.435 2.986 ( -2.880 -2.809 -1.077) 4.165 3.140 ( -2.667 1.759 -2.437) 4.018 3.229 ( -6.041 2.890 -4.987) 8.349 3.271 ( -1.087 -3.493 3.543) 5.093 3.374 ( -0.510 -0.475 2.182) 2.291 3.446 ( -6.496 -3.412 -1.653) 7.521 3.575 ( -0.413 1.562 -3.560) 3.910 3.625 ( -0.465 -0.916 -2.030) 2.276 3.861 ( 10.941 6.866 -1.767) 13.037 3.939 ( 1.559 1.808 0.116) 2.390 3.968 ( -2.016 0.788 0.215) 2.175 4.353 ( -5.260 -4.474 1.123) 6.996 4.406 ( -0.614 2.931 0.718) 3.080 4.426 ( -2.809 1.387 2.607) 4.076 4.737 ( 3.731 1.703 -1.171) 4.265 4.798 ( -3.402 -0.807 3.945) 5.271 4.983 ( -0.046 -3.939 -2.131) 4.478 5.012 ( -1.493 -1.315 -1.154) 2.300 5.089 ( 6.124 2.264 -6.329) 9.093 5.288 ( -1.638 -4.237 4.010) 6.059 5.382 ( -0.274 0.392 -4.973) 4.996 5.456 ( -0.819 -2.481 0.836) 2.743 5.599 ( -0.371 1.759 0.888) 2.005 5.654 ( -2.677 2.136 3.185) 4.677 5.816 ( 5.234 1.420 1.282) 5.573 5.953 ( -2.321 -1.901 -2.766) 4.080 6.257 ( 16.322 7.877 -3.482) 18.455 6.959 ( -13.318 -12.825 -1.578) 18.556 10.878 ( 2.854 -0.947 -0.636) 3.073 10.927 ( -0.609 2.019 0.325) 2.134 11.100 ( 0.781 -2.210 -0.978) 2.540 11.152 ( -2.313 0.020 -0.001) 2.314 13.620 ( -0.258 -0.219 0.679) 0.759 13.625 ( -0.030 -1.241 -0.385) 1.300 13.653 ( 0.865 1.209 0.431) 1.547 13.692 ( -1.132 1.033 0.344) 1.571 17.481 ( 1.003 1.140 -0.741) 1.690 17.535 ( -1.159 -0.746 1.552) 2.076 17.789 ( 0.376 0.377 0.095) 0.541 17.814 ( -0.580 -0.424 0.237) 0.756 20.374 ( 0.141 0.113 3.322) 3.327 20.377 ( 0.022 0.213 2.148) 2.159 20.393 ( 0.074 -0.079 -2.960) 2.962 20.394 ( 0.038 -0.040 -2.874) 2.874 21.394 ( 1.588 0.824 -9.810) 9.972 21.516 ( -3.534 -3.900 6.999) 8.757 22.314 ( 0.171 0.055 -0.083) 0.198 22.324 ( -0.231 -0.260 -0.084) 0.358 27.914 ( 0.083 -0.090 0.743) 0.753 27.922 ( -0.204 -0.025 -1.214) 1.231 27.965 ( 0.711 -0.121 0.427) 0.839 27.982 ( -0.014 -0.190 -0.640) 0.668 32.308 ( -0.015 -0.039 -0.017) 0.045 32.308 ( -0.029 -0.016 0.018) 0.037 35.851 ( 1.601 2.292 -8.284) 8.743 35.974 ( -2.980 -3.623 11.165) 12.111 36.064 ( 7.567 9.007 -14.732) 18.852 36.276 ( -1.937 2.720 17.667) 17.979 41.998 ( 1.712 3.909 0.602) 4.310 42.066 ( -1.565 6.613 -4.256) 8.018 42.658 ( 5.383 -0.002 3.127) 6.226 42.816 ( -1.603 1.410 14.045) 14.206 45.076 ( 1.555 0.380 -6.285) 6.486 45.174 ( -2.305 -2.816 4.216) 5.570 ======================= Grid point 13 (9/65) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -14.964 -4.528 -10.229) 18.683 1.820 ( -0.501 0.936 3.108) 3.284 2.067 ( 11.234 7.742 7.641) 15.637 2.107 ( -16.676 -9.236 -1.360) 19.111 2.639 ( 9.417 -0.663 -3.361) 10.020 2.736 ( 0.724 -7.868 -0.621) 7.926 2.900 ( -0.590 4.185 -5.778) 7.159 2.923 ( -9.274 0.657 -1.433) 9.408 2.948 ( -8.947 -1.629 -3.571) 9.770 3.071 ( -1.518 3.693 2.838) 4.899 3.182 ( 6.490 1.577 3.799) 7.684 3.237 ( -1.904 3.430 -2.151) 4.474 3.455 ( -2.136 -3.186 7.501) 8.425 3.463 ( -1.650 -0.156 7.919) 8.091 3.540 ( 5.199 1.488 -1.887) 5.727 3.602 ( -0.304 3.538 -0.302) 3.564 3.931 ( -1.125 -0.217 -0.447) 1.230 3.959 ( -1.504 -0.073 0.316) 1.538 4.009 ( 14.098 7.237 -2.158) 15.993 4.262 ( -11.131 -6.223 1.351) 12.824 4.392 ( -2.725 1.183 -1.202) 3.205 4.450 ( -2.109 2.574 1.628) 3.705 4.707 ( -0.789 -0.532 -3.196) 3.335 4.872 ( -3.442 -2.233 2.439) 4.773 4.926 ( 3.526 1.771 -0.227) 3.953 5.009 ( 2.826 -1.298 0.416) 3.138 5.077 ( 5.617 1.765 -2.727) 6.489 5.273 ( 2.783 -3.243 -3.251) 5.370 5.340 ( 0.109 2.926 -1.805) 3.439 5.477 ( -0.804 -3.568 2.848) 4.636 5.589 ( -2.057 0.931 -0.171) 2.265 5.680 ( -3.999 1.272 2.478) 4.874 5.889 ( 3.049 0.207 1.227) 3.293 5.899 ( 0.180 -1.033 -0.270) 1.082 6.422 ( 22.179 9.319 -4.848) 24.540 6.711 ( -14.895 -11.664 -3.242) 19.194 10.888 ( 2.511 -1.283 -0.866) 2.950 10.943 ( -0.192 0.447 1.592) 1.665 11.081 ( 0.825 0.262 -1.588) 1.809 11.146 ( -1.105 0.140 1.348) 1.748 13.611 ( 0.299 -1.467 -0.428) 1.557 13.630 ( -0.151 -0.078 0.683) 0.704 13.672 ( 0.504 0.918 0.155) 1.059 13.685 ( -2.207 0.988 0.155) 2.422 17.482 ( 0.939 0.905 -0.891) 1.580 17.538 ( -1.854 -0.981 1.146) 2.390 17.798 ( 0.472 0.450 0.110) 0.661 17.808 ( -0.919 -0.515 0.247) 1.082 20.303 ( -0.277 -0.105 -4.515) 4.524 20.311 ( -0.030 -0.119 -4.499) 4.501 20.457 ( 0.454 0.145 4.156) 4.183 20.460 ( 0.306 0.308 4.072) 4.095 21.243 ( 3.452 1.339 -11.289) 11.881 21.585 ( -2.034 -1.707 5.997) 6.558 22.316 ( 0.361 0.144 -0.036) 0.390 22.320 ( -0.195 -0.195 -0.019) 0.276 27.887 ( 0.022 -0.165 -1.698) 1.706 27.942 ( 0.719 0.371 1.320) 1.548 27.968 ( -0.322 -0.569 -0.433) 0.784 27.984 ( 0.693 0.157 0.613) 0.939 32.308 ( 0.019 -0.041 -0.009) 0.046 32.309 ( -0.022 -0.000 0.035) 0.041 35.739 ( 1.576 1.158 -7.682) 7.927 35.917 ( 3.873 5.299 -13.227) 14.766 36.102 ( -4.589 -3.490 10.172) 11.692 36.574 ( -4.741 0.933 19.741) 20.324 41.998 ( -1.168 3.055 -3.390) 4.711 42.070 ( 1.564 5.394 1.140) 5.731 42.694 ( -2.599 -3.198 0.574) 4.161 43.050 ( -8.420 -3.427 19.939) 21.914 45.017 ( 3.719 1.486 -4.048) 5.694 45.225 ( -1.876 -1.994 5.706) 6.329 ======================= Grid point 14 (10/65) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -15.637 -4.020 -14.478) 21.686 1.580 ( -19.850 -12.336 -8.573) 24.894 2.039 ( -6.541 0.303 2.078) 6.870 2.181 ( -17.321 -2.648 -4.344) 18.052 2.462 ( -4.441 4.343 -6.934) 9.309 2.665 ( 2.116 -6.657 1.217) 7.090 2.814 ( -2.926 1.564 1.833) 3.791 2.886 ( 9.068 0.993 -4.350) 10.106 2.983 ( 1.562 -0.966 3.768) 4.191 3.097 ( -1.214 -3.912 3.082) 5.126 3.209 ( -1.237 7.346 -1.574) 7.614 3.320 ( 4.936 1.941 2.096) 5.704 3.481 ( -0.936 0.522 0.506) 1.185 3.539 ( 0.811 4.209 0.770) 4.355 3.600 ( -0.112 -4.398 4.619) 6.379 3.708 ( 1.332 2.944 4.839) 5.819 3.901 ( 0.463 -0.829 -1.336) 1.639 3.937 ( -1.484 0.671 -1.276) 2.069 4.111 ( -3.188 -3.909 -0.015) 5.044 4.177 ( 3.621 2.680 1.052) 4.626 4.352 ( -3.391 4.997 -1.594) 6.246 4.450 ( -1.860 0.969 -0.166) 2.104 4.686 ( 1.464 -0.180 1.520) 2.118 4.789 ( -3.662 -1.641 -2.763) 4.872 5.012 ( 4.665 -1.097 -2.596) 5.450 5.022 ( 1.950 0.206 2.425) 3.119 5.131 ( 3.867 -0.772 1.916) 4.384 5.216 ( 5.489 -3.916 -5.683) 8.819 5.309 ( 1.147 2.564 -5.057) 5.784 5.476 ( -4.119 5.373 0.543) 6.792 5.611 ( 0.945 -4.126 4.535) 6.203 5.707 ( -3.043 2.532 4.048) 5.662 5.891 ( -2.097 -1.653 1.163) 2.913 5.931 ( 2.502 0.619 -0.919) 2.736 6.429 ( -14.671 -9.887 -5.496) 18.525 6.630 ( 24.930 8.682 -4.024) 26.704 10.885 ( 0.681 -0.455 -0.413) 0.917 10.976 ( -0.065 -1.870 2.343) 2.999 11.075 ( 2.929 0.867 -1.225) 3.291 11.170 ( -0.517 1.548 1.556) 2.255 13.600 ( 0.576 -1.555 -0.374) 1.700 13.640 ( -0.060 0.024 0.631) 0.635 13.666 ( -2.657 0.922 -0.027) 2.813 13.680 ( -0.277 0.500 -0.043) 0.573 17.479 ( 0.626 0.536 -0.878) 1.204 17.528 ( -2.203 -0.928 0.666) 2.482 17.801 ( -0.965 -0.448 0.424) 1.145 17.806 ( 0.186 0.296 0.026) 0.351 20.231 ( -0.178 -0.025 -3.456) 3.460 20.240 ( -0.032 -0.107 -3.680) 3.681 20.524 ( 0.518 0.125 3.002) 3.048 20.528 ( 0.304 0.215 3.220) 3.242 21.096 ( 5.651 1.747 -12.315) 13.662 21.653 ( -1.049 -0.600 4.253) 4.421 22.318 ( -0.107 -0.107 0.058) 0.162 22.321 ( 0.477 0.166 0.001) 0.505 27.866 ( 0.602 0.248 -1.079) 1.260 27.950 ( -0.413 -0.582 -0.625) 0.949 27.978 ( 0.778 0.152 1.423) 1.629 28.001 ( 0.571 0.232 0.583) 0.848 32.308 ( 0.055 -0.039 0.004) 0.067 32.309 ( -0.011 0.023 0.038) 0.046 35.640 ( 1.158 0.046 -5.675) 5.792 35.760 ( 0.866 2.862 -10.313) 10.738 36.186 ( -5.643 -2.660 7.414) 9.689 36.863 ( -7.534 -0.790 21.276) 22.584 41.948 ( -1.501 1.919 -2.285) 3.340 42.143 ( 2.779 5.122 1.056) 5.922 42.605 ( -8.229 -4.936 -1.369) 9.693 43.312 ( -18.258 -6.945 30.775) 36.451 45.023 ( 4.972 1.872 -1.735) 5.589 45.302 ( -1.083 -1.018 5.668) 5.859 ======================= Grid point 15 (11/65) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -17.426 -3.702 -16.238) 24.105 1.143 ( -27.593 -10.059 -6.888) 30.166 1.655 ( -45.575 -5.508 -7.901) 46.582 1.951 ( -10.007 -0.819 -2.108) 10.259 2.478 ( 5.190 3.399 -2.408) 6.655 2.728 ( 8.292 -3.866 2.567) 9.503 2.837 ( -1.958 1.865 3.028) 4.060 2.943 ( 8.250 3.204 -1.454) 8.969 3.050 ( 1.351 -2.172 1.998) 3.245 3.114 ( 1.646 -3.688 2.085) 4.545 3.198 ( -0.193 4.135 -3.058) 5.146 3.418 ( 5.787 -0.160 2.759) 6.413 3.483 ( -1.909 0.462 0.536) 2.036 3.568 ( 1.752 4.918 -1.660) 5.479 3.635 ( -6.416 -0.251 3.735) 7.429 3.751 ( 1.817 -2.385 1.087) 3.189 3.882 ( -1.219 -1.129 -0.717) 1.810 3.901 ( -1.503 0.357 -1.585) 2.213 4.030 ( -8.639 -3.161 2.203) 9.460 4.238 ( 5.564 1.060 -3.584) 6.703 4.383 ( -0.062 9.186 3.391) 9.792 4.451 ( 1.419 1.253 0.332) 1.922 4.665 ( -1.558 -5.100 -3.469) 6.362 4.805 ( 2.114 3.041 5.164) 6.355 4.998 ( 5.433 -2.460 -2.801) 6.589 5.047 ( -1.788 -1.088 0.216) 2.104 5.133 ( 7.310 -2.187 -7.402) 10.630 5.186 ( 4.450 -4.701 -1.145) 6.574 5.251 ( 3.217 2.574 -3.838) 5.631 5.501 ( -4.511 7.397 2.882) 9.131 5.670 ( -0.197 -0.582 1.759) 1.864 5.791 ( -0.726 1.812 6.333) 6.627 5.853 ( -6.569 -2.910 0.263) 7.190 5.914 ( 0.607 -0.099 -2.678) 2.747 6.141 ( -11.400 -6.422 -7.021) 14.849 6.849 ( 22.511 5.536 -3.046) 23.381 10.885 ( 0.007 0.176 0.026) 0.179 10.996 ( -1.253 -1.875 2.304) 3.224 11.108 ( 5.134 0.066 -0.212) 5.139 11.198 ( -0.738 1.808 1.156) 2.269 13.593 ( 0.709 -1.206 -0.248) 1.421 13.641 ( -2.356 0.522 0.090) 2.414 13.652 ( -0.472 0.374 0.551) 0.816 13.674 ( -0.559 -0.004 -0.253) 0.613 17.472 ( 0.329 0.201 -0.579) 0.696 17.510 ( -2.079 -0.565 0.270) 2.172 17.798 ( -0.947 -0.252 0.611) 1.155 17.807 ( -0.070 0.086 -0.071) 0.132 20.184 ( -0.051 -0.007 -1.843) 1.844 20.188 ( -0.027 -0.041 -2.174) 2.175 20.570 ( 0.523 0.113 1.641) 1.726 20.574 ( 0.261 0.072 1.703) 1.724 20.946 ( 6.109 1.283 -13.400) 14.783 21.698 ( -0.603 -0.166 2.148) 2.237 22.318 ( -0.048 -0.037 0.081) 0.101 22.327 ( 0.470 0.105 0.009) 0.481 27.864 ( 1.030 0.449 -0.406) 1.194 27.933 ( -0.650 -0.608 -0.197) 0.912 28.006 ( 0.913 0.024 0.760) 1.188 28.017 ( 0.383 0.294 0.462) 0.668 32.308 ( 0.051 -0.020 0.007) 0.055 32.310 ( -0.010 0.020 0.022) 0.031 35.575 ( 0.628 -0.736 -2.582) 2.757 35.629 ( -0.594 1.540 -6.222) 6.437 36.214 ( -5.749 -1.389 3.768) 7.013 37.153 ( -7.078 -1.058 21.988) 23.123 41.916 ( -0.951 0.979 -1.051) 1.723 42.211 ( 2.815 3.736 0.582) 4.714 42.460 ( -9.486 -3.902 -1.680) 10.394 43.737 ( -23.039 -5.985 49.925) 55.309 45.064 ( 4.636 1.289 -0.383) 4.827 45.373 ( -0.782 -0.413 3.946) 4.044 ======================= Grid point 16 (12/65) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( -22.023 0.000 0.000) 22.023 0.735 ( -34.698 0.000 0.000) 34.698 1.067 ( -53.411 0.000 0.000) 53.411 1.824 ( -9.173 0.000 0.000) 9.173 2.491 ( 2.459 -0.000 -0.000) 2.459 2.827 ( 7.127 -0.000 -0.000) 7.127 2.867 ( -0.548 0.000 0.000) 0.548 3.014 ( 5.840 -0.000 -0.000) 5.840 3.063 ( 1.422 -0.000 -0.000) 1.422 3.143 ( -0.114 0.000 0.000) 0.114 3.179 ( 3.107 -0.000 -0.000) 3.107 3.456 ( -3.352 0.000 0.000) 3.352 3.515 ( 6.516 -0.000 -0.000) 6.516 3.566 ( -2.185 0.000 0.000) 2.185 3.605 ( -3.891 0.000 0.000) 3.891 3.795 ( 4.593 -0.000 -0.000) 4.593 3.852 ( -2.449 0.000 0.000) 2.449 3.857 ( -3.300 0.000 0.000) 3.300 3.977 ( -7.049 0.000 0.000) 7.049 4.238 ( 3.562 -0.000 -0.000) 3.562 4.455 ( 1.019 -0.000 -0.000) 1.019 4.523 ( 2.854 -0.000 -0.000) 2.854 4.571 ( -0.481 0.000 0.000) 0.481 4.890 ( -0.991 0.000 0.000) 0.991 5.002 ( -1.614 0.000 0.000) 1.614 5.035 ( 8.818 -0.000 -0.000) 8.818 5.106 ( 6.117 -0.000 -0.000) 6.117 5.188 ( 6.696 -0.000 -0.000) 6.696 5.265 ( 1.608 -0.000 -0.000) 1.608 5.535 ( -2.321 0.000 0.000) 2.321 5.638 ( -4.700 0.000 0.000) 4.700 5.724 ( -15.606 0.000 0.000) 15.606 5.876 ( 0.804 -0.000 -0.000) 0.804 5.894 ( -0.693 0.000 0.000) 0.693 5.958 ( -3.647 0.000 0.000) 3.647 7.011 ( 14.769 -0.000 -0.000) 14.769 10.885 ( -0.309 0.000 0.000) 0.309 11.013 ( 0.039 -0.000 -0.000) 0.039 11.155 ( 4.368 -0.000 -0.000) 4.368 11.208 ( -0.744 0.000 0.000) 0.744 13.593 ( 0.593 -0.000 -0.000) 0.593 13.621 ( -2.111 0.000 0.000) 2.111 13.658 ( -0.144 0.000 0.000) 0.144 13.664 ( -0.407 0.000 0.000) 0.407 17.470 ( 0.198 -0.000 -0.000) 0.198 17.493 ( -1.574 0.000 0.000) 1.574 17.796 ( -0.733 0.000 0.000) 0.733 17.805 ( -0.174 0.000 0.000) 0.174 20.168 ( 0.056 -0.000 -0.000) 0.056 20.169 ( -0.072 0.000 0.000) 0.072 20.589 ( 0.420 -0.000 -0.000) 0.420 20.591 ( 0.188 -0.000 -0.000) 0.188 20.810 ( -0.092 0.000 0.000) 0.092 21.711 ( -0.400 0.000 0.000) 0.400 22.318 ( -0.026 0.000 0.000) 0.026 22.331 ( 0.358 -0.000 -0.000) 0.358 27.873 ( 0.974 -0.000 -0.000) 0.974 27.926 ( -0.291 0.000 0.000) 0.291 28.020 ( 0.682 -0.000 -0.000) 0.682 28.025 ( 0.223 -0.000 -0.000) 0.223 32.309 ( 0.006 -0.000 -0.000) 0.006 32.310 ( 0.004 -0.000 -0.000) 0.004 35.558 ( 0.276 -0.000 -0.000) 0.276 35.568 ( -0.663 0.000 0.000) 0.663 36.190 ( -4.581 0.000 0.000) 4.581 37.395 ( 2.465 -0.000 -0.000) 2.465 41.904 ( -0.448 0.000 0.000) 0.448 42.252 ( 2.116 -0.000 -0.000) 2.116 42.346 ( -7.335 0.000 0.000) 7.335 44.347 ( 4.720 -0.000 -0.000) 4.720 45.106 ( 3.446 -0.000 -0.000) 3.446 45.405 ( -0.748 0.000 0.000) 0.748 ======================= Grid point 19 (13/65) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -0.000 8.587 12.929) 15.521 1.649 ( -0.000 13.276 16.273) 21.001 2.159 ( -0.000 -2.408 4.210) 4.850 2.277 ( -0.000 -0.340 3.346) 3.363 2.465 ( -0.000 2.233 2.448) 3.314 2.758 ( 0.000 3.690 0.600) 3.738 2.760 ( 0.000 7.086 0.059) 7.086 2.853 ( -0.000 -12.757 -1.775) 12.880 3.014 ( -0.000 -2.219 -0.146) 2.224 3.154 ( 0.000 -1.950 -1.595) 2.519 3.278 ( -0.000 -3.500 4.218) 5.481 3.342 ( 0.000 1.498 -5.586) 5.783 3.398 ( -0.000 5.459 2.476) 5.994 3.499 ( -0.000 -5.667 0.305) 5.675 3.586 ( 0.000 2.009 -0.616) 2.102 3.592 ( 0.000 3.672 -2.274) 4.319 3.753 ( 0.000 8.428 -4.426) 9.519 3.929 ( -0.000 -0.623 1.884) 1.984 3.999 ( 0.000 0.013 -0.515) 0.515 4.402 ( -0.000 0.469 2.101) 2.153 4.404 ( 0.000 4.960 0.641) 5.001 4.457 ( -0.000 -0.520 2.635) 2.686 4.686 ( 0.000 2.700 -0.077) 2.701 4.884 ( -0.000 -1.911 2.607) 3.232 4.968 ( 0.000 -3.832 -3.300) 5.057 4.989 ( 0.000 -1.542 -3.430) 3.761 5.047 ( 0.000 -0.473 -2.119) 2.171 5.293 ( -0.000 -3.961 0.288) 3.972 5.423 ( -0.000 -3.730 0.002) 3.730 5.445 ( 0.000 -0.480 -6.197) 6.216 5.615 ( 0.000 3.531 1.179) 3.723 5.668 ( -0.000 0.611 3.861) 3.909 5.751 ( -0.000 3.799 4.407) 5.818 6.011 ( 0.000 -1.049 -3.970) 4.107 6.050 ( 0.000 4.286 -4.349) 6.106 7.096 ( -0.000 -13.276 -3.066) 13.625 10.845 ( 0.000 -1.117 -1.226) 1.658 10.935 ( 0.000 3.533 0.727) 3.607 11.090 ( -0.000 -4.111 -0.789) 4.186 11.177 ( 0.000 0.068 -0.503) 0.508 13.624 ( -0.000 -1.591 -0.453) 1.654 13.631 ( -0.000 0.064 0.804) 0.807 13.638 ( -0.000 0.971 0.460) 1.075 13.705 ( -0.000 1.627 0.686) 1.766 17.471 ( 0.000 1.286 -0.605) 1.421 17.547 ( -0.000 -0.697 1.735) 1.869 17.786 ( 0.000 0.318 0.056) 0.323 17.820 ( -0.000 -0.443 0.380) 0.584 20.372 ( -0.000 0.159 3.424) 3.428 20.376 ( -0.000 0.357 4.502) 4.516 20.392 ( 0.000 -0.117 -4.664) 4.666 20.393 ( 0.000 -0.090 -3.758) 3.760 21.379 ( 0.000 0.521 -10.022) 10.036 21.555 ( -0.000 -5.088 5.728) 7.662 22.312 ( 0.000 -0.011 -0.129) 0.129 22.327 ( -0.000 -0.293 -0.114) 0.314 27.913 ( 0.000 -0.285 -0.507) 0.581 27.924 ( -0.000 0.532 0.385) 0.657 27.957 ( -0.000 -0.800 -0.225) 0.831 27.982 ( 0.000 -0.020 -0.567) 0.567 32.308 ( -0.000 -0.065 -0.024) 0.069 32.309 ( -0.000 -0.012 0.021) 0.024 35.842 ( 0.000 3.094 -7.869) 8.455 35.969 ( 0.000 11.851 -12.416) 17.164 36.008 ( -0.000 -5.254 12.102) 13.193 36.292 ( -0.000 5.611 17.190) 18.083 41.978 ( 0.000 4.878 -0.401) 4.895 42.084 ( 0.000 12.469 -4.901) 13.398 42.596 ( -0.000 -4.448 9.542) 10.528 42.830 ( -0.000 4.058 15.250) 15.781 45.061 ( 0.000 -0.158 -6.857) 6.859 45.198 ( -0.000 -3.279 3.956) 5.138 ======================= Grid point 20 (14/65) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 3.891 3.330 7.044) 8.709 1.949 ( -2.436 3.740 6.998) 8.300 1.992 ( -14.421 -1.439 -2.071) 14.640 2.341 ( 14.381 -4.565 -1.867) 15.203 2.423 ( -9.769 -6.030 -0.863) 11.513 2.738 ( 0.015 -3.117 -3.179) 4.452 2.809 ( 6.700 -6.463 -2.476) 9.632 2.925 ( 4.619 13.218 6.319) 15.361 3.008 ( -0.512 -0.014 1.527) 1.610 3.168 ( -1.760 0.517 3.613) 4.052 3.219 ( -5.242 8.041 -6.068) 11.356 3.314 ( -3.716 -1.992 0.705) 4.275 3.461 ( 0.772 -0.148 0.142) 0.799 3.519 ( -0.655 4.100 4.455) 6.090 3.536 ( -6.561 -4.792 2.842) 8.607 3.620 ( -0.866 2.470 0.391) 2.646 3.768 ( 8.805 7.494 -2.527) 11.835 3.956 ( -0.785 0.060 1.243) 1.472 3.975 ( -0.247 -1.625 -0.480) 1.712 4.416 ( -4.326 2.119 1.737) 5.121 4.445 ( -2.064 -1.084 1.870) 2.988 4.494 ( -1.417 1.929 0.955) 2.576 4.714 ( 0.591 2.151 0.284) 2.249 4.861 ( 0.114 1.564 -1.370) 2.083 4.919 ( 1.177 -1.990 -1.347) 2.676 4.946 ( 2.435 -0.053 -3.603) 4.349 5.033 ( -1.077 -2.136 1.768) 2.975 5.204 ( 2.692 -1.927 -7.570) 8.262 5.340 ( 0.332 2.468 -5.596) 6.125 5.475 ( 0.509 -7.498 6.397) 9.869 5.646 ( -2.785 2.771 1.596) 4.240 5.733 ( -0.002 0.834 2.839) 2.959 5.843 ( 0.221 0.529 3.925) 3.966 5.903 ( -1.210 -1.064 -3.897) 4.217 6.062 ( 12.743 5.730 -6.241) 15.302 6.923 ( -5.947 -12.477 -5.020) 14.705 10.827 ( 2.185 -1.640 -1.149) 2.963 10.963 ( -1.051 3.231 0.638) 3.457 11.062 ( 0.946 -2.793 -0.663) 3.023 11.170 ( -0.907 0.113 0.486) 1.036 13.605 ( 0.204 -1.836 -0.619) 1.948 13.640 ( -0.822 0.281 0.767) 1.159 13.658 ( 0.893 0.835 0.441) 1.300 13.721 ( -1.121 1.661 0.698) 2.121 17.469 ( 0.355 1.178 -0.621) 1.378 17.566 ( -0.789 -0.997 1.413) 1.901 17.791 ( 0.191 0.618 0.157) 0.666 17.822 ( -0.418 -0.620 0.415) 0.855 20.307 ( -0.197 -0.123 -4.579) 4.585 20.310 ( 0.107 -0.125 -4.610) 4.613 20.450 ( 0.231 0.201 3.975) 3.987 20.456 ( 0.132 0.399 4.204) 4.225 21.203 ( 0.927 0.536 -11.291) 11.341 21.618 ( -1.030 -2.564 4.921) 5.644 22.311 ( 0.142 0.076 -0.110) 0.195 22.323 ( -0.090 -0.264 -0.076) 0.289 27.888 ( -0.072 -0.670 -1.713) 1.841 27.932 ( 0.280 0.565 0.306) 0.701 27.966 ( 0.401 -0.185 0.794) 0.909 27.976 ( 0.040 -0.188 -0.006) 0.192 32.307 ( 0.006 -0.091 -0.027) 0.095 32.309 ( -0.017 -0.019 0.030) 0.039 35.726 ( -0.123 2.331 -7.196) 7.566 35.843 ( 2.809 7.528 -10.811) 13.470 36.171 ( -2.037 -5.225 11.353) 12.662 36.623 ( -0.871 5.329 18.000) 18.793 41.998 ( 0.583 5.239 -1.446) 5.466 42.068 ( -0.632 8.299 -2.910) 8.817 42.729 ( -0.921 -6.248 8.715) 10.762 43.137 ( -1.487 1.700 19.415) 19.546 44.966 ( 1.388 0.986 -4.900) 5.187 45.255 ( -0.946 -2.888 5.376) 6.176 ======================= Grid point 21 (15/65) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -15.581 -5.743 -12.521) 20.797 1.832 ( -6.506 -5.345 -2.335) 8.738 2.125 ( 2.882 -1.118 2.996) 4.305 2.256 ( -10.496 -0.744 5.612) 11.925 2.508 ( 12.625 0.886 0.201) 12.658 2.678 ( 1.899 -3.383 -1.647) 4.214 2.771 ( -0.453 -2.129 -4.723) 5.200 2.980 ( -1.959 -1.123 2.663) 3.492 3.030 ( -13.553 3.328 -2.679) 14.210 3.169 ( -3.293 -0.458 0.692) 3.396 3.196 ( -0.191 -1.612 0.237) 1.640 3.267 ( -1.693 10.168 1.351) 10.396 3.441 ( 4.793 5.320 -3.225) 7.853 3.559 ( -3.055 0.253 1.578) 3.448 3.598 ( -0.719 -8.702 6.400) 10.826 3.689 ( 0.524 8.566 6.066) 10.510 3.861 ( 8.755 4.036 -3.402) 10.223 3.928 ( -1.015 -2.822 -0.838) 3.114 4.014 ( 0.432 2.378 4.324) 4.953 4.360 ( -11.326 -6.046 0.965) 12.875 4.423 ( -3.338 4.056 0.169) 5.256 4.491 ( -1.846 2.424 -0.990) 3.203 4.700 ( -2.531 0.123 0.560) 2.596 4.839 ( -1.104 -0.447 -4.552) 4.706 4.904 ( 5.751 -0.366 -3.047) 6.519 4.981 ( 2.398 3.297 4.132) 5.804 5.055 ( 3.247 0.275 -2.263) 3.967 5.114 ( 4.645 -4.021 -3.435) 7.038 5.267 ( 2.322 1.345 -7.405) 7.877 5.539 ( -1.118 -2.756 6.238) 6.911 5.643 ( -4.753 -0.501 1.812) 5.112 5.771 ( -2.582 1.630 2.966) 4.257 5.869 ( 3.509 -0.597 -0.484) 3.592 5.914 ( -0.154 0.887 2.505) 2.662 6.154 ( 21.353 5.621 -5.757) 22.819 6.679 ( -9.622 -11.141 -6.679) 16.165 10.831 ( 3.871 -1.597 -0.808) 4.265 10.977 ( -0.801 0.770 1.042) 1.523 11.048 ( 0.880 -0.519 -1.170) 1.553 11.184 ( -0.787 1.056 1.665) 2.123 13.588 ( 0.515 -1.731 -0.569) 1.894 13.647 ( -0.610 0.239 0.709) 0.965 13.674 ( 0.411 0.580 0.130) 0.723 13.724 ( -2.438 1.453 0.621) 2.905 17.469 ( 0.382 0.827 -0.577) 1.078 17.568 ( -1.623 -1.039 0.880) 2.119 17.800 ( 0.228 0.600 0.184) 0.667 17.820 ( -0.797 -0.579 0.502) 1.105 20.234 ( -0.128 -0.088 -3.608) 3.611 20.239 ( 0.069 -0.055 -3.703) 3.704 20.514 ( 0.439 0.130 2.952) 2.987 20.523 ( 0.196 0.302 3.204) 3.224 21.029 ( 1.766 0.497 -10.750) 10.905 21.673 ( -0.887 -0.973 3.682) 3.911 22.313 ( 0.341 0.127 -0.058) 0.368 22.320 ( -0.092 -0.177 0.002) 0.200 27.858 ( 0.218 -0.368 -1.356) 1.422 27.943 ( 0.749 0.449 -0.189) 0.894 27.972 ( -0.093 -0.518 0.595) 0.794 27.989 ( 0.576 0.236 0.760) 0.982 32.307 ( 0.046 -0.087 -0.022) 0.101 32.309 ( -0.008 -0.009 0.032) 0.034 35.628 ( 0.059 0.928 -5.157) 5.240 35.733 ( 1.628 4.483 -8.669) 9.894 36.286 ( -4.105 -3.974 8.501) 10.242 36.934 ( -1.111 3.667 16.406) 16.848 41.981 ( -1.719 3.723 -2.432) 4.768 42.090 ( 2.434 5.903 -0.538) 6.408 42.769 ( -7.761 -6.191 4.770) 11.014 43.483 ( -1.623 -0.835 22.995) 23.067 44.940 ( 3.064 2.113 -1.749) 4.113 45.327 ( -1.226 -1.906 5.680) 6.115 ======================= Grid point 22 (16/65) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -18.587 -4.027 -11.650) 22.303 1.588 ( -17.720 -7.441 -4.487) 19.736 2.136 ( -5.548 0.060 0.400) 5.563 2.310 ( -1.094 -3.468 5.102) 6.265 2.487 ( -23.662 6.632 -6.284) 25.365 2.644 ( 1.506 -4.175 -0.030) 4.438 2.713 ( 11.132 -0.759 -0.003) 11.158 2.913 ( -7.261 1.144 1.384) 7.480 3.035 ( 0.062 -0.025 3.723) 3.724 3.092 ( -0.449 -3.350 -0.993) 3.523 3.194 ( 1.813 -0.748 -3.290) 3.830 3.351 ( 1.001 4.589 2.347) 5.251 3.490 ( 2.275 5.972 -0.605) 6.419 3.548 ( -1.212 3.437 -0.394) 3.666 3.654 ( 2.561 -8.430 4.205) 9.763 3.811 ( -2.743 2.790 3.188) 5.047 3.867 ( 1.804 4.284 -2.528) 5.292 3.897 ( 1.784 -2.154 -1.284) 3.078 4.114 ( 0.356 0.906 3.262) 3.405 4.233 ( -8.612 -4.563 0.305) 9.751 4.431 ( -3.248 7.622 1.739) 8.465 4.461 ( -2.489 2.375 -0.880) 3.551 4.685 ( -1.340 -3.353 -1.893) 4.077 4.779 ( 0.852 1.737 0.575) 2.018 4.915 ( 3.474 -1.654 -1.106) 4.004 4.978 ( 7.258 -2.722 -7.422) 10.732 5.072 ( -0.053 0.130 2.187) 2.191 5.129 ( 0.650 -6.181 -3.359) 7.064 5.158 ( 6.167 3.745 -4.196) 8.347 5.604 ( -5.894 6.458 2.444) 9.079 5.684 ( 0.245 -4.222 7.048) 8.220 5.804 ( -1.489 1.913 2.330) 3.363 5.883 ( 2.232 0.905 -1.291) 2.733 5.940 ( -2.493 0.461 1.260) 2.831 6.348 ( 23.062 1.825 -2.618) 23.282 6.399 ( -8.320 -6.673 -6.665) 12.577 10.853 ( 3.672 -0.772 -0.337) 3.767 10.998 ( 0.626 -1.176 1.621) 2.098 11.035 ( 1.419 0.610 -1.304) 2.022 11.214 ( -0.735 1.450 1.452) 2.179 13.578 ( 0.733 -1.181 -0.350) 1.433 13.655 ( -0.389 0.171 0.651) 0.778 13.675 ( -0.307 0.224 -0.311) 0.491 13.712 ( -3.154 0.911 0.494) 3.320 17.466 ( 0.254 0.374 -0.394) 0.600 17.554 ( -2.189 -0.665 0.373) 2.318 17.807 ( 0.049 0.302 0.091) 0.320 17.818 ( -0.930 -0.328 0.529) 1.119 20.184 ( 0.032 -0.099 -2.054) 2.057 20.189 ( -0.059 0.040 -2.057) 2.058 20.558 ( 0.574 0.078 1.582) 1.685 20.569 ( 0.245 0.139 1.717) 1.740 20.885 ( 1.372 0.252 -7.941) 8.063 21.711 ( -0.673 -0.254 1.962) 2.090 22.317 ( 0.487 0.094 -0.014) 0.496 22.319 ( -0.049 -0.074 0.047) 0.101 27.845 ( 0.818 0.027 -0.630) 1.033 27.940 ( -0.147 -0.157 -0.390) 0.446 27.986 ( 0.970 -0.158 0.558) 1.130 28.008 ( 0.476 0.304 0.570) 0.802 32.307 ( 0.090 -0.050 -0.008) 0.103 32.310 ( 0.004 0.006 0.023) 0.025 35.567 ( 0.184 -0.303 -2.245) 2.272 35.636 ( -0.147 2.352 -5.480) 5.965 36.332 ( -5.722 -2.013 4.395) 7.491 37.191 ( 0.730 1.686 11.799) 11.941 41.943 ( -1.923 1.682 -1.364) 2.896 42.145 ( 3.740 3.719 -0.039) 5.275 42.684 ( -12.679 -4.106 1.152) 13.377 43.881 ( 2.994 -1.218 22.994) 23.220 44.978 ( 3.614 1.901 0.479) 4.111 45.394 ( -1.147 -0.863 4.169) 4.410 ======================= Grid point 23 (17/65) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -21.622 0.000 0.000) 21.622 1.315 ( -24.260 0.000 0.000) 24.260 2.045 ( -11.715 0.000 0.000) 11.715 2.048 ( -45.476 0.000 0.000) 45.476 2.414 ( 7.083 -0.000 -0.000) 7.083 2.664 ( 4.463 -0.000 -0.000) 4.463 2.837 ( 12.506 -0.000 -0.000) 12.506 2.894 ( -2.680 0.000 0.000) 2.680 3.048 ( -0.262 0.000 0.000) 0.262 3.119 ( 2.661 -0.000 -0.000) 2.661 3.161 ( 1.021 -0.000 -0.000) 1.021 3.400 ( 2.662 -0.000 -0.000) 2.662 3.507 ( -0.562 0.000 0.000) 0.562 3.557 ( 0.564 -0.000 -0.000) 0.564 3.704 ( 4.337 -0.000 -0.000) 4.337 3.762 ( -8.938 0.000 0.000) 8.938 3.883 ( -0.482 0.000 0.000) 0.482 3.894 ( 1.252 -0.000 -0.000) 1.252 4.137 ( -8.720 0.000 0.000) 8.720 4.146 ( 3.088 -0.000 -0.000) 3.088 4.443 ( -0.195 0.000 0.000) 0.195 4.504 ( -0.739 0.000 0.000) 0.739 4.597 ( -2.506 0.000 0.000) 2.506 4.854 ( 8.057 -0.000 -0.000) 8.057 4.907 ( -0.882 0.000 0.000) 0.882 4.967 ( 6.202 -0.000 -0.000) 6.202 5.047 ( 1.512 -0.000 -0.000) 1.512 5.097 ( 1.208 -0.000 -0.000) 1.208 5.205 ( 4.484 -0.000 -0.000) 4.484 5.603 ( -4.496 0.000 0.000) 4.496 5.715 ( -3.108 0.000 0.000) 3.108 5.838 ( 1.741 -0.000 -0.000) 1.741 5.901 ( 0.328 -0.000 -0.000) 0.328 5.917 ( -4.164 0.000 0.000) 4.164 6.156 ( -14.265 0.000 0.000) 14.265 6.608 ( 25.488 -0.000 -0.000) 25.488 10.877 ( 1.850 -0.000 -0.000) 1.850 11.013 ( -0.037 0.000 0.000) 0.037 11.056 ( 4.635 -0.000 -0.000) 4.635 11.225 ( -0.819 0.000 0.000) 0.819 13.579 ( 0.807 -0.000 -0.000) 0.807 13.662 ( -0.155 0.000 0.000) 0.155 13.662 ( -1.188 0.000 0.000) 1.188 13.690 ( -2.787 0.000 0.000) 2.787 17.466 ( 0.205 -0.000 -0.000) 0.205 17.533 ( -2.342 0.000 0.000) 2.342 17.808 ( -0.122 0.000 0.000) 0.122 17.814 ( -0.926 0.000 0.000) 0.926 20.166 ( 0.066 -0.000 -0.000) 0.066 20.171 ( -0.100 0.000 0.000) 0.100 20.578 ( 0.628 -0.000 -0.000) 0.628 20.587 ( 0.255 -0.000 -0.000) 0.255 20.812 ( -0.127 0.000 0.000) 0.127 21.721 ( -0.603 0.000 0.000) 0.603 22.319 ( -0.031 0.000 0.000) 0.031 22.322 ( 0.530 -0.000 -0.000) 0.530 27.851 ( 1.176 -0.000 -0.000) 1.176 27.933 ( -0.364 0.000 0.000) 0.364 28.002 ( 1.146 -0.000 -0.000) 1.146 28.019 ( 0.428 -0.000 -0.000) 0.428 32.308 ( 0.095 -0.000 -0.000) 0.095 32.310 ( -0.008 0.000 0.000) 0.008 35.552 ( 0.343 -0.000 -0.000) 0.343 35.585 ( -0.975 0.000 0.000) 0.975 36.303 ( -6.395 0.000 0.000) 6.395 37.334 ( 3.454 -0.000 -0.000) 3.454 41.920 ( -1.357 0.000 0.000) 1.357 42.194 ( 3.710 -0.000 -0.000) 3.710 42.549 ( -12.890 0.000 0.000) 12.890 44.202 ( 10.147 -0.000 -0.000) 10.147 45.028 ( 3.883 -0.000 -0.000) 3.883 45.423 ( -0.926 0.000 0.000) 0.926 ======================= Grid point 28 (18/65) ======================= q-point: ( 0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 0.000 -7.120 -8.424) 11.030 1.980 ( 0.000 0.272 -1.722) 1.743 2.058 ( -0.000 -4.522 1.284) 4.701 2.307 ( -0.000 1.086 4.496) 4.625 2.428 ( -0.000 -4.552 -1.166) 4.699 2.628 ( 0.000 -0.381 -2.661) 2.688 2.761 ( -0.000 -6.606 4.051) 7.750 3.010 ( -0.000 -0.408 1.528) 1.581 3.082 ( 0.000 11.640 3.517) 12.160 3.155 ( 0.000 -0.218 -3.893) 3.899 3.287 ( 0.000 6.242 0.557) 6.267 3.342 ( 0.000 -0.820 -0.650) 1.046 3.388 ( 0.000 7.216 -3.088) 7.849 3.582 ( -0.000 -5.882 1.568) 6.088 3.671 ( -0.000 -5.788 2.727) 6.398 3.678 ( 0.000 7.839 0.152) 7.840 3.716 ( -0.000 4.850 5.052) 7.003 3.941 ( 0.000 -2.166 -1.086) 2.423 4.019 ( -0.000 1.986 4.858) 5.249 4.452 ( -0.000 -0.298 0.480) 0.565 4.505 ( 0.000 -0.051 -1.086) 1.087 4.531 ( -0.000 -0.060 4.253) 4.254 4.749 ( 0.000 2.201 0.300) 2.221 4.814 ( 0.000 1.228 -2.137) 2.464 4.834 ( 0.000 0.711 -3.080) 3.161 4.961 ( 0.000 4.392 -0.043) 4.392 5.027 ( 0.000 -1.506 -8.729) 8.858 5.049 ( 0.000 0.315 -0.580) 0.660 5.243 ( 0.000 1.804 -4.707) 5.041 5.544 ( -0.000 -11.293 6.831) 13.198 5.743 ( -0.000 5.224 4.608) 6.966 5.755 ( -0.000 -1.632 1.225) 2.040 5.816 ( 0.000 -1.952 -4.813) 5.194 5.904 ( 0.000 4.009 -2.217) 4.581 5.941 ( 0.000 2.684 0.443) 2.721 6.776 ( 0.000 -11.495 -7.279) 13.606 10.787 ( 0.000 -1.549 -1.071) 1.883 10.992 ( 0.000 3.098 -0.171) 3.102 11.033 ( -0.000 -2.823 -0.138) 2.826 11.193 ( -0.000 0.811 1.440) 1.652 13.583 ( -0.000 -1.686 -0.637) 1.802 13.658 ( 0.000 0.639 0.182) 0.665 13.664 ( -0.000 0.308 0.822) 0.877 13.750 ( -0.000 1.532 0.773) 1.716 17.465 ( 0.000 0.960 -0.461) 1.065 17.584 ( -0.000 -1.076 0.971) 1.450 17.798 ( 0.000 0.752 0.223) 0.784 17.828 ( -0.000 -0.661 0.494) 0.825 20.236 ( 0.000 -0.131 -3.771) 3.773 20.238 ( 0.000 -0.031 -3.581) 3.581 20.509 ( -0.000 0.156 2.939) 2.943 20.521 ( -0.000 0.334 3.201) 3.218 21.013 ( 0.000 0.264 -10.231) 10.234 21.682 ( -0.000 -1.168 3.390) 3.585 22.309 ( 0.000 0.108 -0.087) 0.139 22.321 ( -0.000 -0.208 -0.027) 0.209 27.856 ( 0.000 -0.755 -1.463) 1.646 27.934 ( 0.000 0.787 -0.034) 0.788 27.974 ( -0.000 -0.520 0.099) 0.530 27.982 ( -0.000 0.193 1.060) 1.078 32.306 ( -0.000 -0.114 -0.034) 0.119 32.309 ( -0.000 -0.025 0.021) 0.033 35.631 ( 0.000 1.824 -5.445) 5.742 35.712 ( 0.000 4.721 -7.339) 8.726 36.329 ( -0.000 -4.755 8.957) 10.141 36.941 ( -0.000 5.224 14.776) 15.672 42.004 ( 0.000 4.695 -1.212) 4.849 42.060 ( 0.000 5.708 -2.509) 6.235 42.858 ( -0.000 -7.110 8.812) 11.323 43.478 ( -0.000 1.187 18.031) 18.070 44.910 ( 0.000 2.292 -1.592) 2.791 45.340 ( -0.000 -2.226 5.572) 6.000 ======================= Grid point 30 (19/65) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( -8.840 -5.749 -9.759) 14.368 1.869 ( -12.887 -3.013 -1.597) 13.331 2.087 ( 6.345 -3.065 -0.518) 7.066 2.348 ( 5.512 -1.870 -1.550) 6.024 2.404 ( 3.102 -1.133 0.765) 3.390 2.677 ( -0.964 2.705 4.460) 5.305 2.799 ( -4.398 -2.423 3.566) 6.159 3.036 ( -0.413 -1.039 2.595) 2.825 3.064 ( -2.597 1.097 -4.266) 5.113 3.171 ( -1.049 3.207 -0.836) 3.476 3.246 ( -9.829 1.409 -1.722) 10.078 3.297 ( 3.324 0.043 0.079) 3.325 3.462 ( 0.007 10.828 1.221) 10.897 3.566 ( 1.605 2.241 -2.007) 3.410 3.617 ( -2.105 -9.823 1.152) 10.112 3.723 ( 6.652 -1.031 -1.032) 6.810 3.849 ( -0.056 5.369 3.696) 6.519 3.921 ( -1.258 -1.337 0.445) 1.889 4.145 ( -1.668 3.010 8.233) 8.923 4.409 ( -6.432 -3.658 -1.893) 7.637 4.485 ( 0.355 0.771 -1.766) 1.959 4.534 ( -8.029 0.020 3.662) 8.825 4.736 ( 0.193 0.169 -1.713) 1.732 4.760 ( -1.356 -0.046 -4.794) 4.983 4.831 ( 4.299 -0.033 0.072) 4.300 4.890 ( 1.793 0.886 -5.703) 6.043 5.040 ( 3.449 3.174 0.849) 4.763 5.044 ( 3.168 6.870 -3.194) 8.211 5.178 ( -4.733 -5.847 -0.579) 7.545 5.620 ( 6.826 -6.667 6.848) 11.745 5.720 ( -4.512 0.857 0.258) 4.600 5.782 ( 5.640 -2.666 -1.850) 6.507 5.854 ( -1.546 4.913 -0.546) 5.179 5.927 ( 9.158 6.423 1.048) 11.235 5.983 ( 0.499 -0.971 1.693) 2.014 6.565 ( -4.659 -8.921 -7.190) 12.369 10.778 ( 2.633 -0.969 -0.580) 2.865 10.997 ( -0.347 0.938 0.084) 1.004 11.022 ( 0.413 -1.025 -0.393) 1.173 11.224 ( -0.276 1.056 1.392) 1.769 13.567 ( 0.302 -1.047 -0.399) 1.160 13.662 ( -0.256 0.306 0.217) 0.454 13.677 ( -0.017 0.208 0.322) 0.384 13.761 ( -1.445 0.937 0.519) 1.799 17.463 ( 0.082 0.510 -0.270) 0.583 17.587 ( -0.939 -0.718 0.451) 1.265 17.805 ( 0.060 0.488 0.165) 0.518 17.831 ( -0.360 -0.418 0.388) 0.675 20.184 ( 0.023 -0.088 -2.129) 2.131 20.190 ( -0.034 0.013 -1.975) 1.975 20.550 ( 0.253 0.079 1.558) 1.581 20.566 ( 0.096 0.181 1.722) 1.734 20.871 ( 0.256 0.094 -6.396) 6.402 21.721 ( -0.300 -0.348 1.790) 1.848 22.310 ( 0.209 0.084 -0.039) 0.228 22.320 ( -0.022 -0.106 0.014) 0.109 27.834 ( 0.276 -0.384 -0.799) 0.929 27.939 ( 0.136 0.551 -0.056) 0.570 27.974 ( 0.300 -0.493 0.123) 0.590 28.000 ( 0.237 0.242 0.662) 0.744 32.305 ( 0.042 -0.075 -0.022) 0.089 32.310 ( 0.012 -0.015 0.012) 0.023 35.566 ( -0.032 0.730 -2.763) 2.858 35.637 ( 0.055 2.287 -4.089) 4.685 36.415 ( -2.369 -2.674 4.820) 5.999 37.171 ( 0.788 2.916 8.753) 9.259 41.990 ( -2.616 2.399 -1.111) 3.719 42.072 ( 3.367 3.082 -0.895) 4.652 42.905 ( -7.873 -4.376 4.446) 10.045 43.763 ( 5.762 -0.090 11.986) 13.299 44.931 ( 1.146 2.350 1.185) 2.871 45.411 ( -0.476 -1.115 3.808) 3.997 ======================= Grid point 31 (20/65) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -16.484 0.000 0.000) 16.484 1.696 ( -15.816 0.000 0.000) 15.816 2.130 ( 5.127 -0.000 -0.000) 5.127 2.344 ( -2.634 0.000 0.000) 2.634 2.506 ( 15.347 -0.000 -0.000) 15.347 2.713 ( -17.979 0.000 0.000) 17.979 2.714 ( -3.037 0.000 0.000) 3.037 2.987 ( -4.988 0.000 0.000) 4.988 3.075 ( 1.356 -0.000 -0.000) 1.356 3.120 ( -10.161 0.000 0.000) 10.161 3.134 ( -0.900 0.000 0.000) 0.900 3.357 ( 4.099 -0.000 -0.000) 4.099 3.504 ( -0.079 0.000 0.000) 0.079 3.564 ( -1.415 0.000 0.000) 1.415 3.610 ( 5.551 -0.000 -0.000) 5.551 3.781 ( 8.055 -0.000 -0.000) 8.055 3.890 ( -0.779 0.000 0.000) 0.779 3.898 ( -4.015 0.000 0.000) 4.015 4.210 ( -8.114 0.000 0.000) 8.114 4.287 ( -6.024 0.000 0.000) 6.024 4.458 ( -0.767 0.000 0.000) 0.767 4.542 ( -3.676 0.000 0.000) 3.676 4.671 ( -4.144 0.000 0.000) 4.144 4.724 ( 4.837 -0.000 -0.000) 4.837 4.864 ( 3.960 -0.000 -0.000) 3.960 4.910 ( 2.248 -0.000 -0.000) 2.248 5.006 ( 0.825 -0.000 -0.000) 0.825 5.092 ( 1.098 -0.000 -0.000) 1.098 5.128 ( 0.561 -0.000 -0.000) 0.561 5.696 ( -4.315 0.000 0.000) 4.315 5.737 ( 1.343 -0.000 -0.000) 1.343 5.830 ( -1.783 0.000 0.000) 1.783 5.839 ( 9.699 -0.000 -0.000) 9.699 5.979 ( -2.273 0.000 0.000) 2.273 6.106 ( 20.095 -0.000 -0.000) 20.095 6.394 ( -8.948 0.000 0.000) 8.948 10.806 ( 4.332 -0.000 -0.000) 4.332 11.006 ( 0.859 -0.000 -0.000) 0.859 11.015 ( -0.096 0.000 0.000) 0.096 11.237 ( -0.421 0.000 0.000) 0.421 13.565 ( 0.553 -0.000 -0.000) 0.553 13.664 ( -0.078 0.000 0.000) 0.078 13.677 ( -0.526 0.000 0.000) 0.526 13.748 ( -2.580 0.000 0.000) 2.580 17.463 ( 0.092 -0.000 -0.000) 0.092 17.575 ( -1.739 0.000 0.000) 1.739 17.809 ( 0.015 -0.000 -0.000) 0.015 17.829 ( -0.582 0.000 0.000) 0.582 20.165 ( 0.037 -0.000 -0.000) 0.037 20.172 ( -0.070 0.000 0.000) 0.070 20.567 ( 0.468 -0.000 -0.000) 0.468 20.582 ( 0.172 -0.000 -0.000) 0.172 20.814 ( -0.088 0.000 0.000) 0.088 21.732 ( -0.453 0.000 0.000) 0.453 22.312 ( 0.394 -0.000 -0.000) 0.394 22.320 ( -0.019 0.000 0.000) 0.019 27.832 ( 0.706 -0.000 -0.000) 0.706 27.939 ( -0.225 0.000 0.000) 0.225 27.980 ( 0.927 -0.000 -0.000) 0.927 28.010 ( 0.388 -0.000 -0.000) 0.388 32.306 ( 0.085 -0.000 -0.000) 0.085 32.310 ( 0.024 -0.000 -0.000) 0.024 35.546 ( 0.212 -0.000 -0.000) 0.212 35.602 ( -0.713 0.000 0.000) 0.713 36.415 ( -4.464 0.000 0.000) 4.464 37.274 ( 2.416 -0.000 -0.000) 2.416 41.959 ( -2.629 0.000 0.000) 2.629 42.114 ( 4.288 -0.000 -0.000) 4.288 42.818 ( -13.393 0.000 0.000) 13.393 43.971 ( 12.158 -0.000 -0.000) 12.158 44.969 ( 2.024 -0.000 -0.000) 2.024 45.438 ( -0.570 0.000 0.000) 0.570 ======================= Grid point 39 (21/65) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 0.000 -0.000 -0.000) 0.000 1.967 ( -0.000 0.000 0.000) 0.000 1.985 ( 0.000 -0.000 -0.000) 0.000 2.267 ( 0.000 -0.000 -0.000) 0.000 2.403 ( 0.000 -0.000 -0.000) 0.000 2.764 ( 0.000 -0.000 -0.000) 0.000 2.845 ( 0.000 -0.000 -0.000) 0.000 3.028 ( 0.000 -0.000 -0.000) 0.000 3.054 ( 0.000 -0.000 -0.000) 0.000 3.220 ( -0.000 0.000 0.000) 0.000 3.237 ( 0.000 -0.000 -0.000) 0.000 3.300 ( 0.000 -0.000 -0.000) 0.000 3.516 ( -0.000 0.000 0.000) 0.000 3.533 ( 0.000 -0.000 -0.000) 0.000 3.596 ( 0.000 -0.000 -0.000) 0.000 3.671 ( 0.000 -0.000 -0.000) 0.000 3.902 ( 0.000 -0.000 -0.000) 0.000 3.933 ( 0.000 -0.000 -0.000) 0.000 4.314 ( 0.000 -0.000 -0.000) 0.000 4.354 ( 0.000 -0.000 -0.000) 0.000 4.460 ( 0.000 -0.000 -0.000) 0.000 4.637 ( 0.000 -0.000 -0.000) 0.000 4.667 ( 0.000 -0.000 -0.000) 0.000 4.728 ( 0.000 -0.000 -0.000) 0.000 4.819 ( -0.000 0.000 0.000) 0.000 4.824 ( 0.000 -0.000 -0.000) 0.000 5.023 ( 0.000 -0.000 -0.000) 0.000 5.059 ( 0.000 -0.000 -0.000) 0.000 5.205 ( 0.000 -0.000 -0.000) 0.000 5.569 ( 0.000 -0.000 -0.000) 0.000 5.714 ( 0.000 -0.000 -0.000) 0.000 5.753 ( 0.000 -0.000 -0.000) 0.000 5.858 ( 0.000 -0.000 -0.000) 0.000 5.964 ( 0.000 -0.000 -0.000) 0.000 6.002 ( 0.000 -0.000 -0.000) 0.000 6.483 ( 0.000 -0.000 -0.000) 0.000 10.757 ( 0.000 -0.000 -0.000) 0.000 11.000 ( 0.000 -0.000 -0.000) 0.000 11.016 ( 0.000 -0.000 -0.000) 0.000 11.241 ( 0.000 -0.000 -0.000) 0.000 13.559 ( 0.000 -0.000 -0.000) 0.000 13.665 ( 0.000 -0.000 -0.000) 0.000 13.682 ( 0.000 -0.000 -0.000) 0.000 13.776 ( 0.000 -0.000 -0.000) 0.000 17.462 ( 0.000 -0.000 -0.000) 0.000 17.593 ( 0.000 -0.000 -0.000) 0.000 17.808 ( 0.000 -0.000 -0.000) 0.000 17.835 ( 0.000 -0.000 -0.000) 0.000 20.165 ( 0.000 -0.000 -0.000) 0.000 20.173 ( 0.000 -0.000 -0.000) 0.000 20.562 ( 0.000 -0.000 -0.000) 0.000 20.581 ( 0.000 -0.000 -0.000) 0.000 20.815 ( 0.000 -0.000 -0.000) 0.000 21.737 ( 0.000 -0.000 -0.000) 0.000 22.308 ( 0.000 -0.000 -0.000) 0.000 22.320 ( 0.000 -0.000 -0.000) 0.000 27.825 ( 0.000 -0.000 -0.000) 0.000 27.941 ( 0.000 -0.000 -0.000) 0.000 27.971 ( 0.000 -0.000 -0.000) 0.000 28.006 ( 0.000 -0.000 -0.000) 0.000 32.305 ( 0.000 -0.000 -0.000) 0.000 32.310 ( 0.000 -0.000 -0.000) 0.000 35.544 ( 0.000 -0.000 -0.000) 0.000 35.610 ( 0.000 -0.000 -0.000) 0.000 36.461 ( 0.000 -0.000 -0.000) 0.000 37.249 ( 0.000 -0.000 -0.000) 0.000 42.008 ( -0.000 0.000 0.000) 0.000 42.048 ( 0.000 -0.000 -0.000) 0.000 42.978 ( 0.000 -0.000 -0.000) 0.000 43.823 ( 0.000 -0.000 -0.000) 0.000 44.950 ( 0.000 -0.000 -0.000) 0.000 45.444 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 78 (22/65) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -0.000 0.000 20.684) 20.684 1.107 ( -0.000 0.000 20.684) 20.684 1.768 ( -0.000 0.000 29.391) 29.391 2.074 ( -0.000 0.000 10.249) 10.249 2.630 ( 0.000 -0.000 -5.839) 5.839 2.630 ( 0.000 -0.000 -5.839) 5.839 2.751 ( -0.000 0.000 2.499) 2.499 3.086 ( -0.000 0.000 1.630) 1.630 3.086 ( 0.000 0.000 1.630) 1.630 3.262 ( 0.000 -0.000 -6.767) 6.767 3.318 ( 0.000 -0.000 -4.010) 4.010 3.349 ( -0.000 -0.000 -0.907) 0.907 3.349 ( 0.000 0.000 -0.907) 0.907 3.495 ( -0.000 -0.000 0.472) 0.472 3.495 ( 0.000 0.000 0.472) 0.472 3.708 ( 0.000 -0.000 -4.742) 4.742 3.708 ( 0.000 -0.000 -4.742) 4.742 3.935 ( -0.000 -0.000 2.448) 2.448 3.935 ( 0.000 0.000 2.448) 2.448 4.334 ( 0.000 -0.000 -0.934) 0.934 4.347 ( -0.000 0.000 1.154) 1.154 4.551 ( -0.000 -0.000 0.511) 0.511 4.551 ( 0.000 0.000 0.511) 0.511 4.906 ( -0.000 0.000 3.644) 3.644 5.031 ( -0.000 0.000 0.659) 0.659 5.096 ( 0.000 -0.000 -6.045) 6.045 5.096 ( 0.000 -0.000 -6.045) 6.045 5.337 ( -0.000 0.000 5.317) 5.317 5.507 ( -0.000 -0.000 -0.799) 0.799 5.507 ( 0.000 0.000 -0.799) 0.799 5.563 ( -0.000 0.000 8.240) 8.240 5.597 ( 0.000 -0.000 -3.657) 3.657 5.597 ( 0.000 -0.000 -3.657) 3.657 6.060 ( 0.000 -0.000 -1.481) 1.481 6.060 ( 0.000 -0.000 -1.481) 1.481 7.330 ( 0.000 -0.000 -3.096) 3.096 10.877 ( -0.000 -0.000 -0.141) 0.141 10.877 ( 0.000 0.000 -0.141) 0.141 11.173 ( 0.000 -0.000 -0.929) 0.929 11.173 ( 0.000 -0.000 -0.929) 0.929 13.617 ( -0.000 0.000 0.620) 0.620 13.617 ( -0.000 0.000 0.620) 0.620 13.663 ( -0.000 -0.000 0.189) 0.189 13.663 ( 0.000 0.000 0.189) 0.189 17.463 ( 0.000 -0.000 -0.457) 0.457 17.524 ( -0.000 0.000 1.819) 1.819 17.786 ( 0.000 -0.000 -0.149) 0.149 17.817 ( -0.000 0.000 0.479) 0.479 20.295 ( -0.000 0.000 4.286) 4.286 20.295 ( -0.000 0.000 4.286) 4.286 20.472 ( 0.000 -0.000 -4.302) 4.302 20.472 ( 0.000 -0.000 -4.302) 4.302 21.523 ( 0.000 -0.000 -7.578) 7.578 21.575 ( -0.000 0.000 2.957) 2.957 22.315 ( 0.000 -0.000 -0.136) 0.136 22.332 ( 0.000 -0.000 -0.112) 0.112 27.908 ( -0.000 0.000 0.683) 0.683 27.908 ( -0.000 0.000 0.683) 0.683 27.990 ( 0.000 -0.000 -1.157) 1.157 27.990 ( 0.000 -0.000 -1.157) 1.157 32.309 ( -0.000 0.000 0.012) 0.012 32.309 ( 0.000 -0.000 -0.012) 0.012 35.906 ( -0.000 0.000 8.342) 8.342 35.906 ( -0.000 0.000 8.342) 8.342 35.936 ( 0.000 -0.000 -2.598) 2.598 35.936 ( 0.000 -0.000 -2.598) 2.598 41.927 ( -0.000 0.000 0.338) 0.338 41.927 ( -0.000 0.000 0.338) 0.338 42.505 ( -0.000 0.000 10.177) 10.177 42.505 ( -0.000 0.000 10.177) 10.177 45.188 ( 0.000 -0.000 -7.128) 7.128 45.188 ( -0.000 0.000 2.239) 2.239 ======================= Grid point 79 (23/65) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 6.144 3.547 17.761) 19.125 1.493 ( 4.539 2.620 18.194) 18.934 2.170 ( -9.913 -5.723 4.052) 12.143 2.253 ( 6.487 3.745 20.317) 21.654 2.528 ( 4.279 2.470 -4.202) 6.486 2.619 ( 6.966 4.022 -1.798) 8.242 2.738 ( -4.499 -2.598 -1.535) 5.417 3.027 ( -6.277 -3.624 0.381) 7.258 3.078 ( -3.384 -1.953 -3.519) 5.258 3.148 ( -0.190 -0.110 -5.201) 5.206 3.257 ( -3.803 -2.196 -0.866) 4.476 3.306 ( -0.359 -0.207 1.850) 1.896 3.359 ( 2.977 1.719 -0.461) 3.469 3.538 ( -2.126 -1.227 2.668) 3.625 3.561 ( 0.812 0.469 1.762) 1.996 3.635 ( 6.523 3.766 -4.224) 8.636 3.638 ( 0.814 0.470 -4.950) 5.038 3.950 ( -1.478 -0.853 1.945) 2.588 3.979 ( -0.512 -0.296 1.238) 1.372 4.350 ( 2.651 1.530 0.214) 3.068 4.376 ( 0.670 0.387 1.820) 1.977 4.497 ( -4.796 -2.769 2.163) 5.946 4.642 ( 5.771 3.332 0.418) 6.677 4.906 ( -6.756 -3.901 0.621) 7.826 4.999 ( 2.316 1.337 -5.894) 6.472 5.020 ( 1.707 0.986 -3.989) 4.450 5.043 ( -1.094 -0.632 0.968) 1.592 5.378 ( -3.936 -2.273 1.961) 4.950 5.381 ( -1.591 -0.919 -8.002) 8.211 5.472 ( 1.595 0.921 -1.525) 2.391 5.602 ( -0.248 -0.143 2.213) 2.232 5.635 ( 1.191 0.687 3.926) 4.160 5.723 ( 3.970 2.292 5.997) 7.548 5.990 ( -1.498 -0.865 -4.353) 4.684 6.049 ( 5.814 3.357 -4.300) 7.972 7.213 ( -7.127 -4.115 -4.630) 9.443 10.870 ( 0.469 0.271 -0.232) 0.589 10.889 ( 1.158 0.668 -0.273) 1.364 11.139 ( -1.444 -0.834 -1.139) 2.019 11.164 ( -0.211 -0.122 -0.572) 0.621 13.626 ( -0.285 -0.164 0.685) 0.760 13.634 ( 0.594 0.343 0.738) 1.008 13.650 ( -1.144 -0.661 0.023) 1.322 13.680 ( 0.728 0.420 0.311) 0.896 17.459 ( 0.599 0.346 -0.493) 0.849 17.554 ( -0.552 -0.319 1.925) 2.028 17.783 ( 0.114 0.066 -0.134) 0.187 17.824 ( -0.301 -0.174 0.493) 0.603 20.371 ( 0.093 0.054 4.610) 4.611 20.372 ( 0.179 0.103 3.835) 3.840 20.393 ( -0.005 -0.003 -4.803) 4.803 20.394 ( -0.013 -0.007 -4.204) 4.204 21.375 ( 0.480 0.277 -10.006) 10.021 21.605 ( -3.015 -1.741 3.808) 5.160 22.313 ( 0.017 0.010 -0.174) 0.175 22.329 ( -0.145 -0.084 -0.138) 0.217 27.915 ( -0.065 -0.037 0.567) 0.572 27.918 ( 0.307 0.177 -0.451) 0.574 27.966 ( -0.379 -0.219 -0.453) 0.630 27.979 ( 0.390 0.225 -0.755) 0.879 32.309 ( -0.014 -0.008 0.026) 0.031 32.309 ( -0.032 -0.018 -0.004) 0.037 35.811 ( 1.020 0.589 -7.320) 7.414 35.855 ( 7.119 4.110 -8.905) 12.120 36.081 ( -5.222 -3.015 13.443) 14.734 36.215 ( 4.079 2.355 16.157) 16.829 41.943 ( 1.621 0.936 0.451) 1.926 41.958 ( 3.901 2.252 -1.588) 4.776 42.664 ( -2.430 -1.403 11.529) 11.866 42.766 ( 3.562 2.056 15.220) 15.766 45.062 ( 0.290 0.167 -7.363) 7.371 45.227 ( -1.528 -0.882 3.644) 4.049 ======================= Grid point 80 (24/65) ======================= q-point: (-0.62 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 0.620 0.358 12.757) 12.777 1.847 ( 8.256 4.767 14.159) 17.069 1.944 ( -16.921 -9.769 -6.709) 20.659 2.426 ( -11.465 -6.620 -0.175) 13.240 2.575 ( 6.091 3.517 -2.175) 7.362 2.641 ( 6.493 3.749 -2.682) 7.963 2.843 ( 12.860 7.425 7.255) 16.527 2.967 ( -4.202 -2.426 0.144) 4.854 2.984 ( -2.832 -1.635 -1.323) 3.527 3.055 ( -3.224 -1.861 -3.171) 4.890 3.197 ( -3.482 -2.010 0.708) 4.083 3.292 ( -4.632 -2.674 -3.522) 6.403 3.432 ( 3.123 1.803 3.862) 5.284 3.518 ( -1.315 -0.759 -1.704) 2.282 3.553 ( -2.185 -1.262 -2.029) 3.238 3.573 ( -2.228 -1.286 6.057) 6.581 3.764 ( 10.339 5.969 1.547) 12.038 3.955 ( -1.834 -1.059 1.115) 2.393 3.980 ( -1.100 -0.635 0.465) 1.353 4.362 ( -0.992 -0.573 -0.535) 1.264 4.424 ( 0.931 0.538 2.165) 2.417 4.493 ( -5.374 -3.103 2.081) 6.545 4.695 ( 2.395 1.383 -0.884) 2.904 4.848 ( 0.887 0.512 0.539) 1.157 4.951 ( 5.159 2.978 -5.553) 8.144 4.957 ( -2.498 -1.442 -3.113) 4.244 5.044 ( -1.867 -1.078 1.956) 2.911 5.252 ( 2.540 1.467 -6.891) 7.490 5.305 ( 1.465 0.846 -6.215) 6.441 5.548 ( -2.475 -1.429 6.477) 7.080 5.609 ( -1.915 -1.106 1.853) 2.885 5.709 ( -1.288 -0.744 3.363) 3.678 5.847 ( 1.886 1.089 3.676) 4.272 5.901 ( 0.470 0.271 -3.971) 4.008 6.087 ( 13.561 7.829 -5.393) 16.562 7.001 ( -11.131 -6.426 -6.015) 14.190 10.888 ( 2.513 1.451 0.196) 2.908 10.894 ( 0.683 0.394 -0.525) 0.947 11.099 ( -1.543 -0.891 -1.133) 2.112 11.155 ( -0.427 -0.247 0.199) 0.532 13.634 ( -0.316 -0.183 0.709) 0.797 13.636 ( -0.991 -0.572 0.008) 1.145 13.655 ( 0.688 0.397 0.684) 1.049 13.688 ( -0.247 -0.143 0.169) 0.332 17.461 ( 0.853 0.492 -0.501) 1.105 17.572 ( -1.398 -0.807 1.591) 2.266 17.786 ( 0.504 0.291 -0.001) 0.582 17.825 ( -0.773 -0.447 0.473) 1.011 20.307 ( -0.229 -0.132 -4.591) 4.599 20.312 ( 0.022 0.013 -4.631) 4.631 20.451 ( 0.317 0.183 4.262) 4.277 20.451 ( 0.406 0.234 3.946) 3.974 21.203 ( 1.277 0.737 -11.249) 11.345 21.637 ( -2.414 -1.394 4.091) 4.950 22.311 ( 0.187 0.108 -0.139) 0.257 22.325 ( -0.205 -0.118 -0.104) 0.258 27.894 ( -0.517 -0.298 -1.664) 1.768 27.928 ( 0.740 0.427 0.415) 0.950 27.972 ( 0.538 0.310 0.535) 0.820 27.974 ( 0.040 0.023 -0.199) 0.204 32.309 ( -0.043 -0.025 0.002) 0.049 32.309 ( -0.032 -0.019 0.033) 0.050 35.707 ( 1.219 0.704 -6.478) 6.629 35.785 ( 6.099 3.521 -9.475) 11.805 36.225 ( -6.528 -3.769 12.096) 14.252 36.553 ( 3.108 1.794 17.580) 17.942 41.960 ( 1.735 1.002 -2.209) 2.982 41.985 ( 3.038 1.754 0.838) 3.607 42.793 ( -5.731 -3.309 8.724) 10.950 43.101 ( 1.427 0.824 19.952) 20.020 44.963 ( 2.140 1.236 -5.725) 6.235 45.276 ( -2.193 -1.266 4.980) 5.586 ======================= Grid point 81 (25/65) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -17.412 -10.053 -11.292) 23.059 1.889 ( -8.683 -5.013 1.038) 10.080 2.160 ( 6.258 3.613 11.121) 13.262 2.211 ( -14.433 -8.333 0.988) 16.695 2.543 ( -1.596 -0.922 -6.521) 6.776 2.708 ( 10.436 6.025 -4.165) 12.750 2.857 ( -13.133 -7.582 -2.048) 15.302 2.882 ( -5.411 -3.124 -0.749) 6.293 3.024 ( -1.733 -1.000 4.540) 4.961 3.090 ( 6.940 4.007 4.366) 9.126 3.161 ( -2.376 -1.372 -3.256) 4.258 3.211 ( 1.635 0.944 0.985) 2.129 3.465 ( 2.970 1.715 -2.052) 3.996 3.484 ( 2.482 1.433 -4.932) 5.704 3.614 ( 2.705 1.562 8.976) 9.504 3.692 ( -4.199 -2.424 9.775) 10.912 3.855 ( 4.441 2.564 -4.306) 6.696 3.963 ( -1.233 -0.712 -0.783) 1.624 4.004 ( 3.762 2.172 5.663) 7.137 4.314 ( -5.173 -2.987 -0.586) 6.002 4.392 ( -7.961 -4.596 -1.635) 9.337 4.454 ( -0.229 -0.132 0.271) 0.378 4.691 ( -0.691 -0.399 0.848) 1.165 4.837 ( -1.108 -0.640 -5.399) 5.549 4.946 ( 5.329 3.077 -3.253) 6.960 4.964 ( 3.912 2.258 3.967) 6.012 5.069 ( 4.190 2.419 -1.710) 5.131 5.211 ( 1.515 0.875 -1.668) 2.417 5.233 ( 4.276 2.469 -6.670) 8.299 5.511 ( -5.317 -3.070 -0.459) 6.156 5.690 ( -2.980 -1.721 7.031) 7.828 5.707 ( -1.823 -1.053 1.109) 2.379 5.893 ( 1.786 1.031 0.034) 2.063 5.899 ( 1.558 0.899 0.205) 1.810 6.229 ( 19.423 11.214 -3.183) 22.652 6.726 ( -13.252 -7.651 -7.488) 17.037 10.891 ( 0.173 0.100 -0.382) 0.431 10.942 ( 4.265 2.463 0.852) 4.998 11.063 ( -1.254 -0.724 -0.971) 1.743 11.161 ( -0.027 -0.015 0.763) 0.764 13.625 ( -0.808 -0.466 0.108) 0.939 13.642 ( -0.263 -0.152 0.725) 0.786 13.672 ( 0.360 0.208 0.408) 0.582 13.679 ( -1.222 -0.705 -0.050) 1.411 17.463 ( 0.736 0.425 -0.452) 0.963 17.570 ( -2.158 -1.246 0.999) 2.685 17.795 ( 0.628 0.363 0.077) 0.730 17.821 ( -1.089 -0.628 0.524) 1.362 20.234 ( -0.184 -0.106 -3.540) 3.547 20.240 ( 0.056 0.032 -3.792) 3.792 20.516 ( 0.430 0.248 2.955) 2.997 20.520 ( 0.404 0.233 3.250) 3.283 21.034 ( 2.027 1.170 -10.906) 11.155 21.677 ( -1.359 -0.784 3.370) 3.717 22.313 ( 0.383 0.221 -0.065) 0.447 22.321 ( -0.166 -0.096 -0.027) 0.194 27.863 ( -0.156 -0.090 -1.299) 1.311 27.943 ( 1.079 0.623 -0.347) 1.294 27.976 ( -0.098 -0.057 0.702) 0.711 27.989 ( 0.682 0.394 0.420) 0.892 32.308 ( -0.015 -0.009 0.008) 0.019 32.309 ( -0.029 -0.017 0.033) 0.047 35.626 ( 0.755 0.436 -4.461) 4.545 35.695 ( 3.363 1.942 -8.136) 9.015 36.315 ( -7.358 -4.248 8.883) 12.293 36.882 ( 1.944 1.122 16.842) 16.991 41.938 ( 0.105 0.061 -1.573) 1.578 42.049 ( 3.912 2.258 1.288) 4.697 42.792 ( -10.533 -6.081 3.738) 12.724 43.479 ( -1.920 -1.109 24.982) 25.080 44.932 ( 4.557 2.631 -3.002) 6.058 45.338 ( -1.986 -1.147 5.280) 5.757 ======================= Grid point 82 (26/65) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( -18.199 -10.507 -11.723) 24.063 1.621 ( -21.825 -12.601 -4.913) 25.676 2.105 ( -9.928 -5.732 1.828) 11.609 2.219 ( -26.622 -15.370 -2.551) 30.846 2.401 ( 3.060 1.766 3.970) 5.315 2.761 ( 8.092 4.672 -4.519) 10.380 2.765 ( -2.377 -1.372 3.768) 4.662 2.827 ( -1.145 -0.661 0.908) 1.604 3.063 ( 2.029 1.171 -2.173) 3.195 3.137 ( -1.411 -0.814 3.283) 3.665 3.187 ( -2.861 -1.652 1.718) 3.724 3.268 ( 10.920 6.305 -0.888) 12.641 3.458 ( 4.346 2.509 -3.378) 6.049 3.492 ( 0.356 0.206 1.832) 1.877 3.755 ( -6.720 -3.880 5.482) 9.500 3.756 ( 0.439 0.254 1.989) 2.053 3.834 ( 5.203 3.004 -2.036) 6.344 3.923 ( -1.652 -0.954 -1.401) 2.367 4.186 ( 6.048 3.492 7.174) 10.012 4.217 ( -9.708 -5.605 1.579) 11.320 4.269 ( -2.631 -1.519 -4.581) 5.497 4.440 ( -0.341 -0.197 -0.325) 0.510 4.731 ( -1.456 -0.841 -4.657) 4.951 4.746 ( 1.631 0.942 4.747) 5.107 4.964 ( 3.292 1.901 -1.549) 4.105 5.046 ( 3.110 1.795 -0.103) 3.592 5.060 ( 6.277 3.624 -7.434) 10.383 5.161 ( 2.250 1.299 -7.931) 8.346 5.216 ( -0.719 -0.415 1.487) 1.703 5.483 ( -2.638 -1.523 4.443) 5.387 5.729 ( -3.651 -2.108 2.851) 5.089 5.761 ( 1.911 1.103 4.967) 5.435 5.901 ( 0.991 0.572 -1.965) 2.274 5.905 ( -0.507 -0.293 -0.162) 0.607 6.408 ( -14.172 -8.182 -8.598) 18.485 6.472 ( 21.321 12.310 -0.143) 24.620 10.889 ( -0.086 -0.050 0.138) 0.170 11.020 ( 4.123 2.381 1.443) 4.975 11.035 ( 0.232 0.134 -1.245) 1.273 11.177 ( 0.335 0.193 0.799) 0.887 13.618 ( -0.686 -0.396 0.165) 0.809 13.651 ( -0.288 -0.166 0.730) 0.802 13.658 ( -1.619 -0.935 -0.096) 1.871 13.677 ( -0.130 -0.075 -0.017) 0.151 17.464 ( 0.432 0.249 -0.262) 0.563 17.552 ( -2.464 -1.422 0.413) 2.875 17.803 ( 0.360 0.208 0.045) 0.418 17.816 ( -1.066 -0.615 0.531) 1.340 20.186 ( -0.102 -0.059 -1.843) 1.847 20.188 ( 0.048 0.028 -2.297) 2.297 20.561 ( 0.480 0.277 1.621) 1.713 20.569 ( 0.366 0.211 1.732) 1.783 20.890 ( 1.639 0.946 -8.565) 8.772 21.710 ( -0.744 -0.430 1.883) 2.070 22.318 ( 0.484 0.279 -0.007) 0.558 22.319 ( -0.085 -0.049 0.020) 0.100 27.849 ( 0.535 0.309 -0.514) 0.804 27.940 ( 0.137 0.079 -0.721) 0.739 27.996 ( 0.674 0.389 0.870) 1.167 28.003 ( 0.726 0.419 0.180) 0.857 32.308 ( 0.015 0.009 0.010) 0.020 32.309 ( -0.009 -0.005 0.023) 0.025 35.580 ( -0.002 -0.001 -1.407) 1.407 35.606 ( 1.110 0.641 -5.410) 5.560 36.333 ( -7.480 -4.318 4.630) 9.800 37.167 ( 2.301 1.328 13.017) 13.285 41.917 ( -0.556 -0.321 -0.374) 0.743 42.127 ( 3.987 2.302 1.766) 4.931 42.665 ( -12.587 -7.267 -0.112) 14.535 43.909 ( -0.902 -0.521 27.415) 27.435 44.968 ( 5.636 3.254 -0.991) 6.583 45.396 ( -1.423 -0.821 3.873) 4.207 ======================= Grid point 83 (27/65) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -19.517 -11.268 -0.810) 22.550 1.237 ( -27.299 -15.761 -1.236) 31.546 1.753 ( -38.413 -22.178 0.683) 44.361 1.985 ( -11.015 -6.360 0.963) 12.756 2.484 ( -1.037 -0.599 3.991) 4.167 2.782 ( 3.861 2.229 -1.253) 4.631 2.839 ( 3.202 1.849 1.108) 3.860 2.873 ( 6.703 3.870 -0.889) 7.791 3.050 ( 2.025 1.169 -1.628) 2.849 3.144 ( -1.060 -0.612 -2.454) 2.742 3.173 ( -0.504 -0.291 2.317) 2.389 3.412 ( 9.262 5.347 0.740) 10.720 3.465 ( 4.026 2.325 -3.092) 5.583 3.518 ( -1.765 -1.019 2.557) 3.270 3.709 ( -8.048 -4.647 1.187) 9.369 3.751 ( 2.006 1.158 -1.822) 2.947 3.875 ( 0.902 0.521 0.160) 1.053 3.887 ( -2.267 -1.309 0.412) 2.650 4.097 ( -7.463 -4.309 -2.399) 8.946 4.234 ( 0.206 0.119 3.406) 3.415 4.391 ( 5.226 3.017 7.808) 9.868 4.446 ( 0.523 0.302 0.316) 0.682 4.635 ( -2.766 -1.597 -4.126) 5.218 4.871 ( 3.640 2.101 4.551) 6.195 4.947 ( 2.301 1.329 -5.499) 6.107 5.039 ( 4.435 2.561 -0.606) 5.157 5.043 ( 0.168 0.097 -5.453) 5.456 5.068 ( 4.136 2.388 -1.779) 5.097 5.241 ( 1.164 0.672 0.841) 1.586 5.565 ( -2.074 -1.197 7.043) 7.439 5.709 ( -2.797 -1.615 0.281) 3.242 5.850 ( -0.869 -0.502 -1.667) 1.945 5.867 ( -0.009 -0.005 -1.921) 1.921 5.900 ( -0.804 -0.464 4.749) 4.839 6.086 ( -12.665 -7.312 -6.991) 16.209 6.750 ( 18.631 10.756 1.736) 21.583 10.893 ( -0.358 -0.206 0.559) 0.695 11.014 ( -0.045 -0.026 -1.458) 1.459 11.096 ( 4.853 2.802 -0.101) 5.604 11.194 ( 0.405 0.234 0.482) 0.672 13.611 ( -0.579 -0.334 0.009) 0.668 13.634 ( -1.638 -0.946 0.016) 1.891 13.662 ( -0.246 -0.142 0.743) 0.795 13.669 ( -0.355 -0.205 -0.534) 0.673 17.467 ( 0.196 0.113 0.134) 0.263 17.524 ( -2.220 -1.281 -0.031) 2.563 17.806 ( 0.023 0.013 0.028) 0.038 17.809 ( -0.860 -0.497 -0.065) 0.995 20.167 ( 0.045 0.026 -0.136) 0.146 20.170 ( -0.071 -0.041 0.108) 0.136 20.582 ( 0.478 0.276 0.042) 0.554 20.587 ( 0.277 0.160 -0.010) 0.320 20.811 ( -0.110 -0.064 0.103) 0.164 21.718 ( -0.516 -0.298 -0.031) 0.597 22.319 ( -0.028 -0.016 -0.027) 0.042 22.325 ( 0.457 0.264 0.010) 0.527 27.858 ( 0.953 0.550 0.244) 1.127 27.929 ( -0.105 -0.060 -0.508) 0.522 28.013 ( 0.706 0.408 -0.206) 0.841 28.015 ( 0.669 0.387 0.208) 0.800 32.309 ( 0.014 0.008 0.002) 0.016 32.310 ( 0.006 0.004 0.004) 0.008 35.552 ( 0.264 0.153 -1.568) 1.597 35.582 ( -0.821 -0.474 2.368) 2.551 36.281 ( -6.605 -3.813 0.300) 7.632 37.342 ( 3.928 2.268 -0.207) 4.541 41.913 ( -0.810 -0.467 0.936) 1.323 42.209 ( 3.042 1.756 2.361) 4.232 42.493 ( -10.837 -6.257 -1.330) 12.584 44.264 ( 6.469 3.735 -0.851) 7.518 45.032 ( 5.159 2.979 -0.038) 5.957 45.418 ( -0.809 -0.467 -0.315) 0.985 ======================= Grid point 84 (28/65) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -13.473 -7.778 18.917) 24.493 0.920 ( -27.554 -15.908 7.984) 32.803 1.322 ( -39.777 -22.965 12.240) 47.534 1.892 ( -8.386 -4.842 3.993) 10.475 2.551 ( 2.096 1.210 3.903) 4.592 2.792 ( 2.023 1.168 -2.771) 3.624 2.838 ( 2.058 1.188 -4.251) 4.870 2.975 ( 8.793 5.077 0.075) 10.154 3.035 ( -0.535 -0.309 -1.420) 1.548 3.105 ( 1.534 0.886 -0.976) 2.023 3.242 ( 1.272 0.734 4.885) 5.101 3.436 ( 3.304 1.908 -5.721) 6.877 3.465 ( -1.325 -0.765 -0.551) 1.626 3.579 ( 3.264 1.885 2.630) 4.596 3.617 ( -6.397 -3.693 -0.394) 7.397 3.752 ( 3.984 2.300 -3.389) 5.714 3.867 ( -1.989 -1.148 0.518) 2.354 3.870 ( -2.513 -1.451 0.632) 2.970 3.974 ( -6.173 -3.564 -1.124) 7.216 4.332 ( 0.654 0.377 3.662) 3.739 4.437 ( -0.798 -0.461 -1.513) 1.772 4.511 ( -1.202 -0.694 -5.269) 5.449 4.569 ( 2.308 1.332 6.112) 6.668 4.851 ( 0.019 0.011 -4.313) 4.313 5.007 ( 8.237 4.755 1.450) 9.621 5.018 ( -0.666 -0.384 0.773) 1.090 5.146 ( 4.761 2.749 4.032) 6.817 5.155 ( 8.248 4.762 2.265) 9.789 5.272 ( 0.528 0.305 2.040) 2.129 5.593 ( -6.142 -3.546 1.196) 7.193 5.700 ( 2.984 1.723 -1.229) 3.658 5.721 ( -10.817 -6.245 -2.818) 12.804 5.829 ( -2.069 -1.194 -6.427) 6.856 5.898 ( 1.670 0.964 6.314) 6.602 6.023 ( -1.813 -1.047 5.084) 5.498 7.030 ( 16.593 9.580 4.967) 19.793 10.896 ( -0.797 -0.460 0.593) 1.095 10.961 ( -1.490 -0.860 -3.987) 4.343 11.139 ( 3.699 2.135 -1.065) 4.401 11.202 ( 0.122 0.070 -0.006) 0.141 13.604 ( -0.374 -0.216 0.009) 0.432 13.617 ( -1.199 -0.692 0.221) 1.402 13.653 ( -0.056 -0.033 -0.692) 0.695 13.669 ( -0.479 -0.277 0.647) 0.852 17.476 ( 0.145 0.084 0.710) 0.730 17.496 ( -1.554 -0.897 -0.258) 1.813 17.791 ( -0.582 -0.336 -0.525) 0.853 17.806 ( -0.079 -0.045 0.149) 0.175 20.185 ( 0.025 0.014 1.973) 1.973 20.187 ( -0.117 -0.068 1.928) 1.933 20.574 ( 0.354 0.204 -1.644) 1.694 20.576 ( 0.198 0.114 -1.706) 1.721 21.010 ( 9.988 5.767 17.425) 20.896 21.693 ( -0.396 -0.229 -2.230) 2.276 22.317 ( -0.006 -0.004 -0.096) 0.097 22.330 ( 0.339 0.196 -0.010) 0.392 27.878 ( 0.766 0.442 0.674) 1.111 27.917 ( -0.560 -0.323 -0.586) 0.872 28.013 ( 0.586 0.338 -0.719) 0.987 28.019 ( 0.361 0.209 -0.466) 0.626 32.309 ( -0.003 -0.002 -0.006) 0.007 32.310 ( 0.012 0.007 -0.016) 0.021 35.571 ( 0.954 0.551 3.119) 3.308 35.641 ( -1.663 -0.960 6.437) 6.718 36.180 ( -4.707 -2.718 -3.288) 6.353 37.062 ( -14.811 -8.551 -30.296) 34.790 41.924 ( -1.220 -0.704 1.602) 2.133 42.282 ( 1.032 0.596 2.878) 3.115 42.366 ( -6.232 -3.598 0.290) 7.202 43.465 ( -40.109 -23.157 -66.215) 80.804 45.095 ( 3.767 2.175 0.532) 4.382 45.367 ( -0.042 -0.024 -3.670) 3.671 ======================= Grid point 87 (29/65) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( -0.000 -2.301 15.737) 15.905 1.827 ( -0.000 7.101 17.470) 18.858 2.288 ( 0.000 -11.699 -8.894) 14.696 2.291 ( -0.000 -7.588 3.449) 8.335 2.538 ( -0.000 2.204 7.372) 7.695 2.615 ( 0.000 14.917 -3.148) 15.246 2.708 ( 0.000 4.306 -1.361) 4.516 2.977 ( -0.000 -9.852 -1.177) 9.922 3.059 ( -0.000 -3.843 0.390) 3.863 3.078 ( 0.000 2.524 -3.611) 4.406 3.256 ( 0.000 -2.584 -2.177) 3.379 3.338 ( 0.000 2.713 0.940) 2.872 3.411 ( -0.000 4.315 7.141) 8.344 3.481 ( 0.000 -2.170 -6.763) 7.103 3.567 ( 0.000 6.370 -6.080) 8.806 3.649 ( -0.000 -1.601 7.175) 7.351 3.653 ( -0.000 -1.828 7.853) 8.063 3.976 ( -0.000 -2.176 1.602) 2.702 4.002 ( -0.000 -0.420 0.255) 0.491 4.361 ( 0.000 4.683 0.536) 4.714 4.413 ( -0.000 2.133 2.102) 2.995 4.537 ( -0.000 -4.073 2.537) 4.799 4.651 ( 0.000 4.848 1.048) 4.960 4.868 ( 0.000 -1.554 -4.848) 5.091 4.891 ( 0.000 1.196 -5.949) 6.068 4.977 ( 0.000 -1.590 -1.384) 2.108 5.082 ( -0.000 -1.996 2.932) 3.547 5.216 ( 0.000 -1.660 -10.101) 10.237 5.282 ( 0.000 3.931 -10.294) 11.019 5.565 ( -0.000 -2.839 9.274) 9.699 5.645 ( -0.000 -1.605 3.202) 3.582 5.710 ( -0.000 2.505 3.637) 4.416 5.827 ( -0.000 0.758 6.270) 6.315 5.919 ( 0.000 2.082 -6.241) 6.579 5.927 ( 0.000 0.648 -5.891) 5.926 7.114 ( 0.000 -5.990 -7.277) 9.425 10.848 ( -0.000 -1.938 -0.668) 2.050 10.898 ( 0.000 3.632 -0.098) 3.633 11.115 ( -0.000 -2.955 -0.842) 3.072 11.161 ( 0.000 1.411 -0.470) 1.488 13.641 ( -0.000 0.148 0.674) 0.690 13.644 ( -0.000 -0.922 0.335) 0.981 13.645 ( -0.000 -1.440 0.505) 1.526 13.693 ( 0.000 2.109 0.449) 2.156 17.452 ( 0.000 0.559 -0.346) 0.658 17.586 ( -0.000 -0.729 1.781) 1.925 17.781 ( 0.000 0.375 -0.140) 0.400 17.834 ( -0.000 -0.418 0.585) 0.719 20.310 ( 0.000 -0.078 -4.633) 4.634 20.311 ( 0.000 -0.056 -4.681) 4.681 20.446 ( -0.000 0.089 4.049) 4.050 20.448 ( -0.000 0.343 4.193) 4.207 21.191 ( 0.000 0.325 -11.174) 11.179 21.663 ( -0.000 -1.676 3.013) 3.448 22.309 ( 0.000 0.048 -0.197) 0.203 22.327 ( 0.000 -0.134 -0.140) 0.194 27.902 ( 0.000 -0.754 -1.264) 1.472 27.918 ( 0.000 0.760 -0.331) 0.829 27.966 ( -0.000 -0.172 0.454) 0.485 27.973 ( 0.000 0.417 -0.026) 0.418 32.309 ( -0.000 -0.063 0.002) 0.063 32.309 ( -0.000 -0.015 0.036) 0.039 35.697 ( 0.000 1.018 -6.322) 6.404 35.717 ( 0.000 4.515 -6.881) 8.230 36.309 ( -0.000 -8.741 13.406) 16.003 36.502 ( -0.000 8.270 16.113) 18.111 41.937 ( 0.000 1.474 -0.092) 1.477 41.959 ( 0.000 4.094 -0.235) 4.100 42.872 ( -0.000 -8.918 13.547) 16.219 43.060 ( -0.000 7.067 17.915) 19.259 44.941 ( 0.000 0.863 -6.566) 6.622 45.299 ( -0.000 -1.434 4.674) 4.889 ======================= Grid point 88 (30/65) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( -9.677 -13.057 -5.896) 17.289 1.974 ( -6.430 -7.066 5.738) 11.145 2.113 ( -1.845 3.509 13.014) 13.604 2.387 ( 13.414 -5.032 -0.653) 14.342 2.464 ( -7.564 -5.379 -2.756) 9.682 2.604 ( 0.475 8.380 -5.934) 10.279 2.878 ( 7.789 10.214 3.970) 13.445 2.925 ( -0.457 -8.622 1.422) 8.751 3.034 ( -2.018 5.646 -2.254) 6.406 3.073 ( -0.384 -4.165 3.734) 5.607 3.237 ( -3.595 -1.960 2.849) 4.989 3.313 ( -6.916 0.738 -0.549) 6.977 3.365 ( 3.025 0.007 -6.836) 7.475 3.475 ( -0.002 7.793 -6.354) 10.055 3.600 ( 0.722 4.288 7.396) 8.580 3.750 ( -1.934 -6.059 8.421) 10.553 3.780 ( 1.645 -1.884 5.369) 5.923 3.978 ( -0.723 -2.064 -1.197) 2.493 3.998 ( -0.804 -0.320 3.397) 3.506 4.387 ( -2.800 4.219 0.283) 5.072 4.459 ( -0.280 2.226 1.146) 2.519 4.544 ( -4.977 -4.229 1.421) 6.684 4.699 ( -0.152 2.346 1.531) 2.806 4.810 ( 2.906 1.631 -2.122) 3.951 4.837 ( 4.344 1.471 -3.955) 6.056 4.921 ( 0.180 1.084 -2.913) 3.113 5.018 ( -0.117 0.950 -8.333) 8.388 5.100 ( 6.762 -0.044 -8.504) 10.865 5.205 ( 0.499 2.705 0.891) 2.891 5.638 ( -6.830 -2.959 2.693) 7.916 5.713 ( -0.469 -3.758 6.261) 7.318 5.767 ( -1.687 0.946 2.021) 2.797 5.832 ( 3.170 1.596 -1.966) 4.057 5.864 ( 3.552 2.261 -4.259) 5.989 5.951 ( 6.266 1.582 2.200) 6.827 6.911 ( -5.078 -7.064 -8.979) 12.503 10.837 ( 2.727 -2.556 -0.621) 3.789 10.919 ( -0.284 4.799 -0.079) 4.808 11.082 ( -0.512 -2.713 -0.740) 2.859 11.165 ( -0.241 1.742 0.152) 1.765 13.628 ( 0.121 -2.911 -0.064) 2.914 13.650 ( -0.444 0.003 0.700) 0.828 13.663 ( 0.440 0.185 0.727) 0.870 13.709 ( -1.114 2.182 0.471) 2.495 17.453 ( 0.293 0.562 -0.160) 0.653 17.602 ( -0.919 -1.248 1.230) 1.978 17.785 ( 0.324 0.744 0.008) 0.812 17.838 ( -0.500 -0.662 0.556) 0.999 20.237 ( -0.091 -0.097 -3.686) 3.688 20.239 ( 0.047 -0.004 -3.739) 3.739 20.509 ( 0.242 0.052 3.031) 3.041 20.515 ( 0.145 0.426 3.215) 3.246 21.011 ( 0.508 0.347 -10.129) 10.147 21.699 ( -0.666 -0.991 2.526) 2.794 22.308 ( 0.156 0.141 -0.131) 0.248 22.324 ( -0.073 -0.129 -0.099) 0.178 27.870 ( -0.432 -0.870 -1.367) 1.677 27.921 ( 0.875 1.081 -0.420) 1.452 27.976 ( 0.014 0.101 0.329) 0.345 27.978 ( 0.322 0.372 0.458) 0.673 32.308 ( -0.010 -0.102 -0.004) 0.102 32.310 ( -0.019 -0.024 0.030) 0.043 35.612 ( 0.571 0.474 -4.285) 4.348 35.645 ( 1.352 3.546 -5.409) 6.608 36.439 ( -4.269 -8.644 10.193) 14.030 36.825 ( 2.581 7.821 14.128) 16.353 41.943 ( -0.543 1.682 -0.264) 1.787 41.991 ( 1.901 3.327 0.619) 3.881 42.986 ( -7.501 -10.263 9.654) 15.962 43.433 ( 4.128 5.322 18.819) 19.988 44.867 ( 1.808 2.930 -4.032) 5.302 45.368 ( -0.893 -1.401 4.746) 5.028 ======================= Grid point 89 (31/65) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -18.175 -10.778 -9.873) 23.323 1.927 ( -10.256 -13.581 -0.447) 17.024 2.267 ( -0.939 -10.335 4.882) 11.469 2.361 ( -4.220 -1.025 4.988) 6.614 2.502 ( 6.781 1.486 1.281) 7.059 2.557 ( 1.462 5.601 -3.887) 6.973 2.869 ( -5.302 -10.396 2.121) 11.861 2.970 ( -3.209 2.014 -0.733) 3.859 3.057 ( 2.911 3.585 0.674) 4.667 3.102 ( -7.631 2.733 -1.761) 8.295 3.158 ( -1.655 -1.840 -0.082) 2.476 3.295 ( -5.393 2.242 3.316) 6.716 3.353 ( 6.591 2.547 -1.776) 7.286 3.440 ( 3.510 8.513 -3.294) 9.780 3.742 ( 0.461 3.796 4.771) 6.114 3.767 ( 0.255 -5.458 0.092) 5.465 3.864 ( -2.040 -3.934 6.166) 7.593 3.938 ( -0.263 -2.010 -1.496) 2.519 4.100 ( 1.141 -0.018 7.540) 7.625 4.361 ( -5.986 4.859 -1.192) 7.801 4.425 ( -10.550 -4.942 -1.239) 11.716 4.460 ( -1.472 0.535 -0.485) 1.640 4.726 ( -0.379 -1.189 -0.021) 1.248 4.752 ( -0.181 1.317 -2.708) 3.017 4.875 ( 5.324 1.402 0.347) 5.517 4.914 ( 6.887 1.703 -7.286) 10.169 4.973 ( 4.138 5.956 -3.395) 8.007 5.070 ( 8.927 2.545 -2.856) 9.712 5.240 ( -2.156 -4.209 2.408) 5.307 5.596 ( -7.815 1.022 3.022) 8.441 5.714 ( 2.053 0.841 0.724) 2.334 5.788 ( -0.714 0.999 -2.890) 3.140 5.861 ( 1.994 -1.604 1.593) 3.015 5.905 ( 1.707 3.314 1.805) 4.142 6.090 ( 14.532 1.445 2.338) 14.790 6.640 ( -8.782 -7.414 -9.697) 15.038 10.850 ( 4.223 -2.981 -0.238) 5.175 10.948 ( 0.903 5.004 0.018) 5.085 11.051 ( -0.579 -2.031 -0.707) 2.227 11.180 ( -0.351 2.510 0.436) 2.572 13.613 ( 0.543 -3.203 0.007) 3.248 13.658 ( -0.343 -0.106 0.728) 0.811 13.675 ( -0.001 -0.054 0.281) 0.287 13.710 ( -2.504 2.248 0.359) 3.384 17.457 ( 0.273 0.352 0.052) 0.449 17.596 ( -1.805 -1.573 0.542) 2.455 17.794 ( 0.429 0.803 0.101) 0.916 17.836 ( -0.798 -0.681 0.356) 1.108 20.186 ( 0.050 -0.124 -2.147) 2.151 20.189 ( -0.086 0.070 -2.022) 2.025 20.552 ( 0.397 0.058 1.639) 1.688 20.562 ( 0.248 0.366 1.761) 1.816 20.872 ( 0.435 0.208 -6.560) 6.578 21.724 ( -0.611 -0.471 1.515) 1.700 22.310 ( 0.354 0.210 -0.037) 0.413 22.321 ( -0.062 -0.073 -0.057) 0.111 27.845 ( -0.021 -0.473 -0.760) 0.895 27.929 ( 0.834 0.972 -0.503) 1.376 27.982 ( 0.507 -0.104 0.221) 0.562 27.993 ( 0.392 0.804 0.319) 0.949 32.308 ( 0.028 -0.109 -0.008) 0.113 32.310 ( -0.019 -0.011 0.016) 0.027 35.568 ( 0.927 -0.438 -1.906) 2.164 35.597 ( -0.014 2.213 -2.713) 3.501 36.475 ( -6.274 -7.423 5.446) 11.141 37.099 ( 3.737 6.182 9.231) 11.722 41.938 ( -1.595 0.831 0.298) 1.823 42.054 ( 3.421 2.717 1.659) 4.673 42.932 ( -13.621 -9.653 3.182) 16.995 43.817 ( 8.568 2.674 15.331) 17.765 44.874 ( 3.471 5.221 -1.167) 6.377 45.421 ( -1.002 -0.888 3.099) 3.376 ======================= Grid point 90 (32/65) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -20.001 -8.755 -1.519) 21.886 1.681 ( -17.915 -14.642 -0.847) 23.152 2.202 ( -8.957 -6.203 1.641) 11.018 2.351 ( -10.389 -2.595 -2.302) 10.953 2.534 ( -8.680 -7.588 8.662) 14.420 2.633 ( 9.938 2.178 -0.098) 10.175 2.774 ( -2.187 -7.723 -0.952) 8.083 2.919 ( -9.522 2.052 0.487) 9.753 3.000 ( 1.029 3.568 -2.639) 4.556 3.116 ( 5.003 -1.435 0.301) 5.214 3.148 ( 1.711 0.050 -2.883) 3.353 3.325 ( -2.210 12.476 0.443) 12.678 3.409 ( 2.712 0.968 0.691) 2.961 3.506 ( 4.325 3.817 0.408) 5.783 3.722 ( 0.330 -3.645 -1.077) 3.815 3.835 ( 0.791 0.659 2.231) 2.457 3.876 ( -6.473 -1.693 1.743) 6.914 3.919 ( 0.291 -2.455 1.657) 2.976 4.174 ( -0.757 -4.807 -0.401) 4.883 4.266 ( -5.627 -3.849 -1.885) 7.073 4.389 ( -3.773 9.690 5.972) 11.992 4.449 ( -0.814 0.006 0.893) 1.208 4.681 ( -2.147 -2.371 -0.639) 3.262 4.782 ( 4.898 0.459 -0.291) 4.928 4.877 ( 5.068 1.173 -3.103) 6.057 4.944 ( 3.701 2.947 -4.648) 6.632 4.966 ( 3.308 3.023 1.195) 4.638 5.098 ( -0.628 -1.786 -0.358) 1.927 5.222 ( 0.568 -4.343 0.920) 4.475 5.623 ( -4.006 1.958 5.454) 7.045 5.717 ( 1.701 2.004 -5.924) 6.481 5.799 ( 3.969 3.843 0.421) 5.541 5.889 ( -0.834 -1.585 3.021) 3.512 5.932 ( -2.262 1.595 0.642) 2.842 6.333 ( 21.658 3.081 2.776) 22.051 6.345 ( -11.559 -5.697 -7.629) 14.976 10.873 ( 3.348 -2.478 0.357) 4.181 10.989 ( 2.671 3.445 -0.733) 4.420 11.027 ( 0.222 -0.890 -0.555) 1.072 11.197 ( -0.391 2.939 0.005) 2.965 13.603 ( 0.766 -3.159 0.093) 3.252 13.666 ( -0.168 -0.323 0.502) 0.620 13.672 ( -0.776 -0.140 0.039) 0.789 13.699 ( -3.104 2.103 0.034) 3.749 17.464 ( 0.137 0.060 0.330) 0.363 17.570 ( -2.325 -1.498 -0.033) 2.766 17.803 ( 0.227 0.525 0.065) 0.576 17.826 ( -0.841 -0.462 -0.153) 0.972 20.166 ( 0.029 -0.031 -0.112) 0.120 20.171 ( -0.065 0.018 0.064) 0.093 20.572 ( 0.522 0.068 0.065) 0.530 20.582 ( 0.263 0.254 0.032) 0.367 20.813 ( -0.108 -0.044 0.087) 0.145 21.729 ( -0.563 -0.249 -0.101) 0.624 22.315 ( 0.483 0.209 0.018) 0.526 22.319 ( -0.023 -0.007 -0.068) 0.072 27.841 ( 0.694 -0.053 0.075) 0.700 27.929 ( 0.103 0.666 -0.465) 0.818 27.992 ( 1.121 -0.093 -0.118) 1.131 28.005 ( 0.498 0.984 -0.057) 1.104 32.308 ( 0.076 -0.089 -0.006) 0.117 32.310 ( -0.010 0.016 -0.001) 0.019 35.550 ( 0.040 -0.108 -0.567) 0.579 35.596 ( -0.590 -0.153 2.538) 2.611 36.422 ( -7.022 -5.840 0.446) 9.144 37.257 ( 4.354 4.433 0.053) 6.214 41.938 ( -1.801 -0.274 1.538) 2.384 42.140 ( 3.865 1.607 2.688) 4.974 42.752 ( -14.975 -7.492 -1.137) 16.783 44.084 ( 11.735 1.765 -0.691) 11.887 44.935 ( 4.135 5.577 -0.157) 6.945 45.433 ( -0.695 -0.226 -0.733) 1.035 ======================= Grid point 91 (33/65) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -17.922 -4.768 12.739) 22.499 1.429 ( -22.670 -11.584 4.207) 25.804 2.088 ( -20.743 -5.655 1.679) 21.566 2.109 ( -24.024 -5.108 4.114) 24.903 2.559 ( -2.119 -10.557 6.022) 12.337 2.648 ( 5.539 -3.110 -3.659) 7.331 2.818 ( 10.340 4.382 0.090) 11.231 2.850 ( -3.596 4.596 -2.923) 6.527 3.013 ( 2.122 -0.795 -0.901) 2.439 3.085 ( 1.456 -1.640 -3.165) 3.851 3.203 ( 3.079 1.905 3.765) 5.223 3.391 ( 0.521 3.138 -0.755) 3.269 3.422 ( 2.305 8.815 -2.751) 9.518 3.549 ( 1.341 1.169 -0.237) 1.795 3.694 ( 1.650 -4.359 -0.790) 4.727 3.771 ( -8.339 -2.371 -1.029) 8.731 3.886 ( 0.031 0.130 0.709) 0.722 3.935 ( -3.219 -1.155 2.307) 4.126 4.088 ( -4.960 -1.797 -1.831) 5.584 4.242 ( 5.493 -3.758 1.130) 6.751 4.459 ( -0.830 -0.655 1.332) 1.700 4.529 ( 0.407 0.799 3.027) 3.158 4.594 ( -5.292 -0.913 -0.409) 5.386 4.820 ( 3.328 -0.046 -3.234) 4.641 4.905 ( 2.342 2.043 1.764) 3.574 4.980 ( 6.613 3.966 3.803) 8.597 5.058 ( 3.026 3.462 1.376) 4.799 5.067 ( -0.750 0.264 0.396) 0.888 5.250 ( 1.935 -0.725 2.826) 3.501 5.632 ( 1.970 0.535 -4.227) 4.694 5.683 ( -1.818 -4.393 0.639) 4.797 5.802 ( 1.099 1.912 -3.197) 3.884 5.896 ( -3.434 -1.037 0.165) 3.591 5.920 ( -1.557 -1.452 -1.234) 2.461 6.156 ( -11.615 3.449 2.630) 12.398 6.632 ( 23.400 3.318 3.611) 23.908 10.895 ( 1.528 -1.931 0.782) 2.584 10.978 ( -0.193 0.740 -2.553) 2.665 11.052 ( 3.863 2.004 -0.330) 4.364 11.202 ( -0.115 1.682 -0.719) 1.833 13.597 ( 0.679 -2.327 0.260) 2.438 13.654 ( -0.762 -0.218 -0.525) 0.950 13.672 ( -2.488 0.676 -0.055) 2.579 13.680 ( -0.966 0.333 0.453) 1.118 17.473 ( 0.127 -0.147 0.714) 0.740 17.536 ( -2.356 -1.022 -0.378) 2.596 17.807 ( -0.031 0.139 -0.033) 0.147 17.808 ( -0.890 -0.206 -0.616) 1.102 20.184 ( 0.055 0.050 2.046) 2.047 20.189 ( -0.077 -0.025 2.003) 2.005 20.565 ( 0.551 0.050 -1.574) 1.669 20.571 ( 0.246 0.154 -1.688) 1.713 20.903 ( 2.546 0.655 9.661) 10.013 21.704 ( -0.602 -0.132 -2.192) 2.277 22.318 ( -0.016 0.033 -0.115) 0.120 22.321 ( 0.504 0.153 0.016) 0.527 27.857 ( 1.140 -0.035 0.722) 1.350 27.926 ( -0.377 0.740 -0.166) 0.847 27.996 ( 1.109 0.053 -0.704) 1.315 28.009 ( 0.575 0.621 -0.538) 1.003 32.308 ( 0.082 -0.053 -0.005) 0.098 32.310 ( -0.009 0.023 -0.022) 0.033 35.563 ( -0.190 0.065 2.679) 2.686 35.667 ( -0.843 -1.555 7.049) 7.268 36.296 ( -6.620 -4.019 -3.756) 8.607 37.181 ( -0.798 1.419 -14.908) 14.997 41.953 ( -1.837 -1.440 2.721) 3.585 42.232 ( 3.518 -1.348 3.484) 5.131 42.554 ( -12.286 -3.311 -1.717) 12.840 43.862 ( -5.145 -1.333 -33.916) 34.330 45.003 ( 4.957 3.009 0.252) 5.804 45.375 ( -0.722 0.194 -4.673) 4.733 ======================= Grid point 92 (34/65) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -13.685 -2.168 17.457) 22.287 1.282 ( -23.266 -5.720 11.288) 26.485 1.871 ( -33.740 -5.806 15.470) 37.569 2.025 ( -7.775 -3.591 3.777) 9.360 2.575 ( 0.482 -0.386 1.184) 1.335 2.665 ( 10.660 -4.711 -2.107) 11.844 2.793 ( -3.451 0.662 -1.910) 3.999 2.928 ( 5.916 6.636 -2.133) 9.142 3.009 ( 1.549 -0.017 -0.028) 1.549 3.073 ( 4.825 -1.107 0.587) 4.986 3.300 ( 2.100 -0.404 2.661) 3.414 3.330 ( 0.259 0.324 -4.287) 4.307 3.451 ( -0.093 3.835 -2.283) 4.464 3.557 ( 4.724 0.422 -2.972) 5.597 3.658 ( -3.430 -5.963 0.221) 6.883 3.685 ( -2.020 2.726 -1.846) 3.863 3.875 ( -1.605 -0.842 -0.709) 1.946 3.915 ( -4.816 1.074 0.350) 4.947 4.016 ( -5.402 -2.273 0.438) 5.877 4.315 ( 7.292 -2.567 1.072) 7.805 4.429 ( -4.123 -5.045 -1.051) 6.600 4.450 ( -2.139 -1.463 -1.362) 2.927 4.681 ( -0.067 2.431 4.909) 5.478 4.767 ( 1.475 -1.315 -2.927) 3.532 5.003 ( 5.378 4.893 2.145) 7.581 5.023 ( -0.432 0.117 -1.068) 1.157 5.134 ( 4.634 2.651 0.108) 5.339 5.171 ( 3.746 5.783 2.001) 7.174 5.341 ( 1.571 -0.017 5.717) 5.929 5.587 ( 2.376 -5.115 -4.531) 7.235 5.600 ( -1.554 -4.186 -1.046) 4.586 5.725 ( -1.088 -1.075 -5.481) 5.690 5.791 ( -8.351 2.916 -1.722) 9.011 5.974 ( 3.454 -1.177 3.582) 5.113 6.161 ( -9.078 6.116 3.534) 11.503 6.938 ( 22.254 1.882 3.623) 22.626 10.898 ( -0.361 -1.741 -0.385) 1.819 10.933 ( -1.618 1.529 -1.496) 2.682 11.094 ( 3.931 2.238 -0.630) 4.567 11.193 ( 0.458 -0.560 -0.792) 1.072 13.600 ( 0.537 -0.926 0.565) 1.210 13.639 ( -0.524 0.108 -0.335) 0.631 13.644 ( -1.950 0.348 -0.300) 2.003 13.685 ( -0.557 -0.552 0.708) 1.057 17.490 ( 0.331 -0.194 1.187) 1.247 17.503 ( -1.951 -0.416 -0.510) 2.059 17.789 ( -0.605 -0.046 -0.285) 0.670 17.809 ( 0.077 0.001 0.153) 0.171 20.231 ( -0.083 -0.179 3.444) 3.450 20.236 ( -0.225 0.175 3.495) 3.506 20.530 ( 0.434 0.019 -3.090) 3.120 20.532 ( 0.232 0.066 -3.184) 3.193 21.184 ( 9.955 1.792 13.001) 16.473 21.639 ( -0.655 0.026 -4.697) 4.742 22.316 ( -0.011 0.051 -0.101) 0.114 22.327 ( 0.436 0.074 -0.030) 0.443 27.882 ( 1.012 -0.528 0.949) 1.484 27.924 ( -1.019 1.075 0.150) 1.489 27.989 ( 0.977 0.042 -1.263) 1.598 28.006 ( 0.441 0.259 -0.753) 0.910 32.308 ( 0.048 -0.021 -0.004) 0.053 32.309 ( 0.001 0.008 -0.034) 0.035 35.648 ( 1.348 0.520 6.696) 6.850 35.800 ( -1.604 -2.235 11.246) 11.577 36.131 ( -5.122 -2.227 -6.478) 8.554 36.731 ( -17.261 -2.443 -24.490) 30.061 41.968 ( -2.577 -2.427 2.449) 4.304 42.281 ( 1.604 -8.365 0.731) 8.549 42.463 ( -7.057 3.464 3.176) 8.479 42.975 ( -33.560 -3.005 -31.574) 46.176 45.078 ( 4.813 1.136 1.417) 5.144 45.285 ( 0.225 0.539 -5.769) 5.798 ======================= Grid point 96 (35/65) ======================= q-point: ( 0.38 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 0.000 -15.074 -9.734) 17.943 2.079 ( -0.000 -11.442 5.921) 12.883 2.186 ( -0.000 -8.855 1.698) 9.016 2.337 ( 0.000 -2.581 -1.367) 2.921 2.441 ( 0.000 -2.165 -1.462) 2.613 2.598 ( -0.000 6.231 4.146) 7.484 2.927 ( -0.000 -8.621 3.900) 9.462 2.976 ( 0.000 12.107 2.883) 12.445 3.012 ( 0.000 4.365 -4.584) 6.330 3.116 ( -0.000 -4.675 4.006) 6.157 3.232 ( 0.000 2.475 -4.637) 5.256 3.343 ( -0.000 1.887 4.191) 4.597 3.345 ( 0.000 -0.087 -0.573) 0.580 3.414 ( 0.000 9.065 -5.674) 10.694 3.737 ( -0.000 6.567 4.561) 7.996 3.776 ( -0.000 -7.471 0.961) 7.532 3.862 ( -0.000 -11.486 5.314) 12.656 3.950 ( -0.000 -0.938 0.549) 1.087 4.102 ( -0.000 2.509 7.484) 7.893 4.429 ( 0.000 3.446 -1.370) 3.708 4.475 ( 0.000 0.293 -0.341) 0.450 4.627 ( -0.000 -1.061 3.384) 3.546 4.737 ( 0.000 0.504 -0.255) 0.565 4.757 ( 0.000 1.317 -4.376) 4.570 4.768 ( 0.000 2.528 -0.954) 2.703 4.826 ( 0.000 2.609 -8.585) 8.972 4.919 ( 0.000 6.542 -1.541) 6.721 4.924 ( 0.000 5.138 -5.149) 7.274 5.274 ( -0.000 -3.258 4.725) 5.739 5.672 ( 0.000 -1.198 -5.664) 5.790 5.726 ( 0.000 2.529 -3.921) 4.666 5.787 ( -0.000 -2.340 0.616) 2.420 5.794 ( -0.000 2.447 4.325) 4.969 5.864 ( -0.000 -3.488 6.304) 7.204 5.986 ( -0.000 -0.075 2.265) 2.266 6.729 ( 0.000 -7.062 -10.175) 12.385 10.798 ( -0.000 -2.616 -0.522) 2.668 10.945 ( 0.000 4.594 -0.078) 4.594 11.057 ( -0.000 -2.653 -0.735) 2.753 11.184 ( 0.000 3.158 0.217) 3.165 13.607 ( -0.000 -3.423 -0.050) 3.424 13.662 ( -0.000 -0.128 0.508) 0.524 13.675 ( -0.000 0.126 0.654) 0.666 13.737 ( 0.000 2.440 0.500) 2.490 17.455 ( -0.000 0.408 0.181) 0.446 17.614 ( -0.000 -1.629 0.589) 1.732 17.789 ( 0.000 1.116 0.105) 1.121 17.844 ( -0.000 -0.785 0.282) 0.834 20.186 ( 0.000 -0.124 -2.156) 2.160 20.190 ( 0.000 0.059 -2.016) 2.017 20.548 ( -0.000 -0.026 1.664) 1.665 20.560 ( -0.000 0.434 1.768) 1.821 20.868 ( 0.000 0.086 -6.080) 6.081 21.730 ( -0.000 -0.504 1.330) 1.422 22.306 ( 0.000 0.181 -0.055) 0.189 22.322 ( 0.000 -0.083 -0.092) 0.124 27.846 ( 0.000 -1.087 -0.908) 1.416 27.918 ( 0.000 1.604 -0.283) 1.629 27.978 ( 0.000 -0.075 -0.068) 0.101 27.988 ( -0.000 0.804 0.360) 0.881 32.308 ( -0.000 -0.156 -0.017) 0.157 32.310 ( -0.000 -0.035 0.009) 0.036 35.558 ( 0.000 0.131 -1.832) 1.837 35.598 ( 0.000 2.167 -1.802) 2.819 36.544 ( -0.000 -10.207 5.814) 11.747 37.056 ( -0.000 9.380 8.201) 12.460 41.967 ( -0.000 1.664 1.016) 1.949 42.007 ( -0.000 2.321 1.046) 2.546 43.102 ( -0.000 -13.037 5.912) 14.315 43.693 ( -0.000 5.362 10.510) 11.799 44.840 ( 0.000 6.307 -1.054) 6.394 45.431 ( -0.000 -0.892 2.692) 2.836 ======================= Grid point 98 (36/65) ======================= q-point: (-0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -10.902 -10.399 -2.322) 15.244 1.973 ( -13.456 -12.816 1.597) 18.651 2.231 ( 4.647 -16.712 2.211) 17.486 2.310 ( 11.666 1.802 -1.876) 11.953 2.428 ( 1.219 -3.085 0.652) 3.381 2.697 ( -4.623 4.516 3.063) 7.152 2.872 ( -2.728 -5.044 -3.474) 6.705 2.983 ( -1.094 3.180 0.778) 3.452 3.042 ( 1.051 4.336 -1.567) 4.729 3.144 ( -2.471 2.087 0.937) 3.367 3.247 ( -8.945 -2.181 1.720) 9.367 3.321 ( 3.514 0.995 3.646) 5.161 3.378 ( -1.665 9.713 -3.544) 10.472 3.412 ( 2.501 4.552 0.299) 5.203 3.738 ( -1.145 -8.932 1.202) 9.084 3.819 ( 0.491 3.080 1.365) 3.404 3.865 ( 3.205 -8.602 2.680) 9.563 3.968 ( -2.420 -2.603 2.016) 4.086 4.244 ( -3.750 2.776 6.523) 8.020 4.350 ( -2.434 -0.273 -6.818) 7.245 4.460 ( -0.743 0.425 -0.694) 1.102 4.531 ( -9.730 4.499 -1.745) 10.860 4.684 ( 2.877 -0.316 -3.282) 4.375 4.733 ( -1.791 -0.834 1.584) 2.532 4.800 ( 3.830 3.607 -0.893) 5.337 4.840 ( 6.166 3.463 -1.485) 7.226 4.939 ( -1.131 4.344 4.337) 6.242 5.038 ( 6.357 4.584 2.958) 8.377 5.260 ( -4.486 -8.216 -0.121) 9.361 5.610 ( 8.162 3.839 -7.324) 11.619 5.691 ( 1.979 3.743 -0.896) 4.328 5.745 ( -3.214 -0.949 -0.311) 3.365 5.906 ( -1.130 -0.163 4.349) 4.497 5.960 ( 1.039 -0.171 3.806) 3.949 6.024 ( 6.600 -2.802 1.974) 7.437 6.508 ( -4.425 -4.727 -8.175) 10.428 10.793 ( 2.936 -2.488 -0.005) 3.848 10.970 ( 0.108 3.644 0.143) 3.648 11.030 ( -0.147 -1.600 -0.884) 1.833 11.203 ( -0.148 3.736 -0.445) 3.765 13.591 ( 0.354 -3.219 0.160) 3.242 13.668 ( -0.055 -0.384 0.453) 0.596 13.681 ( -0.272 -0.055 0.206) 0.346 13.749 ( -1.530 2.103 0.157) 2.605 17.462 ( 0.040 0.047 0.472) 0.476 17.605 ( -0.983 -1.630 -0.037) 1.904 17.799 ( 0.159 1.004 0.090) 1.021 17.839 ( -0.350 -0.583 -0.212) 0.712 20.166 ( 0.007 -0.081 -0.062) 0.102 20.172 ( -0.025 0.072 -0.003) 0.076 20.564 ( 0.231 -0.066 0.094) 0.258 20.578 ( 0.103 0.316 0.065) 0.339 20.815 ( -0.044 -0.030 0.058) 0.079 21.738 ( -0.247 -0.227 -0.171) 0.377 22.308 ( 0.208 0.172 0.021) 0.271 22.320 ( -0.008 -0.000 -0.100) 0.100 27.832 ( 0.194 -0.674 -0.151) 0.717 27.926 ( 0.186 1.534 -0.148) 1.552 27.976 ( 0.439 -0.141 -0.300) 0.550 27.997 ( 0.237 1.016 -0.160) 1.056 32.306 ( 0.033 -0.145 -0.014) 0.149 32.310 ( 0.007 -0.022 -0.009) 0.025 35.550 ( -0.030 -0.576 0.882) 1.054 35.604 ( -0.196 0.454 1.949) 2.011 36.527 ( -3.104 -8.537 0.476) 9.097 37.190 ( 2.009 7.179 0.358) 7.463 41.983 ( -2.596 0.307 1.987) 3.284 42.065 ( 3.435 0.897 2.450) 4.314 43.024 ( -10.299 -10.246 -0.607) 14.540 43.852 ( 9.342 2.326 -0.565) 9.643 44.882 ( 1.325 7.461 -0.266) 7.583 45.443 ( -0.257 -0.068 -1.014) 1.048 ======================= Grid point 99 (37/65) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -15.428 -4.070 8.805) 18.224 1.797 ( -15.813 -10.773 3.428) 19.439 2.225 ( 2.131 -9.138 1.911) 9.576 2.334 ( -2.206 -3.466 -1.770) 4.474 2.521 ( 15.667 -1.264 1.409) 15.781 2.636 ( -4.249 1.618 -4.301) 6.259 2.789 ( -4.498 -5.174 1.385) 6.995 3.005 ( -2.673 2.253 0.638) 3.554 3.023 ( -5.821 4.772 -2.365) 7.889 3.088 ( -9.520 -2.961 -0.852) 10.006 3.176 ( -3.934 -0.337 4.215) 5.776 3.384 ( 1.195 12.564 -3.133) 13.004 3.397 ( 1.892 -1.292 0.610) 2.371 3.498 ( 2.886 5.806 1.258) 6.605 3.688 ( -0.777 -10.212 0.122) 10.242 3.856 ( 1.465 0.412 1.215) 1.947 3.910 ( -1.692 -4.568 -0.117) 4.873 3.933 ( 1.701 -5.492 2.650) 6.330 4.167 ( -3.051 -2.435 -5.688) 6.898 4.245 ( -7.224 2.900 -1.412) 7.912 4.484 ( -2.545 -0.464 1.643) 3.065 4.505 ( 2.322 2.859 0.110) 3.685 4.720 ( -5.948 -0.798 2.018) 6.331 4.749 ( 3.967 2.186 2.585) 5.216 4.850 ( 3.435 2.094 0.822) 4.106 4.885 ( 2.718 3.355 2.840) 5.168 5.042 ( -2.293 3.391 3.627) 5.469 5.085 ( -0.292 -2.030 -0.709) 2.170 5.199 ( 2.597 -6.244 2.391) 7.173 5.568 ( 5.605 5.837 -9.041) 12.134 5.711 ( -1.512 -0.923 1.280) 2.186 5.762 ( 3.898 4.496 -1.714) 6.193 5.932 ( -0.672 -3.017 -0.778) 3.188 5.956 ( -2.399 0.151 -0.564) 2.469 6.183 ( 18.126 -4.566 3.781) 19.071 6.373 ( -7.903 5.037 0.857) 9.411 10.823 ( 4.558 -2.122 0.553) 5.058 10.981 ( -0.589 1.336 -1.065) 1.807 11.018 ( 0.603 1.169 0.207) 1.332 11.203 ( -0.058 2.868 -1.563) 3.267 13.584 ( 0.525 -2.457 0.457) 2.554 13.666 ( -0.563 -0.539 -0.328) 0.845 13.682 ( -0.072 -0.360 0.465) 0.592 13.736 ( -2.705 1.409 -0.330) 3.067 17.472 ( 0.035 -0.363 0.737) 0.822 17.578 ( -1.733 -1.168 -0.479) 2.144 17.805 ( 0.132 0.514 -0.032) 0.531 17.824 ( -0.645 -0.189 -0.619) 0.914 20.183 ( 0.012 0.031 2.062) 2.062 20.190 ( -0.018 0.019 1.983) 1.983 20.555 ( 0.412 -0.079 -1.503) 1.560 20.567 ( 0.162 0.160 -1.666) 1.682 20.876 ( 0.625 0.059 6.902) 6.930 21.714 ( -0.456 -0.022 -2.135) 2.184 22.312 ( 0.375 0.115 0.045) 0.395 22.318 ( -0.010 0.079 -0.114) 0.139 27.839 ( 0.697 -0.231 0.661) 0.988 27.932 ( -0.189 1.198 0.000) 1.212 27.975 ( 0.897 0.061 -0.579) 1.070 27.998 ( 0.509 0.845 -0.722) 1.222 32.306 ( 0.075 -0.084 0.003) 0.112 32.310 ( 0.015 0.004 -0.024) 0.029 35.576 ( -0.946 -0.911 3.326) 3.576 35.672 ( 0.207 -1.601 6.515) 6.713 36.413 ( -4.717 -5.785 -4.293) 8.611 37.167 ( 1.313 3.853 -9.367) 10.213 41.998 ( -2.756 -1.671 3.349) 4.648 42.155 ( 4.126 -1.709 3.720) 5.812 42.813 ( -12.941 -5.154 -4.179) 14.543 43.815 ( 7.039 1.136 -16.893) 18.336 44.925 ( 2.715 4.595 -0.704) 5.383 45.389 ( -0.574 0.728 -4.877) 4.965 ======================= Grid point 100 (38/65) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( -15.100 -0.444 14.929) 21.239 1.682 ( -16.975 -4.875 7.524) 19.197 2.160 ( -7.431 -4.671 -2.217) 9.053 2.276 ( 1.692 -6.538 -0.217) 6.757 2.554 ( -2.382 4.919 -3.009) 6.239 2.672 ( 10.550 -4.696 1.012) 11.592 2.784 ( -12.001 -3.881 8.979) 15.483 2.897 ( -8.418 2.217 0.905) 8.752 2.979 ( -0.152 -0.953 -2.933) 3.087 3.029 ( -0.373 2.452 -0.595) 2.550 3.243 ( 2.937 2.394 0.719) 3.857 3.370 ( -2.015 -4.462 -0.668) 4.941 3.426 ( 1.497 12.252 -3.060) 12.717 3.515 ( -0.837 1.454 -2.698) 3.177 3.630 ( 2.678 -9.284 -0.423) 9.672 3.793 ( -4.930 -4.396 -3.424) 7.440 3.886 ( 0.403 0.488 0.263) 0.685 3.989 ( -1.497 -3.538 2.176) 4.415 4.107 ( 4.563 -3.270 0.848) 5.677 4.176 ( -3.961 2.284 -1.770) 4.903 4.487 ( -0.267 -5.334 -0.043) 5.341 4.504 ( -2.873 -2.004 1.240) 3.716 4.672 ( -2.795 0.842 0.363) 2.941 4.801 ( -2.627 0.843 1.182) 3.001 4.924 ( 3.775 2.408 2.120) 4.954 5.021 ( 1.583 1.013 -1.513) 2.412 5.052 ( 2.702 3.282 1.630) 4.553 5.090 ( 2.828 2.958 3.700) 5.517 5.306 ( 2.512 -0.536 6.350) 6.850 5.494 ( 4.605 3.941 -7.924) 9.976 5.674 ( -3.262 -7.866 0.234) 8.519 5.750 ( -1.392 2.146 -3.758) 4.546 5.879 ( -0.771 0.029 -2.396) 2.517 5.920 ( 1.125 -0.887 -0.621) 1.562 6.374 ( -9.080 10.555 4.339) 14.583 6.474 ( 22.186 -1.892 4.976) 22.816 10.869 ( 3.965 -1.671 0.933) 4.403 10.947 ( -1.027 1.502 -2.270) 2.909 11.049 ( 0.832 2.065 0.967) 2.428 11.183 ( 0.371 0.800 -2.005) 2.190 13.589 ( 0.554 -1.271 0.739) 1.571 13.645 ( -0.649 -0.338 -0.826) 1.103 13.689 ( 0.023 -0.809 0.640) 1.032 13.705 ( -3.125 0.509 -0.479) 3.203 17.485 ( 0.222 -0.625 1.012) 1.210 17.544 ( -2.061 -0.488 -0.713) 2.235 17.805 ( -0.561 0.044 -0.406) 0.694 17.808 ( -0.173 0.093 -0.193) 0.275 20.232 ( -0.064 -0.001 3.584) 3.584 20.238 ( -0.020 0.097 3.595) 3.597 20.520 ( 0.476 -0.069 -2.967) 3.006 20.528 ( 0.212 0.023 -3.174) 3.181 21.059 ( 3.574 0.271 11.558) 12.101 21.653 ( -0.752 0.331 -4.507) 4.581 22.316 ( -0.013 0.121 -0.088) 0.151 22.317 ( 0.420 0.054 0.011) 0.424 27.862 ( 0.885 -0.176 1.204) 1.505 27.938 ( -0.410 1.235 0.337) 1.344 27.970 ( 0.894 0.105 -1.216) 1.513 27.994 ( 0.728 0.475 -0.867) 1.228 32.307 ( 0.080 -0.026 0.016) 0.085 32.309 ( 0.006 0.009 -0.042) 0.043 35.641 ( -0.608 -0.904 6.112) 6.208 35.812 ( 0.455 -3.278 11.091) 11.574 36.236 ( -5.065 -3.092 -7.537) 9.593 36.924 ( -4.656 0.767 -18.621) 19.209 42.023 ( -2.914 -3.563 4.321) 6.313 42.232 ( 3.024 -7.138 2.964) 8.300 42.626 ( -9.173 1.202 -1.996) 9.464 43.396 ( -10.301 1.137 -28.671) 30.487 44.981 ( 4.482 1.620 1.325) 4.947 45.289 ( -0.558 1.329 -6.362) 6.523 ======================= Grid point 101 (39/65) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( -13.131 -1.509 13.307) 18.756 1.668 ( -17.653 1.678 11.017) 20.876 2.029 ( -1.276 -6.027 -3.493) 7.082 2.272 ( 0.716 -5.520 3.184) 6.413 2.539 ( -0.702 9.156 -2.223) 9.448 2.705 ( -12.352 -6.468 10.687) 17.568 2.783 ( 1.278 3.110 -1.679) 3.758 2.892 ( -1.944 0.052 0.461) 1.998 3.009 ( 0.229 -1.034 -2.314) 2.545 3.049 ( 5.130 0.696 6.918) 8.641 3.247 ( 3.039 4.000 -4.804) 6.951 3.313 ( -1.638 -5.326 0.144) 5.574 3.428 ( -0.846 -2.785 -5.367) 6.106 3.452 ( 2.845 2.859 -2.003) 4.504 3.626 ( 3.029 -3.567 -0.065) 4.681 3.667 ( -1.672 -3.897 -4.204) 5.972 3.891 ( -2.168 1.611 0.921) 2.854 3.966 ( -2.144 -1.109 0.196) 2.422 4.058 ( -9.336 2.114 -2.586) 9.915 4.240 ( 10.678 -3.631 2.676) 11.592 4.434 ( -3.004 -5.678 1.204) 6.535 4.464 ( -4.123 -2.567 -0.725) 4.911 4.708 ( 2.456 -1.061 3.158) 4.139 4.781 ( -4.142 2.720 -0.180) 4.958 4.973 ( 3.127 1.550 -2.235) 4.144 5.012 ( 2.682 1.299 -0.802) 3.086 5.128 ( 3.703 2.083 3.083) 5.250 5.198 ( 0.493 5.558 -0.933) 5.657 5.392 ( 2.724 -0.788 2.437) 3.739 5.452 ( 3.859 0.460 -4.189) 5.714 5.615 ( -3.996 -5.129 1.993) 6.801 5.673 ( -2.750 -1.378 -1.778) 3.553 5.832 ( -2.874 3.650 -1.571) 4.905 5.948 ( 4.880 -1.359 -0.495) 5.090 6.364 ( -13.800 11.171 0.709) 17.769 6.767 ( 23.004 -3.218 3.138) 23.439 10.890 ( -0.839 0.638 -0.591) 1.209 10.926 ( 1.433 0.347 -0.414) 1.532 11.082 ( 0.655 2.353 0.443) 2.482 11.160 ( 1.272 -1.334 -1.298) 2.255 13.604 ( 0.511 -0.301 0.833) 1.022 13.627 ( 0.089 0.176 -0.801) 0.825 13.671 ( -2.657 -0.070 -0.061) 2.658 13.694 ( -0.079 -1.245 0.547) 1.362 17.505 ( 0.683 -0.664 1.302) 1.613 17.510 ( -1.946 0.018 -0.804) 2.106 17.793 ( -0.708 0.164 -0.049) 0.729 17.808 ( 0.362 -0.173 0.029) 0.403 20.300 ( -0.229 -0.088 4.440) 4.447 20.307 ( -0.210 0.215 4.376) 4.386 20.463 ( 0.397 -0.050 -4.152) 4.171 20.466 ( 0.239 -0.047 -4.197) 4.204 21.308 ( 6.267 -0.176 10.810) 12.497 21.548 ( -1.174 0.769 -7.194) 7.330 22.315 ( -0.086 0.142 -0.059) 0.176 22.322 ( 0.433 -0.014 -0.036) 0.435 27.891 ( 0.555 -0.301 1.385) 1.523 27.943 ( -0.647 1.007 -0.542) 1.314 27.958 ( 0.806 0.207 -0.631) 1.044 27.989 ( 0.624 0.276 -0.746) 1.011 32.308 ( 0.050 -0.005 0.015) 0.052 32.309 ( 0.009 0.000 -0.043) 0.044 35.770 ( 1.631 -0.502 9.015) 9.175 36.018 ( -0.004 -4.066 15.059) 15.599 36.037 ( -4.231 -1.045 -8.755) 9.780 36.491 ( -12.215 -0.032 -20.522) 23.882 42.031 ( -4.587 -3.867 2.893) 6.660 42.204 ( -0.090 -10.020 -2.128) 10.244 42.620 ( -3.595 3.615 5.997) 7.872 42.846 ( -16.222 3.685 -15.224) 22.550 45.071 ( 4.694 0.308 3.072) 5.619 45.184 ( -0.368 1.427 -6.450) 6.617 ======================= Grid point 106 (40/65) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 0.000 -5.417 7.468) 9.225 2.071 ( -0.000 -10.376 3.486) 10.946 2.111 ( 0.000 -15.459 3.008) 15.749 2.246 ( 0.000 4.341 0.566) 4.378 2.409 ( 0.000 -2.950 -0.899) 3.084 2.681 ( 0.000 0.465 -6.558) 6.574 2.830 ( 0.000 -1.451 -2.066) 2.525 3.002 ( 0.000 2.882 -2.943) 4.119 3.034 ( 0.000 4.982 1.287) 5.146 3.242 ( -0.000 0.782 2.477) 2.597 3.286 ( 0.000 -3.253 2.582) 4.153 3.346 ( 0.000 2.683 0.087) 2.684 3.389 ( 0.000 3.763 -1.347) 3.997 3.470 ( 0.000 8.755 3.839) 9.560 3.702 ( 0.000 -12.727 0.249) 12.729 3.820 ( 0.000 -6.787 2.191) 7.132 3.876 ( 0.000 -1.392 2.419) 2.790 3.960 ( 0.000 -4.304 -2.254) 4.858 4.193 ( 0.000 -1.393 -9.309) 9.412 4.396 ( 0.000 3.828 2.148) 4.390 4.442 ( -0.000 3.529 -2.038) 4.076 4.563 ( 0.000 0.036 0.089) 0.096 4.647 ( 0.000 4.689 1.848) 5.039 4.793 ( 0.000 0.138 2.331) 2.335 4.812 ( 0.000 1.918 2.830) 3.419 4.863 ( 0.000 3.302 3.109) 4.535 5.066 ( 0.000 1.206 2.186) 2.497 5.098 ( 0.000 2.843 8.634) 9.090 5.206 ( 0.000 -7.960 -4.148) 8.976 5.439 ( 0.000 3.661 -7.759) 8.579 5.690 ( 0.000 4.307 0.779) 4.377 5.736 ( 0.000 -0.047 -1.262) 1.263 5.964 ( 0.000 -2.311 -1.988) 3.048 5.974 ( 0.000 0.353 -2.679) 2.702 5.999 ( -0.000 -7.786 5.450) 9.504 6.455 ( 0.000 5.544 0.347) 5.555 10.772 ( 0.000 -1.722 0.617) 1.829 10.993 ( 0.000 2.201 0.651) 2.295 11.009 ( 0.000 -0.243 -0.980) 1.010 11.204 ( 0.000 3.318 -1.837) 3.792 13.579 ( 0.000 -2.433 0.529) 2.490 13.672 ( 0.000 -0.705 0.386) 0.804 13.682 ( 0.000 -0.285 -0.258) 0.385 13.765 ( 0.000 1.276 -0.324) 1.316 17.471 ( 0.000 -0.446 0.753) 0.875 17.596 ( 0.000 -1.210 -0.524) 1.318 17.803 ( 0.000 0.681 -0.050) 0.683 17.831 ( 0.000 -0.206 -0.576) 0.612 20.183 ( 0.000 -0.001 2.073) 2.073 20.190 ( 0.000 0.060 1.954) 1.955 20.550 ( 0.000 -0.133 -1.472) 1.478 20.565 ( 0.000 0.159 -1.656) 1.664 20.871 ( 0.000 -0.013 6.279) 6.279 21.719 ( 0.000 0.027 -2.106) 2.107 22.308 ( 0.000 0.101 0.059) 0.117 22.318 ( 0.000 0.099 -0.112) 0.149 27.832 ( 0.000 -0.315 0.616) 0.691 27.933 ( 0.000 1.375 0.054) 1.376 27.966 ( -0.000 0.096 -0.501) 0.511 27.993 ( 0.000 0.915 -0.830) 1.235 32.305 ( 0.000 -0.099 0.006) 0.099 32.309 ( -0.000 -0.006 -0.021) 0.022 35.589 ( -0.000 -1.639 4.130) 4.444 35.667 ( 0.000 -1.282 5.734) 5.875 36.462 ( 0.000 -6.713 -4.539) 8.103 37.151 ( 0.000 4.770 -7.897) 9.226 42.045 ( -0.000 -1.553 3.302) 3.649 42.094 ( 0.000 -1.958 4.047) 4.496 42.968 ( 0.000 -7.058 -6.050) 9.296 43.714 ( 0.000 2.364 -11.274) 11.519 44.899 ( 0.000 5.260 -1.146) 5.384 45.395 ( 0.000 0.969 -4.833) 4.930 ======================= Grid point 108 (41/65) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -7.571 0.063 12.997) 15.042 1.957 ( -12.829 -8.409 3.795) 15.802 2.158 ( 4.883 -10.134 0.791) 11.277 2.328 ( -2.733 1.879 -0.464) 3.349 2.377 ( 10.089 -0.686 -1.758) 10.264 2.598 ( -0.339 3.665 -2.865) 4.664 2.772 ( 3.577 -4.109 -1.302) 5.601 2.990 ( -0.020 1.374 -0.851) 1.616 3.065 ( -1.842 7.063 -0.492) 7.316 3.200 ( -3.403 -1.396 -1.762) 4.078 3.311 ( -11.203 -4.198 3.592) 12.492 3.361 ( 0.433 -2.683 3.042) 4.079 3.401 ( 1.086 10.587 -2.099) 10.847 3.560 ( -2.177 5.107 0.337) 5.562 3.602 ( 0.039 -13.587 -1.369) 13.656 3.817 ( 3.054 -3.257 -5.027) 6.724 3.877 ( 0.343 -7.508 2.127) 7.811 3.927 ( 2.843 -3.843 2.888) 5.585 4.053 ( -0.207 -1.785 -5.481) 5.769 4.359 ( -9.293 4.863 -0.292) 10.493 4.462 ( 2.183 1.496 -1.118) 2.873 4.557 ( -2.876 -2.700 2.852) 4.868 4.740 ( -0.519 1.252 0.263) 1.381 4.829 ( 0.516 2.115 4.116) 4.656 4.848 ( 1.503 -0.291 0.604) 1.646 4.973 ( 1.807 4.899 3.194) 6.121 5.061 ( -2.286 -4.144 -0.598) 4.771 5.076 ( -0.753 -2.486 -1.817) 3.170 5.257 ( 0.905 -0.878 8.639) 8.731 5.393 ( 6.127 7.755 -7.552) 12.439 5.718 ( -1.251 -0.368 -0.441) 1.377 5.758 ( 0.920 4.673 1.413) 4.968 5.862 ( 0.363 -4.701 -4.044) 6.211 5.923 ( 0.412 -0.288 -3.898) 3.930 6.095 ( 10.332 -6.718 6.016) 13.714 6.542 ( -4.490 12.718 4.212) 14.129 10.793 ( 2.543 -0.988 1.184) 2.974 10.981 ( -2.067 1.217 -1.074) 2.629 11.027 ( 1.653 0.939 0.963) 2.131 11.181 ( -0.028 2.262 -2.561) 3.417 13.581 ( 0.227 -1.392 0.862) 1.653 13.663 ( -1.004 -0.652 -0.527) 1.308 13.681 ( 0.739 -0.859 0.171) 1.146 13.753 ( -1.440 0.363 -0.688) 1.637 17.482 ( 0.057 -0.938 0.928) 1.321 17.575 ( -0.881 -0.535 -0.865) 1.345 17.804 ( 0.086 0.129 -0.192) 0.247 17.819 ( -0.369 0.192 -0.568) 0.705 20.233 ( -0.029 0.088 3.704) 3.705 20.238 ( 0.023 0.051 3.552) 3.552 20.513 ( 0.210 -0.160 -2.887) 2.899 20.525 ( 0.082 -0.007 -3.165) 3.166 21.020 ( 0.818 -0.021 10.461) 10.493 21.665 ( -0.341 0.601 -4.317) 4.372 22.311 ( 0.192 0.033 0.060) 0.204 22.317 ( -0.022 0.193 -0.073) 0.208 27.850 ( 0.338 0.126 1.324) 1.372 27.940 ( 0.091 0.574 0.121) 0.594 27.960 ( 0.093 0.748 -0.628) 0.981 27.981 ( 0.461 0.669 -1.218) 1.464 32.306 ( 0.039 -0.024 0.033) 0.057 32.309 ( 0.007 0.014 -0.030) 0.034 35.664 ( -1.149 -2.453 6.579) 7.115 35.791 ( 1.137 -3.564 9.938) 10.618 36.310 ( -2.081 -3.734 -8.282) 9.320 36.970 ( -0.803 1.439 -15.083) 15.173 42.077 ( -2.342 -4.599 4.497) 6.845 42.174 ( 2.500 -5.846 5.253) 8.247 42.782 ( -5.302 -1.371 -7.973) 9.672 43.467 ( 0.177 2.138 -20.119) 20.233 44.920 ( 1.606 2.234 0.790) 2.862 45.300 ( -0.369 2.066 -6.683) 7.005 ======================= Grid point 109 (42/65) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( -12.996 0.208 11.630) 17.442 1.882 ( -4.341 -6.089 1.828) 7.698 2.116 ( 5.429 -8.673 -4.178) 11.053 2.179 ( -12.834 -0.419 -2.801) 13.143 2.511 ( 15.738 -0.750 -0.565) 15.766 2.598 ( -2.646 8.442 0.312) 8.852 2.881 ( 10.529 -1.912 5.045) 11.831 2.975 ( -3.735 -1.245 1.611) 4.254 3.059 ( -3.688 6.620 -1.588) 7.742 3.140 ( -2.349 1.666 -1.210) 3.124 3.204 ( -12.595 -5.572 2.689) 14.032 3.363 ( -2.169 -2.860 -2.825) 4.568 3.396 ( -0.764 -0.442 -1.924) 2.116 3.483 ( -0.732 -0.090 -5.002) 5.056 3.570 ( -0.692 -5.628 2.639) 6.255 3.696 ( -0.290 -5.956 -4.789) 7.648 3.914 ( -0.003 1.518 1.801) 2.356 3.981 ( 0.753 -1.272 -2.682) 3.062 4.021 ( 9.205 -8.341 4.638) 13.260 4.270 ( -10.949 5.061 -1.804) 12.197 4.466 ( -0.149 -3.811 1.029) 3.950 4.540 ( -3.224 -4.256 -0.082) 5.340 4.715 ( -2.523 0.062 2.195) 3.345 4.859 ( -2.486 2.955 -0.990) 3.986 4.926 ( 2.337 -0.588 -1.716) 2.958 4.951 ( 2.019 0.601 0.027) 2.107 5.032 ( 4.421 0.953 0.963) 4.624 5.183 ( 1.468 4.059 4.453) 6.202 5.353 ( 2.268 2.646 -3.909) 5.237 5.383 ( 2.124 2.653 2.363) 4.140 5.680 ( -2.464 -5.085 0.738) 5.698 5.743 ( -3.106 -0.629 -1.432) 3.478 5.851 ( 0.934 3.317 -0.050) 3.446 5.863 ( 1.839 -0.358 -3.036) 3.567 6.327 ( 19.958 -4.766 5.797) 21.323 6.608 ( -9.741 14.538 1.969) 17.610 10.844 ( 3.745 -0.455 1.450) 4.041 10.942 ( -2.721 1.936 -1.656) 3.728 11.070 ( 2.023 0.237 1.479) 2.517 11.148 ( -0.471 1.470 -2.144) 2.642 13.595 ( 0.355 -0.435 0.996) 1.143 13.636 ( -0.965 -0.377 -0.913) 1.381 13.687 ( 0.830 -1.381 0.293) 1.638 13.722 ( -2.243 -0.310 -0.665) 2.360 17.494 ( 0.354 -1.220 1.041) 1.642 17.545 ( -1.434 0.000 -1.078) 1.794 17.801 ( 0.234 -0.235 -0.175) 0.375 17.808 ( -0.601 0.339 -0.285) 0.746 20.304 ( -0.183 0.039 4.529) 4.533 20.309 ( 0.035 0.173 4.501) 4.504 20.456 ( 0.320 -0.148 -3.995) 4.011 20.462 ( 0.170 -0.110 -4.210) 4.215 21.226 ( 2.400 -0.217 11.402) 11.654 21.571 ( -1.025 1.575 -6.716) 6.974 22.314 ( 0.305 -0.005 0.034) 0.307 22.317 ( -0.088 0.252 -0.016) 0.268 27.881 ( 0.384 0.230 1.717) 1.775 27.941 ( 0.385 -0.031 -1.223) 1.283 27.956 ( -0.221 1.198 0.260) 1.245 27.973 ( 0.860 0.537 -0.854) 1.326 32.307 ( 0.046 0.014 0.043) 0.064 32.309 ( -0.009 0.017 -0.042) 0.046 35.765 ( -0.945 -2.660 8.429) 8.889 35.989 ( 2.553 -5.826 14.247) 15.602 36.111 ( -2.998 -1.189 -10.067) 10.571 36.648 ( -4.514 -0.745 -19.200) 19.738 42.106 ( -2.041 -6.987 4.993) 8.827 42.208 ( -1.544 -9.922 2.000) 10.238 42.656 ( -0.321 2.187 -1.678) 2.775 43.080 ( -7.178 2.801 -20.613) 22.006 44.991 ( 3.102 0.820 3.671) 4.876 45.196 ( -0.692 2.817 -6.365) 6.995 ======================= Grid point 110 (43/65) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 4.181 -10.068 -7.085) 13.002 1.801 ( -10.810 -1.413 7.085) 13.002 2.068 ( 13.983 -11.129 -4.731) 18.487 2.068 ( -16.629 6.545 4.731) 18.487 2.640 ( 11.934 2.056 -1.312) 12.181 2.640 ( -4.187 11.363 1.312) 12.181 2.948 ( 0.479 -3.997 -2.072) 4.527 2.948 ( -3.701 -1.584 2.072) 4.527 3.094 ( 7.740 -8.104 -7.347) 13.400 3.094 ( -10.888 2.651 7.347) 13.400 3.203 ( 1.122 -2.298 -11.260) 11.547 3.203 ( -2.551 -0.177 11.260) 11.547 3.379 ( -2.094 -1.931 -3.584) 4.578 3.379 ( -0.625 -2.779 3.584) 4.578 3.606 ( -2.072 -0.792 -2.546) 3.377 3.606 ( 0.350 -2.191 2.546) 3.377 3.945 ( 0.924 -0.936 -1.735) 2.177 3.945 ( -1.273 0.332 1.735) 2.177 4.147 ( -11.991 6.381 -3.123) 13.938 4.147 ( 11.522 -7.194 3.123) 13.938 4.456 ( -3.366 -3.865 -1.974) 5.492 4.456 ( -1.664 -4.847 1.974) 5.492 4.778 ( -0.811 0.714 -5.076) 5.190 4.778 ( 1.024 -0.346 5.076) 5.190 4.954 ( 1.290 1.691 -2.033) 2.942 4.954 ( 0.819 1.962 2.033) 2.942 5.175 ( -2.636 5.958 -5.834) 8.745 5.175 ( 6.477 0.696 5.834) 8.745 5.394 ( -1.078 2.950 -2.726) 4.159 5.394 ( 3.094 0.542 2.726) 4.159 5.662 ( -3.428 -3.443 -2.447) 5.441 5.662 ( -1.268 -4.691 2.447) 5.441 5.872 ( 4.886 0.372 -1.266) 5.061 5.872 ( -2.121 4.417 1.266) 5.061 6.570 ( -14.382 14.477 -1.905) 20.495 6.570 ( 19.729 -5.217 1.905) 20.495 10.903 ( -1.386 2.235 -1.574) 3.064 10.903 ( 2.628 -0.083 1.574) 3.064 11.115 ( 0.118 0.285 -1.858) 1.884 11.115 ( 0.188 0.245 1.858) 1.884 13.614 ( -0.134 0.300 -0.879) 0.938 13.614 ( 0.326 0.034 0.879) 0.938 13.690 ( -1.974 -0.472 -0.292) 2.051 13.690 ( 0.578 -1.946 0.292) 2.051 17.512 ( -1.549 0.249 -1.115) 1.925 17.512 ( 0.990 -1.217 1.115) 1.925 17.802 ( 0.353 -0.295 -0.084) 0.468 17.802 ( -0.433 0.158 0.084) 0.468 20.378 ( -0.016 -0.133 -1.893) 1.898 20.378 ( -0.107 -0.081 1.893) 1.898 20.392 ( 0.070 0.150 -1.730) 1.738 20.392 ( 0.094 0.136 1.730) 1.738 21.431 ( -2.137 2.436 -9.244) 9.796 21.431 ( 3.178 -0.633 9.244) 9.796 22.317 ( 0.268 -0.002 -0.008) 0.268 22.317 ( -0.135 0.231 0.008) 0.268 27.915 ( 0.145 0.143 -1.801) 1.812 27.915 ( 0.052 0.197 1.801) 1.812 27.971 ( 0.850 0.313 -0.715) 1.154 27.971 ( -0.154 0.893 0.715) 1.154 32.308 ( -0.007 0.021 -0.037) 0.043 32.308 ( 0.021 0.005 0.037) 0.043 35.909 ( -2.771 0.302 -9.762) 10.153 35.909 ( 1.647 -2.249 9.762) 10.153 36.257 ( -7.424 -0.736 -18.025) 19.508 36.257 ( 3.074 -6.797 18.025) 19.508 42.112 ( -2.009 -7.591 -3.356) 8.540 42.112 ( -5.570 -5.535 3.356) 8.540 42.757 ( -4.944 3.222 -9.819) 11.456 42.757 ( 5.262 -2.670 9.819) 11.456 45.103 ( -1.517 2.876 -5.218) 6.148 45.103 ( 3.249 0.125 5.218) 6.148 ======================= Grid point 117 (44/65) ======================= q-point: (-0.38 0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( -0.000 -6.348 2.837) 6.953 2.050 ( -0.000 -7.666 -2.548) 8.079 2.073 ( -0.000 -2.050 5.692) 6.050 2.249 ( 0.000 -3.090 -4.045) 5.090 2.403 ( -0.000 3.788 2.405) 4.487 2.624 ( 0.000 6.869 -0.142) 6.870 2.705 ( -0.000 -0.876 3.389) 3.501 3.002 ( 0.000 2.665 -0.270) 2.679 3.098 ( 0.000 7.224 -1.785) 7.441 3.118 ( 0.000 -8.762 -3.814) 9.556 3.323 ( 0.000 -3.454 -4.089) 5.353 3.392 ( -0.000 0.964 1.529) 1.807 3.453 ( 0.000 -6.522 -5.072) 8.262 3.511 ( -0.000 3.628 3.470) 5.021 3.640 ( -0.000 -3.320 3.557) 4.866 3.644 ( 0.000 -6.467 -6.608) 9.246 3.889 ( -0.000 -9.572 5.275) 10.929 3.935 ( -0.000 0.485 0.884) 1.009 3.977 ( 0.000 -1.381 -2.737) 3.065 4.416 ( 0.000 3.471 -3.826) 5.166 4.451 ( -0.000 -0.066 2.406) 2.407 4.574 ( -0.000 -5.314 0.361) 5.327 4.762 ( 0.000 -2.331 -1.546) 2.797 4.848 ( -0.000 2.504 1.427) 2.882 4.887 ( -0.000 1.283 3.801) 4.012 4.947 ( 0.000 -0.994 -3.473) 3.612 5.005 ( 0.000 1.054 -2.493) 2.707 5.161 ( -0.000 0.969 6.931) 6.998 5.315 ( 0.000 9.548 -4.427) 10.524 5.370 ( -0.000 -1.272 5.000) 5.159 5.711 ( 0.000 1.382 -2.099) 2.513 5.748 ( -0.000 -5.979 -2.370) 6.431 5.851 ( 0.000 0.304 -3.792) 3.805 5.868 ( -0.000 4.205 5.350) 6.805 6.095 ( -0.000 -6.301 4.892) 7.977 6.708 ( 0.000 15.722 2.673) 15.948 10.803 ( -0.000 -0.259 1.733) 1.753 10.998 ( 0.000 3.047 -0.434) 3.078 11.018 ( -0.000 -1.516 -0.264) 1.539 11.157 ( 0.000 2.395 -1.428) 2.789 13.592 ( -0.000 -0.508 1.061) 1.176 13.655 ( 0.000 -0.637 -0.841) 1.055 13.669 ( -0.000 -1.380 0.075) 1.382 13.746 ( 0.000 -0.418 -0.890) 0.984 17.491 ( -0.000 -1.468 0.969) 1.759 17.560 ( 0.000 -0.007 -1.198) 1.198 17.799 ( 0.000 -0.266 -0.256) 0.370 17.814 ( 0.000 0.443 -0.374) 0.579 20.307 ( -0.000 0.160 4.629) 4.631 20.307 ( -0.000 0.091 4.478) 4.479 20.452 ( 0.000 -0.205 -3.920) 3.926 20.460 ( 0.000 -0.145 -4.234) 4.236 21.204 ( -0.000 -0.223 11.391) 11.393 21.582 ( 0.000 1.986 -6.455) 6.753 22.311 ( -0.000 0.004 0.066) 0.067 22.318 ( 0.000 0.301 0.006) 0.301 27.877 ( -0.000 0.508 1.755) 1.827 27.938 ( 0.000 -0.183 -0.283) 0.337 27.957 ( 0.000 0.658 -1.491) 1.630 27.963 ( 0.000 1.238 0.050) 1.239 32.306 ( -0.000 0.027 0.054) 0.060 32.309 ( 0.000 0.027 -0.028) 0.039 35.783 ( -0.000 -3.948 8.612) 9.474 35.953 ( -0.000 -6.313 13.263) 14.689 36.142 ( 0.000 -1.224 -10.577) 10.647 36.689 ( 0.000 -1.132 -18.195) 18.230 42.117 ( -0.000 -8.527 3.265) 9.131 42.238 ( -0.000 -10.026 8.258) 12.989 42.653 ( 0.000 2.215 -8.956) 9.226 43.145 ( 0.000 2.045 -19.292) 19.400 44.960 ( -0.000 1.105 3.851) 4.007 45.204 ( 0.000 3.466 -6.393) 7.273 ======================= Grid point 119 (45/65) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 3.346 -11.498 -9.138) 15.063 1.887 ( 1.962 -13.398 -10.233) 16.973 2.059 ( -13.227 -1.508 4.787) 14.147 2.356 ( 12.733 2.461 4.065) 13.591 2.380 ( -10.948 2.770 0.211) 11.295 2.681 ( 2.533 8.454 1.804) 9.008 2.854 ( 5.903 -1.082 2.708) 6.584 2.965 ( 3.238 -11.703 -6.363) 13.709 3.020 ( -1.999 -5.100 0.468) 5.498 3.087 ( 1.514 5.845 -1.734) 6.282 3.211 ( -1.734 2.031 -6.234) 6.782 3.356 ( -3.003 3.168 -3.337) 5.495 3.392 ( -2.207 -5.309 3.083) 6.523 3.476 ( -1.599 -0.854 -2.875) 3.399 3.610 ( -2.685 -2.434 4.469) 5.754 3.668 ( -2.473 -4.411 2.770) 5.767 3.908 ( 0.961 -5.123 -0.188) 5.216 3.959 ( 2.641 -1.898 0.433) 3.281 3.981 ( 2.447 -1.764 3.636) 4.724 4.331 ( -5.498 4.079 -3.951) 7.904 4.478 ( -0.636 -4.313 1.775) 4.707 4.520 ( -2.097 -5.757 -1.562) 6.323 4.730 ( 2.704 -1.839 -0.396) 3.294 4.822 ( -3.502 2.299 -5.069) 6.576 4.911 ( -0.424 2.241 2.630) 3.482 4.996 ( -0.127 1.423 0.175) 1.439 5.032 ( 5.971 1.746 5.192) 8.103 5.211 ( -0.668 6.433 -4.044) 7.628 5.353 ( 0.869 2.915 4.018) 5.039 5.422 ( -1.342 1.925 1.415) 2.740 5.666 ( 0.227 -2.762 -1.587) 3.194 5.704 ( 0.976 -3.009 -1.563) 3.529 5.801 ( 0.574 -1.380 -1.381) 2.034 5.940 ( -4.928 3.615 3.264) 6.928 6.215 ( 13.743 -5.148 3.635) 15.119 6.795 ( -6.444 17.481 -0.152) 18.631 10.844 ( 1.870 -0.069 1.941) 2.697 10.960 ( -3.652 0.718 -1.234) 3.921 11.046 ( 3.985 1.091 -0.094) 4.132 11.156 ( -1.244 1.965 0.242) 2.338 13.609 ( 0.142 0.042 1.014) 1.025 13.629 ( -1.164 -0.468 -0.882) 1.534 13.669 ( 1.297 -1.716 -0.055) 2.152 13.722 ( -0.983 -0.799 -0.848) 1.524 17.499 ( 0.315 -1.744 0.918) 1.996 17.535 ( -0.659 0.219 -1.395) 1.558 17.794 ( 0.205 -0.446 -0.168) 0.519 17.811 ( -0.262 0.438 -0.177) 0.541 20.376 ( 0.060 -0.226 -2.266) 2.278 20.381 ( -0.088 -0.148 -2.905) 2.910 20.390 ( 0.068 0.160 3.477) 3.481 20.391 ( 0.068 0.183 1.966) 1.976 21.392 ( 0.926 -0.460 10.008) 10.061 21.467 ( -1.125 3.977 -8.527) 9.476 22.313 ( 0.127 0.010 0.065) 0.143 22.320 ( -0.088 0.364 0.049) 0.378 27.908 ( 0.231 0.364 0.777) 0.889 27.925 ( -0.718 0.221 -0.307) 0.811 27.949 ( 1.135 0.620 -0.550) 1.405 27.974 ( -0.047 0.915 0.491) 1.039 32.307 ( 0.012 0.033 0.050) 0.061 32.308 ( -0.022 0.028 -0.022) 0.042 35.906 ( -0.798 -4.584 8.845) 9.995 35.950 ( -1.209 0.473 -10.382) 10.462 36.179 ( 3.433 -9.369 16.355) 19.159 36.354 ( -2.407 -2.453 -17.730) 18.060 42.102 ( 0.546 -9.311 0.380) 9.334 42.275 ( -8.097 -10.988 6.049) 14.929 42.590 ( 8.680 -0.852 -1.477) 8.846 42.852 ( -2.741 0.676 -12.889) 13.195 45.058 ( 1.202 0.843 5.999) 6.176 45.127 ( -0.703 4.320 -4.807) 6.500 ======================= Grid point 127 (46/65) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 0.000 -12.829 -13.918) 18.929 1.588 ( 0.000 -19.487 -12.445) 23.122 2.117 ( 0.000 -5.187 -2.416) 5.722 2.219 ( 0.000 -15.606 -10.727) 18.937 2.495 ( -0.000 1.954 5.031) 5.398 2.720 ( 0.000 8.993 0.942) 9.042 2.781 ( 0.000 -7.007 -3.636) 7.894 2.863 ( -0.000 -4.800 0.755) 4.859 3.018 ( -0.000 -0.649 -0.187) 0.675 3.082 ( 0.000 8.734 -1.318) 8.833 3.216 ( -0.000 2.416 2.651) 3.586 3.357 ( 0.000 6.619 0.347) 6.628 3.395 ( 0.000 -2.247 -3.083) 3.815 3.486 ( -0.000 4.260 4.106) 5.917 3.661 ( -0.000 -5.459 2.136) 5.862 3.700 ( -0.000 -6.235 1.833) 6.499 3.895 ( -0.000 -7.128 1.559) 7.296 3.903 ( 0.000 -0.662 -1.086) 1.272 4.035 ( -0.000 -2.366 2.221) 3.245 4.323 ( 0.000 6.061 -2.039) 6.395 4.461 ( -0.000 -5.778 -0.183) 5.781 4.475 ( -0.000 -6.768 -0.367) 6.778 4.723 ( -0.000 -1.529 1.971) 2.495 4.769 ( 0.000 4.304 -5.758) 7.189 4.972 ( 0.000 3.444 0.858) 3.550 5.001 ( -0.000 0.545 1.502) 1.597 5.091 ( -0.000 3.478 2.758) 4.439 5.169 ( 0.000 5.798 -4.391) 7.272 5.409 ( 0.000 2.856 -1.348) 3.158 5.496 ( -0.000 4.329 3.680) 5.682 5.636 ( -0.000 0.407 1.697) 1.745 5.674 ( -0.000 -6.236 0.968) 6.310 5.771 ( -0.000 -5.438 0.361) 5.450 6.025 ( 0.000 2.468 -0.227) 2.478 6.145 ( -0.000 -4.396 0.692) 4.450 6.916 ( 0.000 19.757 -1.908) 19.849 10.871 ( -0.000 -0.384 2.345) 2.377 10.949 ( 0.000 -2.193 -1.500) 2.657 11.050 ( 0.000 5.054 0.696) 5.102 11.181 ( -0.000 1.180 0.715) 1.380 13.621 ( 0.000 -0.534 -0.645) 0.837 13.626 ( -0.000 0.245 0.875) 0.908 13.647 ( -0.000 -1.726 -0.319) 1.755 13.706 ( 0.000 -0.964 -0.899) 1.318 17.501 ( -0.000 -2.007 0.733) 2.137 17.514 ( 0.000 0.222 -1.476) 1.493 17.789 ( -0.000 -0.466 -0.003) 0.466 17.811 ( 0.000 0.314 -0.178) 0.361 20.302 ( 0.000 -0.207 -4.430) 4.435 20.302 ( 0.000 -0.230 -4.309) 4.315 20.466 ( -0.000 0.310 4.187) 4.198 20.467 ( -0.000 0.233 4.233) 4.239 21.346 ( 0.000 7.335 -10.268) 12.619 21.536 ( -0.000 -0.565 7.541) 7.562 22.314 ( -0.000 0.038 0.091) 0.098 22.324 ( 0.000 0.422 0.058) 0.426 27.903 ( 0.000 0.567 -1.083) 1.222 27.922 ( 0.000 -0.313 -0.367) 0.483 27.962 ( -0.000 1.096 1.494) 1.853 27.989 ( -0.000 0.677 0.739) 1.002 32.308 ( 0.000 0.024 -0.003) 0.025 32.308 ( -0.000 0.028 0.043) 0.051 35.783 ( 0.000 1.357 -9.578) 9.673 36.035 ( -0.000 -5.732 8.451) 10.212 36.052 ( 0.000 -3.134 -15.379) 15.695 36.411 ( -0.000 -14.105 19.882) 24.377 42.040 ( -0.000 -6.600 -1.899) 6.868 42.380 ( -0.000 -11.476 4.232) 12.231 42.469 ( 0.000 -1.852 -2.731) 3.300 42.736 ( -0.000 -12.153 4.040) 12.807 45.092 ( 0.000 5.079 -2.911) 5.854 45.170 ( -0.000 0.937 6.780) 6.845 ======================= Grid point 156 (47/65) ======================= q-point: ( 0.25 -0.75 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( -0.000 0.000 16.809) 16.809 2.067 ( -0.000 0.000 16.809) 16.809 2.268 ( 0.000 -0.000 -10.351) 10.351 2.268 ( 0.000 -0.000 -10.351) 10.351 2.457 ( -0.000 0.000 4.021) 4.021 2.550 ( 0.000 -0.000 -6.679) 6.679 2.697 ( -0.000 0.000 5.937) 5.937 2.965 ( 0.000 -0.000 -2.422) 2.422 3.108 ( -0.000 0.000 3.608) 3.608 3.108 ( -0.000 0.000 3.608) 3.608 3.301 ( -0.000 -0.000 0.889) 0.889 3.301 ( 0.000 0.000 0.889) 0.889 3.379 ( 0.000 -0.000 -8.031) 8.031 3.379 ( 0.000 -0.000 -8.031) 8.031 3.539 ( -0.000 0.000 8.375) 8.375 3.810 ( -0.000 0.000 8.283) 8.283 3.810 ( -0.000 0.000 8.283) 8.283 4.015 ( -0.000 0.000 0.976) 0.976 4.015 ( -0.000 0.000 0.976) 0.976 4.334 ( -0.000 0.000 0.301) 0.301 4.437 ( -0.000 0.000 2.127) 2.127 4.628 ( -0.000 0.000 2.793) 2.793 4.628 ( 0.000 0.000 2.793) 2.793 4.798 ( 0.000 -0.000 -3.818) 3.818 4.798 ( 0.000 -0.000 -3.818) 3.818 4.917 ( 0.000 -0.000 -6.439) 6.439 5.031 ( 0.000 -0.000 -12.994) 12.994 5.031 ( 0.000 -0.000 -12.994) 12.994 5.183 ( -0.000 0.000 6.558) 6.558 5.738 ( -0.000 0.000 3.261) 3.261 5.738 ( 0.000 0.000 3.261) 3.261 5.755 ( -0.000 0.000 10.337) 10.337 5.804 ( 0.000 -0.000 -6.488) 6.488 5.804 ( 0.000 -0.000 -6.488) 6.488 5.921 ( -0.000 0.000 4.802) 4.802 6.998 ( 0.000 -0.000 -9.895) 9.895 10.860 ( 0.000 -0.000 -0.470) 0.470 10.860 ( 0.000 0.000 -0.470) 0.470 11.130 ( -0.000 -0.000 -0.649) 0.649 11.130 ( 0.000 0.000 -0.649) 0.649 13.655 ( -0.000 0.000 0.702) 0.702 13.655 ( -0.000 0.000 0.702) 0.702 13.676 ( -0.000 -0.000 0.412) 0.412 13.676 ( 0.000 0.000 0.412) 0.412 17.446 ( -0.000 0.000 0.006) 0.006 17.619 ( -0.000 0.000 1.384) 1.384 17.776 ( 0.000 -0.000 -0.146) 0.146 17.847 ( -0.000 0.000 0.617) 0.617 20.239 ( 0.000 -0.000 -3.735) 3.735 20.239 ( 0.000 -0.000 -3.735) 3.735 20.509 ( -0.000 0.000 3.155) 3.155 20.509 ( -0.000 0.000 3.155) 3.155 21.006 ( 0.000 -0.000 -9.924) 9.924 21.712 ( -0.000 0.000 1.930) 1.930 22.306 ( 0.000 -0.000 -0.174) 0.174 22.325 ( 0.000 -0.000 -0.143) 0.143 27.894 ( 0.000 -0.000 -1.003) 1.003 27.894 ( 0.000 0.000 -1.003) 1.003 27.974 ( -0.000 0.000 0.339) 0.339 27.974 ( -0.000 0.000 0.339) 0.339 32.309 ( -0.000 0.000 0.005) 0.005 32.310 ( -0.000 0.000 0.032) 0.032 35.605 ( 0.000 -0.000 -3.856) 3.856 35.605 ( 0.000 -0.000 -3.856) 3.856 36.640 ( -0.000 0.000 12.112) 12.112 36.640 ( -0.000 0.000 12.112) 12.112 41.942 ( -0.000 0.000 0.862) 0.862 41.942 ( -0.000 0.000 0.862) 0.862 43.239 ( -0.000 0.000 14.722) 14.722 43.239 ( -0.000 0.000 14.722) 14.722 44.830 ( 0.000 -0.000 -5.377) 5.377 45.385 ( -0.000 0.000 4.304) 4.304 ======================= Grid point 159 (48/65) ======================= q-point: (-0.62 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -18.078 -10.437 -9.805) 23.063 2.194 ( -4.153 -2.398 -1.294) 4.967 2.321 ( 5.923 3.420 -0.901) 6.898 2.333 ( -0.739 -0.426 15.730) 15.753 2.456 ( -0.707 -0.408 0.040) 0.817 2.523 ( -0.007 -0.004 2.654) 2.654 2.837 ( 8.055 4.651 2.686) 9.682 2.940 ( 0.996 0.575 -1.546) 1.926 3.085 ( -8.237 -4.756 1.730) 9.668 3.181 ( -0.838 -0.484 -0.375) 1.037 3.238 ( 4.200 2.425 -6.475) 8.090 3.282 ( 1.745 1.008 -0.648) 2.117 3.313 ( -4.308 -2.487 -0.780) 5.035 3.339 ( -1.832 -1.058 3.884) 4.423 3.669 ( 2.796 1.614 4.187) 5.287 3.863 ( -4.264 -2.462 2.543) 5.542 3.931 ( -0.160 -0.092 4.419) 4.423 3.993 ( -4.739 -2.736 1.909) 5.796 4.083 ( 1.400 0.808 6.229) 6.435 4.355 ( 0.447 0.258 -0.202) 0.555 4.471 ( -0.736 -0.425 1.619) 1.829 4.596 ( -8.006 -4.622 -2.012) 9.461 4.725 ( 2.740 1.582 2.720) 4.173 4.740 ( -0.160 -0.092 -3.835) 3.840 4.787 ( 3.362 1.941 -1.167) 4.054 4.826 ( 2.268 1.309 -8.342) 8.743 4.848 ( 8.250 4.763 -0.784) 9.559 4.878 ( 6.026 3.479 -10.276) 12.410 5.302 ( -1.725 -0.996 7.332) 7.598 5.681 ( 0.564 0.326 -5.876) 5.912 5.685 ( -2.574 -1.486 -3.125) 4.313 5.762 ( -0.752 -0.434 -1.293) 1.557 5.833 ( 3.260 1.882 2.243) 4.382 5.901 ( -1.569 -0.906 7.363) 7.582 5.997 ( 2.017 1.164 3.350) 4.080 6.790 ( -4.062 -2.345 -11.035) 11.990 10.851 ( 1.349 0.779 -0.353) 1.598 10.872 ( 1.110 0.641 -0.134) 1.289 11.092 ( -1.881 -1.086 -0.922) 2.360 11.144 ( 1.646 0.950 -0.474) 1.959 13.654 ( -1.216 -0.702 0.217) 1.421 13.663 ( -0.270 -0.156 0.714) 0.779 13.676 ( -0.019 -0.011 0.706) 0.706 13.697 ( 0.392 0.226 0.386) 0.595 17.451 ( 0.183 0.105 0.361) 0.418 17.630 ( -0.987 -0.570 0.663) 1.319 17.778 ( 0.543 0.313 0.026) 0.627 17.852 ( -0.521 -0.301 0.289) 0.668 20.187 ( -0.035 -0.020 -2.158) 2.158 20.188 ( 0.006 0.003 -2.048) 2.048 20.550 ( 0.013 0.007 1.726) 1.726 20.554 ( 0.302 0.174 1.784) 1.818 20.868 ( 0.089 0.051 -5.991) 5.991 21.735 ( -0.344 -0.198 1.101) 1.170 22.304 ( 0.155 0.090 -0.068) 0.192 22.322 ( -0.040 -0.023 -0.137) 0.144 27.861 ( -1.135 -0.655 -0.817) 1.545 27.899 ( 1.584 0.915 -0.614) 1.930 27.979 ( 0.209 0.121 0.070) 0.252 27.980 ( 0.304 0.175 0.096) 0.364 32.309 ( -0.043 -0.025 -0.011) 0.051 32.310 ( -0.021 -0.012 0.010) 0.026 35.564 ( 0.406 0.235 -1.562) 1.631 35.571 ( 0.506 0.292 -0.660) 0.882 36.676 ( -9.826 -5.673 6.524) 13.088 36.932 ( 8.926 5.153 7.789) 12.919 41.950 ( -1.083 -0.626 1.514) 1.964 41.990 ( 2.474 1.429 2.047) 3.515 43.250 ( -15.909 -9.185 6.673) 19.545 43.620 ( 12.592 7.270 11.016) 18.242 44.776 ( 2.908 1.679 -2.860) 4.411 45.439 ( -0.496 -0.286 2.229) 2.302 ======================= Grid point 160 (49/65) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( -18.720 -10.808 -3.256) 21.860 2.045 ( -13.871 -8.009 -1.009) 16.049 2.320 ( 3.862 2.230 -4.368) 6.243 2.490 ( -5.201 -3.003 3.327) 6.866 2.503 ( -0.574 -0.331 4.192) 4.244 2.614 ( -0.262 -0.151 10.621) 10.625 2.915 ( 1.299 0.750 -4.070) 4.337 2.932 ( 2.739 1.581 -2.398) 3.969 3.005 ( 0.063 0.036 0.811) 0.814 3.090 ( 1.680 0.970 -8.319) 8.542 3.171 ( -14.954 -8.634 3.530) 17.625 3.275 ( 0.910 0.526 -0.426) 1.134 3.353 ( 4.163 2.404 0.102) 4.808 3.392 ( 1.521 0.878 5.160) 5.450 3.741 ( 2.072 1.197 0.611) 2.470 3.856 ( -3.786 -2.186 3.737) 5.752 3.940 ( -1.916 -1.106 0.865) 2.376 3.993 ( -4.686 -2.706 3.184) 6.279 4.252 ( 3.239 1.870 9.342) 10.063 4.297 ( -4.227 -2.441 -3.318) 5.902 4.392 ( -5.928 -3.423 -8.160) 10.651 4.471 ( -1.953 -1.127 1.248) 2.577 4.717 ( -0.988 -0.570 2.694) 2.926 4.724 ( 4.925 2.844 -5.312) 7.782 4.786 ( 3.745 2.162 0.425) 4.345 4.814 ( 5.453 3.148 -6.766) 9.242 4.918 ( 3.043 1.757 5.582) 6.596 5.032 ( 9.532 5.504 3.244) 11.475 5.324 ( -5.950 -3.435 0.972) 6.939 5.611 ( 2.090 1.207 -4.612) 5.206 5.672 ( 6.345 3.663 -0.860) 7.376 5.708 ( -4.372 -2.524 -0.181) 5.052 5.898 ( 2.131 1.230 1.469) 2.866 5.954 ( -2.347 -1.355 2.400) 3.620 6.120 ( 7.504 4.332 4.068) 9.572 6.530 ( -7.167 -4.138 -10.368) 13.265 10.882 ( 3.891 2.247 -0.256) 4.500 10.887 ( 0.789 0.455 0.545) 1.061 11.051 ( -1.436 -0.829 -1.453) 2.205 11.157 ( 1.654 0.955 -0.541) 1.985 13.643 ( -1.096 -0.633 0.210) 1.283 13.673 ( -0.242 -0.140 0.794) 0.841 13.683 ( -0.272 -0.157 0.115) 0.334 13.698 ( -0.969 -0.559 0.259) 1.148 17.462 ( 0.075 0.043 0.666) 0.672 17.616 ( -1.877 -1.084 -0.054) 2.168 17.789 ( 0.751 0.433 0.129) 0.876 17.843 ( -0.771 -0.445 -0.298) 0.939 20.167 ( -0.059 -0.034 -0.116) 0.134 20.171 ( 0.034 0.020 0.023) 0.046 20.567 ( 0.180 0.104 0.128) 0.244 20.575 ( 0.326 0.188 0.098) 0.389 20.815 ( -0.065 -0.037 0.086) 0.114 21.739 ( -0.401 -0.231 -0.243) 0.523 22.307 ( 0.323 0.187 0.029) 0.374 22.320 ( -0.009 -0.005 -0.142) 0.142 27.842 ( -0.434 -0.251 -0.112) 0.513 27.909 ( 1.290 0.745 -0.439) 1.553 27.983 ( 0.661 0.382 -0.188) 0.787 27.984 ( 0.579 0.334 -0.334) 0.747 32.308 ( -0.026 -0.015 -0.021) 0.037 32.310 ( -0.020 -0.011 -0.013) 0.026 35.556 ( -0.587 -0.339 0.831) 1.072 35.597 ( 0.304 0.176 3.181) 3.200 36.609 ( -9.702 -5.601 0.734) 11.227 37.116 ( 7.789 4.497 0.442) 9.005 41.966 ( -1.762 -1.017 2.679) 3.364 42.075 ( 3.213 1.855 3.547) 5.133 43.071 ( -17.724 -10.233 -0.892) 20.486 43.890 ( 12.623 7.288 -0.598) 14.588 44.805 ( 5.355 3.092 -0.491) 6.203 45.442 ( -0.316 -0.183 -1.436) 1.482 ======================= Grid point 161 (50/65) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -16.723 -9.655 7.861) 20.849 1.837 ( -18.340 -10.588 2.010) 21.272 2.271 ( -5.409 -3.123 -0.379) 6.258 2.413 ( -10.553 -6.093 1.175) 12.242 2.584 ( 6.182 3.569 0.758) 7.178 2.709 ( 1.478 0.853 -2.914) 3.377 2.831 ( -1.811 -1.045 -1.589) 2.626 2.883 ( -14.347 -8.283 4.094) 17.065 2.997 ( 1.676 0.968 -1.638) 2.535 3.086 ( 5.653 3.264 0.486) 6.545 3.139 ( -0.176 -0.102 4.006) 4.011 3.187 ( -0.756 -0.436 -4.791) 4.870 3.450 ( -1.950 -1.126 1.371) 2.636 3.453 ( 6.831 3.944 -0.463) 7.902 3.770 ( -1.743 -1.006 2.592) 3.282 3.875 ( -0.493 -0.285 1.450) 1.558 3.896 ( -5.904 -3.408 -1.746) 7.037 3.998 ( -2.900 -1.674 4.041) 5.248 4.175 ( -5.312 -3.067 -2.345) 6.567 4.230 ( 1.164 0.672 -6.084) 6.231 4.448 ( 3.357 1.938 7.585) 8.518 4.485 ( -1.278 -0.738 2.827) 3.189 4.703 ( -3.847 -2.221 -2.807) 5.254 4.749 ( 4.910 2.835 -0.006) 5.670 4.846 ( 3.529 2.038 1.167) 4.239 4.852 ( 5.267 3.041 4.434) 7.527 5.018 ( 0.358 0.207 2.492) 2.526 5.108 ( -1.535 -0.886 -0.213) 1.785 5.262 ( -2.376 -1.372 0.924) 2.895 5.557 ( 5.289 3.053 -7.993) 10.059 5.719 ( -0.234 -0.135 5.061) 5.068 5.726 ( 5.007 2.891 -3.272) 6.643 5.941 ( -2.804 -1.619 0.842) 3.345 5.942 ( 0.877 0.506 0.399) 1.088 6.281 ( -8.199 -4.734 -5.541) 10.970 6.332 ( 14.476 8.358 4.003) 17.188 10.911 ( 0.353 0.204 1.285) 1.348 10.933 ( 4.441 2.564 -0.585) 5.162 11.004 ( -0.506 -0.292 -2.342) 2.414 11.168 ( 1.712 0.988 -0.716) 2.103 13.632 ( -1.015 -0.586 0.124) 1.179 13.671 ( -0.735 -0.424 -0.628) 1.056 13.682 ( -1.066 -0.616 0.430) 1.304 13.687 ( -0.894 -0.516 0.710) 1.253 17.475 ( -0.113 -0.065 0.934) 0.943 17.582 ( -2.346 -1.354 -0.568) 2.768 17.799 ( 0.543 0.313 0.094) 0.634 17.823 ( -0.811 -0.468 -0.757) 1.204 20.183 ( -0.001 -0.000 2.024) 2.024 20.189 ( 0.013 0.008 1.998) 1.998 20.558 ( 0.309 0.178 -1.501) 1.543 20.566 ( 0.284 0.164 -1.632) 1.665 20.879 ( 0.712 0.411 7.187) 7.234 21.713 ( -0.462 -0.267 -2.250) 2.312 22.313 ( 0.419 0.242 0.055) 0.487 22.317 ( 0.026 0.015 -0.154) 0.157 27.847 ( 0.394 0.228 0.713) 0.846 27.916 ( 0.620 0.358 -0.260) 0.762 27.983 ( 0.788 0.455 -0.836) 1.235 27.989 ( 1.045 0.603 -0.493) 1.303 32.308 ( 0.019 0.011 -0.019) 0.029 32.310 ( -0.004 -0.002 -0.028) 0.028 35.579 ( -1.473 -0.850 3.537) 3.925 35.688 ( -0.300 -0.173 7.477) 7.485 36.457 ( -8.830 -5.098 -4.141) 11.005 37.124 ( 4.455 2.572 -9.761) 11.034 41.997 ( -2.426 -1.401 4.179) 5.031 42.192 ( 3.028 1.748 5.443) 6.469 42.800 ( -15.312 -8.840 -4.459) 18.235 43.846 ( 5.379 3.105 -20.728) 21.639 44.885 ( 6.076 3.508 0.890) 7.072 45.380 ( -0.201 -0.116 -5.293) 5.298 ======================= Grid point 162 (51/65) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -12.672 -7.316 15.428) 21.263 1.662 ( -19.435 -11.221 6.988) 23.504 2.179 ( -8.141 -4.700 0.760) 9.431 2.287 ( -15.238 -8.797 4.602) 18.187 2.595 ( -0.491 -0.283 -7.654) 7.675 2.656 ( 6.415 3.704 -1.952) 7.660 2.804 ( -12.702 -7.334 7.449) 16.450 2.860 ( 0.796 0.459 4.291) 4.388 3.009 ( 2.629 1.518 -1.191) 3.261 3.038 ( -0.455 -0.263 -3.912) 3.947 3.228 ( 2.795 1.613 1.408) 3.521 3.250 ( 11.265 6.504 -1.063) 13.051 3.401 ( -4.493 -2.594 -0.368) 5.201 3.497 ( 3.819 2.205 -2.296) 4.971 3.765 ( -4.583 -2.646 1.550) 5.515 3.770 ( -5.915 -3.415 -2.715) 7.349 3.895 ( 0.603 0.348 0.420) 0.813 3.980 ( -5.396 -3.115 0.145) 6.232 4.104 ( -4.321 -2.495 -0.218) 4.994 4.226 ( 6.782 3.915 -0.897) 7.882 4.499 ( -3.204 -1.850 1.992) 4.202 4.579 ( -6.329 -3.654 -2.720) 7.797 4.612 ( 4.378 2.527 5.998) 7.844 4.781 ( -0.837 -0.483 -1.345) 1.656 4.920 ( 2.654 1.532 2.234) 3.792 5.012 ( 4.493 2.594 3.134) 6.061 5.052 ( 4.352 2.512 1.038) 5.131 5.055 ( -1.461 -0.844 -0.800) 1.867 5.318 ( 1.187 0.685 4.989) 5.174 5.506 ( 5.219 3.013 -5.471) 8.139 5.693 ( 2.208 1.275 -5.362) 5.937 5.755 ( -3.651 -2.108 0.095) 4.217 5.878 ( -4.143 -2.392 -4.305) 6.435 5.961 ( 1.218 0.703 3.305) 3.592 6.179 ( -4.276 -2.469 1.716) 5.228 6.622 ( 18.361 10.601 4.241) 21.622 10.927 ( -0.658 -0.380 -2.900) 2.998 10.936 ( -0.551 -0.318 1.703) 1.818 11.003 ( 4.569 2.638 -0.894) 5.351 11.177 ( 1.589 0.917 -0.813) 2.007 13.622 ( -0.886 -0.512 0.248) 1.053 13.646 ( -0.696 -0.402 -0.998) 1.281 13.664 ( -1.830 -1.057 0.253) 2.129 13.697 ( -0.420 -0.242 0.983) 1.096 17.491 ( -0.113 -0.065 1.198) 1.205 17.540 ( -2.245 -1.296 -0.764) 2.703 17.800 ( -0.752 -0.434 -0.547) 1.026 17.806 ( 0.296 0.171 0.074) 0.350 20.233 ( 0.027 0.015 3.634) 3.634 20.236 ( -0.087 -0.050 3.482) 3.483 20.524 ( 0.339 0.196 -3.016) 3.042 20.528 ( 0.244 0.141 -3.135) 3.148 21.077 ( 3.928 2.268 11.934) 12.767 21.647 ( -0.494 -0.285 -4.768) 4.802 22.315 ( 0.031 0.018 -0.131) 0.136 22.319 ( 0.427 0.247 0.012) 0.494 27.873 ( 0.780 0.450 1.241) 1.533 27.919 ( 0.148 0.086 0.063) 0.182 27.975 ( 0.887 0.512 -1.348) 1.693 27.991 ( 0.947 0.547 -0.730) 1.315 32.308 ( 0.036 0.021 -0.009) 0.043 32.309 ( 0.007 0.004 -0.040) 0.041 35.646 ( -1.025 -0.592 6.533) 6.639 35.843 ( -1.256 -0.725 11.855) 11.943 36.252 ( -7.207 -4.161 -7.299) 11.069 36.877 ( -3.818 -2.205 -19.605) 20.094 42.039 ( -3.643 -2.103 4.844) 6.416 42.333 ( 1.376 0.795 7.237) 7.409 42.558 ( -9.673 -5.585 -3.692) 11.764 43.318 ( -12.462 -7.195 -31.988) 35.075 44.986 ( 5.593 3.229 1.897) 6.731 45.275 ( 0.365 0.211 -6.579) 6.592 ======================= Grid point 167 (52/65) ======================= q-point: ( 0.38 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( -0.000 -15.834 -4.627) 16.496 2.103 ( 0.000 11.128 -4.894) 12.157 2.286 ( -0.000 -8.680 -1.369) 8.787 2.498 ( -0.000 -13.759 5.367) 14.769 2.531 ( -0.000 -9.346 8.535) 12.656 2.643 ( -0.000 4.202 7.684) 8.758 2.895 ( 0.000 10.743 2.661) 11.068 2.906 ( 0.000 2.366 -3.132) 3.925 3.001 ( 0.000 -3.754 -8.342) 9.148 3.074 ( 0.000 6.278 -9.002) 10.975 3.220 ( -0.000 -2.621 6.182) 6.715 3.339 ( -0.000 0.998 4.900) 5.001 3.372 ( -0.000 -1.072 0.939) 1.425 3.383 ( -0.000 -1.374 0.215) 1.391 3.713 ( 0.000 5.068 0.671) 5.112 3.897 ( -0.000 -7.530 3.312) 8.226 3.976 ( -0.000 -0.836 2.592) 2.723 4.053 ( -0.000 -7.787 3.694) 8.619 4.195 ( -0.000 3.903 6.915) 7.940 4.342 ( 0.000 1.902 -4.989) 5.339 4.489 ( 0.000 -3.242 -2.037) 3.829 4.562 ( 0.000 1.533 -4.177) 4.450 4.605 ( 0.000 5.583 -7.717) 9.525 4.677 ( 0.000 4.459 -4.599) 6.406 4.763 ( -0.000 -0.524 1.862) 1.934 4.767 ( -0.000 1.007 1.206) 1.572 4.878 ( -0.000 3.365 6.000) 6.879 4.890 ( -0.000 4.629 6.503) 7.982 5.414 ( -0.000 -6.266 4.586) 7.765 5.553 ( 0.000 -0.436 -7.188) 7.201 5.608 ( 0.000 4.742 -4.419) 6.482 5.820 ( -0.000 -2.916 -0.107) 2.918 5.838 ( -0.000 2.783 3.556) 4.516 5.967 ( 0.000 1.502 -0.194) 1.514 6.052 ( -0.000 -2.995 5.201) 6.001 6.603 ( 0.000 -3.149 -10.973) 11.416 10.824 ( -0.000 -2.732 0.051) 2.732 10.893 ( 0.000 4.609 0.292) 4.618 11.069 ( 0.000 -2.757 -1.332) 3.062 11.137 ( 0.000 3.550 -1.031) 3.697 13.650 ( -0.000 -3.283 0.280) 3.294 13.675 ( -0.000 -0.240 0.623) 0.667 13.684 ( -0.000 -0.241 0.455) 0.515 13.716 ( 0.000 2.439 0.314) 2.459 17.461 ( -0.000 0.041 0.804) 0.805 17.635 ( -0.000 -1.071 -0.067) 1.073 17.780 ( 0.000 0.756 0.156) 0.772 17.852 ( 0.000 -0.535 -0.351) 0.639 20.168 ( 0.000 -0.135 -0.074) 0.154 20.171 ( 0.000 0.126 -0.037) 0.132 20.565 ( -0.000 -0.183 0.154) 0.240 20.571 ( 0.000 0.388 0.134) 0.410 20.816 ( -0.000 -0.024 0.075) 0.078 21.743 ( 0.000 -0.185 -0.315) 0.365 22.304 ( 0.000 0.138 0.032) 0.142 22.320 ( 0.000 -0.001 -0.174) 0.174 27.851 ( -0.000 -1.475 -0.295) 1.504 27.891 ( 0.000 2.067 -0.279) 2.086 27.974 ( 0.000 -0.005 -0.381) 0.381 27.979 ( 0.000 0.694 -0.315) 0.762 32.309 ( -0.000 -0.088 -0.029) 0.093 32.310 ( 0.000 -0.019 -0.022) 0.029 35.565 ( -0.000 -1.117 2.119) 2.396 35.591 ( -0.000 1.039 2.765) 2.954 36.734 ( -0.000 -12.610 0.773) 12.634 37.011 ( 0.000 11.634 0.709) 11.656 41.998 ( -0.000 -0.543 3.260) 3.305 42.028 ( -0.000 1.297 3.509) 3.741 43.325 ( -0.000 -16.884 -0.497) 16.891 43.687 ( 0.000 11.495 -0.532) 11.508 44.751 ( 0.000 5.209 -0.703) 5.257 45.445 ( 0.000 -0.058 -1.722) 1.723 ======================= Grid point 169 (53/65) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -11.754 -10.414 4.457) 16.324 2.106 ( -6.302 -2.250 1.076) 6.778 2.234 ( 2.946 0.577 -0.520) 3.046 2.488 ( 2.051 -15.668 1.966) 15.924 2.557 ( 2.263 -13.028 2.330) 13.426 2.683 ( -2.580 -2.965 -3.648) 5.362 2.831 ( -0.496 0.314 -2.821) 2.881 2.924 ( -0.331 6.086 -2.935) 6.765 2.961 ( 4.223 4.077 -1.265) 6.005 3.067 ( -0.763 13.810 1.400) 13.902 3.293 ( -6.640 -3.602 -1.522) 7.706 3.329 ( -7.791 -1.985 2.169) 8.327 3.360 ( 0.200 4.110 4.095) 5.805 3.434 ( 3.713 -3.654 3.516) 6.285 3.758 ( 0.813 5.836 0.831) 5.950 3.895 ( -0.721 -8.803 1.419) 8.946 3.998 ( -3.397 -1.422 -0.565) 3.726 4.033 ( -1.629 -7.902 3.769) 8.905 4.207 ( 1.236 -0.381 -9.535) 9.622 4.306 ( -5.395 -2.056 1.671) 6.010 4.399 ( 0.397 5.038 0.760) 5.111 4.522 ( -2.907 0.635 2.343) 3.788 4.633 ( 6.566 2.946 1.263) 7.306 4.726 ( 1.234 5.819 -0.312) 5.957 4.787 ( 1.145 0.783 2.698) 3.033 4.810 ( 0.452 2.907 2.531) 3.881 5.010 ( 0.043 2.001 5.223) 5.593 5.061 ( 4.904 3.724 5.379) 8.177 5.338 ( -4.785 -7.507 -1.472) 9.023 5.462 ( 4.133 -0.848 -6.868) 8.061 5.633 ( 3.515 3.996 0.228) 5.327 5.756 ( -2.831 -2.942 -0.997) 4.202 5.919 ( 0.174 4.376 0.728) 4.440 5.963 ( 1.560 1.837 -1.374) 2.774 6.133 ( 4.616 -2.768 4.271) 6.871 6.406 ( -3.590 -1.360 -7.463) 8.393 10.830 ( 3.121 -2.888 0.561) 4.289 10.928 ( -0.323 4.792 0.833) 4.875 11.024 ( -0.859 -1.630 -1.880) 2.632 11.140 ( 0.934 3.539 -1.605) 3.997 13.636 ( 0.122 -3.500 0.375) 3.522 13.681 ( -0.400 -0.597 0.173) 0.739 13.687 ( 0.015 -0.235 0.426) 0.486 13.725 ( -1.459 2.141 0.035) 2.591 17.477 ( -0.056 -0.205 1.106) 1.127 17.617 ( -0.978 -1.379 -0.684) 1.824 17.790 ( 0.324 0.804 0.172) 0.884 17.836 ( -0.396 -0.493 -0.808) 1.026 20.184 ( -0.046 -0.068 2.007) 2.009 20.188 ( 0.051 0.094 1.975) 1.978 20.554 ( 0.141 -0.122 -1.454) 1.466 20.562 ( 0.109 0.300 -1.575) 1.607 20.871 ( 0.167 0.070 6.268) 6.271 21.719 ( -0.204 -0.147 -2.288) 2.302 22.307 ( 0.183 0.166 0.083) 0.261 22.317 ( 0.013 0.050 -0.180) 0.187 27.844 ( 0.007 -0.855 0.445) 0.964 27.904 ( 0.449 1.819 -0.023) 1.874 27.967 ( 0.507 0.030 -0.702) 0.866 27.976 ( 0.305 0.996 -0.783) 1.303 32.308 ( 0.010 -0.092 -0.028) 0.097 32.310 ( 0.000 -0.006 -0.041) 0.041 35.612 ( -1.495 -1.730 4.967) 5.467 35.680 ( 0.776 0.114 6.956) 7.000 36.603 ( -4.906 -10.352 -4.717) 12.389 37.038 ( 3.267 8.402 -7.167) 11.517 42.048 ( -2.585 -1.196 5.008) 5.761 42.129 ( 3.033 0.379 5.705) 6.472 43.095 ( -12.134 -12.635 -6.882) 18.822 43.684 ( 8.645 6.005 -13.042) 16.760 44.798 ( 2.387 5.985 0.779) 6.490 45.382 ( -0.066 0.400 -5.561) 5.575 ======================= Grid point 170 (54/65) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -13.102 -5.505 12.249) 18.762 1.997 ( -14.692 -10.439 4.844) 18.663 2.274 ( -0.700 -0.448 -0.361) 0.906 2.419 ( 0.501 -11.039 -0.879) 11.086 2.536 ( 1.783 -3.414 -7.958) 8.841 2.574 ( 5.530 -1.612 -0.469) 5.779 2.832 ( 2.088 2.143 1.033) 3.165 2.921 ( 1.119 4.672 -1.186) 4.948 3.009 ( 4.226 -2.063 0.937) 4.795 3.142 ( -9.502 -2.054 -2.497) 10.037 3.174 ( -4.418 11.424 2.320) 12.466 3.274 ( -9.316 -1.885 4.187) 10.387 3.421 ( 1.730 -0.173 0.043) 1.739 3.485 ( -2.322 -0.346 1.999) 3.084 3.791 ( 0.071 -7.240 -0.886) 7.294 3.855 ( 2.374 0.730 -0.010) 2.483 3.895 ( -3.679 -1.529 -3.795) 5.502 4.063 ( -1.425 -1.543 -3.255) 3.874 4.103 ( 3.798 -3.442 2.432) 5.673 4.226 ( -9.082 -1.590 0.688) 9.245 4.499 ( 5.695 -0.989 3.418) 6.715 4.559 ( -2.898 -1.227 4.041) 5.123 4.693 ( -3.693 2.478 -1.589) 4.722 4.776 ( 2.087 3.854 4.386) 6.201 4.851 ( 2.848 2.051 0.994) 3.647 4.926 ( 4.204 3.485 4.262) 6.927 5.031 ( -2.052 0.593 -1.943) 2.888 5.110 ( -1.721 -1.503 -0.673) 2.382 5.315 ( -1.017 -2.228 4.722) 5.319 5.395 ( 5.520 -0.864 -5.290) 7.695 5.665 ( 0.368 5.630 -2.226) 6.065 5.752 ( 3.040 -1.269 1.007) 3.444 5.904 ( 0.704 -0.665 -3.379) 3.515 5.948 ( -0.146 -1.297 -1.902) 2.307 6.275 ( 8.285 0.970 3.102) 8.900 6.316 ( -0.816 6.064 0.968) 6.195 10.867 ( 4.828 -2.880 0.936) 5.699 10.949 ( -1.520 0.634 -1.152) 2.010 10.989 ( -0.719 3.787 -0.095) 3.856 11.141 ( 1.798 2.504 -1.866) 3.604 13.626 ( 0.147 -3.033 0.505) 3.078 13.664 ( -1.078 -0.774 -0.649) 1.478 13.699 ( 0.259 -0.412 0.768) 0.909 13.714 ( -2.481 1.439 -0.146) 2.872 17.494 ( -0.149 -0.487 1.279) 1.377 17.581 ( -1.665 -1.328 -1.022) 2.362 17.799 ( 0.345 0.491 0.073) 0.604 17.815 ( -0.617 -0.265 -0.724) 0.988 20.232 ( -0.014 0.024 3.658) 3.658 20.237 ( 0.027 0.038 3.532) 3.532 20.518 ( 0.265 -0.050 -2.920) 2.932 20.524 ( 0.149 0.189 -3.101) 3.110 21.027 ( 1.393 0.515 10.685) 10.788 21.656 ( -0.392 0.009 -4.805) 4.821 22.311 ( 0.320 0.164 0.061) 0.365 22.315 ( 0.020 0.097 -0.141) 0.172 27.858 ( 0.622 -0.294 1.176) 1.362 27.917 ( 0.061 1.447 0.191) 1.461 27.959 ( 0.661 0.246 -1.188) 1.381 27.972 ( 0.892 0.929 -0.927) 1.587 32.307 ( 0.047 -0.054 -0.006) 0.072 32.309 ( 0.006 0.017 -0.047) 0.051 35.685 ( -2.634 -2.185 7.339) 8.098 35.844 ( 1.077 -1.094 11.447) 11.549 36.385 ( -5.668 -7.611 -8.398) 12.672 36.903 ( 0.269 4.183 -15.051) 15.623 42.108 ( -3.445 -2.666 6.666) 7.963 42.278 ( 3.515 -1.851 8.133) 9.051 42.782 ( -11.586 -7.342 -8.183) 15.972 43.431 ( -0.007 1.572 -24.084) 24.136 44.885 ( 4.108 4.176 2.249) 6.275 45.271 ( 0.057 0.978 -7.394) 7.459 ======================= Grid point 171 (55/65) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( -12.588 -3.552 13.312) 18.662 1.904 ( -14.780 -8.734 7.957) 18.922 2.181 ( -2.822 -8.479 -3.358) 9.547 2.377 ( 2.854 -8.873 0.086) 9.321 2.418 ( -1.054 5.047 -6.237) 8.092 2.627 ( 6.335 5.806 -2.577) 8.971 2.894 ( 1.177 1.828 -0.143) 2.179 2.955 ( -1.406 0.110 3.426) 3.705 3.018 ( -1.493 3.356 -1.672) 4.035 3.075 ( -7.470 -6.051 9.134) 13.260 3.138 ( -0.799 -2.610 -2.525) 3.719 3.305 ( -2.318 7.792 0.969) 8.187 3.431 ( 0.897 -1.519 1.499) 2.315 3.463 ( -3.352 -0.297 -0.281) 3.377 3.705 ( 0.318 -7.696 -2.825) 8.204 3.784 ( -2.674 -4.388 -3.946) 6.479 3.902 ( 0.368 -0.238 1.811) 1.863 3.987 ( -0.303 0.757 -2.932) 3.043 4.117 ( -9.001 0.027 -2.379) 9.311 4.212 ( 5.498 -3.190 4.898) 8.025 4.549 ( -1.857 -4.548 1.095) 5.033 4.570 ( -3.536 -4.764 0.866) 5.996 4.692 ( 0.757 1.830 4.235) 4.675 4.775 ( -3.517 2.152 -1.900) 4.540 4.922 ( 2.664 0.036 -0.348) 2.687 4.995 ( 2.409 0.067 -1.356) 2.765 5.042 ( 3.997 2.727 1.943) 5.215 5.084 ( -0.280 6.044 -0.510) 6.072 5.373 ( 0.739 0.444 1.221) 1.495 5.395 ( 6.067 -1.328 -1.152) 6.316 5.652 ( -2.496 5.563 -0.539) 6.121 5.752 ( -2.019 -4.093 -0.387) 4.580 5.834 ( -1.189 -1.003 -2.845) 3.243 5.934 ( 5.513 -3.353 -1.160) 6.556 6.288 ( -8.737 9.875 0.059) 13.185 6.545 ( 19.361 3.753 3.997) 20.122 10.893 ( -1.915 0.588 -2.555) 3.247 10.917 ( 4.790 -3.012 1.196) 5.784 11.023 ( -1.361 4.979 1.145) 5.287 11.143 ( 2.637 1.007 -1.473) 3.184 13.623 ( 0.102 -2.102 0.725) 2.226 13.634 ( -1.018 -0.558 -1.019) 1.545 13.691 ( -2.682 0.706 -0.132) 2.777 13.712 ( 0.216 -0.789 0.867) 1.192 17.512 ( -0.015 -0.610 1.358) 1.488 17.538 ( -1.878 -0.983 -1.058) 2.369 17.799 ( -0.590 -0.096 -0.216) 0.636 17.805 ( 0.335 0.171 0.036) 0.378 20.303 ( -0.058 -0.067 4.517) 4.518 20.306 ( -0.096 0.109 4.401) 4.403 20.460 ( 0.286 0.012 -4.066) 4.076 20.463 ( 0.188 0.101 -4.207) 4.212 21.250 ( 3.373 1.075 11.394) 11.931 21.547 ( -0.607 0.315 -7.544) 7.575 22.314 ( -0.003 0.120 -0.080) 0.144 22.316 ( 0.379 0.143 0.002) 0.405 27.888 ( 0.836 -0.174 1.492) 1.719 27.928 ( -0.287 1.199 0.230) 1.255 27.943 ( 0.777 0.474 -1.416) 1.683 27.972 ( 1.073 0.678 -0.785) 1.492 32.308 ( 0.054 -0.020 0.014) 0.060 32.308 ( 0.006 0.024 -0.053) 0.058 35.791 ( -1.969 -1.970 9.330) 9.737 36.074 ( 0.598 -2.246 15.550) 15.723 36.137 ( -4.993 -5.164 -9.838) 12.182 36.587 ( -5.872 0.142 -19.332) 20.204 42.160 ( -5.974 -4.497 5.900) 9.524 42.395 ( 1.382 -11.517 2.775) 11.927 42.594 ( -5.534 3.697 1.788) 6.891 42.960 ( -9.776 -0.789 -20.996) 23.174 44.999 ( 4.668 2.596 3.711) 6.504 45.157 ( 0.502 1.537 -7.044) 7.227 ======================= Grid point 177 (56/65) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 0.000 -6.720 10.555) 12.513 2.191 ( -0.000 7.141 2.453) 7.550 2.248 ( 0.000 -8.019 4.183) 9.044 2.378 ( 0.000 -20.574 0.792) 20.590 2.434 ( 0.000 -8.846 -5.069) 10.196 2.584 ( 0.000 -1.880 -5.382) 5.701 2.826 ( 0.000 -2.168 -0.970) 2.375 2.897 ( 0.000 7.253 -3.301) 7.969 2.944 ( 0.000 7.278 -1.757) 7.487 3.203 ( 0.000 12.010 4.131) 12.700 3.311 ( -0.000 -5.992 -1.223) 6.116 3.312 ( 0.000 2.638 -1.694) 3.135 3.456 ( -0.000 -2.234 2.883) 3.647 3.510 ( 0.000 0.999 7.665) 7.730 3.800 ( -0.000 4.130 -0.050) 4.131 3.807 ( 0.000 -9.792 -4.963) 10.978 3.921 ( 0.000 -2.328 -5.335) 5.821 4.061 ( 0.000 1.263 -6.312) 6.438 4.091 ( 0.000 -12.053 6.489) 13.689 4.389 ( 0.000 -0.479 0.226) 0.530 4.402 ( -0.000 -0.283 4.033) 4.043 4.628 ( 0.000 -2.719 3.696) 4.589 4.635 ( -0.000 6.657 4.291) 7.920 4.803 ( -0.000 2.016 1.108) 2.300 4.829 ( 0.000 5.070 2.193) 5.524 4.855 ( 0.000 5.091 2.290) 5.582 5.081 ( 0.000 4.354 0.559) 4.390 5.102 ( 0.000 1.905 -3.721) 4.180 5.330 ( 0.000 -5.802 -3.441) 6.746 5.333 ( 0.000 -7.890 6.025) 9.927 5.667 ( 0.000 4.702 2.560) 5.354 5.711 ( 0.000 -0.706 -2.242) 2.351 5.895 ( 0.000 2.257 -4.407) 4.951 5.936 ( 0.000 -0.341 -3.239) 3.257 6.152 ( -0.000 -4.604 3.508) 5.788 6.372 ( 0.000 8.211 -0.731) 8.243 10.814 ( 0.000 -2.797 1.287) 3.079 10.974 ( 0.000 4.014 1.362) 4.238 10.989 ( 0.000 -0.740 -1.845) 1.987 11.120 ( 0.000 4.053 -2.642) 4.838 13.624 ( 0.000 -3.402 0.655) 3.464 13.681 ( 0.000 -0.660 -0.338) 0.741 13.690 ( -0.000 -0.742 0.519) 0.906 13.741 ( 0.000 1.752 -0.335) 1.784 17.496 ( 0.000 -0.645 1.332) 1.480 17.598 ( 0.000 -1.342 -1.122) 1.749 17.795 ( 0.000 0.678 0.098) 0.685 17.821 ( 0.000 -0.246 -0.792) 0.830 20.233 ( 0.000 0.004 3.660) 3.660 20.236 ( -0.000 0.081 3.538) 3.538 20.515 ( 0.000 -0.144 -2.877) 2.881 20.522 ( 0.000 0.201 -3.087) 3.094 21.015 ( 0.000 0.162 10.282) 10.283 21.660 ( 0.000 0.132 -4.809) 4.811 22.308 ( 0.000 0.133 0.084) 0.157 22.314 ( 0.000 0.132 -0.142) 0.194 27.851 ( 0.000 -0.572 1.072) 1.215 27.916 ( 0.000 1.989 0.296) 2.011 27.952 ( 0.000 0.207 -0.841) 0.866 27.962 ( 0.000 1.015 -1.300) 1.649 32.307 ( 0.000 -0.084 -0.006) 0.084 32.309 ( -0.000 0.013 -0.047) 0.049 35.722 ( -0.000 -3.295 8.217) 8.853 35.823 ( 0.000 -0.808 10.706) 10.736 36.445 ( 0.000 -10.137 -9.000) 13.556 36.896 ( 0.000 7.227 -13.303) 15.139 42.158 ( -0.000 -2.990 6.977) 7.591 42.226 ( 0.000 -2.084 8.597) 8.846 42.922 ( 0.000 -10.722 -11.456) 15.691 43.403 ( 0.000 5.249 -18.909) 19.625 44.843 ( 0.000 4.984 2.198) 5.448 45.271 ( 0.000 1.387 -7.700) 7.824 ======================= Grid point 179 (57/65) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( -7.177 -3.159 12.455) 14.718 2.119 ( -8.773 -10.876 -0.103) 13.974 2.272 ( 0.533 -12.780 -2.621) 13.057 2.321 ( -6.974 -3.680 -1.789) 8.086 2.367 ( 12.433 0.644 1.234) 12.511 2.521 ( -1.319 2.649 -2.463) 3.850 2.826 ( 6.946 -2.043 2.115) 7.543 2.916 ( 4.916 6.564 -2.898) 8.698 2.962 ( 0.015 5.610 -0.100) 5.611 3.175 ( -10.219 0.020 -3.050) 10.664 3.330 ( -0.766 5.100 2.538) 5.747 3.345 ( 3.242 1.189 -0.240) 3.461 3.447 ( -7.138 -3.520 2.794) 8.434 3.550 ( -4.018 -3.161 -0.628) 5.151 3.702 ( -0.420 -6.236 -0.358) 6.261 3.763 ( 3.596 -4.328 -5.062) 7.569 3.892 ( 0.520 2.161 0.996) 2.436 3.984 ( -0.289 1.017 -3.681) 3.830 4.127 ( 2.264 -11.683 5.071) 12.936 4.324 ( -9.215 -0.380 -0.815) 9.259 4.503 ( 3.589 -3.964 5.007) 7.326 4.643 ( -2.977 -3.908 2.299) 5.424 4.730 ( -2.166 2.754 1.435) 3.786 4.827 ( 0.280 1.840 -2.575) 3.177 4.863 ( 1.970 3.937 4.210) 6.092 4.927 ( 2.949 2.714 -1.534) 4.292 4.998 ( -0.743 0.462 -3.661) 3.764 5.102 ( 0.610 7.162 -3.114) 7.834 5.294 ( 3.038 -6.176 2.253) 7.242 5.393 ( -1.979 -2.634 3.184) 4.581 5.711 ( 3.751 0.439 -0.526) 3.813 5.733 ( -4.516 5.831 2.574) 7.812 5.837 ( -0.007 -0.399 -2.371) 2.404 5.869 ( 2.439 -2.440 -3.682) 5.045 6.233 ( 9.744 -2.390 3.796) 10.728 6.425 ( -3.908 13.931 0.288) 14.472 10.839 ( 2.408 -2.440 1.769) 3.857 10.943 ( -2.817 0.945 -1.798) 3.473 11.027 ( 1.536 2.746 1.520) 3.495 11.101 ( 0.915 3.497 -2.597) 4.451 13.621 ( 0.091 -2.609 0.883) 2.756 13.660 ( -1.368 -0.932 -0.680) 1.789 13.699 ( 0.992 -1.050 0.458) 1.516 13.734 ( -1.311 0.974 -0.563) 1.727 17.514 ( -0.067 -1.110 1.375) 1.769 17.566 ( -0.797 -1.001 -1.299) 1.823 17.799 ( 0.162 0.233 0.006) 0.284 17.809 ( -0.267 0.076 -0.458) 0.535 20.304 ( -0.046 0.076 4.572) 4.573 20.306 ( 0.026 0.079 4.443) 4.444 20.456 ( 0.125 -0.105 -3.965) 3.969 20.461 ( 0.071 0.085 -4.203) 4.205 21.210 ( 0.913 0.205 11.487) 11.525 21.557 ( -0.288 0.789 -7.495) 7.542 22.311 ( 0.161 0.102 0.052) 0.197 22.314 ( -0.005 0.211 -0.068) 0.222 27.875 ( 0.403 -0.062 1.604) 1.655 27.933 ( -0.070 1.627 0.479) 1.698 27.936 ( -0.224 0.485 -1.365) 1.466 27.950 ( 1.031 0.867 -1.073) 1.722 32.307 ( 0.029 -0.033 0.028) 0.052 32.308 ( 0.000 0.030 -0.044) 0.053 35.844 ( -2.529 -4.267 10.022) 11.182 36.040 ( 2.058 -2.490 14.634) 14.986 36.210 ( -2.085 -7.265 -10.930) 13.288 36.656 ( -1.549 3.578 -17.524) 17.953 42.246 ( -2.344 -6.439 8.049) 10.571 42.380 ( 0.187 -7.261 9.573) 12.017 42.666 ( -1.899 -3.699 -8.742) 9.680 43.077 ( -2.545 3.611 -20.707) 21.173 44.930 ( 1.936 3.107 4.255) 5.613 45.150 ( 0.149 2.576 -7.489) 7.921 ======================= Grid point 180 (58/65) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( 2.471 -11.962 -7.081) 14.119 1.961 ( -11.595 -3.841 7.081) 14.119 2.181 ( 5.811 -13.659 -3.048) 15.153 2.181 ( -14.734 -1.797 3.048) 15.153 2.502 ( 8.132 2.400 -1.976) 8.706 2.502 ( -1.988 8.242 1.976) 8.706 2.965 ( 8.121 3.745 -2.176) 9.204 2.965 ( -0.817 8.905 2.176) 9.204 3.022 ( -7.379 3.610 -4.386) 9.313 3.022 ( 6.816 -4.585 4.386) 9.313 3.319 ( 1.404 -6.646 -2.955) 7.408 3.319 ( -6.458 -2.107 2.955) 7.408 3.458 ( -0.788 -3.844 -3.254) 5.097 3.458 ( -2.935 -2.604 3.254) 5.098 3.676 ( -0.816 -5.443 -3.516) 6.531 3.676 ( -4.306 -3.428 3.516) 6.531 3.939 ( 0.449 0.711 -2.474) 2.613 3.939 ( 0.391 0.744 2.474) 2.613 4.188 ( -10.934 1.507 -3.378) 11.542 4.188 ( 6.772 -8.715 3.378) 11.542 4.563 ( -4.983 -3.590 -3.079) 6.870 4.563 ( -0.618 -6.110 3.079) 6.870 4.773 ( -0.525 1.112 -4.342) 4.512 4.773 ( 1.225 0.101 4.342) 4.512 4.922 ( 3.500 -0.850 -1.748) 4.003 4.922 ( -2.486 2.606 1.748) 4.003 5.073 ( -0.681 7.735 -4.813) 9.136 5.073 ( 7.039 3.278 4.813) 9.136 5.363 ( -2.839 1.748 -2.872) 4.400 5.363 ( 2.933 -1.584 2.872) 4.400 5.733 ( 2.480 -2.144 -1.137) 3.470 5.733 ( -3.097 1.076 1.137) 3.470 5.829 ( 2.894 -1.517 -2.190) 3.934 5.829 ( -2.761 1.748 2.190) 3.934 6.429 ( -7.800 14.353 -2.642) 16.548 6.429 ( 16.330 0.421 2.642) 16.548 10.888 ( -3.417 2.038 -1.881) 4.401 10.888 ( 3.474 -1.940 1.881) 4.401 11.088 ( 2.325 1.610 -2.221) 3.596 11.088 ( 0.232 2.819 2.221) 3.596 13.626 ( -1.531 -0.726 -0.989) 1.962 13.626 ( 0.137 -1.689 0.989) 1.962 13.711 ( -1.895 0.302 -0.551) 1.997 13.711 ( 1.209 -1.490 0.551) 1.997 17.529 ( -1.225 -0.605 -1.269) 1.865 17.529 ( 0.089 -1.363 1.269) 1.865 17.802 ( -0.163 0.131 -0.078) 0.223 17.802 ( 0.195 -0.076 0.078) 0.223 20.380 ( -0.056 -0.111 -1.354) 1.360 20.380 ( -0.068 -0.104 1.354) 1.360 20.388 ( 0.083 0.217 -1.403) 1.422 20.388 ( 0.146 0.181 1.403) 1.422 21.410 ( -0.795 1.631 -9.893) 10.058 21.410 ( 1.810 0.127 9.893) 10.058 22.314 ( -0.039 0.249 -0.025) 0.253 22.314 ( 0.235 0.091 0.025) 0.253 27.909 ( -0.108 0.486 -1.766) 1.835 27.909 ( 0.475 0.150 1.766) 1.835 27.951 ( 1.237 0.710 -0.742) 1.608 27.951 ( -0.004 1.426 0.742) 1.608 32.308 ( -0.018 0.031 -0.046) 0.058 32.308 ( 0.036 -0.000 0.046) 0.058 35.969 ( -2.442 -4.411 -10.574) 11.715 35.969 ( -2.599 -4.321 10.574) 11.715 36.326 ( -4.902 0.566 -17.959) 18.625 36.326 ( 2.941 -3.963 17.959) 18.625 42.297 ( -4.295 -9.695 -5.833) 12.102 42.297 ( -6.249 -8.567 5.833) 12.102 42.746 ( -4.498 3.729 -13.274) 14.503 42.746 ( 5.478 -2.031 13.274) 14.503 45.055 ( 0.166 3.375 -5.812) 6.723 45.055 ( 2.840 1.831 5.812) 6.723 ======================= Grid point 188 (59/65) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 0.000 -12.826 -7.944) 15.087 2.113 ( -0.000 -14.752 -5.491) 15.740 2.200 ( -0.000 0.647 9.070) 9.093 2.258 ( -0.000 -4.520 -0.058) 4.520 2.437 ( -0.000 -0.642 3.448) 3.507 2.542 ( 0.000 6.134 -0.659) 6.169 2.808 ( -0.000 -0.521 5.680) 5.704 2.911 ( 0.000 7.748 -0.384) 7.758 2.986 ( 0.000 4.824 -1.364) 5.013 3.215 ( -0.000 -7.801 1.082) 7.875 3.255 ( 0.000 7.837 -5.786) 9.741 3.312 ( 0.000 -8.510 -5.877) 10.342 3.482 ( 0.000 -5.610 -2.991) 6.357 3.494 ( 0.000 -0.222 -1.363) 1.381 3.689 ( -0.000 -3.383 3.161) 4.630 3.755 ( -0.000 -2.968 4.343) 5.261 3.922 ( -0.000 2.608 1.901) 3.227 3.940 ( 0.000 0.815 -2.621) 2.745 4.108 ( -0.000 -13.066 3.201) 13.453 4.320 ( 0.000 0.420 -4.709) 4.727 4.560 ( -0.000 -5.649 5.239) 7.704 4.635 ( -0.000 -5.814 -0.897) 5.883 4.750 ( 0.000 -1.035 -1.564) 1.875 4.770 ( 0.000 3.328 -5.700) 6.600 4.916 ( 0.000 3.155 0.652) 3.222 4.944 ( -0.000 2.097 5.363) 5.759 4.971 ( 0.000 1.562 0.229) 1.578 5.081 ( 0.000 8.848 -4.231) 9.808 5.330 ( -0.000 -2.380 4.937) 5.481 5.418 ( -0.000 -0.800 -0.165) 0.817 5.649 ( 0.000 0.687 -3.680) 3.743 5.781 ( -0.000 -3.663 -0.951) 3.785 5.809 ( 0.000 0.908 0.240) 0.940 5.900 ( -0.000 5.230 4.586) 6.956 6.210 ( -0.000 -3.198 2.175) 3.868 6.524 ( 0.000 17.068 -1.788) 17.161 10.851 ( -0.000 -1.881 2.365) 3.022 10.952 ( 0.000 2.950 -0.819) 3.062 11.012 ( 0.000 -0.144 -1.765) 1.771 11.107 ( 0.000 4.360 0.543) 4.394 13.624 ( -0.000 -1.825 1.043) 2.102 13.652 ( 0.000 -1.129 -0.651) 1.303 13.689 ( -0.000 -1.552 0.119) 1.556 13.731 ( 0.000 0.270 -0.827) 0.870 17.529 ( -0.000 -1.741 1.293) 2.168 17.542 ( 0.000 -0.606 -1.422) 1.546 17.799 ( -0.000 -0.213 0.026) 0.215 17.805 ( 0.000 0.345 -0.224) 0.411 20.379 ( 0.000 -0.202 -1.619) 1.631 20.382 ( 0.000 -0.013 -1.929) 1.929 20.387 ( -0.000 0.189 1.920) 1.929 20.387 ( -0.000 0.218 1.744) 1.758 21.393 ( -0.000 -0.122 10.229) 10.230 21.418 ( 0.000 2.155 -9.806) 10.040 22.311 ( -0.000 0.074 0.056) 0.093 22.315 ( 0.000 0.325 -0.010) 0.325 27.901 ( -0.000 0.219 1.148) 1.168 27.922 ( 0.000 1.119 -0.999) 1.500 27.928 ( 0.000 0.361 -0.630) 0.726 27.953 ( 0.000 1.535 0.595) 1.646 32.307 ( -0.000 0.002 0.053) 0.053 32.308 ( 0.000 0.041 -0.026) 0.048 35.993 ( 0.000 -5.061 -10.658) 11.799 36.009 ( -0.000 -6.152 10.399) 12.082 36.280 ( -0.000 -4.155 16.471) 16.987 36.376 ( 0.000 1.390 -16.975) 17.032 42.285 ( -0.000 -12.172 0.247) 12.174 42.524 ( 0.000 -0.593 -2.639) 2.705 42.544 ( -0.000 -10.547 9.955) 14.503 42.826 ( 0.000 4.180 -10.040) 10.876 45.026 ( -0.000 2.067 6.241) 6.574 45.053 ( 0.000 4.321 -5.935) 7.342 ======================= Grid point 241 (60/65) ======================= q-point: ( 0.38 -0.62 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( -0.000 -0.000 0.897) 0.897 1.909 ( 0.000 0.000 0.897) 0.897 2.301 ( -0.000 0.000 0.014) 0.014 2.670 ( -0.000 0.000 4.203) 4.203 2.787 ( -0.000 0.000 4.835) 4.835 2.787 ( -0.000 0.000 4.835) 4.835 2.815 ( 0.000 -0.000 -1.316) 1.316 2.820 ( 0.000 -0.000 -4.875) 4.875 2.847 ( 0.000 -0.000 -6.461) 6.461 2.847 ( 0.000 -0.000 -6.461) 6.461 3.358 ( -0.000 -0.000 0.272) 0.272 3.358 ( 0.000 0.000 0.272) 0.272 3.417 ( -0.000 0.000 4.961) 4.961 3.417 ( -0.000 0.000 4.961) 4.961 3.668 ( 0.000 -0.000 -1.231) 1.231 4.008 ( -0.000 -0.000 0.720) 0.720 4.008 ( -0.000 0.000 0.720) 0.720 4.192 ( 0.000 -0.000 -11.504) 11.504 4.224 ( -0.000 0.000 5.376) 5.376 4.224 ( 0.000 0.000 5.376) 5.376 4.465 ( -0.000 -0.000 -1.285) 1.285 4.465 ( 0.000 0.000 -1.285) 1.285 4.587 ( -0.000 0.000 3.952) 3.952 4.618 ( -0.000 0.000 3.256) 3.256 4.777 ( -0.000 0.000 0.561) 0.561 4.777 ( -0.000 0.000 0.561) 0.561 4.991 ( -0.000 0.000 6.894) 6.894 4.991 ( -0.000 0.000 6.894) 6.894 5.455 ( 0.000 -0.000 -4.965) 4.965 5.455 ( 0.000 -0.000 -4.965) 4.965 5.578 ( -0.000 0.000 5.505) 5.505 5.850 ( -0.000 0.000 0.400) 0.400 5.850 ( -0.000 0.000 0.400) 0.400 5.890 ( 0.000 -0.000 -5.791) 5.791 6.147 ( -0.000 0.000 3.728) 3.728 6.442 ( 0.000 -0.000 -9.495) 9.495 10.861 ( -0.000 -0.000 0.817) 0.817 10.861 ( -0.000 0.000 0.817) 0.817 11.075 ( -0.000 -0.000 -1.884) 1.884 11.075 ( 0.000 0.000 -1.884) 1.884 13.681 ( -0.000 -0.000 0.435) 0.435 13.681 ( 0.000 0.000 0.435) 0.435 13.699 ( -0.000 -0.000 0.215) 0.215 13.699 ( 0.000 0.000 0.215) 0.215 17.479 ( -0.000 0.000 1.263) 1.263 17.634 ( 0.000 -0.000 -0.770) 0.770 17.780 ( -0.000 0.000 0.297) 0.297 17.843 ( 0.000 -0.000 -0.918) 0.918 20.186 ( -0.000 0.000 1.978) 1.978 20.186 ( -0.000 0.000 1.978) 1.978 20.556 ( 0.000 -0.000 -1.484) 1.484 20.556 ( 0.000 -0.000 -1.484) 1.484 20.870 ( -0.000 0.000 6.082) 6.082 21.722 ( 0.000 -0.000 -2.346) 2.346 22.304 ( -0.000 0.000 0.100) 0.100 22.316 ( 0.000 -0.000 -0.208) 0.208 27.868 ( -0.000 -0.000 0.166) 0.166 27.868 ( 0.000 0.000 0.166) 0.166 27.965 ( 0.000 -0.000 -0.777) 0.777 27.965 ( 0.000 -0.000 -0.777) 0.777 32.308 ( 0.000 -0.000 -0.046) 0.046 32.310 ( 0.000 -0.000 -0.054) 0.054 35.655 ( -0.000 0.000 6.392) 6.392 35.655 ( -0.000 0.000 6.392) 6.392 36.833 ( -0.000 -0.000 -5.637) 5.637 36.833 ( 0.000 -0.000 -5.637) 5.637 42.090 ( -0.000 0.000 5.892) 5.892 42.090 ( -0.000 0.000 5.892) 5.892 43.431 ( 0.000 -0.000 -9.814) 9.814 43.431 ( 0.000 -0.000 -9.814) 9.814 44.728 ( -0.000 0.000 1.549) 1.549 45.379 ( 0.000 -0.000 -5.838) 5.838 ======================= Grid point 244 (61/65) ======================= q-point: (-0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( -11.730 -6.772 8.479) 15.980 2.100 ( 8.509 4.913 3.960) 10.593 2.297 ( -6.198 -3.578 4.012) 8.204 2.593 ( -5.186 -2.994 -8.565) 10.451 2.604 ( -4.755 -2.746 -6.866) 8.792 2.653 ( -5.067 -2.925 -3.416) 6.775 2.781 ( 0.812 0.469 -1.676) 1.921 2.803 ( 5.535 3.195 -1.950) 6.682 2.939 ( 4.656 2.688 2.158) 5.793 3.022 ( 5.474 3.160 6.904) 9.360 3.259 ( -5.681 -3.280 -4.824) 8.143 3.367 ( 1.352 0.781 -0.395) 1.611 3.462 ( -6.341 -3.661 6.541) 9.818 3.543 ( -1.332 -0.769 5.455) 5.668 3.718 ( 6.642 3.835 1.981) 7.921 3.914 ( -3.518 -2.031 -8.386) 9.318 3.948 ( -2.258 -1.304 -3.350) 4.246 4.030 ( 3.344 1.931 -8.883) 9.686 4.222 ( -8.470 -4.890 7.572) 12.368 4.393 ( -9.710 -5.606 2.938) 11.591 4.424 ( 5.988 3.457 6.661) 9.601 4.576 ( 2.668 1.540 5.511) 6.313 4.670 ( 2.898 1.673 4.508) 5.614 4.697 ( -1.029 -0.594 1.632) 2.019 4.799 ( 2.074 1.198 0.076) 2.397 4.819 ( 5.651 3.263 2.534) 7.000 5.034 ( -0.560 -0.323 -1.846) 1.956 5.079 ( 3.331 1.923 -1.332) 4.070 5.396 ( -4.248 -2.452 3.102) 5.803 5.433 ( -1.615 -0.933 2.305) 2.965 5.619 ( -1.312 -0.757 -0.030) 1.515 5.749 ( -1.377 -0.795 -4.062) 4.362 5.860 ( 3.386 1.955 -2.228) 4.500 5.901 ( 5.087 2.937 -2.008) 6.207 6.201 ( 1.431 0.826 2.519) 3.012 6.305 ( -1.053 -0.608 -4.933) 5.081 10.866 ( 0.216 0.125 1.165) 1.191 10.908 ( 1.876 1.083 1.692) 2.749 11.004 ( -2.428 -1.402 -2.533) 3.778 11.077 ( 3.102 1.791 -2.194) 4.200 13.670 ( -1.484 -0.857 0.339) 1.746 13.688 ( -1.018 -0.588 -0.196) 1.191 13.696 ( 0.379 0.219 0.557) 0.708 13.711 ( 0.250 0.144 0.060) 0.295 17.502 ( -0.211 -0.122 1.509) 1.529 17.610 ( -0.865 -0.500 -1.274) 1.619 17.788 ( 0.368 0.213 0.305) 0.524 17.824 ( -0.318 -0.184 -0.944) 1.013 20.233 ( -0.075 -0.043 3.614) 3.615 20.235 ( 0.105 0.060 3.559) 3.561 20.517 ( -0.016 -0.009 -2.921) 2.921 20.520 ( 0.157 0.090 -3.011) 3.016 21.014 ( 0.321 0.185 10.236) 10.243 21.660 ( -0.104 -0.060 -4.978) 4.979 22.307 ( 0.135 0.078 0.100) 0.185 22.313 ( 0.040 0.023 -0.171) 0.177 27.863 ( -0.571 -0.330 0.875) 1.095 27.891 ( 1.203 0.695 0.404) 1.447 27.950 ( 0.240 0.139 -1.194) 1.226 27.953 ( 0.576 0.333 -0.959) 1.167 32.307 ( -0.013 -0.008 -0.035) 0.038 32.309 ( 0.006 0.004 -0.060) 0.061 35.755 ( -3.477 -2.007 9.053) 9.903 35.826 ( 2.003 1.156 10.801) 11.046 36.575 ( -8.894 -5.135 -9.790) 14.188 36.793 ( 6.736 3.889 -12.180) 14.452 42.179 ( -3.209 -1.853 8.278) 9.069 42.246 ( 2.465 1.423 9.183) 9.614 43.049 ( -13.167 -7.602 -12.876) 19.923 43.332 ( 8.116 4.686 -18.796) 21.002 44.793 ( 2.875 1.660 3.490) 4.817 45.259 ( 0.368 0.212 -8.115) 8.126 ======================= Grid point 245 (62/65) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -10.556 -6.095 12.512) 17.468 2.179 ( -9.686 -5.592 5.215) 12.341 2.301 ( -3.255 -1.879 2.745) 4.655 2.379 ( -2.119 -1.223 -10.366) 10.651 2.491 ( 3.451 1.992 -3.846) 5.538 2.528 ( -4.204 -2.427 -3.458) 5.960 2.806 ( 4.940 2.852 -0.294) 5.712 2.847 ( 6.021 3.476 -1.934) 7.216 3.024 ( -0.424 -0.245 -0.248) 0.549 3.113 ( 0.057 0.033 -1.052) 1.054 3.182 ( 2.447 1.413 5.754) 6.410 3.362 ( -4.870 -2.811 1.087) 5.727 3.479 ( -4.481 -2.587 4.070) 6.583 3.529 ( -6.460 -3.730 0.526) 7.478 3.775 ( 0.255 0.147 -5.249) 5.257 3.844 ( 2.779 1.605 -0.395) 3.233 3.863 ( -0.153 -0.088 -0.084) 0.196 3.948 ( 2.520 1.455 -5.101) 5.873 4.250 ( -5.716 -3.300 6.094) 8.983 4.289 ( -10.551 -6.091 0.534) 12.194 4.605 ( 3.303 1.907 6.903) 7.886 4.651 ( -3.313 -1.913 4.236) 5.708 4.674 ( -3.552 -2.051 0.771) 4.174 4.772 ( 1.262 0.729 -2.146) 2.594 4.846 ( 5.487 3.168 2.582) 6.841 4.934 ( 4.574 2.641 0.835) 5.347 4.976 ( 2.745 1.585 -2.587) 4.091 5.033 ( 1.784 1.030 -6.532) 6.849 5.404 ( -4.581 -2.645 2.288) 5.763 5.423 ( -4.354 -2.514 1.980) 5.403 5.598 ( 0.098 0.057 0.530) 0.542 5.762 ( 3.370 1.946 1.213) 4.076 5.836 ( 1.809 1.045 -4.033) 4.542 5.913 ( 3.362 1.941 -2.977) 4.892 6.252 ( -0.765 -0.442 -0.917) 1.274 6.312 ( 9.433 5.446 2.944) 11.283 10.897 ( 0.960 0.554 0.679) 1.300 10.930 ( -1.400 -0.808 -2.317) 2.825 10.965 ( 1.283 0.741 2.386) 2.808 11.083 ( 3.565 2.058 -2.043) 4.595 13.657 ( -1.381 -0.797 0.259) 1.615 13.663 ( -1.583 -0.914 -0.541) 1.906 13.704 ( -0.748 -0.432 0.043) 0.865 13.714 ( 0.323 0.186 0.614) 0.719 17.523 ( -0.487 -0.281 1.554) 1.653 17.572 ( -1.401 -0.809 -1.430) 2.159 17.797 ( 0.360 0.208 0.218) 0.470 17.807 ( -0.336 -0.194 -0.532) 0.659 20.303 ( 0.003 0.002 4.562) 4.562 20.305 ( 0.026 0.015 4.413) 4.413 20.458 ( 0.093 0.054 -4.029) 4.031 20.460 ( 0.144 0.083 -4.152) 4.155 21.213 ( 1.162 0.671 11.524) 11.602 21.549 ( -0.112 -0.065 -7.821) 7.822 22.311 ( 0.237 0.137 0.052) 0.278 22.312 ( 0.072 0.041 -0.100) 0.130 27.882 ( 0.278 0.160 1.465) 1.500 27.911 ( 0.718 0.414 0.547) 0.993 27.931 ( 0.392 0.227 -1.588) 1.652 27.949 ( 1.163 0.672 -0.869) 1.600 32.307 ( 0.019 0.011 -0.000) 0.022 32.308 ( 0.012 0.007 -0.052) 0.054 35.869 ( -4.839 -2.794 10.643) 12.021 36.072 ( 1.878 1.085 14.915) 15.072 36.284 ( -7.289 -4.209 -11.467) 14.225 36.596 ( 1.567 0.904 -16.901) 16.998 42.281 ( -5.383 -3.108 9.709) 11.528 42.464 ( 1.819 1.050 12.790) 12.961 42.689 ( -9.172 -5.295 -11.200) 15.414 43.023 ( -0.381 -0.220 -21.753) 21.757 44.910 ( 3.872 2.235 4.894) 6.628 45.128 ( 1.174 0.678 -7.960) 8.075 ======================= Grid point 253 (63/65) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 0.000 -6.997 11.199) 13.205 2.188 ( -0.000 6.445 6.850) 9.405 2.391 ( 0.000 -9.118 -7.580) 11.857 2.411 ( 0.000 -3.201 3.315) 4.609 2.463 ( -0.000 -3.184 -8.375) 8.960 2.572 ( 0.000 -8.331 -3.866) 9.185 2.757 ( -0.000 5.909 -2.548) 6.435 2.776 ( 0.000 4.823 -1.880) 5.177 2.962 ( 0.000 -6.450 4.773) 8.024 3.168 ( 0.000 11.702 6.183) 13.236 3.216 ( -0.000 0.844 -5.450) 5.515 3.309 ( 0.000 2.547 -3.472) 4.307 3.560 ( -0.000 -8.191 3.761) 9.013 3.648 ( 0.000 -2.962 5.967) 6.662 3.759 ( -0.000 5.664 2.018) 6.012 3.773 ( 0.000 -4.351 -6.162) 7.544 3.850 ( 0.000 -0.962 -4.769) 4.865 3.928 ( 0.000 5.668 -5.104) 7.628 4.338 ( 0.000 -11.971 6.105) 13.438 4.460 ( 0.000 -8.970 0.686) 8.996 4.532 ( 0.000 1.637 8.200) 8.362 4.654 ( 0.000 3.800 4.818) 6.136 4.722 ( 0.000 -2.408 3.574) 4.310 4.762 ( 0.000 4.435 -1.951) 4.845 4.804 ( -0.000 2.760 2.652) 3.827 4.837 ( 0.000 4.223 1.695) 4.551 4.972 ( 0.000 3.584 -5.979) 6.971 4.988 ( 0.000 2.074 -6.387) 6.715 5.455 ( 0.000 -11.039 4.181) 11.805 5.513 ( 0.000 -7.416 4.188) 8.517 5.660 ( 0.000 5.670 3.386) 6.604 5.673 ( -0.000 1.079 -1.827) 2.122 5.788 ( 0.000 2.287 -4.750) 5.272 5.853 ( 0.000 4.827 -4.009) 6.274 6.220 ( -0.000 -0.528 1.320) 1.421 6.270 ( 0.000 4.938 -1.426) 5.140 10.876 ( 0.000 -3.176 1.977) 3.741 10.954 ( 0.000 4.369 2.076) 4.838 10.966 ( 0.000 -1.715 -2.410) 2.958 11.032 ( 0.000 3.396 -2.727) 4.356 13.669 ( 0.000 -2.751 0.432) 2.785 13.686 ( 0.000 -1.098 -0.244) 1.125 13.702 ( -0.000 0.091 0.371) 0.382 13.717 ( 0.000 1.620 -0.205) 1.633 17.528 ( 0.000 -0.487 1.670) 1.739 17.586 ( 0.000 -0.713 -1.590) 1.743 17.794 ( 0.000 0.242 0.339) 0.416 17.810 ( 0.000 -0.097 -0.707) 0.713 20.303 ( 0.000 -0.006 4.527) 4.527 20.305 ( -0.000 0.069 4.459) 4.459 20.457 ( -0.000 -0.062 -4.016) 4.016 20.458 ( 0.000 0.116 -4.123) 4.125 21.202 ( 0.000 0.204 11.528) 11.530 21.550 ( 0.000 0.169 -7.916) 7.918 22.308 ( 0.000 0.088 0.076) 0.116 22.311 ( 0.000 0.089 -0.108) 0.139 27.879 ( 0.000 -0.692 1.271) 1.447 27.904 ( 0.000 1.595 0.745) 1.760 27.930 ( 0.000 0.406 -1.425) 1.482 27.933 ( -0.000 0.385 -1.041) 1.110 32.307 ( 0.000 -0.018 -0.009) 0.020 32.308 ( -0.000 0.017 -0.049) 0.052 35.940 ( 0.000 -4.862 11.899) 12.854 36.031 ( 0.000 2.066 13.903) 14.056 36.373 ( 0.000 -9.598 -12.652) 15.880 36.564 ( 0.000 7.300 -15.317) 16.967 42.352 ( -0.000 -4.309 11.146) 11.950 42.422 ( 0.000 0.662 13.026) 13.043 42.813 ( 0.000 -9.821 -15.022) 17.947 43.002 ( 0.000 6.234 -19.251) 20.235 44.869 ( 0.000 2.294 5.515) 5.973 45.116 ( 0.000 1.161 -8.443) 8.522 ======================= Grid point 255 (64/65) ======================= q-point: (-0.38 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( -0.565 -9.651 -10.660) 14.391 2.139 ( -8.076 -5.315 10.660) 14.391 2.338 ( 1.800 -2.539 -4.309) 5.316 2.338 ( -3.099 0.290 4.309) 5.316 2.447 ( -0.851 -4.940 -5.660) 7.561 2.447 ( -3.853 -3.207 5.660) 7.561 2.799 ( 4.323 6.312 -1.422) 7.782 2.799 ( 3.305 6.900 1.422) 7.782 3.054 ( -9.827 2.914 -5.948) 11.851 3.054 ( 7.437 -7.054 5.948) 11.851 3.316 ( 7.757 2.577 -3.850) 9.035 3.316 ( -1.647 8.006 3.850) 9.035 3.558 ( -5.551 -6.103 -3.709) 9.045 3.558 ( -2.510 -7.858 3.709) 9.045 3.754 ( 2.061 -3.732 -2.778) 5.088 3.754 ( -4.262 -0.081 2.778) 5.088 3.891 ( 1.048 4.984 -3.082) 5.952 3.891 ( 3.792 3.399 3.082) 5.952 4.334 ( -8.966 -7.059 -3.352) 11.893 4.334 ( -1.630 -11.294 3.352) 11.893 4.670 ( -5.087 -1.797 -5.765) 7.896 4.670 ( 0.987 -5.304 5.765) 7.896 4.738 ( 1.635 1.843 -3.083) 3.947 4.738 ( 0.778 2.338 3.083) 3.947 4.882 ( 4.555 1.299 -2.625) 5.416 4.882 ( -1.153 4.595 2.625) 5.416 4.948 ( 1.979 5.741 -1.871) 6.354 4.948 ( 3.982 4.584 1.871) 6.354 5.439 ( -7.344 -5.214 -2.041) 9.235 5.439 ( -0.844 -8.967 2.041) 9.235 5.702 ( 7.204 -1.795 -2.883) 7.965 5.702 ( -5.156 5.342 2.883) 7.965 5.820 ( 2.911 2.514 -3.225) 5.019 5.820 ( 0.722 3.778 3.225) 5.019 6.278 ( -2.295 7.688 -1.497) 8.161 6.278 ( 7.805 1.856 1.497) 8.161 10.903 ( -3.015 -0.151 -2.190) 3.729 10.903 ( 1.376 -2.687 2.190) 3.729 11.022 ( 3.326 2.522 -2.458) 4.844 11.022 ( 0.521 4.142 2.458) 4.844 13.662 ( -1.855 -1.321 -0.574) 2.348 13.662 ( -0.216 -2.267 0.574) 2.348 13.715 ( -0.841 0.877 -0.400) 1.279 13.715 ( 1.180 -0.289 0.400) 1.279 17.551 ( -0.640 -0.728 -1.600) 1.871 17.551 ( -0.311 -0.918 1.600) 1.871 17.801 ( -0.050 0.113 -0.350) 0.371 17.801 ( 0.122 0.013 0.350) 0.371 20.382 ( -0.029 -0.054 -0.558) 0.561 20.382 ( -0.032 -0.052 0.558) 0.561 20.384 ( 0.070 0.145 -0.672) 0.691 20.384 ( 0.091 0.133 0.672) 0.691 21.395 ( -0.091 0.589 -10.347) 10.364 21.395 ( 0.556 0.215 10.347) 10.364 22.310 ( 0.027 0.154 -0.058) 0.167 22.310 ( 0.120 0.100 0.058) 0.167 27.904 ( -0.313 0.318 -1.592) 1.654 27.904 ( 0.432 -0.112 1.592) 1.654 27.926 ( 1.160 0.735 -0.821) 1.600 27.926 ( 0.056 1.372 0.821) 1.600 32.307 ( -0.007 0.020 -0.029) 0.036 32.307 ( 0.021 0.004 0.029) 0.036 36.093 ( -2.613 -6.845 -12.339) 14.351 36.093 ( -4.621 -5.686 12.339) 14.351 36.320 ( -0.695 3.461 -16.610) 16.981 36.320 ( 3.345 1.129 16.610) 16.981 42.493 ( -3.974 -8.066 -10.993) 14.202 42.493 ( -4.999 -7.474 10.993) 14.202 42.713 ( -1.156 3.647 -16.118) 16.566 42.713 ( 3.736 0.823 16.118) 16.566 44.997 ( 0.913 2.416 -6.934) 7.400 44.997 ( 1.635 1.999 6.934) 7.400 ======================= Grid point 333 (65/65) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 0.269 -0.155 -10.627) 10.631 2.277 ( -0.269 0.155 -10.627) 10.631 2.277 ( 0.269 -0.155 10.627) 10.631 2.277 ( -0.269 0.155 10.627) 10.631 2.542 ( 0.000 -0.000 -5.375) 5.375 2.542 ( 0.000 -0.000 5.375) 5.375 2.712 ( 0.000 -0.000 -1.391) 1.391 2.712 ( -0.000 0.000 1.391) 1.391 3.154 ( 0.422 -0.243 -6.204) 6.223 3.154 ( -0.422 0.243 -6.204) 6.223 3.154 ( 0.422 -0.243 6.204) 6.223 3.154 ( -0.422 0.243 6.204) 6.223 3.711 ( -0.000 0.000 -4.058) 4.058 3.711 ( 0.000 -0.000 4.058) 4.058 3.774 ( 0.074 -0.042 -5.784) 5.785 3.774 ( -0.074 0.042 -5.784) 5.785 3.774 ( 0.074 -0.042 5.784) 5.785 3.774 ( -0.074 0.042 5.784) 5.785 4.558 ( 0.571 -0.330 -4.090) 4.143 4.558 ( 0.571 -0.330 4.090) 4.143 4.558 ( -0.571 0.330 -4.090) 4.143 4.558 ( -0.571 0.330 4.090) 4.143 4.791 ( 0.000 -0.000 -1.569) 1.569 4.791 ( -0.000 0.000 1.569) 1.569 4.848 ( 0.095 -0.055 -6.239) 6.240 4.848 ( -0.095 0.055 -6.239) 6.240 4.848 ( 0.095 -0.055 6.239) 6.240 4.848 ( -0.095 0.055 6.239) 6.240 5.607 ( -0.000 0.000 -0.372) 0.372 5.607 ( 0.000 -0.000 0.372) 0.372 5.690 ( 0.200 -0.115 -7.386) 7.389 5.690 ( -0.200 0.115 -7.386) 7.389 5.690 ( 0.200 -0.115 7.386) 7.389 5.690 ( -0.200 0.115 7.386) 7.389 6.230 ( -0.000 0.000 -0.510) 0.510 6.230 ( 0.000 -0.000 0.511) 0.511 10.951 ( 0.165 -0.095 -2.497) 2.504 10.951 ( -0.165 0.095 -2.497) 2.504 10.951 ( 0.165 -0.095 2.497) 2.504 10.951 ( -0.165 0.095 2.497) 2.504 13.698 ( 0.073 -0.042 -0.182) 0.201 13.698 ( 0.073 -0.042 0.182) 0.201 13.698 ( -0.073 0.042 -0.182) 0.201 13.698 ( -0.073 0.042 0.182) 0.201 17.561 ( 0.000 -0.000 -1.767) 1.767 17.561 ( -0.000 0.000 1.767) 1.767 17.800 ( 0.000 -0.000 -0.538) 0.538 17.800 ( 0.000 -0.000 0.538) 0.538 20.383 ( 0.000 -0.000 -4.626) 4.626 20.383 ( -0.000 0.000 -4.626) 4.626 20.383 ( 0.000 -0.000 4.626) 4.626 20.383 ( -0.000 0.000 4.626) 4.626 21.391 ( 0.000 -0.000 -10.496) 10.496 21.391 ( -0.000 0.000 10.496) 10.496 22.309 ( 0.000 -0.000 -0.075) 0.075 22.309 ( 0.000 -0.000 0.075) 0.075 27.908 ( 0.031 -0.018 -1.211) 1.211 27.908 ( -0.031 0.018 -1.211) 1.211 27.908 ( 0.031 -0.018 1.211) 1.211 27.908 ( -0.031 0.018 1.211) 1.211 32.307 ( 0.000 -0.000 -0.018) 0.018 32.307 ( 0.000 -0.000 0.018) 0.018 36.230 ( 0.324 -0.187 -14.533) 14.538 36.230 ( -0.324 0.187 -14.533) 14.538 36.230 ( 0.324 -0.187 14.533) 14.538 36.230 ( -0.324 0.187 14.533) 14.538 42.636 ( 0.287 -0.166 -15.604) 15.608 42.636 ( -0.287 0.166 -15.604) 15.608 42.636 ( 0.287 -0.166 15.604) 15.608 42.636 ( -0.287 0.166 15.604) 15.608 44.970 ( 0.000 -0.000 -7.582) 7.582 44.970 ( 0.000 -0.000 7.582) 7.582 =================== 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 3/36864 10.0 772.646 772.646 415.260 0.000 -0.000 -0.000 3/36864 20.0 78.107 78.107 53.136 0.000 -0.000 -0.000 3/36864 30.0 25.538 25.538 16.872 0.000 -0.000 -0.000 3/36864 40.0 13.166 13.166 8.376 0.000 -0.000 -0.000 3/36864 50.0 8.492 8.492 5.284 0.000 -0.000 -0.000 3/36864 60.0 6.215 6.215 3.823 0.000 -0.000 -0.000 3/36864 70.0 4.909 4.909 3.002 0.000 -0.000 -0.000 3/36864 80.0 4.072 4.072 2.482 0.000 -0.000 -0.000 3/36864 90.0 3.490 3.490 2.123 0.000 -0.000 -0.000 3/36864 100.0 3.062 3.062 1.860 0.000 -0.000 -0.000 3/36864 110.0 2.732 2.732 1.659 0.000 -0.000 -0.000 3/36864 120.0 2.470 2.470 1.499 0.000 -0.000 -0.000 3/36864 130.0 2.256 2.256 1.369 0.000 -0.000 -0.000 3/36864 140.0 2.078 2.078 1.261 0.000 -0.000 -0.000 3/36864 150.0 1.927 1.927 1.170 0.000 -0.000 -0.000 3/36864 160.0 1.797 1.797 1.092 0.000 -0.000 -0.000 3/36864 170.0 1.684 1.684 1.025 0.000 -0.000 -0.000 3/36864 180.0 1.586 1.586 0.966 0.000 -0.000 -0.000 3/36864 190.0 1.498 1.498 0.915 0.000 -0.000 -0.000 3/36864 200.0 1.420 1.420 0.869 0.000 -0.000 -0.000 3/36864 210.0 1.350 1.350 0.828 0.000 -0.000 -0.000 3/36864 220.0 1.287 1.287 0.792 0.000 -0.000 -0.000 3/36864 230.0 1.230 1.230 0.759 0.000 -0.000 -0.000 3/36864 240.0 1.177 1.177 0.730 0.000 -0.000 -0.000 3/36864 250.0 1.130 1.130 0.703 0.000 -0.000 -0.000 3/36864 260.0 1.086 1.086 0.678 0.000 -0.000 -0.000 3/36864 270.0 1.045 1.045 0.656 0.000 -0.000 -0.000 3/36864 280.0 1.008 1.008 0.635 0.000 -0.000 -0.000 3/36864 290.0 0.973 0.973 0.617 0.000 -0.000 -0.000 3/36864 300.0 0.941 0.941 0.599 0.000 -0.000 -0.000 3/36864 310.0 0.910 0.910 0.583 0.000 -0.000 -0.000 3/36864 320.0 0.882 0.882 0.568 0.000 -0.000 -0.000 3/36864 330.0 0.856 0.856 0.555 0.000 -0.000 -0.000 3/36864 340.0 0.831 0.831 0.542 0.000 -0.000 -0.000 3/36864 350.0 0.808 0.808 0.530 0.000 -0.000 -0.000 3/36864 360.0 0.786 0.786 0.519 0.000 -0.000 -0.000 3/36864 370.0 0.765 0.765 0.509 0.000 -0.000 -0.000 3/36864 380.0 0.746 0.746 0.499 0.000 -0.000 -0.000 3/36864 390.0 0.727 0.727 0.490 0.000 -0.000 -0.000 3/36864 400.0 0.710 0.710 0.481 0.000 -0.000 -0.000 3/36864 410.0 0.693 0.693 0.473 0.000 -0.000 -0.000 3/36864 420.0 0.677 0.677 0.465 0.000 -0.000 -0.000 3/36864 430.0 0.662 0.662 0.458 0.000 -0.000 -0.000 3/36864 440.0 0.648 0.648 0.451 0.000 -0.000 -0.000 3/36864 450.0 0.634 0.634 0.445 0.000 -0.000 -0.000 3/36864 460.0 0.621 0.621 0.438 0.000 -0.000 -0.000 3/36864 470.0 0.608 0.608 0.432 0.000 -0.000 -0.000 3/36864 480.0 0.596 0.596 0.427 0.000 -0.000 -0.000 3/36864 490.0 0.585 0.585 0.421 0.000 -0.000 -0.000 3/36864 500.0 0.574 0.574 0.416 0.000 -0.000 -0.000 3/36864 510.0 0.563 0.563 0.411 0.000 -0.000 -0.000 3/36864 520.0 0.553 0.553 0.407 0.000 -0.000 -0.000 3/36864 530.0 0.543 0.543 0.402 0.000 -0.000 -0.000 3/36864 540.0 0.534 0.534 0.398 0.000 -0.000 -0.000 3/36864 550.0 0.525 0.525 0.394 0.000 -0.000 -0.000 3/36864 560.0 0.516 0.516 0.389 0.000 -0.000 -0.000 3/36864 570.0 0.508 0.508 0.386 0.000 -0.000 -0.000 3/36864 580.0 0.500 0.500 0.382 0.000 -0.000 -0.000 3/36864 590.0 0.492 0.492 0.378 0.000 -0.000 -0.000 3/36864 600.0 0.484 0.484 0.375 0.000 -0.000 -0.000 3/36864 610.0 0.477 0.477 0.371 0.000 -0.000 -0.000 3/36864 620.0 0.470 0.470 0.368 0.000 -0.000 -0.000 3/36864 630.0 0.463 0.463 0.365 0.000 -0.000 -0.000 3/36864 640.0 0.456 0.456 0.361 0.000 -0.000 -0.000 3/36864 650.0 0.450 0.450 0.358 0.000 -0.000 -0.000 3/36864 660.0 0.444 0.444 0.355 0.000 -0.000 -0.000 3/36864 670.0 0.438 0.438 0.353 0.000 -0.000 -0.000 3/36864 680.0 0.432 0.432 0.350 0.000 -0.000 -0.000 3/36864 690.0 0.426 0.426 0.347 0.000 -0.000 -0.000 3/36864 700.0 0.421 0.421 0.344 0.000 -0.000 -0.000 3/36864 710.0 0.415 0.415 0.342 0.000 -0.000 -0.000 3/36864 720.0 0.410 0.410 0.339 0.000 -0.000 -0.000 3/36864 730.0 0.405 0.405 0.337 0.000 -0.000 -0.000 3/36864 740.0 0.400 0.400 0.334 0.000 -0.000 -0.000 3/36864 750.0 0.395 0.395 0.332 0.000 -0.000 -0.000 3/36864 760.0 0.390 0.390 0.329 0.000 -0.000 -0.000 3/36864 770.0 0.386 0.386 0.327 0.000 -0.000 -0.000 3/36864 780.0 0.381 0.381 0.325 0.000 -0.000 -0.000 3/36864 790.0 0.377 0.377 0.323 0.000 -0.000 -0.000 3/36864 800.0 0.373 0.373 0.321 0.000 -0.000 -0.000 3/36864 810.0 0.368 0.368 0.318 0.000 -0.000 -0.000 3/36864 820.0 0.364 0.364 0.316 0.000 -0.000 -0.000 3/36864 830.0 0.360 0.360 0.314 0.000 -0.000 -0.000 3/36864 840.0 0.356 0.356 0.312 0.000 -0.000 -0.000 3/36864 850.0 0.353 0.353 0.310 0.000 -0.000 -0.000 3/36864 860.0 0.349 0.349 0.308 0.000 -0.000 -0.000 3/36864 870.0 0.345 0.345 0.306 0.000 -0.000 -0.000 3/36864 880.0 0.342 0.342 0.305 0.000 -0.000 -0.000 3/36864 890.0 0.338 0.338 0.303 0.000 -0.000 -0.000 3/36864 900.0 0.335 0.335 0.301 0.000 -0.000 -0.000 3/36864 910.0 0.332 0.332 0.299 0.000 -0.000 -0.000 3/36864 920.0 0.328 0.328 0.297 0.000 -0.000 -0.000 3/36864 930.0 0.325 0.325 0.296 0.000 -0.000 -0.000 3/36864 940.0 0.322 0.322 0.294 0.000 -0.000 -0.000 3/36864 950.0 0.319 0.319 0.292 0.000 -0.000 -0.000 3/36864 960.0 0.316 0.316 0.291 0.000 -0.000 -0.000 3/36864 970.0 0.313 0.313 0.289 0.000 -0.000 -0.000 3/36864 980.0 0.310 0.310 0.287 0.000 -0.000 -0.000 3/36864 990.0 0.307 0.307 0.286 0.000 -0.000 -0.000 3/36864 1000.0 0.305 0.305 0.284 0.000 -0.000 -0.000 3/36864 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:56:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|