----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:44:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.735229739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.914065490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.685555679999999 Atomic positions (fractional): *1 Si 0.79284177386771 0.23336501048036 0.00000000000000 28.085 2 Si 0.20715822613228 0.76663498951964 0.00000000000000 28.085 3 Si 0.70715822613229 0.73336501048036 0.00000000000000 28.085 4 Si 0.29284177386771 0.26663498951964 0.00000000000000 28.085 *5 Si 0.57786947424896 0.35892592439386 0.50000000000000 28.085 6 Si 0.42213052575104 0.64107407560614 0.50000000000000 28.085 7 Si 0.92213052575104 0.85892592439386 0.50000000000000 28.085 8 Si 0.07786947424896 0.14107407560614 0.50000000000000 28.085 *9 As 0.90100982818057 0.38068394436766 0.00000000000000 74.922 10 As 0.09899017181943 0.61931605563234 0.00000000000000 74.922 11 As 0.59899017181943 0.88068394436766 0.00000000000000 74.922 12 As 0.40100982818057 0.11931605563234 0.00000000000000 74.922 *13 As 0.77215522796412 0.45588252484364 0.50000000000000 74.922 14 As 0.22784477203588 0.54411747515636 0.50000000000000 74.922 15 As 0.72784477203588 0.95588252484364 0.50000000000000 74.922 16 As 0.27215522796412 0.04411747515636 0.50000000000000 74.922 *17 As 0.93440376053306 0.10230640789141 0.00000000000000 74.922 18 As 0.06559623946694 0.89769359210859 0.00000000000000 74.922 19 As 0.56559623946694 0.60230640789141 0.00000000000000 74.922 20 As 0.43440376053306 0.39769359210859 0.00000000000000 74.922 *21 As 0.64164037377506 0.20639875549980 0.50000000000000 74.922 22 As 0.35835962622494 0.79360124450020 0.50000000000000 74.922 23 As 0.85835962622494 0.70639875549980 0.50000000000000 74.922 24 As 0.14164037377506 0.29360124450021 0.50000000000000 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.735229739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.914065490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.685555679999999 Atomic positions (fractional): *1 Si 0.79284177386771 0.23336501048036 0.00000000000000 28.085 > 1 2 Si 0.20715822613228 0.76663498951964 0.00000000000000 28.085 > 2 3 Si 0.70715822613229 0.73336501048036 0.00000000000000 28.085 > 3 4 Si 0.29284177386771 0.26663498951964 0.00000000000000 28.085 > 4 *5 Si 0.57786947424896 0.35892592439386 0.50000000000000 28.085 > 5 6 Si 0.42213052575104 0.64107407560614 0.50000000000000 28.085 > 6 7 Si 0.92213052575104 0.85892592439386 0.50000000000000 28.085 > 7 8 Si 0.07786947424896 0.14107407560614 0.50000000000000 28.085 > 8 *9 As 0.90100982818057 0.38068394436766 0.00000000000000 74.922 > 9 10 As 0.09899017181943 0.61931605563234 0.00000000000000 74.922 > 10 11 As 0.59899017181943 0.88068394436766 0.00000000000000 74.922 > 11 12 As 0.40100982818057 0.11931605563234 0.00000000000000 74.922 > 12 *13 As 0.77215522796412 0.45588252484364 0.50000000000000 74.922 > 13 14 As 0.22784477203588 0.54411747515636 0.50000000000000 74.922 > 14 15 As 0.72784477203588 0.95588252484364 0.50000000000000 74.922 > 15 16 As 0.27215522796412 0.04411747515636 0.50000000000000 74.922 > 16 *17 As 0.93440376053306 0.10230640789141 0.00000000000000 74.922 > 17 18 As 0.06559623946694 0.89769359210859 0.00000000000000 74.922 > 18 19 As 0.56559623946694 0.60230640789141 0.00000000000000 74.922 > 19 20 As 0.43440376053306 0.39769359210859 0.00000000000000 74.922 > 20 *21 As 0.64164037377506 0.20639875549980 0.50000000000000 74.922 > 21 22 As 0.35835962622494 0.79360124450020 0.50000000000000 74.922 > 22 23 As 0.85835962622494 0.70639875549980 0.50000000000000 74.922 > 23 24 As 0.14164037377506 0.29360124450021 0.50000000000000 74.922 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.470459479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.914065490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.056667039999997 Atomic positions (fractional): *1 Si 0.39642088693386 0.23336501048036 0.00000000000000 28.085 > 1 2 Si 0.89642088693386 0.23336501048036 0.00000000000000 28.085 > 1 3 Si 0.39642088693386 0.23336501048036 0.33333333333333 28.085 > 1 4 Si 0.89642088693386 0.23336501048036 0.33333333333333 28.085 > 1 5 Si 0.39642088693386 0.23336501048036 0.66666666666667 28.085 > 1 6 Si 0.89642088693386 0.23336501048036 0.66666666666667 28.085 > 1 7 Si 0.10357911306614 0.76663498951964 0.00000000000000 28.085 > 2 8 Si 0.60357911306614 0.76663498951964 0.00000000000000 28.085 > 2 9 Si 0.10357911306614 0.76663498951964 0.33333333333333 28.085 > 2 10 Si 0.60357911306614 0.76663498951964 0.33333333333333 28.085 > 2 11 Si 0.10357911306614 0.76663498951964 0.66666666666667 28.085 > 2 12 Si 0.60357911306614 0.76663498951964 0.66666666666667 28.085 > 2 13 Si 0.35357911306614 0.73336501048036 0.00000000000000 28.085 > 3 14 Si 0.85357911306614 0.73336501048036 0.00000000000000 28.085 > 3 15 Si 0.35357911306614 0.73336501048036 0.33333333333333 28.085 > 3 16 Si 0.85357911306614 0.73336501048036 0.33333333333333 28.085 > 3 17 Si 0.35357911306614 0.73336501048036 0.66666666666667 28.085 > 3 18 Si 0.85357911306614 0.73336501048036 0.66666666666667 28.085 > 3 19 Si 0.14642088693386 0.26663498951964 0.00000000000000 28.085 > 4 20 Si 0.64642088693386 0.26663498951964 0.00000000000000 28.085 > 4 21 Si 0.14642088693386 0.26663498951964 0.33333333333333 28.085 > 4 22 Si 0.64642088693386 0.26663498951964 0.33333333333333 28.085 > 4 23 Si 0.14642088693386 0.26663498951964 0.66666666666667 28.085 > 4 24 Si 0.64642088693386 0.26663498951964 0.66666666666667 28.085 > 4 *25 Si 0.28893473712448 0.35892592439386 0.16666666666667 28.085 > 5 26 Si 0.78893473712448 0.35892592439386 0.16666666666667 28.085 > 5 27 Si 0.28893473712448 0.35892592439386 0.50000000000000 28.085 > 5 28 Si 0.78893473712448 0.35892592439386 0.50000000000000 28.085 > 5 29 Si 0.28893473712448 0.35892592439386 0.83333333333333 28.085 > 5 30 Si 0.78893473712448 0.35892592439386 0.83333333333333 28.085 > 5 31 Si 0.21106526287552 0.64107407560614 0.16666666666667 28.085 > 6 32 Si 0.71106526287552 0.64107407560614 0.16666666666667 28.085 > 6 33 Si 0.21106526287552 0.64107407560614 0.50000000000000 28.085 > 6 34 Si 0.71106526287552 0.64107407560614 0.50000000000000 28.085 > 6 35 Si 0.21106526287552 0.64107407560614 0.83333333333333 28.085 > 6 36 Si 0.71106526287552 0.64107407560614 0.83333333333333 28.085 > 6 37 Si 0.46106526287552 0.85892592439386 0.16666666666667 28.085 > 7 38 Si 0.96106526287552 0.85892592439386 0.16666666666667 28.085 > 7 39 Si 0.46106526287552 0.85892592439386 0.50000000000000 28.085 > 7 40 Si 0.96106526287552 0.85892592439386 0.50000000000000 28.085 > 7 41 Si 0.46106526287552 0.85892592439386 0.83333333333333 28.085 > 7 42 Si 0.96106526287552 0.85892592439386 0.83333333333333 28.085 > 7 43 Si 0.03893473712448 0.14107407560614 0.16666666666667 28.085 > 8 44 Si 0.53893473712448 0.14107407560614 0.16666666666667 28.085 > 8 45 Si 0.03893473712448 0.14107407560614 0.50000000000000 28.085 > 8 46 Si 0.53893473712448 0.14107407560614 0.50000000000000 28.085 > 8 47 Si 0.03893473712448 0.14107407560614 0.83333333333333 28.085 > 8 48 Si 0.53893473712448 0.14107407560614 0.83333333333333 28.085 > 8 *49 As 0.45050491409028 0.38068394436766 0.00000000000000 74.922 > 9 50 As 0.95050491409028 0.38068394436766 0.00000000000000 74.922 > 9 51 As 0.45050491409028 0.38068394436766 0.33333333333333 74.922 > 9 52 As 0.95050491409028 0.38068394436766 0.33333333333333 74.922 > 9 53 As 0.45050491409028 0.38068394436766 0.66666666666667 74.922 > 9 54 As 0.95050491409028 0.38068394436766 0.66666666666667 74.922 > 9 55 As 0.04949508590972 0.61931605563234 0.00000000000000 74.922 > 10 56 As 0.54949508590972 0.61931605563234 0.00000000000000 74.922 > 10 57 As 0.04949508590972 0.61931605563234 0.33333333333333 74.922 > 10 58 As 0.54949508590972 0.61931605563234 0.33333333333333 74.922 > 10 59 As 0.04949508590972 0.61931605563234 0.66666666666667 74.922 > 10 60 As 0.54949508590972 0.61931605563234 0.66666666666667 74.922 > 10 61 As 0.29949508590972 0.88068394436766 0.00000000000000 74.922 > 11 62 As 0.79949508590972 0.88068394436766 0.00000000000000 74.922 > 11 63 As 0.29949508590972 0.88068394436766 0.33333333333333 74.922 > 11 64 As 0.79949508590972 0.88068394436766 0.33333333333333 74.922 > 11 65 As 0.29949508590972 0.88068394436766 0.66666666666667 74.922 > 11 66 As 0.79949508590972 0.88068394436766 0.66666666666667 74.922 > 11 67 As 0.20050491409028 0.11931605563234 0.00000000000000 74.922 > 12 68 As 0.70050491409028 0.11931605563234 0.00000000000000 74.922 > 12 69 As 0.20050491409028 0.11931605563234 0.33333333333333 74.922 > 12 70 As 0.70050491409028 0.11931605563234 0.33333333333333 74.922 > 12 71 As 0.20050491409028 0.11931605563234 0.66666666666667 74.922 > 12 72 As 0.70050491409028 0.11931605563234 0.66666666666667 74.922 > 12 *73 As 0.38607761398206 0.45588252484364 0.16666666666667 74.922 > 13 74 As 0.88607761398206 0.45588252484364 0.16666666666667 74.922 > 13 75 As 0.38607761398206 0.45588252484364 0.50000000000000 74.922 > 13 76 As 0.88607761398206 0.45588252484364 0.50000000000000 74.922 > 13 77 As 0.38607761398206 0.45588252484364 0.83333333333333 74.922 > 13 78 As 0.88607761398206 0.45588252484364 0.83333333333333 74.922 > 13 79 As 0.11392238601794 0.54411747515636 0.16666666666667 74.922 > 14 80 As 0.61392238601794 0.54411747515636 0.16666666666667 74.922 > 14 81 As 0.11392238601794 0.54411747515636 0.50000000000000 74.922 > 14 82 As 0.61392238601794 0.54411747515636 0.50000000000000 74.922 > 14 83 As 0.11392238601794 0.54411747515636 0.83333333333333 74.922 > 14 84 As 0.61392238601794 0.54411747515636 0.83333333333333 74.922 > 14 85 As 0.36392238601794 0.95588252484364 0.16666666666667 74.922 > 15 86 As 0.86392238601794 0.95588252484364 0.16666666666667 74.922 > 15 87 As 0.36392238601794 0.95588252484364 0.50000000000000 74.922 > 15 88 As 0.86392238601794 0.95588252484364 0.50000000000000 74.922 > 15 89 As 0.36392238601794 0.95588252484364 0.83333333333333 74.922 > 15 90 As 0.86392238601794 0.95588252484364 0.83333333333333 74.922 > 15 91 As 0.13607761398206 0.04411747515636 0.16666666666667 74.922 > 16 92 As 0.63607761398206 0.04411747515636 0.16666666666667 74.922 > 16 93 As 0.13607761398206 0.04411747515636 0.50000000000000 74.922 > 16 94 As 0.63607761398206 0.04411747515636 0.50000000000000 74.922 > 16 95 As 0.13607761398206 0.04411747515636 0.83333333333333 74.922 > 16 96 As 0.63607761398206 0.04411747515636 0.83333333333333 74.922 > 16 *97 As 0.46720188026653 0.10230640789141 0.00000000000000 74.922 > 17 98 As 0.96720188026653 0.10230640789141 0.00000000000000 74.922 > 17 99 As 0.46720188026653 0.10230640789141 0.33333333333333 74.922 > 17 100 As 0.96720188026653 0.10230640789141 0.33333333333333 74.922 > 17 101 As 0.46720188026653 0.10230640789141 0.66666666666667 74.922 > 17 102 As 0.96720188026653 0.10230640789141 0.66666666666667 74.922 > 17 103 As 0.03279811973347 0.89769359210859 0.00000000000000 74.922 > 18 104 As 0.53279811973347 0.89769359210859 0.00000000000000 74.922 > 18 105 As 0.03279811973347 0.89769359210859 0.33333333333333 74.922 > 18 106 As 0.53279811973347 0.89769359210859 0.33333333333333 74.922 > 18 107 As 0.03279811973347 0.89769359210859 0.66666666666667 74.922 > 18 108 As 0.53279811973347 0.89769359210859 0.66666666666667 74.922 > 18 109 As 0.28279811973347 0.60230640789141 0.00000000000000 74.922 > 19 110 As 0.78279811973347 0.60230640789141 0.00000000000000 74.922 > 19 111 As 0.28279811973347 0.60230640789141 0.33333333333333 74.922 > 19 112 As 0.78279811973347 0.60230640789141 0.33333333333333 74.922 > 19 113 As 0.28279811973347 0.60230640789141 0.66666666666667 74.922 > 19 114 As 0.78279811973347 0.60230640789141 0.66666666666667 74.922 > 19 115 As 0.21720188026653 0.39769359210859 0.00000000000000 74.922 > 20 116 As 0.71720188026653 0.39769359210859 0.00000000000000 74.922 > 20 117 As 0.21720188026653 0.39769359210859 0.33333333333333 74.922 > 20 118 As 0.71720188026653 0.39769359210859 0.33333333333333 74.922 > 20 119 As 0.21720188026653 0.39769359210859 0.66666666666667 74.922 > 20 120 As 0.71720188026653 0.39769359210859 0.66666666666667 74.922 > 20 *121 As 0.32082018688753 0.20639875549980 0.16666666666667 74.922 > 21 122 As 0.82082018688753 0.20639875549980 0.16666666666667 74.922 > 21 123 As 0.32082018688753 0.20639875549980 0.50000000000000 74.922 > 21 124 As 0.82082018688753 0.20639875549980 0.50000000000000 74.922 > 21 125 As 0.32082018688753 0.20639875549980 0.83333333333333 74.922 > 21 126 As 0.82082018688753 0.20639875549980 0.83333333333333 74.922 > 21 127 As 0.17917981311247 0.79360124450020 0.16666666666667 74.922 > 22 128 As 0.67917981311247 0.79360124450020 0.16666666666667 74.922 > 22 129 As 0.17917981311247 0.79360124450020 0.50000000000000 74.922 > 22 130 As 0.67917981311247 0.79360124450020 0.50000000000000 74.922 > 22 131 As 0.17917981311247 0.79360124450020 0.83333333333333 74.922 > 22 132 As 0.67917981311247 0.79360124450020 0.83333333333333 74.922 > 22 133 As 0.42917981311247 0.70639875549980 0.16666666666667 74.922 > 23 134 As 0.92917981311247 0.70639875549980 0.16666666666667 74.922 > 23 135 As 0.42917981311247 0.70639875549980 0.50000000000000 74.922 > 23 136 As 0.92917981311247 0.70639875549980 0.50000000000000 74.922 > 23 137 As 0.42917981311247 0.70639875549980 0.83333333333333 74.922 > 23 138 As 0.92917981311247 0.70639875549980 0.83333333333333 74.922 > 23 139 As 0.07082018688753 0.29360124450021 0.16666666666667 74.922 > 24 140 As 0.57082018688753 0.29360124450021 0.16666666666667 74.922 > 24 141 As 0.07082018688753 0.29360124450021 0.50000000000000 74.922 > 24 142 As 0.57082018688753 0.29360124450021 0.50000000000000 74.922 > 24 143 As 0.07082018688753 0.29360124450021 0.83333333333333 74.922 > 24 144 As 0.57082018688753 0.29360124450021 0.83333333333333 74.922 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.9931683 0.0000000 0.0000000 0.0000000 17.4470262 0.0000000 0.0000000 0.0000000 17.4552157 -------------------------- Born effective charges -------------------------- 1 Si 1.8371103 -1.4581219 0.0000000 -0.5433089 1.0186214 0.0000000 0.0000000 0.0000000 1.8272545 2 Si 1.8371103 -1.4581219 0.0000000 -0.5433089 1.0186214 0.0000000 0.0000000 0.0000000 1.8272545 3 Si 1.8371103 1.4581219 0.0000000 0.5433089 1.0186214 0.0000000 0.0000000 0.0000000 1.8272545 4 Si 1.8371103 1.4581219 0.0000000 0.5433089 1.0186214 0.0000000 0.0000000 0.0000000 1.8272545 5 Si 1.7081040 -0.0688173 0.0000000 -0.4142292 -0.3584665 0.0000000 0.0000000 0.0000000 1.8945513 6 Si 1.7081040 -0.0688173 0.0000000 -0.4142292 -0.3584665 0.0000000 0.0000000 0.0000000 1.8945513 7 Si 1.7081040 0.0688173 0.0000000 0.4142292 -0.3584665 0.0000000 0.0000000 0.0000000 1.8945513 8 Si 1.7081040 0.0688173 0.0000000 0.4142292 -0.3584665 0.0000000 0.0000000 0.0000000 1.8945513 9 As 0.2030935 -0.4405432 0.0000000 -0.6971939 -1.1416586 0.0000000 0.0000000 0.0000000 -0.0394663 10 As 0.2030935 -0.4405432 0.0000000 -0.6971939 -1.1416586 0.0000000 0.0000000 0.0000000 -0.0394663 11 As 0.2030935 0.4405432 0.0000000 0.6971939 -1.1416586 0.0000000 0.0000000 0.0000000 -0.0394663 12 As 0.2030935 0.4405432 0.0000000 0.6971939 -1.1416586 0.0000000 0.0000000 0.0000000 -0.0394663 13 As -1.1275526 0.3951429 0.0000000 -0.2950610 0.5377258 0.0000000 0.0000000 0.0000000 -0.0895567 14 As -1.1275526 0.3951429 0.0000000 -0.2950610 0.5377258 0.0000000 0.0000000 0.0000000 -0.0895567 15 As -1.1275526 -0.3951429 0.0000000 0.2950610 0.5377258 0.0000000 0.0000000 0.0000000 -0.0895567 16 As -1.1275526 -0.3951429 0.0000000 0.2950610 0.5377258 0.0000000 0.0000000 0.0000000 -0.0895567 17 As -1.2918060 0.0289958 0.0000000 0.1407542 -0.1385152 0.0000000 0.0000000 0.0000000 -1.9208500 18 As -1.2918060 0.0289958 0.0000000 0.1407542 -0.1385152 0.0000000 0.0000000 0.0000000 -1.9208500 19 As -1.2918060 -0.0289958 0.0000000 -0.1407542 -0.1385152 0.0000000 0.0000000 0.0000000 -1.9208500 20 As -1.2918060 -0.0289958 0.0000000 -0.1407542 -0.1385152 0.0000000 0.0000000 0.0000000 -1.9208500 21 As -1.3289491 0.9728737 0.0000000 0.3067075 0.0822931 0.0000000 0.0000000 0.0000000 -1.6719328 22 As -1.3289491 0.9728737 0.0000000 0.3067075 0.0822931 0.0000000 0.0000000 0.0000000 -1.6719328 23 As -1.3289491 -0.9728737 0.0000000 -0.3067075 0.0822931 0.0000000 0.0000000 0.0000000 -1.6719328 24 As -1.3289491 -0.9728737 0.0000000 -0.3067075 0.0822931 0.0000000 0.0000000 0.0000000 -1.6719328 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 400 - Time: 0.756 Solver_block: 200 / 400 - Time: 0.737 Solver_block: 300 / 400 - Time: 0.729 Solver_block: 400 / 400 - Time: 0.723 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.022 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:44:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:44:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.735229739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.914065490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.685555679999999 Atomic positions (fractional): 1 Si 0.79284177386771 0.23336501048036 0.00000000000000 28.085 2 Si 0.20715822613228 0.76663498951964 0.00000000000000 28.085 3 Si 0.70715822613229 0.73336501048036 0.00000000000000 28.085 4 Si 0.29284177386771 0.26663498951964 0.00000000000000 28.085 5 Si 0.57786947424896 0.35892592439386 0.50000000000000 28.085 6 Si 0.42213052575104 0.64107407560614 0.50000000000000 28.085 7 Si 0.92213052575104 0.85892592439386 0.50000000000000 28.085 8 Si 0.07786947424896 0.14107407560614 0.50000000000000 28.085 9 As 0.90100982818057 0.38068394436766 0.00000000000000 74.922 10 As 0.09899017181943 0.61931605563234 0.00000000000000 74.922 11 As 0.59899017181943 0.88068394436766 0.00000000000000 74.922 12 As 0.40100982818057 0.11931605563234 0.00000000000000 74.922 13 As 0.77215522796412 0.45588252484364 0.50000000000000 74.922 14 As 0.22784477203588 0.54411747515636 0.50000000000000 74.922 15 As 0.72784477203588 0.95588252484364 0.50000000000000 74.922 16 As 0.27215522796412 0.04411747515636 0.50000000000000 74.922 17 As 0.93440376053306 0.10230640789141 0.00000000000000 74.922 18 As 0.06559623946694 0.89769359210859 0.00000000000000 74.922 19 As 0.56559623946694 0.60230640789141 0.00000000000000 74.922 20 As 0.43440376053306 0.39769359210859 0.00000000000000 74.922 21 As 0.64164037377506 0.20639875549980 0.50000000000000 74.922 22 As 0.35835962622494 0.79360124450020 0.50000000000000 74.922 23 As 0.85835962622494 0.70639875549980 0.50000000000000 74.922 24 As 0.14164037377506 0.29360124450021 0.50000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.470459479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.914065490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.056667039999997 Atomic positions (fractional): 1 Si 0.39642088693386 0.23336501048036 0.00000000000000 28.085 > 1 2 Si 0.89642088693386 0.23336501048036 0.00000000000000 28.085 > 1 3 Si 0.39642088693386 0.23336501048036 0.33333333333333 28.085 > 1 4 Si 0.89642088693386 0.23336501048036 0.33333333333333 28.085 > 1 5 Si 0.39642088693386 0.23336501048036 0.66666666666667 28.085 > 1 6 Si 0.89642088693386 0.23336501048036 0.66666666666667 28.085 > 1 7 Si 0.10357911306614 0.76663498951964 0.00000000000000 28.085 > 7 8 Si 0.60357911306614 0.76663498951964 0.00000000000000 28.085 > 7 9 Si 0.10357911306614 0.76663498951964 0.33333333333333 28.085 > 7 10 Si 0.60357911306614 0.76663498951964 0.33333333333333 28.085 > 7 11 Si 0.10357911306614 0.76663498951964 0.66666666666667 28.085 > 7 12 Si 0.60357911306614 0.76663498951964 0.66666666666667 28.085 > 7 13 Si 0.35357911306614 0.73336501048036 0.00000000000000 28.085 > 13 14 Si 0.85357911306614 0.73336501048036 0.00000000000000 28.085 > 13 15 Si 0.35357911306614 0.73336501048036 0.33333333333333 28.085 > 13 16 Si 0.85357911306614 0.73336501048036 0.33333333333333 28.085 > 13 17 Si 0.35357911306614 0.73336501048036 0.66666666666667 28.085 > 13 18 Si 0.85357911306614 0.73336501048036 0.66666666666667 28.085 > 13 19 Si 0.14642088693386 0.26663498951964 0.00000000000000 28.085 > 19 20 Si 0.64642088693386 0.26663498951964 0.00000000000000 28.085 > 19 21 Si 0.14642088693386 0.26663498951964 0.33333333333333 28.085 > 19 22 Si 0.64642088693386 0.26663498951964 0.33333333333333 28.085 > 19 23 Si 0.14642088693386 0.26663498951964 0.66666666666667 28.085 > 19 24 Si 0.64642088693386 0.26663498951964 0.66666666666667 28.085 > 19 25 Si 0.28893473712448 0.35892592439386 0.16666666666667 28.085 > 25 26 Si 0.78893473712448 0.35892592439386 0.16666666666667 28.085 > 25 27 Si 0.28893473712448 0.35892592439386 0.50000000000000 28.085 > 25 28 Si 0.78893473712448 0.35892592439386 0.50000000000000 28.085 > 25 29 Si 0.28893473712448 0.35892592439386 0.83333333333333 28.085 > 25 30 Si 0.78893473712448 0.35892592439386 0.83333333333333 28.085 > 25 31 Si 0.21106526287552 0.64107407560614 0.16666666666667 28.085 > 31 32 Si 0.71106526287552 0.64107407560614 0.16666666666667 28.085 > 31 33 Si 0.21106526287552 0.64107407560614 0.50000000000000 28.085 > 31 34 Si 0.71106526287552 0.64107407560614 0.50000000000000 28.085 > 31 35 Si 0.21106526287552 0.64107407560614 0.83333333333333 28.085 > 31 36 Si 0.71106526287552 0.64107407560614 0.83333333333333 28.085 > 31 37 Si 0.46106526287552 0.85892592439386 0.16666666666667 28.085 > 37 38 Si 0.96106526287552 0.85892592439386 0.16666666666667 28.085 > 37 39 Si 0.46106526287552 0.85892592439386 0.50000000000000 28.085 > 37 40 Si 0.96106526287552 0.85892592439386 0.50000000000000 28.085 > 37 41 Si 0.46106526287552 0.85892592439386 0.83333333333333 28.085 > 37 42 Si 0.96106526287552 0.85892592439386 0.83333333333333 28.085 > 37 43 Si 0.03893473712448 0.14107407560614 0.16666666666667 28.085 > 43 44 Si 0.53893473712448 0.14107407560614 0.16666666666667 28.085 > 43 45 Si 0.03893473712448 0.14107407560614 0.50000000000000 28.085 > 43 46 Si 0.53893473712448 0.14107407560614 0.50000000000000 28.085 > 43 47 Si 0.03893473712448 0.14107407560614 0.83333333333333 28.085 > 43 48 Si 0.53893473712448 0.14107407560614 0.83333333333333 28.085 > 43 49 As 0.45050491409028 0.38068394436766 0.00000000000000 74.922 > 49 50 As 0.95050491409028 0.38068394436766 0.00000000000000 74.922 > 49 51 As 0.45050491409028 0.38068394436766 0.33333333333333 74.922 > 49 52 As 0.95050491409028 0.38068394436766 0.33333333333333 74.922 > 49 53 As 0.45050491409028 0.38068394436766 0.66666666666667 74.922 > 49 54 As 0.95050491409028 0.38068394436766 0.66666666666667 74.922 > 49 55 As 0.04949508590972 0.61931605563234 0.00000000000000 74.922 > 55 56 As 0.54949508590972 0.61931605563234 0.00000000000000 74.922 > 55 57 As 0.04949508590972 0.61931605563234 0.33333333333333 74.922 > 55 58 As 0.54949508590972 0.61931605563234 0.33333333333333 74.922 > 55 59 As 0.04949508590972 0.61931605563234 0.66666666666667 74.922 > 55 60 As 0.54949508590972 0.61931605563234 0.66666666666667 74.922 > 55 61 As 0.29949508590972 0.88068394436766 0.00000000000000 74.922 > 61 62 As 0.79949508590972 0.88068394436766 0.00000000000000 74.922 > 61 63 As 0.29949508590972 0.88068394436766 0.33333333333333 74.922 > 61 64 As 0.79949508590972 0.88068394436766 0.33333333333333 74.922 > 61 65 As 0.29949508590972 0.88068394436766 0.66666666666667 74.922 > 61 66 As 0.79949508590972 0.88068394436766 0.66666666666667 74.922 > 61 67 As 0.20050491409028 0.11931605563234 0.00000000000000 74.922 > 67 68 As 0.70050491409028 0.11931605563234 0.00000000000000 74.922 > 67 69 As 0.20050491409028 0.11931605563234 0.33333333333333 74.922 > 67 70 As 0.70050491409028 0.11931605563234 0.33333333333333 74.922 > 67 71 As 0.20050491409028 0.11931605563234 0.66666666666667 74.922 > 67 72 As 0.70050491409028 0.11931605563234 0.66666666666667 74.922 > 67 73 As 0.38607761398206 0.45588252484364 0.16666666666667 74.922 > 73 74 As 0.88607761398206 0.45588252484364 0.16666666666667 74.922 > 73 75 As 0.38607761398206 0.45588252484364 0.50000000000000 74.922 > 73 76 As 0.88607761398206 0.45588252484364 0.50000000000000 74.922 > 73 77 As 0.38607761398206 0.45588252484364 0.83333333333333 74.922 > 73 78 As 0.88607761398206 0.45588252484364 0.83333333333333 74.922 > 73 79 As 0.11392238601794 0.54411747515636 0.16666666666667 74.922 > 79 80 As 0.61392238601794 0.54411747515636 0.16666666666667 74.922 > 79 81 As 0.11392238601794 0.54411747515636 0.50000000000000 74.922 > 79 82 As 0.61392238601794 0.54411747515636 0.50000000000000 74.922 > 79 83 As 0.11392238601794 0.54411747515636 0.83333333333333 74.922 > 79 84 As 0.61392238601794 0.54411747515636 0.83333333333333 74.922 > 79 85 As 0.36392238601794 0.95588252484364 0.16666666666667 74.922 > 85 86 As 0.86392238601794 0.95588252484364 0.16666666666667 74.922 > 85 87 As 0.36392238601794 0.95588252484364 0.50000000000000 74.922 > 85 88 As 0.86392238601794 0.95588252484364 0.50000000000000 74.922 > 85 89 As 0.36392238601794 0.95588252484364 0.83333333333333 74.922 > 85 90 As 0.86392238601794 0.95588252484364 0.83333333333333 74.922 > 85 91 As 0.13607761398206 0.04411747515636 0.16666666666667 74.922 > 91 92 As 0.63607761398206 0.04411747515636 0.16666666666667 74.922 > 91 93 As 0.13607761398206 0.04411747515636 0.50000000000000 74.922 > 91 94 As 0.63607761398206 0.04411747515636 0.50000000000000 74.922 > 91 95 As 0.13607761398206 0.04411747515636 0.83333333333333 74.922 > 91 96 As 0.63607761398206 0.04411747515636 0.83333333333333 74.922 > 91 97 As 0.46720188026653 0.10230640789141 0.00000000000000 74.922 > 97 98 As 0.96720188026653 0.10230640789141 0.00000000000000 74.922 > 97 99 As 0.46720188026653 0.10230640789141 0.33333333333333 74.922 > 97 100 As 0.96720188026653 0.10230640789141 0.33333333333333 74.922 > 97 101 As 0.46720188026653 0.10230640789141 0.66666666666667 74.922 > 97 102 As 0.96720188026653 0.10230640789141 0.66666666666667 74.922 > 97 103 As 0.03279811973347 0.89769359210859 0.00000000000000 74.922 > 103 104 As 0.53279811973347 0.89769359210859 0.00000000000000 74.922 > 103 105 As 0.03279811973347 0.89769359210859 0.33333333333333 74.922 > 103 106 As 0.53279811973347 0.89769359210859 0.33333333333333 74.922 > 103 107 As 0.03279811973347 0.89769359210859 0.66666666666667 74.922 > 103 108 As 0.53279811973347 0.89769359210859 0.66666666666667 74.922 > 103 109 As 0.28279811973347 0.60230640789141 0.00000000000000 74.922 > 109 110 As 0.78279811973347 0.60230640789141 0.00000000000000 74.922 > 109 111 As 0.28279811973347 0.60230640789141 0.33333333333333 74.922 > 109 112 As 0.78279811973347 0.60230640789141 0.33333333333333 74.922 > 109 113 As 0.28279811973347 0.60230640789141 0.66666666666667 74.922 > 109 114 As 0.78279811973347 0.60230640789141 0.66666666666667 74.922 > 109 115 As 0.21720188026653 0.39769359210859 0.00000000000000 74.922 > 115 116 As 0.71720188026653 0.39769359210859 0.00000000000000 74.922 > 115 117 As 0.21720188026653 0.39769359210859 0.33333333333333 74.922 > 115 118 As 0.71720188026653 0.39769359210859 0.33333333333333 74.922 > 115 119 As 0.21720188026653 0.39769359210859 0.66666666666667 74.922 > 115 120 As 0.71720188026653 0.39769359210859 0.66666666666667 74.922 > 115 121 As 0.32082018688753 0.20639875549980 0.16666666666667 74.922 > 121 122 As 0.82082018688753 0.20639875549980 0.16666666666667 74.922 > 121 123 As 0.32082018688753 0.20639875549980 0.50000000000000 74.922 > 121 124 As 0.82082018688753 0.20639875549980 0.50000000000000 74.922 > 121 125 As 0.32082018688753 0.20639875549980 0.83333333333333 74.922 > 121 126 As 0.82082018688753 0.20639875549980 0.83333333333333 74.922 > 121 127 As 0.17917981311247 0.79360124450020 0.16666666666667 74.922 > 127 128 As 0.67917981311247 0.79360124450020 0.16666666666667 74.922 > 127 129 As 0.17917981311247 0.79360124450020 0.50000000000000 74.922 > 127 130 As 0.67917981311247 0.79360124450020 0.50000000000000 74.922 > 127 131 As 0.17917981311247 0.79360124450020 0.83333333333333 74.922 > 127 132 As 0.67917981311247 0.79360124450020 0.83333333333333 74.922 > 127 133 As 0.42917981311247 0.70639875549980 0.16666666666667 74.922 > 133 134 As 0.92917981311247 0.70639875549980 0.16666666666667 74.922 > 133 135 As 0.42917981311247 0.70639875549980 0.50000000000000 74.922 > 133 136 As 0.92917981311247 0.70639875549980 0.50000000000000 74.922 > 133 137 As 0.42917981311247 0.70639875549980 0.83333333333333 74.922 > 133 138 As 0.92917981311247 0.70639875549980 0.83333333333333 74.922 > 133 139 As 0.07082018688753 0.29360124450021 0.16666666666667 74.922 > 139 140 As 0.57082018688753 0.29360124450021 0.16666666666667 74.922 > 139 141 As 0.07082018688753 0.29360124450021 0.50000000000000 74.922 > 139 142 As 0.57082018688753 0.29360124450021 0.50000000000000 74.922 > 139 143 As 0.07082018688753 0.29360124450021 0.83333333333333 74.922 > 139 144 As 0.57082018688753 0.29360124450021 0.83333333333333 74.922 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.9931683 0.0000000 0.0000000 0.0000000 17.4470262 0.0000000 0.0000000 0.0000000 17.4552157 -------------------------- Born effective charges -------------------------- 1 Si 1.8371103 -1.4581219 0.0000000 -0.5433089 1.0186214 0.0000000 0.0000000 0.0000000 1.8272545 2 Si 1.8371103 -1.4581219 0.0000000 -0.5433089 1.0186214 0.0000000 0.0000000 0.0000000 1.8272545 3 Si 1.8371103 1.4581219 0.0000000 0.5433089 1.0186214 0.0000000 0.0000000 0.0000000 1.8272545 4 Si 1.8371103 1.4581219 0.0000000 0.5433089 1.0186214 0.0000000 0.0000000 0.0000000 1.8272545 5 Si 1.7081040 -0.0688173 0.0000000 -0.4142292 -0.3584665 0.0000000 0.0000000 0.0000000 1.8945513 6 Si 1.7081040 -0.0688173 0.0000000 -0.4142292 -0.3584665 0.0000000 0.0000000 0.0000000 1.8945513 7 Si 1.7081040 0.0688173 0.0000000 0.4142292 -0.3584665 0.0000000 0.0000000 0.0000000 1.8945513 8 Si 1.7081040 0.0688173 0.0000000 0.4142292 -0.3584665 0.0000000 0.0000000 0.0000000 1.8945513 9 As 0.2030935 -0.4405432 0.0000000 -0.6971939 -1.1416586 0.0000000 0.0000000 0.0000000 -0.0394663 10 As 0.2030935 -0.4405432 0.0000000 -0.6971939 -1.1416586 0.0000000 0.0000000 0.0000000 -0.0394663 11 As 0.2030935 0.4405432 0.0000000 0.6971939 -1.1416586 0.0000000 0.0000000 0.0000000 -0.0394663 12 As 0.2030935 0.4405432 0.0000000 0.6971939 -1.1416586 0.0000000 0.0000000 0.0000000 -0.0394663 13 As -1.1275526 0.3951429 0.0000000 -0.2950610 0.5377258 0.0000000 0.0000000 0.0000000 -0.0895567 14 As -1.1275526 0.3951429 0.0000000 -0.2950610 0.5377258 0.0000000 0.0000000 0.0000000 -0.0895567 15 As -1.1275526 -0.3951429 0.0000000 0.2950610 0.5377258 0.0000000 0.0000000 0.0000000 -0.0895567 16 As -1.1275526 -0.3951429 0.0000000 0.2950610 0.5377258 0.0000000 0.0000000 0.0000000 -0.0895567 17 As -1.2918060 0.0289958 0.0000000 0.1407542 -0.1385152 0.0000000 0.0000000 0.0000000 -1.9208500 18 As -1.2918060 0.0289958 0.0000000 0.1407542 -0.1385152 0.0000000 0.0000000 0.0000000 -1.9208500 19 As -1.2918060 -0.0289958 0.0000000 -0.1407542 -0.1385152 0.0000000 0.0000000 0.0000000 -1.9208500 20 As -1.2918060 -0.0289958 0.0000000 -0.1407542 -0.1385152 0.0000000 0.0000000 0.0000000 -1.9208500 21 As -1.3289491 0.9728737 0.0000000 0.3067075 0.0822931 0.0000000 0.0000000 0.0000000 -1.6719328 22 As -1.3289491 0.9728737 0.0000000 0.3067075 0.0822931 0.0000000 0.0000000 0.0000000 -1.6719328 23 As -1.3289491 -0.9728737 0.0000000 -0.3067075 0.0822931 0.0000000 0.0000000 0.0000000 -1.6719328 24 As -1.3289491 -0.9728737 0.0000000 -0.3067075 0.0822931 0.0000000 0.0000000 0.0000000 -1.6719328 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:45:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:45:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.735229739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.914065490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.685555679999999 Atomic positions (fractional): 1 Si 0.79284177386771 0.23336501048036 0.00000000000000 28.085 2 Si 0.20715822613228 0.76663498951964 0.00000000000000 28.085 3 Si 0.70715822613229 0.73336501048036 0.00000000000000 28.085 4 Si 0.29284177386771 0.26663498951964 0.00000000000000 28.085 5 Si 0.57786947424896 0.35892592439386 0.50000000000000 28.085 6 Si 0.42213052575104 0.64107407560614 0.50000000000000 28.085 7 Si 0.92213052575104 0.85892592439386 0.50000000000000 28.085 8 Si 0.07786947424896 0.14107407560614 0.50000000000000 28.085 9 As 0.90100982818057 0.38068394436766 0.00000000000000 74.922 10 As 0.09899017181943 0.61931605563234 0.00000000000000 74.922 11 As 0.59899017181943 0.88068394436766 0.00000000000000 74.922 12 As 0.40100982818057 0.11931605563234 0.00000000000000 74.922 13 As 0.77215522796412 0.45588252484364 0.50000000000000 74.922 14 As 0.22784477203588 0.54411747515636 0.50000000000000 74.922 15 As 0.72784477203588 0.95588252484364 0.50000000000000 74.922 16 As 0.27215522796412 0.04411747515636 0.50000000000000 74.922 17 As 0.93440376053306 0.10230640789141 0.00000000000000 74.922 18 As 0.06559623946694 0.89769359210859 0.00000000000000 74.922 19 As 0.56559623946694 0.60230640789141 0.00000000000000 74.922 20 As 0.43440376053306 0.39769359210859 0.00000000000000 74.922 21 As 0.64164037377506 0.20639875549980 0.50000000000000 74.922 22 As 0.35835962622494 0.79360124450020 0.50000000000000 74.922 23 As 0.85835962622494 0.70639875549980 0.50000000000000 74.922 24 As 0.14164037377506 0.29360124450021 0.50000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.470459479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.914065490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.056667039999997 Atomic positions (fractional): 1 Si 0.39642088693386 0.23336501048036 0.00000000000000 28.085 > 1 2 Si 0.89642088693386 0.23336501048036 0.00000000000000 28.085 > 1 3 Si 0.39642088693386 0.23336501048036 0.33333333333333 28.085 > 1 4 Si 0.89642088693386 0.23336501048036 0.33333333333333 28.085 > 1 5 Si 0.39642088693386 0.23336501048036 0.66666666666667 28.085 > 1 6 Si 0.89642088693386 0.23336501048036 0.66666666666667 28.085 > 1 7 Si 0.10357911306614 0.76663498951964 0.00000000000000 28.085 > 7 8 Si 0.60357911306614 0.76663498951964 0.00000000000000 28.085 > 7 9 Si 0.10357911306614 0.76663498951964 0.33333333333333 28.085 > 7 10 Si 0.60357911306614 0.76663498951964 0.33333333333333 28.085 > 7 11 Si 0.10357911306614 0.76663498951964 0.66666666666667 28.085 > 7 12 Si 0.60357911306614 0.76663498951964 0.66666666666667 28.085 > 7 13 Si 0.35357911306614 0.73336501048036 0.00000000000000 28.085 > 13 14 Si 0.85357911306614 0.73336501048036 0.00000000000000 28.085 > 13 15 Si 0.35357911306614 0.73336501048036 0.33333333333333 28.085 > 13 16 Si 0.85357911306614 0.73336501048036 0.33333333333333 28.085 > 13 17 Si 0.35357911306614 0.73336501048036 0.66666666666667 28.085 > 13 18 Si 0.85357911306614 0.73336501048036 0.66666666666667 28.085 > 13 19 Si 0.14642088693386 0.26663498951964 0.00000000000000 28.085 > 19 20 Si 0.64642088693386 0.26663498951964 0.00000000000000 28.085 > 19 21 Si 0.14642088693386 0.26663498951964 0.33333333333333 28.085 > 19 22 Si 0.64642088693386 0.26663498951964 0.33333333333333 28.085 > 19 23 Si 0.14642088693386 0.26663498951964 0.66666666666667 28.085 > 19 24 Si 0.64642088693386 0.26663498951964 0.66666666666667 28.085 > 19 25 Si 0.28893473712448 0.35892592439386 0.16666666666667 28.085 > 25 26 Si 0.78893473712448 0.35892592439386 0.16666666666667 28.085 > 25 27 Si 0.28893473712448 0.35892592439386 0.50000000000000 28.085 > 25 28 Si 0.78893473712448 0.35892592439386 0.50000000000000 28.085 > 25 29 Si 0.28893473712448 0.35892592439386 0.83333333333333 28.085 > 25 30 Si 0.78893473712448 0.35892592439386 0.83333333333333 28.085 > 25 31 Si 0.21106526287552 0.64107407560614 0.16666666666667 28.085 > 31 32 Si 0.71106526287552 0.64107407560614 0.16666666666667 28.085 > 31 33 Si 0.21106526287552 0.64107407560614 0.50000000000000 28.085 > 31 34 Si 0.71106526287552 0.64107407560614 0.50000000000000 28.085 > 31 35 Si 0.21106526287552 0.64107407560614 0.83333333333333 28.085 > 31 36 Si 0.71106526287552 0.64107407560614 0.83333333333333 28.085 > 31 37 Si 0.46106526287552 0.85892592439386 0.16666666666667 28.085 > 37 38 Si 0.96106526287552 0.85892592439386 0.16666666666667 28.085 > 37 39 Si 0.46106526287552 0.85892592439386 0.50000000000000 28.085 > 37 40 Si 0.96106526287552 0.85892592439386 0.50000000000000 28.085 > 37 41 Si 0.46106526287552 0.85892592439386 0.83333333333333 28.085 > 37 42 Si 0.96106526287552 0.85892592439386 0.83333333333333 28.085 > 37 43 Si 0.03893473712448 0.14107407560614 0.16666666666667 28.085 > 43 44 Si 0.53893473712448 0.14107407560614 0.16666666666667 28.085 > 43 45 Si 0.03893473712448 0.14107407560614 0.50000000000000 28.085 > 43 46 Si 0.53893473712448 0.14107407560614 0.50000000000000 28.085 > 43 47 Si 0.03893473712448 0.14107407560614 0.83333333333333 28.085 > 43 48 Si 0.53893473712448 0.14107407560614 0.83333333333333 28.085 > 43 49 As 0.45050491409028 0.38068394436766 0.00000000000000 74.922 > 49 50 As 0.95050491409028 0.38068394436766 0.00000000000000 74.922 > 49 51 As 0.45050491409028 0.38068394436766 0.33333333333333 74.922 > 49 52 As 0.95050491409028 0.38068394436766 0.33333333333333 74.922 > 49 53 As 0.45050491409028 0.38068394436766 0.66666666666667 74.922 > 49 54 As 0.95050491409028 0.38068394436766 0.66666666666667 74.922 > 49 55 As 0.04949508590972 0.61931605563234 0.00000000000000 74.922 > 55 56 As 0.54949508590972 0.61931605563234 0.00000000000000 74.922 > 55 57 As 0.04949508590972 0.61931605563234 0.33333333333333 74.922 > 55 58 As 0.54949508590972 0.61931605563234 0.33333333333333 74.922 > 55 59 As 0.04949508590972 0.61931605563234 0.66666666666667 74.922 > 55 60 As 0.54949508590972 0.61931605563234 0.66666666666667 74.922 > 55 61 As 0.29949508590972 0.88068394436766 0.00000000000000 74.922 > 61 62 As 0.79949508590972 0.88068394436766 0.00000000000000 74.922 > 61 63 As 0.29949508590972 0.88068394436766 0.33333333333333 74.922 > 61 64 As 0.79949508590972 0.88068394436766 0.33333333333333 74.922 > 61 65 As 0.29949508590972 0.88068394436766 0.66666666666667 74.922 > 61 66 As 0.79949508590972 0.88068394436766 0.66666666666667 74.922 > 61 67 As 0.20050491409028 0.11931605563234 0.00000000000000 74.922 > 67 68 As 0.70050491409028 0.11931605563234 0.00000000000000 74.922 > 67 69 As 0.20050491409028 0.11931605563234 0.33333333333333 74.922 > 67 70 As 0.70050491409028 0.11931605563234 0.33333333333333 74.922 > 67 71 As 0.20050491409028 0.11931605563234 0.66666666666667 74.922 > 67 72 As 0.70050491409028 0.11931605563234 0.66666666666667 74.922 > 67 73 As 0.38607761398206 0.45588252484364 0.16666666666667 74.922 > 73 74 As 0.88607761398206 0.45588252484364 0.16666666666667 74.922 > 73 75 As 0.38607761398206 0.45588252484364 0.50000000000000 74.922 > 73 76 As 0.88607761398206 0.45588252484364 0.50000000000000 74.922 > 73 77 As 0.38607761398206 0.45588252484364 0.83333333333333 74.922 > 73 78 As 0.88607761398206 0.45588252484364 0.83333333333333 74.922 > 73 79 As 0.11392238601794 0.54411747515636 0.16666666666667 74.922 > 79 80 As 0.61392238601794 0.54411747515636 0.16666666666667 74.922 > 79 81 As 0.11392238601794 0.54411747515636 0.50000000000000 74.922 > 79 82 As 0.61392238601794 0.54411747515636 0.50000000000000 74.922 > 79 83 As 0.11392238601794 0.54411747515636 0.83333333333333 74.922 > 79 84 As 0.61392238601794 0.54411747515636 0.83333333333333 74.922 > 79 85 As 0.36392238601794 0.95588252484364 0.16666666666667 74.922 > 85 86 As 0.86392238601794 0.95588252484364 0.16666666666667 74.922 > 85 87 As 0.36392238601794 0.95588252484364 0.50000000000000 74.922 > 85 88 As 0.86392238601794 0.95588252484364 0.50000000000000 74.922 > 85 89 As 0.36392238601794 0.95588252484364 0.83333333333333 74.922 > 85 90 As 0.86392238601794 0.95588252484364 0.83333333333333 74.922 > 85 91 As 0.13607761398206 0.04411747515636 0.16666666666667 74.922 > 91 92 As 0.63607761398206 0.04411747515636 0.16666666666667 74.922 > 91 93 As 0.13607761398206 0.04411747515636 0.50000000000000 74.922 > 91 94 As 0.63607761398206 0.04411747515636 0.50000000000000 74.922 > 91 95 As 0.13607761398206 0.04411747515636 0.83333333333333 74.922 > 91 96 As 0.63607761398206 0.04411747515636 0.83333333333333 74.922 > 91 97 As 0.46720188026653 0.10230640789141 0.00000000000000 74.922 > 97 98 As 0.96720188026653 0.10230640789141 0.00000000000000 74.922 > 97 99 As 0.46720188026653 0.10230640789141 0.33333333333333 74.922 > 97 100 As 0.96720188026653 0.10230640789141 0.33333333333333 74.922 > 97 101 As 0.46720188026653 0.10230640789141 0.66666666666667 74.922 > 97 102 As 0.96720188026653 0.10230640789141 0.66666666666667 74.922 > 97 103 As 0.03279811973347 0.89769359210859 0.00000000000000 74.922 > 103 104 As 0.53279811973347 0.89769359210859 0.00000000000000 74.922 > 103 105 As 0.03279811973347 0.89769359210859 0.33333333333333 74.922 > 103 106 As 0.53279811973347 0.89769359210859 0.33333333333333 74.922 > 103 107 As 0.03279811973347 0.89769359210859 0.66666666666667 74.922 > 103 108 As 0.53279811973347 0.89769359210859 0.66666666666667 74.922 > 103 109 As 0.28279811973347 0.60230640789141 0.00000000000000 74.922 > 109 110 As 0.78279811973347 0.60230640789141 0.00000000000000 74.922 > 109 111 As 0.28279811973347 0.60230640789141 0.33333333333333 74.922 > 109 112 As 0.78279811973347 0.60230640789141 0.33333333333333 74.922 > 109 113 As 0.28279811973347 0.60230640789141 0.66666666666667 74.922 > 109 114 As 0.78279811973347 0.60230640789141 0.66666666666667 74.922 > 109 115 As 0.21720188026653 0.39769359210859 0.00000000000000 74.922 > 115 116 As 0.71720188026653 0.39769359210859 0.00000000000000 74.922 > 115 117 As 0.21720188026653 0.39769359210859 0.33333333333333 74.922 > 115 118 As 0.71720188026653 0.39769359210859 0.33333333333333 74.922 > 115 119 As 0.21720188026653 0.39769359210859 0.66666666666667 74.922 > 115 120 As 0.71720188026653 0.39769359210859 0.66666666666667 74.922 > 115 121 As 0.32082018688753 0.20639875549980 0.16666666666667 74.922 > 121 122 As 0.82082018688753 0.20639875549980 0.16666666666667 74.922 > 121 123 As 0.32082018688753 0.20639875549980 0.50000000000000 74.922 > 121 124 As 0.82082018688753 0.20639875549980 0.50000000000000 74.922 > 121 125 As 0.32082018688753 0.20639875549980 0.83333333333333 74.922 > 121 126 As 0.82082018688753 0.20639875549980 0.83333333333333 74.922 > 121 127 As 0.17917981311247 0.79360124450020 0.16666666666667 74.922 > 127 128 As 0.67917981311247 0.79360124450020 0.16666666666667 74.922 > 127 129 As 0.17917981311247 0.79360124450020 0.50000000000000 74.922 > 127 130 As 0.67917981311247 0.79360124450020 0.50000000000000 74.922 > 127 131 As 0.17917981311247 0.79360124450020 0.83333333333333 74.922 > 127 132 As 0.67917981311247 0.79360124450020 0.83333333333333 74.922 > 127 133 As 0.42917981311247 0.70639875549980 0.16666666666667 74.922 > 133 134 As 0.92917981311247 0.70639875549980 0.16666666666667 74.922 > 133 135 As 0.42917981311247 0.70639875549980 0.50000000000000 74.922 > 133 136 As 0.92917981311247 0.70639875549980 0.50000000000000 74.922 > 133 137 As 0.42917981311247 0.70639875549980 0.83333333333333 74.922 > 133 138 As 0.92917981311247 0.70639875549980 0.83333333333333 74.922 > 133 139 As 0.07082018688753 0.29360124450021 0.16666666666667 74.922 > 139 140 As 0.57082018688753 0.29360124450021 0.16666666666667 74.922 > 139 141 As 0.07082018688753 0.29360124450021 0.50000000000000 74.922 > 139 142 As 0.57082018688753 0.29360124450021 0.50000000000000 74.922 > 139 143 As 0.07082018688753 0.29360124450021 0.83333333333333 74.922 > 139 144 As 0.57082018688753 0.29360124450021 0.83333333333333 74.922 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 18.9931683 0.0000000 0.0000000 0.0000000 17.4470262 0.0000000 0.0000000 0.0000000 17.4552157 -------------------------- Born effective charges -------------------------- 1 Si 1.8371103 -1.4581219 0.0000000 -0.5433089 1.0186214 0.0000000 0.0000000 0.0000000 1.8272545 2 Si 1.8371103 -1.4581219 0.0000000 -0.5433089 1.0186214 0.0000000 0.0000000 0.0000000 1.8272545 3 Si 1.8371103 1.4581219 0.0000000 0.5433089 1.0186214 0.0000000 0.0000000 0.0000000 1.8272545 4 Si 1.8371103 1.4581219 0.0000000 0.5433089 1.0186214 0.0000000 0.0000000 0.0000000 1.8272545 5 Si 1.7081040 -0.0688173 0.0000000 -0.4142292 -0.3584665 0.0000000 0.0000000 0.0000000 1.8945513 6 Si 1.7081040 -0.0688173 0.0000000 -0.4142292 -0.3584665 0.0000000 0.0000000 0.0000000 1.8945513 7 Si 1.7081040 0.0688173 0.0000000 0.4142292 -0.3584665 0.0000000 0.0000000 0.0000000 1.8945513 8 Si 1.7081040 0.0688173 0.0000000 0.4142292 -0.3584665 0.0000000 0.0000000 0.0000000 1.8945513 9 As 0.2030935 -0.4405432 0.0000000 -0.6971939 -1.1416586 0.0000000 0.0000000 0.0000000 -0.0394663 10 As 0.2030935 -0.4405432 0.0000000 -0.6971939 -1.1416586 0.0000000 0.0000000 0.0000000 -0.0394663 11 As 0.2030935 0.4405432 0.0000000 0.6971939 -1.1416586 0.0000000 0.0000000 0.0000000 -0.0394663 12 As 0.2030935 0.4405432 0.0000000 0.6971939 -1.1416586 0.0000000 0.0000000 0.0000000 -0.0394663 13 As -1.1275526 0.3951429 0.0000000 -0.2950610 0.5377258 0.0000000 0.0000000 0.0000000 -0.0895567 14 As -1.1275526 0.3951429 0.0000000 -0.2950610 0.5377258 0.0000000 0.0000000 0.0000000 -0.0895567 15 As -1.1275526 -0.3951429 0.0000000 0.2950610 0.5377258 0.0000000 0.0000000 0.0000000 -0.0895567 16 As -1.1275526 -0.3951429 0.0000000 0.2950610 0.5377258 0.0000000 0.0000000 0.0000000 -0.0895567 17 As -1.2918060 0.0289958 0.0000000 0.1407542 -0.1385152 0.0000000 0.0000000 0.0000000 -1.9208500 18 As -1.2918060 0.0289958 0.0000000 0.1407542 -0.1385152 0.0000000 0.0000000 0.0000000 -1.9208500 19 As -1.2918060 -0.0289958 0.0000000 -0.1407542 -0.1385152 0.0000000 0.0000000 0.0000000 -1.9208500 20 As -1.2918060 -0.0289958 0.0000000 -0.1407542 -0.1385152 0.0000000 0.0000000 0.0000000 -1.9208500 21 As -1.3289491 0.9728737 0.0000000 0.3067075 0.0822931 0.0000000 0.0000000 0.0000000 -1.6719328 22 As -1.3289491 0.9728737 0.0000000 0.3067075 0.0822931 0.0000000 0.0000000 0.0000000 -1.6719328 23 As -1.3289491 -0.9728737 0.0000000 -0.3067075 0.0822931 0.0000000 0.0000000 0.0000000 -1.6719328 24 As -1.3289491 -0.9728737 0.0000000 -0.3067075 0.0822931 0.0000000 0.0000000 0.0000000 -1.6719328 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 3 14 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 293, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.724 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.953 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 3.247 ( 0.000 0.000 0.000) 0.000 3.250 ( 0.000 0.000 0.000) 0.000 3.643 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 5.341 ( 0.000 0.000 0.000) 0.000 5.417 ( 0.000 0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 5.742 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 6.103 ( 0.000 0.000 0.000) 0.000 6.144 ( 0.000 0.000 0.000) 0.000 6.466 ( 0.000 0.000 0.000) 0.000 6.469 ( 0.000 0.000 0.000) 0.000 6.504 ( 0.000 0.000 0.000) 0.000 6.510 ( 0.000 0.000 0.000) 0.000 7.428 ( 0.000 0.000 0.000) 0.000 7.457 ( 0.000 0.000 0.000) 0.000 7.463 ( 0.000 0.000 0.000) 0.000 7.494 ( 0.000 0.000 0.000) 0.000 10.414 ( 0.000 0.000 0.000) 0.000 10.417 ( 0.000 0.000 0.000) 0.000 10.421 ( 0.000 0.000 0.000) 0.000 10.426 ( 0.000 0.000 0.000) 0.000 10.698 ( 0.000 0.000 0.000) 0.000 10.712 ( 0.000 0.000 0.000) 0.000 10.732 ( 0.000 0.000 0.000) 0.000 10.785 ( 0.000 0.000 0.000) 0.000 10.800 ( 0.000 0.000 0.000) 0.000 10.809 ( 0.000 0.000 0.000) 0.000 10.812 ( 0.000 0.000 0.000) 0.000 10.817 ( 0.000 0.000 0.000) 0.000 11.422 ( 0.000 0.000 0.000) 0.000 11.441 ( 0.000 0.000 0.000) 0.000 11.553 ( 0.000 0.000 0.000) 0.000 11.626 ( 0.000 0.000 0.000) 0.000 11.718 ( 0.000 0.000 0.000) 0.000 11.763 ( 0.000 0.000 0.000) 0.000 12.061 ( 0.000 0.000 0.000) 0.000 12.094 ( 0.000 0.000 0.000) 0.000 12.422 ( 0.000 0.000 0.000) 0.000 12.492 ( 0.000 0.000 0.000) 0.000 12.828 ( 0.000 0.000 0.000) 0.000 12.926 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( 14.808 0.000 0.000) 14.808 0.423 ( 19.103 0.000 0.000) 19.103 0.574 ( 28.176 0.000 0.000) 28.176 0.887 ( 11.970 0.000 0.000) 11.970 0.921 ( -1.683 0.000 0.000) 1.683 1.011 ( 19.509 0.000 0.000) 19.509 1.406 ( 0.395 0.000 0.000) 0.395 1.569 ( -9.161 0.000 0.000) 9.161 1.698 ( 1.045 0.000 0.000) 1.045 1.738 ( 2.073 0.000 0.000) 2.073 1.870 ( -8.376 0.000 0.000) 8.376 2.005 ( -5.914 0.000 0.000) 5.914 2.221 ( 3.888 0.000 0.000) 3.888 2.325 ( 4.456 0.000 0.000) 4.456 2.362 ( -6.055 0.000 0.000) 6.055 2.490 ( -1.433 0.000 0.000) 1.433 2.566 ( -0.939 0.000 0.000) 0.939 2.614 ( -4.774 0.000 0.000) 4.774 2.636 ( -0.760 0.000 0.000) 0.760 2.648 ( -3.968 0.000 0.000) 3.968 3.000 ( 5.740 0.000 0.000) 5.740 3.019 ( 5.067 0.000 0.000) 5.067 3.230 ( -1.502 0.000 0.000) 1.502 3.240 ( -1.196 0.000 0.000) 1.196 3.584 ( -4.798 0.000 0.000) 4.798 3.595 ( -5.696 0.000 0.000) 5.696 3.651 ( -2.646 0.000 0.000) 2.646 3.768 ( -5.329 0.000 0.000) 5.329 4.035 ( 2.208 0.000 0.000) 2.208 4.040 ( 2.861 0.000 0.000) 2.861 4.126 ( 4.035 0.000 0.000) 4.035 4.303 ( 0.717 0.000 0.000) 0.717 5.364 ( 2.052 0.000 0.000) 2.052 5.427 ( 0.804 0.000 0.000) 0.804 5.430 ( 0.178 0.000 0.000) 0.178 5.525 ( -1.938 0.000 0.000) 1.938 5.777 ( 3.219 0.000 0.000) 3.219 5.839 ( 3.994 0.000 0.000) 3.994 6.070 ( -3.518 0.000 0.000) 3.518 6.116 ( -2.613 0.000 0.000) 2.613 6.472 ( 0.538 0.000 0.000) 0.538 6.475 ( 0.581 0.000 0.000) 0.581 6.503 ( -0.127 0.000 0.000) 0.127 6.509 ( -0.178 0.000 0.000) 0.178 7.452 ( 0.292 0.000 0.000) 0.292 7.465 ( 0.648 0.000 0.000) 0.648 7.466 ( 0.288 0.000 0.000) 0.288 7.491 ( -0.326 0.000 0.000) 0.326 10.415 ( 0.086 0.000 0.000) 0.086 10.417 ( 0.034 0.000 0.000) 0.034 10.422 ( 0.055 0.000 0.000) 0.055 10.427 ( 0.051 0.000 0.000) 0.051 10.707 ( 0.906 0.000 0.000) 0.906 10.717 ( 0.506 0.000 0.000) 0.506 10.761 ( 2.432 0.000 0.000) 2.432 10.778 ( -0.645 0.000 0.000) 0.645 10.796 ( -1.175 0.000 0.000) 1.175 10.808 ( 1.053 0.000 0.000) 1.053 10.837 ( 1.521 0.000 0.000) 1.521 10.990 ( -1.234 0.000 0.000) 1.234 11.425 ( 0.254 0.000 0.000) 0.254 11.436 ( -0.380 0.000 0.000) 0.380 11.502 ( -4.398 0.000 0.000) 4.398 11.531 ( -5.297 0.000 0.000) 5.297 11.829 ( 7.411 0.000 0.000) 7.411 11.935 ( 9.138 0.000 0.000) 9.138 12.044 ( -0.776 0.000 0.000) 0.776 12.129 ( 2.138 0.000 0.000) 2.138 12.455 ( 1.979 0.000 0.000) 1.979 12.500 ( 0.961 0.000 0.000) 0.961 12.777 ( -4.707 0.000 0.000) 4.707 12.856 ( -6.408 0.000 0.000) 6.408 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 12.971 0.000 0.000) 12.971 0.690 ( 4.233 0.000 0.000) 4.233 0.933 ( 3.402 0.000 0.000) 3.402 1.030 ( -1.508 0.000 0.000) 1.508 1.134 ( 25.599 0.000 0.000) 25.599 1.436 ( 20.121 0.000 0.000) 20.121 1.437 ( 3.328 0.000 0.000) 3.328 1.528 ( 9.214 0.000 0.000) 9.214 1.594 ( -18.411 0.000 0.000) 18.411 1.622 ( -9.206 0.000 0.000) 9.206 1.710 ( -5.801 0.000 0.000) 5.801 1.797 ( -14.328 0.000 0.000) 14.328 2.286 ( -0.264 0.000 0.000) 0.264 2.289 ( 1.538 0.000 0.000) 1.538 2.397 ( 2.680 0.000 0.000) 2.680 2.450 ( -2.318 0.000 0.000) 2.318 2.543 ( -0.972 0.000 0.000) 0.972 2.543 ( -1.518 0.000 0.000) 1.518 2.606 ( -0.301 0.000 0.000) 0.301 2.617 ( -0.952 0.000 0.000) 0.952 3.108 ( 4.542 0.000 0.000) 4.542 3.121 ( 4.538 0.000 0.000) 4.538 3.185 ( -2.930 0.000 0.000) 2.930 3.198 ( -2.883 0.000 0.000) 2.883 3.494 ( -2.890 0.000 0.000) 2.890 3.496 ( -2.831 0.000 0.000) 2.831 3.613 ( -0.246 0.000 0.000) 0.246 3.658 ( -4.418 0.000 0.000) 4.418 4.075 ( 1.326 0.000 0.000) 1.326 4.080 ( 0.870 0.000 0.000) 0.870 4.222 ( 4.568 0.000 0.000) 4.568 4.293 ( -2.005 0.000 0.000) 2.005 5.414 ( 2.453 0.000 0.000) 2.453 5.435 ( 0.129 0.000 0.000) 0.129 5.442 ( 0.673 0.000 0.000) 0.673 5.478 ( -2.466 0.000 0.000) 2.466 5.865 ( 5.077 0.000 0.000) 5.077 5.938 ( 5.240 0.000 0.000) 5.240 5.975 ( -5.339 0.000 0.000) 5.339 6.041 ( -4.554 0.000 0.000) 4.554 6.485 ( 0.666 0.000 0.000) 0.666 6.490 ( 0.731 0.000 0.000) 0.731 6.497 ( -0.431 0.000 0.000) 0.431 6.502 ( -0.464 0.000 0.000) 0.464 7.461 ( 0.526 0.000 0.000) 0.526 7.469 ( -0.142 0.000 0.000) 0.142 7.477 ( 0.436 0.000 0.000) 0.436 7.483 ( -0.282 0.000 0.000) 0.282 10.417 ( 0.080 0.000 0.000) 0.080 10.418 ( 0.006 0.000 0.000) 0.006 10.424 ( 0.149 0.000 0.000) 0.149 10.427 ( -0.108 0.000 0.000) 0.108 10.732 ( 1.361 0.000 0.000) 1.361 10.735 ( 1.246 0.000 0.000) 1.246 10.759 ( -1.204 0.000 0.000) 1.204 10.766 ( -1.643 0.000 0.000) 1.643 10.810 ( 1.904 0.000 0.000) 1.904 10.829 ( 0.257 0.000 0.000) 0.257 10.880 ( 2.848 0.000 0.000) 2.848 10.945 ( -3.022 0.000 0.000) 3.022 11.426 ( -0.058 0.000 0.000) 0.058 11.436 ( 0.433 0.000 0.000) 0.433 11.439 ( -1.698 0.000 0.000) 1.698 11.457 ( -1.976 0.000 0.000) 1.976 11.963 ( 5.020 0.000 0.000) 5.020 12.026 ( -1.408 0.000 0.000) 1.408 12.097 ( 5.696 0.000 0.000) 5.696 12.154 ( -0.229 0.000 0.000) 0.229 12.529 ( 5.521 0.000 0.000) 5.521 12.547 ( 4.130 0.000 0.000) 4.130 12.655 ( -6.479 0.000 0.000) 6.479 12.691 ( -8.758 0.000 0.000) 8.758 ======================= Grid point 5 (4/48) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 0.000 14.193 0.000) 14.193 0.363 ( 0.000 15.196 0.000) 15.196 0.462 ( 0.000 17.483 0.000) 17.483 0.628 ( 0.000 -7.099 0.000) 7.099 0.651 ( 0.000 -9.841 0.000) 9.841 0.825 ( 0.000 -11.070 0.000) 11.070 1.479 ( 0.000 5.028 0.000) 5.028 1.606 ( 0.000 -5.385 0.000) 5.385 1.688 ( 0.000 0.560 0.000) 0.560 1.699 ( 0.000 -0.272 0.000) 0.272 1.985 ( 0.000 2.482 0.000) 2.482 2.038 ( 0.000 -1.856 0.000) 1.856 2.184 ( 0.000 0.872 0.000) 0.872 2.213 ( 0.000 -1.625 0.000) 1.625 2.481 ( 0.000 0.649 0.000) 0.649 2.495 ( 0.000 -0.437 0.000) 0.437 2.588 ( 0.000 1.117 0.000) 1.117 2.621 ( 0.000 -1.593 0.000) 1.593 2.694 ( 0.000 0.904 0.000) 0.904 2.713 ( 0.000 -0.728 0.000) 0.728 2.926 ( 0.000 0.828 0.000) 0.828 2.944 ( 0.000 -0.616 0.000) 0.616 3.247 ( 0.000 0.069 0.000) 0.069 3.249 ( 0.000 -0.079 0.000) 0.079 3.651 ( 0.000 0.627 0.000) 0.627 3.664 ( 0.000 -0.360 0.000) 0.360 3.707 ( 0.000 1.826 0.000) 1.826 3.764 ( 0.000 -2.908 0.000) 2.908 4.017 ( 0.000 2.119 0.000) 2.119 4.063 ( 0.000 -1.652 0.000) 1.652 4.087 ( 0.000 6.047 0.000) 6.047 4.224 ( 0.000 -5.297 0.000) 5.297 5.360 ( 0.000 1.511 0.000) 1.511 5.397 ( 0.000 -1.524 0.000) 1.524 5.475 ( 0.000 2.268 0.000) 2.268 5.526 ( 0.000 -1.870 0.000) 1.870 5.755 ( 0.000 1.073 0.000) 1.073 5.782 ( 0.000 -1.108 0.000) 1.108 6.113 ( 0.000 0.851 0.000) 0.851 6.134 ( 0.000 -0.826 0.000) 0.826 6.467 ( 0.000 0.049 0.000) 0.049 6.468 ( 0.000 -0.058 0.000) 0.058 6.505 ( 0.000 0.141 0.000) 0.141 6.509 ( 0.000 -0.132 0.000) 0.132 7.432 ( 0.000 0.379 0.000) 0.379 7.445 ( 0.000 -0.695 0.000) 0.695 7.482 ( 0.000 0.540 0.000) 0.540 7.491 ( 0.000 -0.276 0.000) 0.276 10.415 ( 0.000 0.048 0.000) 0.048 10.416 ( 0.000 -0.061 0.000) 0.061 10.423 ( 0.000 0.109 0.000) 0.109 10.425 ( 0.000 -0.096 0.000) 0.096 10.701 ( 0.000 0.257 0.000) 0.257 10.708 ( 0.000 -0.338 0.000) 0.338 10.741 ( 0.000 0.872 0.000) 0.872 10.772 ( 0.000 -1.762 0.000) 1.762 10.792 ( 0.000 0.527 0.000) 0.527 10.804 ( 0.000 -0.446 0.000) 0.446 10.849 ( 0.000 0.998 0.000) 0.998 10.857 ( 0.000 0.152 0.000) 0.152 11.423 ( 0.000 0.120 0.000) 0.120 11.432 ( 0.000 -0.587 0.000) 0.587 11.573 ( 0.000 1.584 0.000) 1.584 11.610 ( 0.000 -1.379 0.000) 1.379 11.727 ( 0.000 0.762 0.000) 0.762 11.749 ( 0.000 -1.060 0.000) 1.060 12.070 ( 0.000 0.724 0.000) 0.724 12.087 ( 0.000 -0.633 0.000) 0.633 12.443 ( 0.000 1.572 0.000) 1.572 12.478 ( 0.000 -1.255 0.000) 1.255 12.851 ( 0.000 1.946 0.000) 1.946 12.901 ( 0.000 -2.049 0.000) 2.049 ======================= Grid point 6 (5/48) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 4.329 13.204 0.000) 13.896 0.658 ( 13.995 11.718 0.000) 18.253 0.692 ( 24.099 9.139 0.000) 25.773 0.693 ( 1.807 -13.304 0.000) 13.426 0.871 ( 7.557 -6.152 0.000) 9.745 0.906 ( 20.200 -8.455 0.000) 21.898 1.447 ( -1.809 3.136 0.000) 3.621 1.524 ( -6.387 -3.297 0.000) 7.188 1.718 ( 1.598 1.261 0.000) 2.035 1.738 ( 2.073 -0.369 0.000) 2.105 1.913 ( -7.461 3.158 0.000) 8.102 1.979 ( -6.334 -2.299 0.000) 6.738 2.237 ( 4.425 1.620 0.000) 4.713 2.287 ( 4.805 -2.480 0.000) 5.407 2.402 ( -5.260 2.745 0.000) 5.933 2.464 ( -2.969 -2.343 0.000) 3.783 2.573 ( -1.534 0.704 0.000) 1.688 2.596 ( -2.906 -1.197 0.000) 3.143 2.642 ( -2.579 0.458 0.000) 2.619 2.650 ( -3.279 -0.087 0.000) 3.280 3.006 ( 5.529 0.402 0.000) 5.544 3.015 ( 5.197 -0.337 0.000) 5.208 3.232 ( -1.422 0.188 0.000) 1.434 3.237 ( -1.269 -0.195 0.000) 1.284 3.600 ( -4.303 1.358 0.000) 4.512 3.625 ( -5.842 2.686 0.000) 6.430 3.634 ( -2.839 -1.262 0.000) 3.107 3.707 ( -4.859 -4.031 0.000) 6.313 4.046 ( 2.465 2.117 0.000) 3.249 4.093 ( 2.189 -0.910 0.000) 2.371 4.139 ( 3.759 4.231 0.000) 5.660 4.249 ( 1.656 -4.338 0.000) 4.644 5.377 ( 1.524 1.165 0.000) 1.918 5.409 ( 0.984 -1.373 0.000) 1.689 5.463 ( -0.653 2.167 0.000) 2.263 5.507 ( -1.481 -1.523 0.000) 2.124 5.794 ( 3.453 1.324 0.000) 3.698 5.825 ( 3.803 -1.202 0.000) 3.989 6.080 ( -3.172 0.937 0.000) 3.308 6.104 ( -2.793 -0.983 0.000) 2.961 6.473 ( 0.546 0.054 0.000) 0.549 6.474 ( 0.568 -0.065 0.000) 0.571 6.504 ( -0.137 0.128 0.000) 0.188 6.507 ( -0.163 -0.118 0.000) 0.201 7.445 ( 0.851 -0.006 0.000) 0.851 7.453 ( 0.658 -0.556 0.000) 0.861 7.481 ( -0.040 0.506 0.000) 0.507 7.488 ( -0.248 -0.203 0.000) 0.320 10.415 ( 0.077 0.039 0.000) 0.086 10.417 ( 0.054 -0.046 0.000) 0.070 10.423 ( 0.047 0.117 0.000) 0.126 10.426 ( 0.047 -0.111 0.000) 0.120 10.709 ( 0.825 0.173 0.000) 0.843 10.714 ( 0.630 -0.226 0.000) 0.669 10.767 ( 2.085 0.621 0.000) 2.176 10.783 ( -0.801 0.391 0.000) 0.892 10.790 ( 1.465 -1.301 0.000) 1.959 10.792 ( -1.061 -0.338 0.000) 1.114 10.865 ( 1.697 2.119 0.000) 2.715 10.924 ( 2.386 -3.294 0.000) 4.068 11.423 ( 0.074 -0.013 0.000) 0.075 11.429 ( -0.126 -0.481 0.000) 0.497 11.502 ( -4.125 0.394 0.000) 4.143 11.517 ( -4.840 -0.759 0.000) 4.899 11.846 ( 8.033 1.614 0.000) 8.194 11.894 ( 9.152 -2.435 0.000) 9.471 12.070 ( 0.198 1.856 0.000) 1.866 12.111 ( 1.535 -1.548 0.000) 2.180 12.463 ( 1.922 0.981 0.000) 2.158 12.488 ( 1.215 -1.001 0.000) 1.574 12.796 ( -5.129 1.562 0.000) 5.362 12.835 ( -5.996 -1.656 0.000) 6.220 ======================= Grid point 7 (6/48) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 9.466 0.933 0.000) 9.512 0.664 ( -3.682 -7.923 0.000) 8.737 0.916 ( 8.549 3.416 0.000) 9.206 1.007 ( 0.955 -3.040 0.000) 3.187 1.193 ( 22.719 4.936 0.000) 23.249 1.330 ( 17.682 -6.675 0.000) 18.900 1.450 ( 3.200 1.187 0.000) 3.413 1.488 ( 4.255 -2.130 0.000) 4.758 1.675 ( -13.817 4.735 0.000) 14.606 1.678 ( -4.931 2.847 0.000) 5.693 1.713 ( -4.976 -0.276 0.000) 4.984 1.764 ( -14.097 -2.875 0.000) 14.387 2.310 ( 1.760 2.178 0.000) 2.800 2.333 ( -0.424 3.379 0.000) 3.406 2.367 ( 2.537 -2.396 0.000) 3.489 2.413 ( -1.801 -3.101 0.000) 3.586 2.540 ( -1.066 -0.038 0.000) 1.067 2.542 ( -1.306 -0.160 0.000) 1.316 2.611 ( -0.455 0.330 0.000) 0.562 2.617 ( -0.819 -0.109 0.000) 0.826 3.112 ( 4.530 0.269 0.000) 4.538 3.118 ( 4.529 -0.251 0.000) 4.535 3.188 ( -2.912 0.267 0.000) 2.924 3.195 ( -2.889 -0.264 0.000) 2.901 3.515 ( -2.903 1.527 0.000) 3.280 3.517 ( -3.226 1.609 0.000) 3.605 3.589 ( -1.015 -1.448 0.000) 1.769 3.613 ( -3.356 -3.085 0.000) 4.559 4.098 ( 2.184 2.177 0.000) 3.083 4.121 ( 0.177 1.363 0.000) 1.374 4.216 ( 3.346 0.364 0.000) 3.366 4.261 ( -0.797 -2.508 0.000) 2.632 5.412 ( 1.512 0.200 0.000) 1.525 5.426 ( 0.306 -0.891 0.000) 0.942 5.457 ( 0.186 1.135 0.000) 1.150 5.475 ( -1.451 -0.415 0.000) 1.509 5.885 ( 5.088 1.553 0.000) 5.320 5.921 ( 5.150 -1.409 0.000) 5.339 5.992 ( -5.076 1.368 0.000) 5.257 6.025 ( -4.697 -1.311 0.000) 4.876 6.486 ( 0.664 0.070 0.000) 0.667 6.488 ( 0.676 -0.098 0.000) 0.683 6.499 ( -0.401 0.117 0.000) 0.418 6.501 ( -0.438 -0.090 0.000) 0.447 7.461 ( 0.644 0.091 0.000) 0.651 7.466 ( 0.377 -0.272 0.000) 0.465 7.479 ( -0.103 0.134 0.000) 0.169 7.482 ( -0.300 -0.100 0.000) 0.316 10.417 ( 0.073 0.023 0.000) 0.076 10.418 ( 0.035 -0.010 0.000) 0.037 10.424 ( 0.073 0.055 0.000) 0.092 10.426 ( -0.055 -0.069 0.000) 0.088 10.732 ( 1.338 0.059 0.000) 1.339 10.734 ( 1.280 -0.076 0.000) 1.282 10.761 ( -1.319 0.146 0.000) 1.327 10.764 ( -1.538 -0.128 0.000) 1.544 10.809 ( 1.690 0.133 0.000) 1.695 10.820 ( 0.851 -0.670 0.000) 1.083 10.897 ( 1.459 1.357 0.000) 1.993 10.929 ( -1.284 -1.282 0.000) 1.814 11.425 ( 0.194 0.069 0.000) 0.206 11.431 ( 0.207 -0.321 0.000) 0.382 11.442 ( -1.535 0.191 0.000) 1.547 11.449 ( -1.733 -0.466 0.000) 1.795 11.992 ( 5.360 2.352 0.000) 5.854 12.042 ( 2.454 -0.472 0.000) 2.499 12.079 ( 2.094 0.321 0.000) 2.118 12.126 ( -0.596 -2.298 0.000) 2.374 12.533 ( 5.188 0.321 0.000) 5.198 12.542 ( 4.443 -0.419 0.000) 4.463 12.663 ( -7.045 0.674 0.000) 7.077 12.681 ( -8.184 -0.772 0.000) 8.221 ======================= Grid point 15 (7/48) ======================= q-point: ( 0.00 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 0.000 0.000 19.669) 19.669 0.623 ( 0.000 0.000 32.451) 32.451 0.752 ( 0.000 0.000 32.781) 32.781 0.858 ( 0.000 0.000 -4.316) 4.316 1.055 ( 0.000 0.000 19.383) 19.383 1.152 ( 0.000 0.000 38.237) 38.237 1.553 ( 0.000 0.000 16.709) 16.709 1.650 ( 0.000 0.000 -2.395) 2.395 1.753 ( 0.000 0.000 6.821) 6.821 1.766 ( 0.000 0.000 8.681) 8.681 2.149 ( 0.000 0.000 3.947) 3.947 2.184 ( 0.000 0.000 1.221) 1.221 2.194 ( 0.000 0.000 20.067) 20.067 2.236 ( 0.000 0.000 0.216) 0.216 2.350 ( 0.000 0.000 -8.874) 8.874 2.382 ( 0.000 0.000 2.875) 2.875 2.722 ( 0.000 0.000 14.132) 14.132 2.788 ( 0.000 0.000 13.667) 13.667 2.868 ( 0.000 0.000 15.395) 15.395 2.895 ( 0.000 0.000 15.236) 15.236 3.169 ( 0.000 0.000 22.250) 22.250 3.230 ( 0.000 0.000 23.046) 23.046 3.410 ( 0.000 0.000 15.267) 15.267 3.430 ( 0.000 0.000 17.095) 17.095 3.645 ( 0.000 0.000 0.440) 0.440 3.669 ( 0.000 0.000 0.458) 0.458 3.678 ( 0.000 0.000 -0.839) 0.839 3.812 ( 0.000 0.000 0.493) 0.493 3.985 ( 0.000 0.000 -1.026) 1.026 4.023 ( 0.000 0.000 2.848) 2.848 4.100 ( 0.000 0.000 1.954) 1.954 4.274 ( 0.000 0.000 -1.376) 1.376 5.334 ( 0.000 0.000 -0.666) 0.666 5.406 ( 0.000 0.000 -1.048) 1.048 5.408 ( 0.000 0.000 -2.061) 2.061 5.521 ( 0.000 0.000 -2.605) 2.605 5.734 ( 0.000 0.000 -0.746) 0.746 5.786 ( 0.000 0.000 -0.684) 0.684 6.069 ( 0.000 0.000 -3.422) 3.422 6.114 ( 0.000 0.000 -2.983) 2.983 6.485 ( 0.000 0.000 1.776) 1.776 6.486 ( 0.000 0.000 1.688) 1.688 6.508 ( 0.000 0.000 0.444) 0.444 6.515 ( 0.000 0.000 0.423) 0.423 7.346 ( 0.000 0.000 -8.350) 8.350 7.375 ( 0.000 0.000 -8.343) 8.343 7.383 ( 0.000 0.000 -8.024) 8.024 7.413 ( 0.000 0.000 -8.216) 8.216 10.412 ( 0.000 0.000 -0.503) 0.503 10.412 ( 0.000 0.000 -0.251) 0.251 10.421 ( 0.000 0.000 -0.646) 0.646 10.433 ( 0.000 0.000 -0.198) 0.198 10.655 ( 0.000 0.000 -2.702) 2.702 10.681 ( 0.000 0.000 -2.044) 2.044 10.731 ( 0.000 0.000 -0.186) 0.186 10.788 ( 0.000 0.000 -1.313) 1.313 10.843 ( 0.000 0.000 2.021) 2.021 10.860 ( 0.000 0.000 4.850) 4.850 10.884 ( 0.000 0.000 5.232) 5.232 11.025 ( 0.000 0.000 -3.195) 3.195 11.389 ( 0.000 0.000 -3.408) 3.408 11.406 ( 0.000 0.000 -3.623) 3.623 11.534 ( 0.000 0.000 -2.722) 2.722 11.591 ( 0.000 0.000 -4.623) 4.623 11.730 ( 0.000 0.000 1.591) 1.591 11.736 ( 0.000 0.000 -2.231) 2.231 11.998 ( 0.000 0.000 -6.232) 6.232 12.026 ( 0.000 0.000 -6.748) 6.748 12.361 ( 0.000 0.000 -5.760) 5.760 12.428 ( 0.000 0.000 -6.058) 6.058 12.766 ( 0.000 0.000 -6.171) 6.171 12.853 ( 0.000 0.000 -7.290) 7.290 ======================= Grid point 16 (8/48) ======================= q-point: ( 0.20 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 5.709 0.000 11.137) 12.515 0.384 ( -3.736 0.000 28.486) 28.730 0.908 ( 5.468 0.000 13.813) 14.856 0.916 ( 4.570 0.000 3.072) 5.507 1.163 ( 10.585 0.000 21.090) 23.597 1.356 ( 10.711 0.000 26.705) 28.773 1.545 ( -6.439 0.000 2.343) 6.852 1.655 ( 9.910 0.000 24.241) 26.188 1.693 ( -7.370 0.000 1.136) 7.457 1.725 ( -4.520 0.000 2.036) 4.957 2.044 ( -5.952 0.000 7.711) 9.741 2.178 ( -4.352 0.000 15.352) 15.957 2.216 ( 3.047 0.000 0.489) 3.086 2.302 ( 4.191 0.000 -0.960) 4.300 2.331 ( -1.373 0.000 0.374) 1.423 2.397 ( 1.955 0.000 3.872) 4.337 2.728 ( 0.506 0.000 15.220) 15.229 2.794 ( 0.725 0.000 14.817) 14.835 2.876 ( -1.786 0.000 18.489) 18.575 2.889 ( 0.387 0.000 19.278) 19.282 3.195 ( 2.701 0.000 18.328) 18.526 3.242 ( 1.527 0.000 20.516) 20.572 3.397 ( -1.303 0.000 15.247) 15.302 3.420 ( -1.081 0.000 17.250) 17.284 3.587 ( -4.626 0.000 0.515) 4.654 3.596 ( -5.624 0.000 0.596) 5.656 3.649 ( -2.354 0.000 -0.030) 2.355 3.766 ( -4.748 0.000 0.142) 4.750 4.024 ( 2.797 0.000 -0.822) 2.915 4.056 ( 2.259 0.000 1.861) 2.927 4.141 ( 3.681 0.000 1.639) 4.029 4.287 ( 0.875 0.000 -1.379) 1.633 5.354 ( 1.780 0.000 -0.979) 2.031 5.409 ( 0.095 0.000 -2.158) 2.160 5.413 ( 0.570 0.000 -1.334) 1.451 5.501 ( -1.722 0.000 -2.313) 2.884 5.767 ( 2.976 0.000 -1.020) 3.146 5.828 ( 3.725 0.000 -1.047) 3.869 6.036 ( -3.142 0.000 -3.274) 4.537 6.089 ( -2.428 0.000 -2.794) 3.701 6.489 ( 0.353 0.000 1.598) 1.636 6.491 ( 0.405 0.000 1.512) 1.565 6.508 ( -0.030 0.000 0.526) 0.527 6.513 ( -0.130 0.000 0.476) 0.494 7.361 ( 0.860 0.000 -8.809) 8.851 7.382 ( 0.619 0.000 -8.384) 8.407 7.386 ( 0.239 0.000 -8.079) 8.082 7.409 ( -0.361 0.000 -8.246) 8.253 10.414 ( 0.155 0.000 -0.217) 0.266 10.415 ( 0.211 0.000 -0.297) 0.365 10.424 ( 0.250 0.000 -0.345) 0.426 10.426 ( -0.328 0.000 0.134) 0.354 10.659 ( 0.519 0.000 -3.135) 3.177 10.683 ( 0.206 0.000 -2.350) 2.359 10.713 ( -0.906 0.000 -2.072) 2.261 10.750 ( -2.072 0.000 -2.132) 2.973 10.864 ( 2.176 0.000 4.059) 4.606 10.876 ( 1.439 0.000 5.219) 5.413 10.902 ( 1.639 0.000 5.273) 5.521 11.041 ( -0.092 0.000 1.841) 1.843 11.390 ( -0.026 0.000 -3.722) 3.723 11.402 ( -0.279 0.000 -3.498) 3.510 11.468 ( -4.217 0.000 -3.477) 5.465 11.496 ( -5.126 0.000 -2.739) 5.812 11.806 ( 5.899 0.000 -2.281) 6.325 11.882 ( 8.370 0.000 -4.903) 9.700 11.980 ( -0.857 0.000 -6.333) 6.391 12.058 ( 1.822 0.000 -7.141) 7.370 12.391 ( 2.635 0.000 -5.744) 6.319 12.439 ( 1.305 0.000 -5.701) 5.849 12.718 ( -4.392 0.000 -5.804) 7.278 12.788 ( -5.960 0.000 -6.775) 9.024 ======================= Grid point 17 (9/48) ======================= q-point: ( 0.40 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 10.024 0.000 3.514) 10.623 0.551 ( 8.060 0.000 3.272) 8.699 1.020 ( 5.357 0.000 9.788) 11.158 1.060 ( 5.361 0.000 6.829) 8.682 1.281 ( 3.100 0.000 1.639) 3.507 1.349 ( -0.087 0.000 0.705) 0.710 1.445 ( -14.150 0.000 -5.547) 15.198 1.553 ( -11.858 0.000 -4.011) 12.518 1.707 ( 15.112 0.000 27.404) 31.295 1.897 ( 10.503 0.000 22.957) 25.246 1.936 ( -6.666 0.000 16.458) 17.757 2.061 ( -6.219 0.000 15.152) 16.379 2.277 ( 1.993 0.000 1.305) 2.382 2.302 ( -1.296 0.000 5.267) 5.424 2.376 ( 3.248 0.000 1.410) 3.541 2.422 ( -0.456 0.000 5.150) 5.170 2.753 ( 2.176 0.000 18.264) 18.393 2.814 ( -3.410 0.000 21.286) 21.557 2.821 ( 1.892 0.000 18.364) 18.461 2.869 ( -2.391 0.000 21.756) 21.887 3.274 ( 4.443 0.000 15.053) 15.695 3.301 ( 3.962 0.000 17.486) 17.929 3.354 ( -3.016 0.000 15.219) 15.515 3.379 ( -3.040 0.000 17.693) 17.952 3.497 ( -2.776 0.000 0.556) 2.832 3.501 ( -2.847 0.000 0.721) 2.937 3.613 ( -0.312 0.000 0.251) 0.400 3.658 ( -4.538 0.000 0.081) 4.538 4.074 ( 1.747 0.000 0.056) 1.748 4.087 ( 0.499 0.000 0.866) 1.000 4.226 ( 3.960 0.000 0.543) 3.997 4.284 ( -1.467 0.000 -0.687) 1.620 5.397 ( 1.941 0.000 -1.777) 2.632 5.412 ( 0.098 0.000 -2.289) 2.291 5.425 ( 0.724 0.000 -1.623) 1.777 5.459 ( -2.217 0.000 -1.826) 2.872 5.848 ( 4.701 0.000 -1.694) 4.997 5.921 ( 4.944 0.000 -1.673) 5.220 5.950 ( -4.926 0.000 -2.529) 5.538 6.018 ( -4.267 0.000 -2.298) 4.846 6.498 ( 0.460 0.000 1.216) 1.300 6.500 ( 0.480 0.000 1.054) 1.158 6.506 ( -0.244 0.000 0.813) 0.849 6.509 ( -0.320 0.000 0.656) 0.730 7.377 ( 0.725 0.000 -8.458) 8.489 7.388 ( -0.239 0.000 -8.217) 8.221 7.394 ( 0.455 0.000 -8.401) 8.413 7.401 ( -0.329 0.000 -8.330) 8.337 10.418 ( 0.156 0.000 -0.015) 0.157 10.418 ( 0.098 0.000 -0.015) 0.099 10.423 ( 0.039 0.000 -0.099) 0.106 10.426 ( -0.121 0.000 -0.102) 0.158 10.680 ( 1.445 0.000 -3.553) 3.835 10.690 ( 0.499 0.000 -2.997) 3.038 10.700 ( -0.531 0.000 -3.348) 3.390 10.714 ( -1.649 0.000 -3.299) 3.689 10.902 ( 1.084 0.000 5.798) 5.898 10.904 ( 0.845 0.000 5.688) 5.751 10.950 ( 2.992 0.000 5.603) 6.352 11.012 ( -2.576 0.000 4.923) 5.556 11.388 ( 0.040 0.000 -4.003) 4.004 11.400 ( 0.233 0.000 -3.495) 3.503 11.404 ( -1.791 0.000 -4.015) 4.397 11.421 ( -2.117 0.000 -3.077) 3.735 11.913 ( 3.936 0.000 -5.201) 6.523 11.963 ( -1.226 0.000 -6.383) 6.500 12.026 ( 4.969 0.000 -7.171) 8.724 12.078 ( -0.341 0.000 -7.710) 7.718 12.477 ( 5.913 0.000 -4.999) 7.743 12.494 ( 4.276 0.000 -5.072) 6.634 12.604 ( -6.183 0.000 -5.023) 7.966 12.633 ( -8.327 0.000 -5.682) 10.081 ======================= Grid point 20 (10/48) ======================= q-point: ( 0.00 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 9.866 10.323) 14.279 0.685 ( 0.000 -3.801 12.567) 13.129 0.745 ( 0.000 -1.091 15.673) 15.711 0.797 ( 0.000 1.088 25.514) 25.537 1.074 ( 0.000 1.166 24.421) 24.449 1.110 ( 0.000 -2.464 37.805) 37.885 1.563 ( 0.000 0.874 11.655) 11.687 1.604 ( 0.000 -2.793 1.460) 3.151 1.764 ( 0.000 0.444 7.067) 7.081 1.767 ( 0.000 0.040 8.156) 8.156 2.144 ( 0.000 0.543 2.493) 2.552 2.180 ( 0.000 -2.223 7.484) 7.807 2.223 ( 0.000 1.784 7.769) 7.971 2.230 ( 0.000 0.815 10.879) 10.909 2.361 ( 0.000 0.539 -7.453) 7.472 2.377 ( 0.000 -0.812 -1.494) 1.700 2.737 ( 0.000 1.241 13.967) 14.022 2.769 ( 0.000 -1.414 13.721) 13.793 2.876 ( 0.000 0.544 15.432) 15.441 2.889 ( 0.000 -0.520 15.345) 15.354 3.185 ( 0.000 1.212 22.284) 22.317 3.214 ( 0.000 -1.238 22.676) 22.710 3.415 ( 0.000 0.362 15.727) 15.731 3.424 ( 0.000 -0.434 16.622) 16.627 3.650 ( 0.000 0.372 -0.040) 0.374 3.660 ( 0.000 -0.468 -0.406) 0.620 3.707 ( 0.000 2.144 0.194) 2.153 3.768 ( 0.000 -3.001 0.499) 3.043 4.025 ( 0.000 2.773 0.483) 2.815 4.079 ( 0.000 -1.815 1.734) 2.510 4.090 ( 0.000 5.201 1.052) 5.306 4.214 ( 0.000 -4.884 -0.802) 4.950 5.352 ( 0.000 1.444 -0.747) 1.626 5.387 ( 0.000 -1.428 -0.929) 1.704 5.446 ( 0.000 2.516 -2.589) 3.610 5.499 ( 0.000 -1.892 -2.599) 3.215 5.747 ( 0.000 1.067 -0.744) 1.300 5.774 ( 0.000 -1.055 -0.755) 1.297 6.080 ( 0.000 0.921 -3.325) 3.450 6.103 ( 0.000 -0.914 -3.108) 3.239 6.485 ( 0.000 0.009 1.758) 1.758 6.486 ( 0.000 -0.035 1.704) 1.705 6.510 ( 0.000 0.140 0.446) 0.468 6.513 ( 0.000 -0.125 0.434) 0.452 7.350 ( 0.000 0.378 -8.344) 8.352 7.362 ( 0.000 -0.660 -8.341) 8.367 7.399 ( 0.000 0.687 -8.269) 8.297 7.410 ( 0.000 -0.300 -8.225) 8.230 10.413 ( 0.000 0.049 -0.480) 0.483 10.413 ( 0.000 0.040 -0.308) 0.310 10.421 ( 0.000 0.075 -0.432) 0.438 10.426 ( 0.000 -0.359 0.024) 0.359 10.659 ( 0.000 0.290 -2.588) 2.604 10.669 ( 0.000 -0.668 -2.185) 2.285 10.742 ( 0.000 0.985 -0.030) 0.986 10.770 ( 0.000 -1.308 -0.547) 1.418 10.841 ( 0.000 0.104 2.502) 2.504 10.852 ( 0.000 -0.733 3.887) 3.956 10.900 ( 0.000 0.968 4.484) 4.587 10.931 ( 0.000 -2.840 3.909) 4.831 11.392 ( 0.000 0.168 -3.348) 3.352 11.399 ( 0.000 -0.452 -3.434) 3.463 11.549 ( 0.000 1.223 -3.232) 3.455 11.578 ( 0.000 -1.077 -4.107) 4.246 11.724 ( 0.000 -0.059 0.424) 0.428 11.729 ( 0.000 -0.450 -1.394) 1.465 12.006 ( 0.000 0.574 -6.442) 6.468 12.020 ( 0.000 -0.558 -6.690) 6.713 12.381 ( 0.000 1.476 -5.883) 6.066 12.413 ( 0.000 -1.202 -6.043) 6.162 12.787 ( 0.000 1.726 -6.432) 6.660 12.830 ( 0.000 -1.799 -7.002) 7.230 ======================= Grid point 21 (11/48) ======================= q-point: ( 0.20 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 3.909 11.047 8.969) 14.757 0.546 ( -0.573 11.434 19.990) 23.036 0.778 ( 6.321 -10.222 4.027) 12.675 0.802 ( 0.227 -9.424 16.031) 18.597 1.231 ( 9.459 4.837 19.175) 21.922 1.328 ( 9.334 -2.988 22.246) 24.309 1.538 ( -1.912 1.177 9.096) 9.369 1.600 ( 4.133 -3.465 18.334) 19.111 1.727 ( -3.398 1.284 4.071) 5.456 1.736 ( -3.497 0.386 2.513) 4.324 2.092 ( -5.761 3.450 9.638) 11.746 2.158 ( -5.037 -1.945 13.498) 14.538 2.222 ( 3.309 0.879 -0.179) 3.429 2.263 ( 4.200 -2.496 -0.472) 4.908 2.354 ( -0.400 1.741 1.626) 2.415 2.390 ( 1.017 -1.027 3.473) 3.762 2.741 ( 0.349 1.122 15.129) 15.174 2.773 ( 0.274 -1.524 15.024) 15.103 2.882 ( -0.797 0.406 18.552) 18.574 2.889 ( 0.082 -0.128 19.031) 19.032 3.206 ( 2.344 0.894 18.765) 18.932 3.229 ( 1.777 -1.003 19.813) 19.918 3.402 ( -1.257 0.406 15.760) 15.815 3.413 ( -1.143 -0.512 16.719) 16.765 3.601 ( -3.952 1.250 0.256) 4.153 3.630 ( -3.896 1.920 0.369) 4.359 3.633 ( -4.407 -0.332 0.511) 4.449 3.711 ( -4.870 -3.819 0.605) 6.218 4.053 ( 2.365 2.498 0.648) 3.500 4.101 ( 1.679 -0.169 0.987) 1.955 4.141 ( 3.809 2.883 0.628) 4.818 4.238 ( 1.689 -3.999 -0.907) 4.435 5.367 ( 1.299 1.119 -1.015) 1.993 5.397 ( 0.771 -1.279 -1.181) 1.904 5.439 ( -0.507 2.126 -2.387) 3.237 5.483 ( -1.324 -1.570 -2.376) 3.141 5.783 ( 3.204 1.299 -1.059) 3.616 5.814 ( 3.562 -1.206 -1.088) 3.915 6.049 ( -2.942 1.059 -3.118) 4.415 6.075 ( -2.586 -1.068 -2.898) 4.028 6.489 ( 0.370 0.027 1.571) 1.614 6.490 ( 0.394 -0.048 1.527) 1.577 6.510 ( -0.056 0.116 0.518) 0.533 6.512 ( -0.106 -0.102 0.491) 0.513 7.361 ( 0.842 0.172 -8.471) 8.515 7.370 ( 0.683 -0.572 -8.351) 8.398 7.399 ( -0.017 0.520 -8.252) 8.269 7.407 ( -0.275 -0.212 -8.248) 8.255 10.415 ( 0.143 0.074 -0.181) 0.242 10.416 ( 0.197 0.036 -0.216) 0.295 10.423 ( 0.124 -0.064 -0.251) 0.288 10.424 ( -0.040 -0.110 -0.058) 0.131 10.662 ( 0.500 0.297 -3.009) 3.064 10.673 ( 0.375 -0.587 -2.638) 2.729 10.726 ( -1.053 0.860 -2.034) 2.447 10.743 ( -1.649 -0.582 -2.126) 2.753 10.861 ( 1.698 0.028 4.547) 4.854 10.870 ( 1.491 -0.642 5.172) 5.420 10.925 ( 2.209 1.978 4.560) 5.439 10.984 ( 2.395 -3.301 3.620) 5.453 11.389 ( -0.150 0.093 -3.505) 3.510 11.396 ( -0.216 -0.439 -3.469) 3.503 11.476 ( -4.504 0.653 -2.865) 5.378 11.490 ( -4.972 -0.501 -2.658) 5.660 11.818 ( 6.586 1.133 -2.839) 7.261 11.854 ( 7.823 -1.866 -3.998) 8.981 12.003 ( 0.037 1.661 -6.683) 6.886 12.041 ( 1.280 -1.432 -7.051) 7.308 12.403 ( 2.226 1.013 -5.613) 6.123 12.428 ( 1.558 -0.957 -5.687) 5.973 12.735 ( -4.782 1.376 -6.034) 7.821 12.770 ( -5.576 -1.448 -6.516) 8.698 ======================= Grid point 22 (12/48) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 7.893 7.442 11.209) 15.599 0.692 ( 1.472 6.987 5.485) 9.004 0.874 ( 9.736 -8.648 7.711) 15.134 0.954 ( 5.723 -8.330 4.348) 11.002 1.291 ( -1.068 0.871 -1.166) 1.805 1.320 ( -2.335 -1.687 -1.588) 3.290 1.496 ( -8.712 2.867 -0.894) 9.215 1.541 ( -7.895 -1.144 1.534) 8.124 1.769 ( 11.346 4.081 22.603) 25.618 1.848 ( 8.938 -2.880 21.601) 23.554 1.989 ( -4.405 2.886 17.033) 17.828 2.042 ( -5.684 -1.664 15.811) 16.884 2.295 ( 2.531 1.594 1.041) 3.167 2.325 ( -0.055 1.150 4.532) 4.676 2.352 ( 1.783 -1.046 1.557) 2.588 2.393 ( -1.077 -2.354 4.984) 5.616 2.753 ( 0.853 0.225 18.654) 18.675 2.772 ( -0.664 -1.557 19.278) 19.352 2.860 ( -0.325 1.397 20.584) 20.634 2.874 ( -1.226 0.099 21.296) 21.332 3.278 ( 4.187 0.397 15.339) 15.906 3.291 ( 3.884 -0.705 16.418) 16.886 3.360 ( -2.855 0.493 16.051) 16.310 3.373 ( -2.922 -0.515 17.177) 17.431 3.522 ( -2.788 1.722 1.036) 3.437 3.524 ( -3.279 1.972 1.068) 3.973 3.589 ( -0.983 -1.567 0.171) 1.858 3.613 ( -3.520 -3.123 0.214) 4.711 4.102 ( 2.024 2.235 0.504) 3.057 4.124 ( 0.112 1.466 0.406) 1.526 4.216 ( 3.099 -0.032 0.192) 3.106 4.255 ( -0.450 -2.363 -0.522) 2.461 5.396 ( 1.302 0.286 -1.521) 2.022 5.410 ( 0.160 -0.692 -1.608) 1.758 5.434 ( 0.292 1.023 -2.229) 2.470 5.454 ( -1.399 -0.575 -2.132) 2.614 5.867 ( 4.746 1.548 -1.710) 5.277 5.904 ( 4.852 -1.429 -1.702) 5.336 5.967 ( -4.712 1.421 -2.471) 5.507 6.002 ( -4.391 -1.362 -2.356) 5.166 6.498 ( 0.462 0.041 1.182) 1.269 6.500 ( 0.464 -0.061 1.106) 1.201 6.507 ( -0.253 0.073 0.758) 0.803 6.508 ( -0.298 -0.061 0.684) 0.749 7.378 ( 0.736 0.148 -8.381) 8.415 7.384 ( 0.419 -0.310 -8.307) 8.324 7.397 ( -0.171 0.151 -8.334) 8.337 7.400 ( -0.348 -0.099 -8.327) 8.335 10.418 ( 0.114 0.018 -0.037) 0.121 10.418 ( 0.049 -0.024 0.013) 0.056 10.424 ( 0.065 0.063 -0.115) 0.147 10.425 ( -0.041 -0.065 -0.095) 0.122 10.682 ( 1.287 0.124 -3.425) 3.661 10.686 ( 0.863 -0.239 -3.185) 3.309 10.706 ( -0.969 0.339 -3.260) 3.417 10.712 ( -1.482 -0.175 -3.271) 3.595 10.896 ( 1.405 -0.057 5.835) 6.002 10.902 ( 1.058 -0.383 5.889) 5.996 10.965 ( 1.622 1.237 5.309) 5.687 10.996 ( -0.987 -1.262 5.031) 5.280 11.389 ( 0.160 0.109 -3.843) 3.848 11.394 ( 0.030 -0.337 -3.701) 3.716 11.409 ( -1.695 0.315 -3.484) 3.887 11.417 ( -2.034 -0.328 -3.092) 3.716 11.936 ( 4.335 1.980 -5.667) 7.404 11.978 ( 1.828 -0.239 -6.471) 6.728 12.010 ( 1.982 0.202 -6.944) 7.224 12.052 ( -0.597 -2.077 -7.450) 7.757 12.480 ( 5.477 0.300 -5.001) 7.423 12.489 ( 4.638 -0.384 -5.051) 6.868 12.610 ( -6.711 0.551 -5.172) 8.491 12.625 ( -7.785 -0.628 -5.497) 9.551 ======================= Grid point 30 (13/48) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 0.000 0.000 22.786) 22.786 0.937 ( 0.000 0.000 12.652) 12.652 1.237 ( 0.000 0.000 29.796) 29.796 1.324 ( 0.000 0.000 26.616) 26.616 1.337 ( 0.000 0.000 12.332) 12.332 1.630 ( 0.000 0.000 2.305) 2.305 1.942 ( 0.000 0.000 12.024) 12.024 1.959 ( 0.000 0.000 39.972) 39.972 1.990 ( 0.000 0.000 13.358) 13.358 2.010 ( 0.000 0.000 21.164) 21.164 2.137 ( 0.000 0.000 -1.733) 1.733 2.195 ( 0.000 0.000 -5.590) 5.590 2.234 ( 0.000 0.000 4.634) 4.634 2.298 ( 0.000 0.000 10.976) 10.976 2.607 ( 0.000 0.000 14.512) 14.512 2.631 ( 0.000 0.000 21.593) 21.593 3.061 ( 0.000 0.000 18.815) 18.815 3.118 ( 0.000 0.000 18.814) 18.814 3.212 ( 0.000 0.000 18.339) 18.339 3.227 ( 0.000 0.000 16.326) 16.326 3.625 ( 0.000 0.000 13.276) 13.276 3.633 ( 0.000 0.000 7.009) 7.009 3.667 ( 0.000 0.000 1.383) 1.383 3.692 ( 0.000 0.000 12.037) 12.037 3.733 ( 0.000 0.000 11.814) 11.814 3.753 ( 0.000 0.000 20.791) 20.791 3.828 ( 0.000 0.000 18.476) 18.476 3.839 ( 0.000 0.000 3.033) 3.033 4.002 ( 0.000 0.000 7.111) 7.111 4.121 ( 0.000 0.000 7.842) 7.842 4.168 ( 0.000 0.000 5.345) 5.345 4.259 ( 0.000 0.000 1.602) 1.602 5.320 ( 0.000 0.000 -0.546) 0.546 5.355 ( 0.000 0.000 -3.136) 3.136 5.383 ( 0.000 0.000 -1.114) 1.114 5.454 ( 0.000 0.000 -3.984) 3.984 5.721 ( 0.000 0.000 -0.339) 0.339 5.774 ( 0.000 0.000 -0.216) 0.216 5.976 ( 0.000 0.000 -5.918) 5.918 6.034 ( 0.000 0.000 -5.110) 5.110 6.519 ( 0.000 0.000 0.579) 0.579 6.525 ( 0.000 0.000 0.518) 0.518 6.527 ( 0.000 0.000 2.296) 2.296 6.527 ( 0.000 0.000 2.367) 2.367 7.117 ( 0.000 0.000 -14.690) 14.690 7.146 ( 0.000 0.000 -14.815) 14.815 7.163 ( 0.000 0.000 -14.300) 14.300 7.186 ( 0.000 0.000 -14.772) 14.772 10.398 ( 0.000 0.000 -0.876) 0.876 10.400 ( 0.000 0.000 -1.423) 1.423 10.402 ( 0.000 0.000 -0.851) 0.851 10.426 ( 0.000 0.000 -0.559) 0.559 10.617 ( 0.000 0.000 -1.266) 1.266 10.648 ( 0.000 0.000 -1.346) 1.346 10.716 ( 0.000 0.000 -1.714) 1.714 10.751 ( 0.000 0.000 -2.712) 2.712 10.884 ( 0.000 0.000 2.050) 2.050 10.961 ( 0.000 0.000 -2.920) 2.920 10.964 ( 0.000 0.000 5.557) 5.557 10.991 ( 0.000 0.000 5.499) 5.499 11.286 ( 0.000 0.000 -7.336) 7.336 11.301 ( 0.000 0.000 -7.147) 7.147 11.423 ( 0.000 0.000 -8.424) 8.424 11.453 ( 0.000 0.000 -8.933) 8.933 11.677 ( 0.000 0.000 -5.237) 5.237 11.727 ( 0.000 0.000 -4.050) 4.050 11.833 ( 0.000 0.000 -10.308) 10.308 11.850 ( 0.000 0.000 -10.788) 10.788 12.245 ( 0.000 0.000 -4.441) 4.441 12.310 ( 0.000 0.000 -4.091) 4.091 12.604 ( 0.000 0.000 -10.070) 10.070 12.661 ( 0.000 0.000 -11.837) 11.837 ======================= Grid point 31 (14/48) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 0.765 0.000 22.044) 22.057 1.010 ( -11.097 0.000 32.225) 34.082 1.096 ( 10.280 0.000 14.413) 17.704 1.253 ( -2.092 0.000 16.970) 17.099 1.411 ( -2.523 0.000 12.588) 12.838 1.577 ( -4.480 0.000 7.073) 8.373 1.760 ( -15.927 0.000 5.248) 16.769 1.816 ( -11.215 0.000 6.342) 12.884 2.051 ( 8.904 0.000 32.327) 33.530 2.108 ( 3.999 0.000 11.131) 11.828 2.129 ( 0.133 0.000 4.465) 4.467 2.279 ( 1.083 0.000 2.029) 2.300 2.289 ( 5.225 0.000 8.165) 9.693 2.407 ( 10.213 0.000 19.998) 22.455 2.592 ( 1.134 0.000 18.506) 18.540 2.679 ( 2.134 0.000 19.061) 19.180 3.078 ( 1.726 0.000 18.555) 18.635 3.143 ( 2.600 0.000 19.214) 19.389 3.235 ( 1.851 0.000 16.617) 16.720 3.279 ( 3.484 0.000 18.092) 18.424 3.569 ( -2.788 0.000 9.052) 9.471 3.604 ( -4.235 0.000 2.802) 5.078 3.624 ( -2.156 0.000 10.272) 10.495 3.680 ( -1.661 0.000 13.424) 13.526 3.734 ( -0.768 0.000 21.257) 21.271 3.737 ( -0.837 0.000 11.824) 11.854 3.784 ( -3.690 0.000 8.567) 9.327 3.828 ( -1.552 0.000 16.918) 16.989 4.036 ( 2.831 0.000 4.839) 5.607 4.128 ( 0.541 0.000 6.201) 6.225 4.202 ( 2.781 0.000 5.228) 5.921 4.271 ( 0.950 0.000 1.078) 1.437 5.332 ( 0.977 0.000 -1.113) 1.481 5.353 ( -0.080 0.000 -3.246) 3.247 5.383 ( 0.054 0.000 -1.458) 1.459 5.443 ( -1.079 0.000 -3.443) 3.609 5.745 ( 2.231 0.000 -0.923) 2.414 5.805 ( 2.833 0.000 -0.985) 3.000 5.950 ( -2.418 0.000 -5.382) 5.900 6.013 ( -1.950 0.000 -4.779) 5.162 6.520 ( 0.104 0.000 0.594) 0.603 6.525 ( 0.059 0.000 0.669) 0.671 6.527 ( -0.003 0.000 2.110) 2.110 6.527 ( -0.040 0.000 2.041) 2.042 7.128 ( 0.848 0.000 -14.812) 14.836 7.152 ( 0.554 0.000 -14.865) 14.875 7.164 ( 0.095 0.000 -14.406) 14.406 7.182 ( -0.395 0.000 -14.760) 14.765 10.404 ( 0.550 0.000 -0.835) 1.000 10.405 ( 0.287 0.000 -0.748) 0.801 10.412 ( 0.837 0.000 -0.884) 1.217 10.422 ( -0.252 0.000 -0.487) 0.548 10.612 ( -0.260 0.000 -1.758) 1.777 10.643 ( -0.415 0.000 -1.772) 1.820 10.678 ( -2.236 0.000 -1.883) 2.923 10.707 ( -3.001 0.000 -2.516) 3.917 10.928 ( 3.870 0.000 2.322) 4.513 10.985 ( 1.724 0.000 5.628) 5.886 11.011 ( 1.918 0.000 5.651) 5.967 11.032 ( 4.146 0.000 -2.089) 4.643 11.280 ( -0.533 0.000 -7.622) 7.641 11.300 ( -0.016 0.000 -6.923) 6.923 11.371 ( -3.930 0.000 -6.661) 7.734 11.417 ( -3.213 0.000 -5.589) 6.447 11.720 ( 2.768 0.000 -7.718) 8.199 11.755 ( 2.933 0.000 -8.453) 8.947 11.813 ( -1.127 0.000 -10.387) 10.448 11.869 ( 0.868 0.000 -11.695) 11.727 12.275 ( 2.833 0.000 -4.885) 5.647 12.327 ( 1.734 0.000 -4.205) 4.549 12.567 ( -3.401 0.000 -9.325) 9.926 12.612 ( -4.572 0.000 -10.784) 11.713 ======================= Grid point 32 (15/48) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 7.747 0.000 21.388) 22.747 0.905 ( -0.676 0.000 27.029) 27.037 1.285 ( 7.024 0.000 15.641) 17.146 1.290 ( 3.125 0.000 14.084) 14.427 1.322 ( 0.270 0.000 4.391) 4.400 1.439 ( -12.680 0.000 5.590) 13.857 1.468 ( -5.634 0.000 12.030) 13.284 1.550 ( -13.188 0.000 3.486) 13.641 2.122 ( 0.421 0.000 7.372) 7.384 2.126 ( -0.218 0.000 5.717) 5.721 2.221 ( 3.723 0.000 10.931) 11.547 2.261 ( -1.379 0.000 6.180) 6.332 2.436 ( 8.773 0.000 19.639) 21.509 2.581 ( -3.997 0.000 20.849) 21.229 2.621 ( 8.136 0.000 22.666) 24.082 2.704 ( -0.358 0.000 19.776) 19.779 3.139 ( 4.234 0.000 18.246) 18.731 3.228 ( -3.255 0.000 16.982) 17.291 3.231 ( 5.543 0.000 20.957) 21.677 3.316 ( -1.158 0.000 20.948) 20.980 3.536 ( -1.801 0.000 4.947) 5.265 3.550 ( -2.466 0.000 7.073) 7.491 3.573 ( 2.432 0.000 6.939) 7.353 3.667 ( 1.145 0.000 18.344) 18.380 3.674 ( -5.454 0.000 3.278) 6.363 3.711 ( -2.584 0.000 18.019) 18.203 3.738 ( 1.086 0.000 19.515) 19.545 3.780 ( -2.728 0.000 20.820) 20.998 4.096 ( 2.590 0.000 3.629) 4.459 4.130 ( -0.630 0.000 4.429) 4.474 4.258 ( 2.226 0.000 3.489) 4.138 4.283 ( -0.141 0.000 1.509) 1.516 5.351 ( 0.608 0.000 -2.605) 2.675 5.354 ( 0.115 0.000 -3.338) 3.340 5.389 ( 0.741 0.000 -1.780) 1.928 5.414 ( -1.507 0.000 -2.468) 2.892 5.806 ( 3.582 0.000 -2.309) 4.262 5.879 ( 3.966 0.000 -2.477) 4.676 5.884 ( -3.767 0.000 -3.976) 5.477 5.957 ( -3.443 0.000 -3.845) 5.161 6.523 ( 0.153 0.000 0.812) 0.826 6.526 ( -0.114 0.000 1.375) 1.379 6.526 ( 0.045 0.000 1.061) 1.062 6.527 ( -0.005 0.000 1.603) 1.603 7.147 ( 0.944 0.000 -14.762) 14.792 7.162 ( -0.427 0.000 -14.622) 14.628 7.164 ( 0.505 0.000 -14.880) 14.889 7.173 ( -0.419 0.000 -14.776) 14.782 10.414 ( 0.510 0.000 -0.431) 0.667 10.414 ( 0.319 0.000 -0.473) 0.570 10.418 ( -0.130 0.000 -0.432) 0.451 10.422 ( -0.052 0.000 -0.345) 0.349 10.619 ( 1.150 0.000 -2.696) 2.931 10.638 ( 0.051 0.000 -2.398) 2.398 10.647 ( -0.903 0.000 -2.462) 2.622 10.655 ( -2.108 0.000 -2.783) 3.491 11.000 ( 2.471 0.000 3.699) 4.449 11.016 ( 0.821 0.000 5.383) 5.446 11.060 ( 2.376 0.000 5.121) 5.646 11.084 ( 0.591 0.000 1.619) 1.724 11.271 ( -0.052 0.000 -7.837) 7.838 11.295 ( -2.744 0.000 -6.269) 6.844 11.307 ( 0.912 0.000 -5.936) 6.006 11.347 ( -3.007 0.000 -4.398) 5.328 11.763 ( 1.647 0.000 -10.215) 10.347 11.791 ( -1.120 0.000 -10.909) 10.966 11.829 ( 3.274 0.000 -12.767) 13.180 11.871 ( -0.832 0.000 -12.944) 12.971 12.361 ( 5.410 0.000 -6.232) 8.253 12.385 ( 3.943 0.000 -5.080) 6.431 12.477 ( -5.050 0.000 -7.693) 9.202 12.492 ( -6.469 0.000 -8.028) 10.311 ======================= Grid point 35 (16/48) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 0.000 1.839 20.658) 20.740 0.858 ( 0.000 -5.573 15.258) 16.243 1.271 ( 0.000 2.132 26.251) 26.337 1.312 ( 0.000 -1.247 25.375) 25.406 1.416 ( 0.000 6.685 13.662) 15.210 1.574 ( 0.000 -5.643 7.899) 9.708 1.902 ( 0.000 -0.201 23.111) 23.112 1.942 ( 0.000 -2.940 16.741) 16.998 1.977 ( 0.000 0.646 15.376) 15.389 1.994 ( 0.000 -0.897 14.134) 14.162 2.184 ( 0.000 2.932 9.715) 10.148 2.233 ( 0.000 0.111 7.351) 7.352 2.269 ( 0.000 2.052 1.134) 2.345 2.284 ( 0.000 -0.139 3.332) 3.335 2.605 ( 0.000 0.005 16.617) 16.617 2.616 ( 0.000 -0.936 20.400) 20.421 3.070 ( 0.000 0.861 18.476) 18.496 3.098 ( 0.000 -1.430 18.433) 18.489 3.222 ( 0.000 0.594 18.321) 18.331 3.229 ( 0.000 0.006 17.286) 17.286 3.642 ( 0.000 0.774 6.140) 6.188 3.648 ( 0.000 1.779 8.691) 8.871 3.664 ( 0.000 -0.377 12.349) 12.355 3.709 ( 0.000 1.789 7.295) 7.511 3.710 ( 0.000 -2.820 18.368) 18.583 3.743 ( 0.000 -0.090 12.544) 12.544 3.806 ( 0.000 -1.616 5.978) 6.192 3.812 ( 0.000 -1.185 16.060) 16.104 4.056 ( 0.000 3.912 6.303) 7.418 4.137 ( 0.000 -2.724 5.214) 5.883 4.161 ( 0.000 2.857 6.686) 7.270 4.226 ( 0.000 -2.620 3.690) 4.525 5.336 ( 0.000 1.269 -0.678) 1.439 5.367 ( 0.000 -1.205 -0.934) 1.525 5.384 ( 0.000 2.171 -3.544) 4.156 5.433 ( 0.000 -1.802 -3.891) 4.288 5.734 ( 0.000 1.087 -0.311) 1.130 5.761 ( 0.000 -1.091 -0.258) 1.121 5.990 ( 0.000 1.171 -5.709) 5.828 6.019 ( 0.000 -1.178 -5.300) 5.430 6.520 ( 0.000 0.106 0.639) 0.647 6.523 ( 0.000 -0.126 0.682) 0.694 6.527 ( 0.000 0.018 2.242) 2.242 6.528 ( 0.000 -0.005 2.205) 2.205 7.122 ( 0.000 0.392 -14.682) 14.687 7.134 ( 0.000 -0.670 -14.685) 14.700 7.174 ( 0.000 0.586 -14.566) 14.578 7.183 ( 0.000 -0.273 -14.720) 14.723 10.398 ( 0.000 -0.030 -1.223) 1.223 10.398 ( 0.000 -0.022 -0.991) 0.992 10.409 ( 0.000 0.463 -0.785) 0.912 10.420 ( 0.000 -0.435 -0.584) 0.728 10.622 ( 0.000 0.433 -1.286) 1.357 10.637 ( 0.000 -0.804 -1.311) 1.537 10.727 ( 0.000 0.780 -1.829) 1.988 10.744 ( 0.000 -0.599 -2.359) 2.434 10.885 ( 0.000 0.313 1.932) 1.957 10.910 ( 0.000 -2.024 1.169) 2.337 10.990 ( 0.000 0.599 3.756) 3.803 10.994 ( 0.000 0.147 5.005) 5.007 11.289 ( 0.000 0.231 -7.307) 7.311 11.296 ( 0.000 -0.350 -7.205) 7.213 11.431 ( 0.000 0.641 -8.527) 8.551 11.446 ( 0.000 -0.592 -8.780) 8.800 11.686 ( 0.000 0.821 -4.759) 4.829 11.710 ( 0.000 -1.197 -4.074) 4.246 11.837 ( 0.000 0.301 -10.408) 10.413 11.845 ( 0.000 -0.382 -10.641) 10.648 12.262 ( 0.000 1.341 -4.474) 4.671 12.294 ( 0.000 -1.259 -4.287) 4.468 12.618 ( 0.000 1.155 -10.488) 10.552 12.647 ( 0.000 -1.184 -11.376) 11.438 ======================= Grid point 36 (17/48) ======================= q-point: ( 0.20 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 4.680 7.074 19.654) 21.406 0.982 ( 8.739 -8.567 16.250) 20.342 1.090 ( -9.476 5.777 29.050) 31.098 1.211 ( -5.370 -3.990 21.800) 22.803 1.443 ( -2.601 2.822 10.209) 10.907 1.524 ( -4.878 -3.871 8.180) 10.280 1.769 ( -12.935 1.059 5.279) 14.011 1.803 ( -10.871 -1.426 5.872) 12.437 2.058 ( 7.590 0.668 22.472) 23.728 2.079 ( 5.286 -0.897 15.907) 16.786 2.203 ( -1.509 3.884 3.679) 5.559 2.269 ( -1.447 -1.621 2.257) 3.133 2.306 ( 7.549 2.099 13.581) 15.680 2.370 ( 9.543 -2.887 19.419) 21.829 2.616 ( 1.703 1.906 18.549) 18.724 2.660 ( 2.087 -1.633 18.727) 18.913 3.088 ( 1.805 0.953 18.427) 18.540 3.119 ( 2.152 -1.630 18.674) 18.868 3.253 ( 2.452 1.165 17.523) 17.732 3.273 ( 3.168 -0.549 18.099) 18.382 3.587 ( -3.262 1.651 8.791) 9.522 3.627 ( -4.348 0.633 5.776) 7.257 3.638 ( -2.215 0.537 3.463) 4.146 3.650 ( -1.171 -0.876 15.413) 15.482 3.712 ( -1.048 -1.098 19.126) 19.186 3.724 ( -2.187 -1.796 9.703) 10.107 3.785 ( -1.460 0.928 14.716) 14.817 3.814 ( -1.107 -1.195 17.220) 17.297 4.082 ( 2.274 3.496 4.546) 6.169 4.148 ( 0.760 -0.635 4.715) 4.818 4.189 ( 2.457 0.727 5.095) 5.703 4.241 ( 1.229 -2.390 2.725) 3.827 5.344 ( 0.679 1.028 -1.117) 1.663 5.370 ( 0.202 -1.050 -1.345) 1.719 5.379 ( -0.344 1.946 -3.413) 3.944 5.423 ( -0.887 -1.643 -3.506) 3.972 5.760 ( 2.407 1.250 -0.960) 2.877 5.791 ( 2.704 -1.215 -0.997) 3.127 5.966 ( -2.287 1.288 -5.223) 5.845 5.998 ( -2.050 -1.278 -4.921) 5.482 6.521 ( 0.091 0.098 0.666) 0.679 6.524 ( 0.065 -0.117 0.780) 0.791 6.527 ( -0.012 0.008 2.024) 2.024 6.527 ( -0.027 0.000 1.946) 1.946 7.131 ( 0.785 0.319 -14.753) 14.777 7.142 ( 0.648 -0.597 -14.732) 14.758 7.173 ( -0.085 0.445 -14.621) 14.628 7.180 ( -0.316 -0.189 -14.725) 14.729 10.405 ( 0.583 0.100 -0.840) 1.027 10.407 ( 0.513 0.031 -0.745) 0.905 10.413 ( 0.435 0.149 -0.751) 0.881 10.419 ( -0.089 -0.278 -0.532) 0.607 10.616 ( -0.277 0.413 -1.807) 1.874 10.630 ( -0.395 -0.793 -1.810) 2.015 10.690 ( -2.295 0.721 -1.993) 3.124 10.703 ( -2.710 -0.398 -2.306) 3.581 10.935 ( 3.837 0.751 2.552) 4.669 10.964 ( 3.193 -1.610 3.419) 4.948 11.014 ( 2.100 0.596 4.472) 4.976 11.029 ( 2.889 -0.465 2.147) 3.629 11.283 ( -0.440 0.328 -7.403) 7.423 11.293 ( -0.210 -0.497 -7.104) 7.124 11.385 ( -3.584 1.067 -6.421) 7.431 11.408 ( -3.291 -0.789 -5.906) 6.807 11.724 ( 2.760 0.467 -7.711) 8.203 11.742 ( 2.885 -0.930 -8.029) 8.582 11.828 ( -0.497 1.164 -10.794) 10.868 11.855 ( 0.459 -1.098 -11.412) 11.474 12.288 ( 2.501 1.043 -4.765) 5.482 12.314 ( 1.968 -1.043 -4.437) 4.965 12.578 ( -3.691 0.898 -9.665) 10.385 12.600 ( -4.278 -0.923 -10.394) 11.278 ======================= Grid point 37 (18/48) ======================= q-point: ( 0.40 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 7.514 9.338 20.307) 23.580 0.999 ( 0.264 7.406 24.669) 25.758 1.164 ( 7.044 -9.114 18.746) 22.002 1.185 ( 3.738 -7.791 16.202) 18.363 1.325 ( -7.000 1.249 6.022) 9.317 1.387 ( -9.104 -4.100 9.751) 13.956 1.519 ( -6.876 3.803 3.884) 8.765 1.568 ( -9.638 -0.342 3.249) 10.176 2.140 ( 1.215 1.143 8.174) 8.342 2.146 ( 0.629 1.191 9.202) 9.300 2.209 ( 1.658 -0.374 6.401) 6.623 2.235 ( -1.293 -1.948 4.884) 5.415 2.483 ( 8.650 3.734 21.183) 23.184 2.574 ( 8.240 -3.722 22.293) 24.057 2.613 ( -3.206 2.495 20.594) 20.991 2.673 ( -1.447 -2.456 19.940) 20.142 3.147 ( 3.617 0.795 18.655) 19.019 3.178 ( 2.254 -2.012 19.201) 19.437 3.279 ( 0.223 1.931 18.887) 18.986 3.309 ( -0.729 -0.704 20.007) 20.033 3.557 ( -0.363 0.444 7.730) 7.751 3.562 ( -0.737 0.874 6.993) 7.086 3.581 ( -1.547 1.248 3.872) 4.352 3.623 ( -2.393 -1.987 6.080) 6.830 3.680 ( -0.327 -0.019 16.650) 16.653 3.699 ( -0.699 -1.201 17.516) 17.571 3.747 ( -1.187 1.005 20.816) 20.874 3.771 ( -2.542 -0.842 20.699) 20.872 4.131 ( 2.028 2.487 3.503) 4.751 4.155 ( -0.294 1.183 3.824) 4.013 4.240 ( 1.996 -0.896 3.064) 3.765 4.259 ( 0.177 -1.815 2.079) 2.765 5.359 ( 0.625 0.679 -2.097) 2.291 5.368 ( -0.320 0.698 -2.668) 2.776 5.382 ( 0.663 -0.215 -2.479) 2.575 5.401 ( -1.107 -1.068 -2.877) 3.262 5.825 ( 3.678 1.500 -2.380) 4.631 5.861 ( 3.855 -1.436 -2.466) 4.796 5.903 ( -3.655 1.500 -3.951) 5.587 5.939 ( -3.505 -1.452 -3.886) 5.431 6.523 ( 0.105 0.049 0.882) 0.890 6.525 ( -0.004 -0.064 1.086) 1.088 6.527 ( -0.010 0.009 1.352) 1.352 6.527 ( -0.013 -0.007 1.528) 1.528 7.149 ( 0.852 0.198 -14.752) 14.778 7.155 ( 0.498 -0.356 -14.753) 14.766 7.169 ( -0.323 0.176 -14.744) 14.749 7.172 ( -0.438 -0.084 -14.761) 14.768 10.414 ( 0.321 0.054 -0.399) 0.515 10.415 ( 0.220 -0.020 -0.391) 0.449 10.418 ( 0.066 0.065 -0.474) 0.483 10.421 ( 0.026 -0.103 -0.407) 0.420 10.623 ( 1.024 0.270 -2.675) 2.877 10.631 ( 0.550 -0.420 -2.555) 2.647 10.652 ( -1.417 0.248 -2.473) 2.861 10.655 ( -1.952 -0.034 -2.665) 3.304 11.003 ( 2.254 0.336 4.363) 4.922 11.013 ( 1.299 -0.378 5.079) 5.256 11.062 ( 1.993 0.357 4.103) 4.575 11.075 ( 0.982 -0.673 2.449) 2.723 11.278 ( 0.152 0.574 -7.351) 7.375 11.291 ( -0.155 -0.474 -6.618) 6.637 11.317 ( -1.995 0.892 -5.474) 5.894 11.338 ( -2.904 -0.798 -4.737) 5.613 11.776 ( 2.116 1.096 -10.813) 11.072 11.800 ( 0.920 -0.280 -11.562) 11.602 11.821 ( 0.942 0.460 -11.995) 12.041 11.853 ( -0.886 -1.487 -12.497) 12.616 12.366 ( 4.996 0.446 -5.960) 7.790 12.378 ( 4.259 -0.544 -5.398) 6.897 12.480 ( -5.377 0.302 -7.730) 9.421 12.488 ( -6.087 -0.315 -7.893) 9.972 ======================= Grid point 45 (19/48) ======================= q-point: ( 0.00 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 0.000 0.000 22.490) 22.490 1.277 ( 0.000 0.000 20.337) 20.337 1.550 ( 0.000 0.000 11.356) 11.356 1.665 ( 0.000 0.000 7.431) 7.431 1.781 ( 0.000 0.000 23.316) 23.316 1.833 ( 0.000 0.000 19.121) 19.121 2.101 ( 0.000 0.000 -2.741) 2.741 2.121 ( 0.000 0.000 0.089) 0.089 2.189 ( 0.000 0.000 12.734) 12.734 2.207 ( 0.000 0.000 7.749) 7.749 2.270 ( 0.000 0.000 13.335) 13.335 2.330 ( 0.000 0.000 8.333) 8.333 2.695 ( 0.000 0.000 32.062) 32.062 2.726 ( 0.000 0.000 24.257) 24.257 2.815 ( 0.000 0.000 5.283) 5.283 2.965 ( 0.000 0.000 10.897) 10.897 3.362 ( 0.000 0.000 10.039) 10.039 3.446 ( 0.000 0.000 13.191) 13.191 3.465 ( 0.000 0.000 9.392) 9.392 3.525 ( 0.000 0.000 13.519) 13.519 3.677 ( 0.000 0.000 2.335) 2.335 3.701 ( 0.000 0.000 2.836) 2.836 3.736 ( 0.000 0.000 5.468) 5.468 3.811 ( 0.000 0.000 1.121) 1.121 3.891 ( 0.000 0.000 3.583) 3.583 4.014 ( 0.000 0.000 1.136) 1.136 4.095 ( 0.000 0.000 17.463) 17.463 4.161 ( 0.000 0.000 16.928) 16.928 4.308 ( 0.000 0.000 8.448) 8.448 4.323 ( 0.000 0.000 19.158) 19.158 4.334 ( 0.000 0.000 12.916) 12.916 4.441 ( 0.000 0.000 15.107) 15.107 5.309 ( 0.000 0.000 -0.744) 0.744 5.326 ( 0.000 0.000 1.539) 1.539 5.380 ( 0.000 0.000 1.409) 1.409 5.388 ( 0.000 0.000 -1.966) 1.966 5.742 ( 0.000 0.000 3.170) 3.170 5.796 ( 0.000 0.000 2.995) 2.995 5.853 ( 0.000 0.000 -6.185) 6.185 5.927 ( 0.000 0.000 -5.437) 5.437 6.527 ( 0.000 0.000 0.103) 0.103 6.531 ( 0.000 0.000 -0.003) 0.003 6.566 ( 0.000 0.000 1.548) 1.548 6.569 ( 0.000 0.000 1.730) 1.730 6.803 ( 0.000 0.000 -16.840) 16.840 6.826 ( 0.000 0.000 -17.280) 17.280 6.853 ( 0.000 0.000 -16.815) 16.815 6.864 ( 0.000 0.000 -17.625) 17.625 10.370 ( 0.000 0.000 -1.571) 1.571 10.378 ( 0.000 0.000 -1.666) 1.666 10.380 ( 0.000 0.000 -1.020) 1.020 10.408 ( 0.000 0.000 -1.295) 1.295 10.597 ( 0.000 0.000 -1.083) 1.083 10.622 ( 0.000 0.000 -1.589) 1.589 10.655 ( 0.000 0.000 -4.599) 4.599 10.679 ( 0.000 0.000 -4.603) 4.603 10.917 ( 0.000 0.000 1.254) 1.254 10.925 ( 0.000 0.000 -0.827) 0.827 11.045 ( 0.000 0.000 -0.802) 0.802 11.078 ( 0.000 0.000 0.946) 0.946 11.122 ( 0.000 0.000 -6.244) 6.244 11.147 ( 0.000 0.000 -6.152) 6.152 11.242 ( 0.000 0.000 -9.318) 9.318 11.273 ( 0.000 0.000 -8.916) 8.916 11.494 ( 0.000 0.000 -12.966) 12.966 11.539 ( 0.000 0.000 -14.152) 14.152 11.624 ( 0.000 0.000 -10.432) 10.432 11.642 ( 0.000 0.000 -9.667) 9.667 12.231 ( 0.000 0.000 2.530) 2.530 12.311 ( 0.000 0.000 3.432) 3.432 12.397 ( 0.000 0.000 -10.732) 10.732 12.421 ( 0.000 0.000 -12.360) 12.360 ======================= Grid point 46 (20/48) ======================= q-point: ( 0.20 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 0.931 0.000 23.810) 23.828 1.419 ( 9.022 0.000 17.726) 19.890 1.498 ( -3.941 0.000 11.550) 12.204 1.570 ( -8.580 0.000 20.278) 22.018 1.669 ( -5.642 0.000 16.987) 17.900 1.842 ( -1.186 0.000 16.684) 16.726 1.869 ( -14.130 0.000 5.432) 15.138 1.935 ( -12.366 0.000 5.666) 13.602 2.218 ( -0.137 0.000 5.879) 5.881 2.254 ( 1.082 0.000 8.128) 8.199 2.326 ( 0.195 0.000 6.957) 6.960 2.377 ( 2.976 0.000 7.588) 8.151 2.734 ( 6.705 0.000 26.351) 27.191 2.856 ( 4.393 0.000 7.413) 8.617 2.902 ( 9.990 0.000 24.367) 26.335 3.002 ( 2.800 0.000 11.378) 11.718 3.348 ( -0.788 0.000 7.846) 7.885 3.444 ( -2.042 0.000 6.731) 7.034 3.453 ( 1.234 0.000 11.174) 11.242 3.542 ( 0.904 0.000 10.062) 10.103 3.683 ( 0.923 0.000 5.315) 5.395 3.699 ( 0.076 0.000 6.234) 6.235 3.754 ( 1.664 0.000 7.303) 7.490 3.847 ( 0.427 0.000 6.434) 6.448 3.892 ( 2.331 0.000 2.471) 3.397 4.037 ( 1.621 0.000 2.596) 3.060 4.064 ( -2.515 0.000 17.180) 17.363 4.141 ( -1.805 0.000 16.755) 16.852 4.303 ( -0.277 0.000 10.184) 10.188 4.313 ( -0.868 0.000 18.187) 18.208 4.363 ( 1.998 0.000 11.260) 11.436 4.426 ( -1.156 0.000 13.905) 13.953 5.305 ( -0.212 0.000 -0.866) 0.892 5.326 ( -0.089 0.000 1.081) 1.084 5.375 ( -0.282 0.000 1.291) 1.322 5.390 ( -0.013 0.000 -1.173) 1.173 5.751 ( 0.867 0.000 2.198) 2.363 5.808 ( 1.190 0.000 1.894) 2.237 5.842 ( -1.069 0.000 -5.211) 5.320 5.915 ( -1.148 0.000 -4.894) 5.027 6.527 ( 0.119 0.000 0.010) 0.120 6.535 ( 0.309 0.000 0.141) 0.340 6.561 ( -0.520 0.000 1.237) 1.342 6.564 ( -0.471 0.000 1.440) 1.515 6.812 ( 0.772 0.000 -16.892) 16.909 6.832 ( 0.527 0.000 -17.235) 17.243 6.852 ( -0.103 0.000 -16.924) 16.925 6.862 ( -0.268 0.000 -17.458) 17.460 10.381 ( 0.941 0.000 -1.438) 1.719 10.384 ( 0.615 0.000 -1.403) 1.532 10.394 ( 1.196 0.000 -0.958) 1.533 10.407 ( -0.085 0.000 -1.107) 1.111 10.583 ( -1.111 0.000 -1.458) 1.833 10.608 ( -1.091 0.000 -1.983) 2.263 10.626 ( -2.055 0.000 -3.850) 4.364 10.646 ( -2.534 0.000 -3.896) 4.647 10.950 ( 3.269 0.000 -0.095) 3.270 10.978 ( 3.271 0.000 -3.278) 4.631 11.056 ( 0.654 0.000 -3.364) 3.427 11.090 ( 0.644 0.000 -1.569) 1.696 11.121 ( 0.398 0.000 -3.327) 3.351 11.160 ( 1.528 0.000 -4.048) 4.327 11.234 ( -0.317 0.000 -6.547) 6.555 11.289 ( 0.378 0.000 -6.861) 6.871 11.503 ( 1.112 0.000 -13.778) 13.823 11.530 ( -0.542 0.000 -14.412) 14.422 11.604 ( -1.649 0.000 -10.363) 10.494 11.638 ( -0.659 0.000 -10.924) 10.944 12.237 ( 0.691 0.000 0.882) 1.121 12.311 ( 0.124 0.000 2.141) 2.145 12.377 ( -1.922 0.000 -9.882) 10.067 12.397 ( -2.047 0.000 -10.665) 10.860 ======================= Grid point 47 (21/48) ======================= q-point: ( 0.40 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 7.685 0.000 22.209) 23.501 1.412 ( -4.950 0.000 19.329) 19.953 1.473 ( -0.124 0.000 14.831) 14.831 1.547 ( -1.851 0.000 12.615) 12.750 1.556 ( -2.202 0.000 14.547) 14.713 1.632 ( -6.753 0.000 9.380) 11.558 1.718 ( -3.535 0.000 15.910) 16.298 1.790 ( -4.270 0.000 18.712) 19.193 2.209 ( 0.232 0.000 4.230) 4.236 2.236 ( -1.886 0.000 5.883) 6.178 2.347 ( 1.509 0.000 5.403) 5.610 2.380 ( -1.419 0.000 6.483) 6.637 2.880 ( 5.870 0.000 20.112) 20.951 2.936 ( 1.177 0.000 12.930) 12.983 3.046 ( 3.365 0.000 18.023) 18.335 3.053 ( 1.786 0.000 13.641) 13.758 3.353 ( 1.379 0.000 5.614) 5.781 3.394 ( -2.427 0.000 4.511) 5.122 3.500 ( 2.606 0.000 6.725) 7.212 3.540 ( -1.149 0.000 5.191) 5.317 3.704 ( 0.670 0.000 7.336) 7.366 3.704 ( 0.390 0.000 8.301) 8.310 3.800 ( 2.258 0.000 11.933) 12.145 3.830 ( -0.969 0.000 12.071) 12.110 3.964 ( 3.190 0.000 8.197) 8.796 4.013 ( -2.137 0.000 15.066) 15.216 4.062 ( 0.932 0.000 8.223) 8.276 4.095 ( -2.324 0.000 14.824) 15.005 4.295 ( -0.374 0.000 11.653) 11.659 4.296 ( -0.564 0.000 15.147) 15.157 4.395 ( 0.924 0.000 10.335) 10.376 4.407 ( -0.568 0.000 11.175) 11.190 5.306 ( 0.376 0.000 -0.708) 0.802 5.318 ( -0.642 0.000 0.015) 0.642 5.375 ( 0.309 0.000 1.000) 1.047 5.384 ( -0.464 0.000 0.143) 0.485 5.777 ( 1.599 0.000 -0.101) 1.602 5.812 ( -1.727 0.000 -2.833) 3.317 5.842 ( 1.946 0.000 -0.691) 2.065 5.883 ( -1.896 0.000 -3.258) 3.770 6.533 ( 0.514 0.000 0.140) 0.533 6.542 ( 0.443 0.000 0.382) 0.584 6.547 ( -0.755 0.000 0.632) 0.984 6.553 ( -0.538 0.000 0.833) 0.992 6.830 ( 0.943 0.000 -16.999) 17.025 6.845 ( 0.563 0.000 -17.169) 17.179 6.847 ( -0.544 0.000 -17.096) 17.105 6.854 ( -0.410 0.000 -17.168) 17.173 10.399 ( 0.642 0.000 -1.001) 1.189 10.401 ( 0.947 0.000 -0.790) 1.233 10.406 ( -0.076 0.000 -0.813) 0.817 10.413 ( 0.198 0.000 -0.595) 0.627 10.569 ( 0.117 0.000 -2.824) 2.826 10.589 ( -1.503 0.000 -3.721) 4.013 10.590 ( -0.385 0.000 -2.764) 2.791 10.600 ( -1.506 0.000 -3.223) 3.558 11.020 ( 3.005 0.000 -2.092) 3.661 11.032 ( 2.035 0.000 -6.685) 6.988 11.056 ( -0.759 0.000 -6.168) 6.215 11.076 ( -1.773 0.000 -5.073) 5.374 11.160 ( 2.867 0.000 0.532) 2.916 11.212 ( 3.116 0.000 -1.785) 3.591 11.215 ( -1.954 0.000 -1.627) 2.542 11.269 ( -2.121 0.000 -3.164) 3.809 11.527 ( 1.099 0.000 -13.507) 13.551 11.553 ( 2.876 0.000 -14.713) 14.991 11.563 ( -2.155 0.000 -11.714) 11.910 11.609 ( -2.190 0.000 -12.870) 13.055 12.266 ( 2.174 0.000 -3.115) 3.798 12.321 ( 0.953 0.000 -1.457) 1.741 12.323 ( -3.080 0.000 -7.447) 8.059 12.352 ( -2.017 0.000 -6.176) 6.497 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.00 0.33 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 0.000 -0.156 21.959) 21.960 1.224 ( 0.000 -3.250 20.640) 20.894 1.589 ( 0.000 2.751 11.312) 11.642 1.646 ( 0.000 -1.877 9.486) 9.670 1.806 ( 0.000 1.711 20.789) 20.859 1.832 ( 0.000 -0.371 18.034) 18.037 2.076 ( 0.000 -0.397 2.402) 2.435 2.099 ( 0.000 -1.739 2.950) 3.425 2.201 ( 0.000 1.168 12.652) 12.706 2.232 ( 0.000 -0.863 10.984) 11.018 2.284 ( 0.000 2.498 6.709) 7.159 2.325 ( 0.000 -0.775 6.352) 6.400 2.701 ( 0.000 0.682 28.054) 28.062 2.719 ( 0.000 -0.665 25.150) 25.159 2.858 ( 0.000 3.214 8.595) 9.176 2.931 ( 0.000 -2.813 10.511) 10.881 3.372 ( 0.000 1.131 10.907) 10.966 3.413 ( 0.000 -2.267 12.531) 12.734 3.487 ( 0.000 1.494 9.505) 9.622 3.515 ( 0.000 -0.887 11.012) 11.047 3.687 ( 0.000 0.949 2.824) 2.979 3.714 ( 0.000 -1.327 4.028) 4.241 3.754 ( 0.000 3.884 4.824) 6.194 3.842 ( 0.000 -2.741 6.167) 6.749 3.865 ( 0.000 2.943 -0.078) 2.944 3.959 ( 0.000 -4.175 0.929) 4.277 4.106 ( 0.000 0.951 17.700) 17.726 4.137 ( 0.000 -1.641 17.577) 17.654 4.318 ( 0.000 0.533 9.950) 9.964 4.322 ( 0.000 0.141 13.515) 13.516 4.372 ( 0.000 2.377 15.821) 15.999 4.420 ( 0.000 -1.716 15.402) 15.497 5.330 ( 0.000 1.675 -1.170) 2.043 5.339 ( 0.000 1.062 1.442) 1.791 5.366 ( 0.000 -1.057 1.430) 1.779 5.370 ( 0.000 -1.499 -1.718) 2.280 5.755 ( 0.000 1.101 3.129) 3.317 5.782 ( 0.000 -1.100 3.041) 3.233 5.872 ( 0.000 1.514 -5.960) 6.149 5.909 ( 0.000 -1.482 -5.589) 5.783 6.528 ( 0.000 0.088 0.078) 0.117 6.530 ( 0.000 -0.080 0.024) 0.083 6.567 ( 0.000 0.048 1.599) 1.600 6.568 ( 0.000 -0.057 1.691) 1.692 6.807 ( 0.000 0.364 -16.894) 16.898 6.818 ( 0.000 -0.555 -17.063) 17.072 6.859 ( 0.000 0.307 -17.133) 17.136 6.863 ( 0.000 -0.115 -17.485) 17.486 10.370 ( 0.000 0.172 -1.550) 1.560 10.376 ( 0.000 -0.274 -1.227) 1.257 10.388 ( 0.000 0.679 -1.434) 1.586 10.402 ( 0.000 -0.512 -1.294) 1.392 10.599 ( 0.000 0.247 -1.308) 1.331 10.610 ( 0.000 -0.692 -1.694) 1.830 10.666 ( 0.000 0.647 -4.347) 4.395 10.677 ( 0.000 -0.288 -4.482) 4.492 10.914 ( 0.000 -0.145 1.065) 1.075 10.917 ( 0.000 -0.410 0.166) 0.442 11.056 ( 0.000 0.784 -1.036) 1.299 11.072 ( 0.000 -0.545 -0.017) 0.545 11.128 ( 0.000 0.460 -5.881) 5.899 11.140 ( 0.000 -0.529 -5.908) 5.931 11.252 ( 0.000 0.723 -9.158) 9.186 11.267 ( 0.000 -0.546 -8.994) 9.011 11.504 ( 0.000 0.845 -13.149) 13.176 11.527 ( 0.000 -0.972 -13.715) 13.749 11.629 ( 0.000 0.365 -10.250) 10.256 11.638 ( 0.000 -0.348 -9.881) 9.887 12.250 ( 0.000 1.555 2.646) 3.069 12.290 ( 0.000 -1.664 3.069) 3.491 12.403 ( 0.000 0.504 -11.033) 11.044 12.415 ( 0.000 -0.449 -11.805) 11.813 ======================= Grid point 51 (23/48) ======================= q-point: ( 0.20 0.33 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 3.972 4.143 22.063) 22.798 1.335 ( 8.092 -6.254 19.017) 21.593 1.532 ( -4.355 2.002 12.458) 13.348 1.565 ( -6.916 -0.808 16.286) 17.712 1.711 ( -6.425 3.891 19.590) 20.980 1.802 ( -3.641 -3.276 17.768) 18.431 1.874 ( -12.948 0.924 5.781) 14.210 1.914 ( -11.799 -1.984 6.052) 13.408 2.249 ( -0.086 2.176 5.676) 6.079 2.274 ( 1.312 1.345 6.713) 6.970 2.308 ( 0.023 -0.916 8.094) 8.146 2.345 ( 1.886 -2.488 7.711) 8.319 2.774 ( 7.047 3.152 23.991) 25.203 2.845 ( 7.255 -2.312 18.623) 20.120 2.914 ( 5.520 2.211 14.299) 15.487 2.973 ( 3.379 -2.358 11.630) 12.338 3.365 ( -0.161 1.640 8.992) 9.142 3.415 ( 0.404 -2.380 10.733) 11.001 3.478 ( -0.906 1.899 6.592) 6.920 3.519 ( -0.056 -1.556 7.908) 8.060 3.696 ( 1.147 1.175 5.618) 5.853 3.730 ( 1.520 -1.664 6.214) 6.610 3.750 ( 0.007 3.495 8.034) 8.761 3.824 ( -1.089 -2.699 8.836) 9.303 3.916 ( 3.802 2.901 1.677) 5.068 3.994 ( 2.456 -3.350 2.293) 4.744 4.083 ( -1.906 1.432 17.066) 17.232 4.119 ( -1.586 -1.623 17.089) 17.239 4.313 ( -0.315 1.010 12.032) 12.078 4.330 ( -0.105 0.053 13.054) 13.055 4.371 ( 0.306 1.301 13.630) 13.695 4.409 ( -0.889 -1.475 14.172) 14.276 5.326 ( -0.213 1.676 -0.976) 1.952 5.339 ( -0.078 1.130 1.114) 1.588 5.362 ( -0.272 -1.170 0.662) 1.372 5.371 ( -0.048 -1.471 -0.593) 1.587 5.765 ( 0.951 1.177 2.113) 2.599 5.794 ( 1.109 -1.172 1.961) 2.539 5.861 ( -1.092 1.496 -5.113) 5.438 5.897 ( -1.128 -1.465 -4.957) 5.291 6.529 ( 0.155 0.156 0.042) 0.224 6.533 ( 0.248 -0.161 0.107) 0.315 6.562 ( -0.499 0.050 1.292) 1.386 6.563 ( -0.475 -0.052 1.394) 1.474 6.815 ( 0.718 0.316 -16.921) 16.939 6.825 ( 0.595 -0.496 -17.048) 17.066 6.857 ( -0.164 0.254 -17.158) 17.161 6.861 ( -0.247 -0.091 -17.378) 17.380 10.383 ( 1.031 0.208 -1.403) 1.754 10.387 ( 0.809 -0.036 -1.198) 1.446 10.395 ( 0.721 0.244 -1.165) 1.391 10.403 ( 0.089 -0.346 -1.110) 1.166 10.584 ( -1.143 0.181 -1.750) 2.098 10.594 ( -1.202 -0.714 -2.179) 2.589 10.638 ( -2.047 0.583 -3.543) 4.133 10.646 ( -2.349 -0.111 -3.727) 4.407 10.954 ( 3.409 0.366 -0.526) 3.469 10.967 ( 3.439 -0.759 -1.959) 4.030 11.067 ( 0.664 0.793 -3.434) 3.586 11.084 ( 0.693 -0.561 -2.294) 2.462 11.130 ( 0.580 0.702 -3.397) 3.517 11.148 ( 1.089 -0.821 -3.816) 4.052 11.250 ( -0.069 1.173 -6.640) 6.743 11.276 ( 0.221 -1.013 -6.845) 6.924 11.508 ( 0.641 0.492 -13.814) 13.838 11.522 ( -0.169 -0.630 -14.120) 14.135 11.613 ( -1.386 0.696 -10.539) 10.653 11.630 ( -0.898 -0.677 -10.812) 10.870 12.254 ( 0.527 1.431 1.078) 1.868 12.291 ( 0.229 -1.565 1.633) 2.273 12.383 ( -1.914 0.458 -9.913) 10.106 12.393 ( -1.986 -0.372 -10.288) 10.484 ======================= Grid point 52 (24/48) ======================= q-point: ( 0.40 0.33 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 8.838 6.953 20.275) 23.185 1.457 ( -0.769 -0.618 17.264) 17.292 1.466 ( -1.691 0.485 12.552) 12.675 1.517 ( 5.878 -3.421 18.492) 19.703 1.551 ( -7.285 2.766 17.653) 19.297 1.650 ( -7.260 1.204 9.860) 12.304 1.682 ( -6.809 -1.767 13.766) 15.459 1.714 ( -6.658 -5.865 17.164) 19.322 2.244 ( 0.367 2.607 3.689) 4.532 2.266 ( -1.371 1.965 4.936) 5.487 2.321 ( 1.020 -1.754 6.458) 6.769 2.345 ( -1.154 -2.622 7.291) 7.834 2.907 ( 4.764 2.103 17.217) 17.987 2.942 ( 1.729 -0.159 12.454) 12.574 3.019 ( 3.034 -1.164 18.488) 18.771 3.031 ( 1.526 -1.493 15.524) 15.670 3.381 ( 1.557 2.110 7.041) 7.514 3.413 ( -1.225 0.482 7.152) 7.272 3.476 ( 1.228 -0.833 4.072) 4.334 3.504 ( -1.209 -2.249 3.803) 4.581 3.731 ( 1.798 1.946 8.405) 8.812 3.751 ( -0.118 2.934 9.614) 10.052 3.775 ( 2.361 -1.771 10.300) 10.714 3.807 ( -0.818 -1.861 11.708) 11.883 3.980 ( 1.921 1.313 9.741) 10.015 4.010 ( -1.283 -0.888 12.852) 12.946 4.065 ( 0.768 0.666 10.719) 10.767 4.085 ( -1.273 -0.818 13.814) 13.896 4.304 ( -0.210 0.978 12.126) 12.167 4.314 ( -1.007 0.640 12.428) 12.485 4.384 ( 0.627 -0.451 11.541) 11.567 4.394 ( -0.487 -0.976 11.751) 11.801 5.325 ( 0.183 1.528 -0.561) 1.638 5.333 ( -0.468 1.203 0.157) 1.300 5.361 ( 0.202 -1.168 0.682) 1.368 5.367 ( -0.326 -1.396 0.213) 1.449 5.793 ( 1.686 1.327 -0.269) 2.163 5.825 ( 1.566 -1.129 -0.731) 2.064 5.830 ( -1.480 1.252 -2.786) 3.394 5.865 ( -1.857 -1.420 -3.165) 3.935 6.535 ( 0.446 0.147 0.193) 0.507 6.539 ( 0.329 -0.206 0.312) 0.498 6.549 ( -0.571 0.129 0.688) 0.904 6.552 ( -0.545 -0.085 0.788) 0.962 6.832 ( 0.814 0.172 -17.015) 17.035 6.838 ( 0.501 -0.321 -17.075) 17.085 6.851 ( -0.362 0.169 -17.155) 17.160 6.854 ( -0.416 -0.063 -17.167) 17.172 10.402 ( 0.642 0.130 -0.826) 1.055 10.402 ( 0.636 0.087 -0.860) 1.073 10.405 ( 0.128 0.017 -0.813) 0.823 10.410 ( 0.234 -0.232 -0.706) 0.779 10.570 ( 0.122 0.187 -3.006) 3.014 10.578 ( -0.210 -0.472 -3.231) 3.272 10.599 ( -1.547 0.262 -3.183) 3.549 10.601 ( -1.596 0.025 -3.183) 3.561 11.022 ( 2.663 0.168 -3.156) 4.133 11.028 ( 2.116 -0.307 -5.163) 5.588 11.067 ( -0.581 0.737 -5.764) 5.840 11.077 ( -1.232 -0.069 -5.068) 5.216 11.166 ( 2.544 0.594 -0.312) 2.631 11.186 ( 1.894 -1.132 -1.488) 2.662 11.237 ( -1.003 0.972 -2.079) 2.505 11.259 ( -1.867 -0.846 -2.853) 3.513 11.530 ( 1.441 0.346 -13.779) 13.859 11.542 ( 1.926 -0.636 -14.310) 14.454 11.578 ( -1.674 0.926 -12.122) 12.272 11.599 ( -2.073 -0.835 -12.587) 12.784 12.277 ( 1.746 0.957 -2.900) 3.518 12.302 ( 0.646 -1.117 -2.817) 3.098 12.334 ( -2.191 0.577 -6.164) 6.567 12.347 ( -2.170 -0.458 -6.243) 6.626 ======================= Grid point 60 (25/48) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 0.000 0.000 20.185) 20.185 1.669 ( 0.000 0.000 18.997) 18.997 1.756 ( 0.000 0.000 9.741) 9.741 1.813 ( 0.000 0.000 8.596) 8.596 2.075 ( 0.000 0.000 0.774) 0.774 2.101 ( 0.000 0.000 11.331) 11.331 2.136 ( 0.000 0.000 1.546) 1.546 2.142 ( 0.000 0.000 12.119) 12.119 2.416 ( 0.000 0.000 10.149) 10.149 2.476 ( 0.000 0.000 18.989) 18.989 2.504 ( 0.000 0.000 10.207) 10.207 2.548 ( 0.000 0.000 13.966) 13.966 2.807 ( 0.000 0.000 -5.026) 5.026 3.032 ( 0.000 0.000 -2.499) 2.499 3.076 ( 0.000 0.000 10.550) 10.550 3.172 ( 0.000 0.000 15.748) 15.748 3.432 ( 0.000 0.000 -1.230) 1.230 3.607 ( 0.000 0.000 4.365) 4.365 3.643 ( 0.000 0.000 8.173) 8.173 3.717 ( 0.000 0.000 2.726) 2.726 3.746 ( 0.000 0.000 7.801) 7.801 3.769 ( 0.000 0.000 3.438) 3.438 3.818 ( 0.000 0.000 2.918) 2.918 3.851 ( 0.000 0.000 3.619) 3.619 3.972 ( 0.000 0.000 2.684) 2.684 4.004 ( 0.000 0.000 -0.904) 0.904 4.273 ( 0.000 0.000 0.495) 0.495 4.352 ( 0.000 0.000 2.380) 2.380 4.449 ( 0.000 0.000 4.683) 4.683 4.539 ( 0.000 0.000 6.522) 6.522 4.598 ( 0.000 0.000 7.281) 7.281 4.660 ( 0.000 0.000 5.043) 5.043 5.362 ( 0.000 0.000 6.479) 6.479 5.397 ( 0.000 0.000 5.995) 5.995 5.416 ( 0.000 0.000 5.377) 5.377 5.457 ( 0.000 0.000 6.587) 6.587 5.767 ( 0.000 0.000 -1.885) 1.885 5.851 ( 0.000 0.000 -1.645) 1.645 5.858 ( 0.000 0.000 8.596) 8.596 5.901 ( 0.000 0.000 7.603) 7.603 6.500 ( 0.000 0.000 -12.524) 12.524 6.504 ( 0.000 0.000 -5.923) 5.923 6.509 ( 0.000 0.000 -4.835) 4.835 6.516 ( 0.000 0.000 -13.556) 13.556 6.557 ( 0.000 0.000 -9.530) 9.530 6.560 ( 0.000 0.000 -9.727) 9.727 6.586 ( 0.000 0.000 -0.448) 0.448 6.588 ( 0.000 0.000 0.070) 0.070 10.337 ( 0.000 0.000 -2.465) 2.465 10.339 ( 0.000 0.000 -1.647) 1.647 10.358 ( 0.000 0.000 -1.301) 1.301 10.372 ( 0.000 0.000 -2.538) 2.538 10.551 ( 0.000 0.000 -5.657) 5.657 10.567 ( 0.000 0.000 -2.156) 2.156 10.578 ( 0.000 0.000 -3.182) 3.182 10.578 ( 0.000 0.000 -5.533) 5.533 10.864 ( 0.000 0.000 -10.965) 10.965 10.917 ( 0.000 0.000 -0.291) 0.291 10.927 ( 0.000 0.000 -0.366) 0.366 10.940 ( 0.000 0.000 -8.660) 8.660 11.087 ( 0.000 0.000 -6.441) 6.441 11.111 ( 0.000 0.000 -1.352) 1.352 11.127 ( 0.000 0.000 -6.121) 6.121 11.145 ( 0.000 0.000 -0.919) 0.919 11.230 ( 0.000 0.000 -12.790) 12.790 11.247 ( 0.000 0.000 -14.340) 14.340 11.473 ( 0.000 0.000 -3.880) 3.880 11.517 ( 0.000 0.000 -2.427) 2.427 12.200 ( 0.000 0.000 -10.155) 10.155 12.202 ( 0.000 0.000 -9.236) 9.236 12.304 ( 0.000 0.000 4.157) 4.157 12.399 ( 0.000 0.000 4.886) 4.886 ======================= Grid point 61 (26/48) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 0.749 0.000 21.129) 21.142 1.710 ( -3.074 0.000 11.193) 11.608 1.749 ( 4.804 0.000 15.583) 16.307 1.833 ( -0.338 0.000 11.242) 11.247 1.968 ( -7.403 0.000 5.422) 9.176 2.053 ( -5.336 0.000 7.022) 8.819 2.057 ( -4.743 0.000 16.707) 17.367 2.097 ( -1.857 0.000 10.494) 10.657 2.412 ( -3.457 0.000 13.359) 13.799 2.419 ( -1.442 0.000 8.091) 8.219 2.507 ( -4.370 0.000 12.574) 13.312 2.539 ( 0.703 0.000 8.192) 8.222 2.880 ( 7.197 0.000 -3.704) 8.095 3.072 ( 3.708 0.000 -2.789) 4.640 3.091 ( 2.172 0.000 9.585) 9.828 3.241 ( 2.313 0.000 8.700) 9.002 3.438 ( 1.715 0.000 3.500) 3.897 3.579 ( -3.945 0.000 6.128) 7.288 3.602 ( 0.040 0.000 5.943) 5.943 3.694 ( -2.793 0.000 4.974) 5.704 3.761 ( -0.222 0.000 0.886) 0.913 3.778 ( 2.325 0.000 5.050) 5.559 3.865 ( 3.501 0.000 4.292) 5.539 3.917 ( 3.511 0.000 -0.413) 3.535 3.981 ( 3.334 0.000 4.075) 5.265 4.084 ( 5.886 0.000 3.861) 7.039 4.262 ( -1.023 0.000 2.396) 2.605 4.333 ( -1.869 0.000 2.927) 3.473 4.450 ( 0.234 0.000 3.796) 3.803 4.548 ( 0.536 0.000 5.314) 5.341 4.574 ( -2.141 0.000 6.780) 7.110 4.629 ( -2.709 0.000 4.440) 5.201 5.356 ( -0.156 0.000 6.534) 6.536 5.395 ( -0.281 0.000 6.213) 6.220 5.432 ( 1.079 0.000 5.859) 5.957 5.453 ( -0.292 0.000 6.718) 6.725 5.778 ( 0.963 0.000 -0.686) 1.182 5.848 ( -0.949 0.000 7.685) 7.743 5.851 ( 0.095 0.000 -0.926) 0.931 5.893 ( -0.729 0.000 6.717) 6.757 6.500 ( 0.053 0.000 -12.201) 12.201 6.503 ( -0.315 0.000 -6.708) 6.715 6.506 ( 0.072 0.000 -5.448) 5.448 6.517 ( -0.049 0.000 -12.543) 12.543 6.558 ( 0.059 0.000 -9.778) 9.778 6.567 ( 0.567 0.000 -7.863) 7.883 6.582 ( -0.517 0.000 -0.846) 0.991 6.584 ( -0.147 0.000 -1.368) 1.376 10.350 ( 1.002 0.000 -1.840) 2.095 10.350 ( 1.237 0.000 -2.071) 2.412 10.373 ( 1.324 0.000 -1.274) 1.837 10.378 ( 0.528 0.000 -2.000) 2.069 10.530 ( -1.689 0.000 -5.621) 5.869 10.546 ( -1.934 0.000 -2.500) 3.161 10.556 ( -1.875 0.000 -5.140) 5.472 10.556 ( -1.772 0.000 -3.541) 3.960 10.867 ( 0.313 0.000 -10.438) 10.443 10.911 ( -0.974 0.000 -3.464) 3.599 10.924 ( 0.560 0.000 -2.454) 2.517 10.945 ( 0.434 0.000 -8.234) 8.245 11.121 ( 0.882 0.000 -2.282) 2.447 11.135 ( 3.881 0.000 -3.958) 5.543 11.150 ( 0.423 0.000 -2.403) 2.440 11.174 ( 2.343 0.000 -6.126) 6.558 11.238 ( 2.157 0.000 -11.035) 11.243 11.244 ( -0.019 0.000 -13.518) 13.518 11.453 ( -1.921 0.000 -3.705) 4.173 11.501 ( -1.651 0.000 -2.417) 2.927 12.195 ( -0.041 0.000 -8.505) 8.505 12.216 ( 1.178 0.000 -8.022) 8.108 12.283 ( -1.872 0.000 3.131) 3.648 12.376 ( -2.150 0.000 3.854) 4.413 ======================= Grid point 62 (27/48) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 1.420 0.000 16.612) 16.672 1.658 ( -1.548 0.000 12.576) 12.671 1.788 ( -1.941 0.000 14.299) 14.430 1.793 ( -0.532 0.000 11.059) 11.071 1.851 ( -1.600 0.000 15.481) 15.563 1.932 ( -6.558 0.000 20.588) 21.608 2.048 ( 4.610 0.000 16.274) 16.915 2.106 ( 0.802 0.000 11.963) 11.990 2.336 ( -3.564 0.000 10.243) 10.845 2.350 ( -3.960 0.000 5.814) 7.035 2.458 ( 0.947 0.000 6.004) 6.078 2.508 ( -2.882 0.000 6.545) 7.151 3.043 ( 6.782 0.000 -0.690) 6.817 3.118 ( -0.584 0.000 4.271) 4.310 3.161 ( 4.252 0.000 -1.274) 4.439 3.230 ( -2.351 0.000 1.714) 2.910 3.486 ( 1.684 0.000 7.537) 7.722 3.515 ( -1.995 0.000 6.519) 6.818 3.612 ( 0.820 0.000 5.594) 5.654 3.640 ( -2.080 0.000 4.075) 4.575 3.771 ( 1.175 0.000 0.391) 1.239 3.796 ( -0.649 0.000 3.586) 3.644 3.933 ( 2.477 0.000 3.256) 4.091 3.951 ( 0.574 0.000 0.280) 0.639 4.107 ( 6.825 0.000 5.358) 8.677 4.204 ( 5.042 0.000 5.613) 7.545 4.221 ( -3.689 0.000 5.351) 6.500 4.281 ( -2.909 0.000 3.624) 4.647 4.468 ( 1.751 0.000 4.124) 4.481 4.519 ( -2.911 0.000 5.706) 6.405 4.553 ( 0.139 0.000 3.350) 3.353 4.572 ( -2.112 0.000 3.102) 3.753 5.363 ( 0.763 0.000 6.817) 6.859 5.382 ( -0.952 0.000 6.683) 6.750 5.448 ( 0.400 0.000 6.556) 6.568 5.450 ( 0.025 0.000 6.859) 6.859 5.801 ( 1.168 0.000 2.110) 2.412 5.825 ( -1.184 0.000 5.221) 5.354 5.857 ( 0.575 0.000 1.223) 1.352 5.875 ( -0.998 0.000 4.270) 4.385 6.501 ( 0.082 0.000 -7.701) 7.701 6.502 ( 0.060 0.000 -10.466) 10.466 6.508 ( 0.110 0.000 -7.825) 7.826 6.512 ( -0.328 0.000 -10.074) 10.079 6.561 ( 0.252 0.000 -7.422) 7.426 6.570 ( -0.597 0.000 -3.664) 3.712 6.577 ( 0.350 0.000 -6.184) 6.194 6.581 ( -0.101 0.000 -3.868) 3.869 10.376 ( 1.234 0.000 -1.541) 1.974 10.384 ( 1.736 0.000 -1.046) 2.027 10.388 ( 0.172 0.000 -1.008) 1.023 10.399 ( 0.649 0.000 -0.837) 1.059 10.498 ( -1.057 0.000 -5.687) 5.784 10.502 ( -1.666 0.000 -4.038) 4.368 10.518 ( -1.350 0.000 -5.173) 5.346 10.520 ( -1.405 0.000 -4.657) 4.864 10.877 ( 0.628 0.000 -8.889) 8.912 10.892 ( -0.799 0.000 -6.654) 6.702 10.942 ( 0.827 0.000 -5.035) 5.102 10.951 ( -0.016 0.000 -6.905) 6.905 11.141 ( 0.994 0.000 -4.714) 4.818 11.163 ( -0.981 0.000 -6.857) 6.926 11.165 ( 1.115 0.000 -5.759) 5.865 11.188 ( -0.655 0.000 -7.580) 7.608 11.291 ( 4.914 0.000 -7.239) 8.749 11.339 ( 5.849 0.000 -5.060) 7.733 11.391 ( -4.166 0.000 -4.186) 5.905 11.444 ( -4.053 0.000 -3.097) 5.101 12.204 ( 1.042 0.000 -4.689) 4.803 12.238 ( -2.166 0.000 -0.051) 2.166 12.255 ( 2.626 0.000 -3.904) 4.705 12.318 ( -3.249 0.000 0.740) 3.332 ======================= Grid point 65 (28/48) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 0.000 -1.304 18.637) 18.683 1.602 ( 0.000 -2.866 17.049) 17.288 1.813 ( 0.000 2.343 12.436) 12.655 1.831 ( 0.000 0.614 10.705) 10.723 2.054 ( 0.000 -0.321 5.467) 5.476 2.074 ( 0.000 -2.150 6.265) 6.623 2.151 ( 0.000 2.598 6.429) 6.934 2.184 ( 0.000 0.209 6.525) 6.529 2.429 ( 0.000 1.344 10.808) 10.892 2.467 ( 0.000 -1.502 13.290) 13.375 2.507 ( 0.000 0.957 14.326) 14.358 2.534 ( 0.000 -1.108 14.126) 14.169 2.859 ( 0.000 4.156 -3.450) 5.401 2.964 ( 0.000 -4.543 -1.423) 4.760 3.121 ( 0.000 2.422 10.562) 10.837 3.161 ( 0.000 -1.085 14.184) 14.225 3.464 ( 0.000 2.790 -0.548) 2.843 3.548 ( 0.000 -4.199 1.755) 4.551 3.652 ( 0.000 0.792 7.538) 7.579 3.681 ( 0.000 -1.960 6.642) 6.925 3.746 ( 0.000 1.542 3.289) 3.633 3.785 ( 0.000 -1.882 3.297) 3.796 3.852 ( 0.000 3.567 4.206) 5.515 3.882 ( 0.000 1.202 2.600) 2.864 3.956 ( 0.000 -0.888 3.438) 3.551 3.974 ( 0.000 -2.042 1.063) 2.302 4.299 ( 0.000 1.835 1.681) 2.488 4.337 ( 0.000 -1.330 2.595) 2.916 4.469 ( 0.000 1.647 4.573) 4.860 4.512 ( 0.000 -1.926 5.661) 5.980 4.617 ( 0.000 1.388 6.493) 6.640 4.647 ( 0.000 -1.086 5.460) 5.567 5.375 ( 0.000 1.101 6.166) 6.263 5.402 ( 0.000 -1.105 5.638) 5.745 5.412 ( 0.000 1.202 6.109) 6.226 5.442 ( 0.000 -1.222 6.431) 6.546 5.788 ( 0.000 1.679 -1.781) 2.448 5.829 ( 0.000 -1.714 -1.624) 2.361 5.870 ( 0.000 0.943 8.320) 8.373 5.892 ( 0.000 -0.806 7.784) 7.826 6.504 ( 0.000 0.309 -12.737) 12.741 6.506 ( 0.000 0.121 -5.614) 5.616 6.508 ( 0.000 -0.095 -5.113) 5.114 6.512 ( 0.000 -0.342 -13.201) 13.206 6.558 ( 0.000 0.094 -9.634) 9.635 6.560 ( 0.000 -0.052 -9.726) 9.726 6.586 ( 0.000 0.037 -0.340) 0.342 6.587 ( 0.000 -0.061 -0.098) 0.115 10.336 ( 0.000 0.293 -2.087) 2.108 10.348 ( 0.000 -0.663 -1.818) 1.935 10.355 ( 0.000 0.816 -1.981) 2.142 10.369 ( 0.000 -0.379 -2.112) 2.146 10.551 ( 0.000 0.144 -4.769) 4.771 10.559 ( 0.000 -0.464 -3.468) 3.499 10.581 ( 0.000 0.180 -3.742) 3.746 10.582 ( 0.000 0.105 -4.468) 4.469 10.882 ( 0.000 1.460 -10.358) 10.461 10.917 ( 0.000 -1.259 -7.022) 7.134 10.918 ( 0.000 0.145 -0.218) 0.262 10.926 ( 0.000 -0.591 -2.439) 2.509 11.098 ( 0.000 0.834 -6.481) 6.534 11.115 ( 0.000 -0.243 -4.844) 4.850 11.122 ( 0.000 0.157 -2.776) 2.780 11.136 ( 0.000 -0.704 -1.129) 1.330 11.236 ( 0.000 0.398 -13.094) 13.100 11.244 ( 0.000 -0.291 -13.905) 13.909 11.484 ( 0.000 0.926 -3.455) 3.577 11.506 ( 0.000 -0.883 -2.736) 2.875 12.198 ( 0.000 -0.090 -9.866) 9.866 12.199 ( 0.000 -0.136 -9.325) 9.326 12.330 ( 0.000 2.011 4.208) 4.664 12.377 ( 0.000 -1.817 4.656) 4.997 ======================= Grid point 66 (29/48) ======================= q-point: ( 0.20 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 2.910 1.450 18.269) 18.556 1.678 ( 5.380 -4.228 15.398) 16.850 1.771 ( -2.973 3.109 13.234) 13.916 1.823 ( -2.090 -1.266 13.092) 13.318 1.980 ( -6.100 1.001 6.353) 8.864 2.013 ( -5.119 -1.976 6.901) 8.816 2.083 ( -4.650 2.077 14.626) 15.487 2.118 ( -3.250 -0.110 11.136) 11.601 2.393 ( -3.546 0.640 9.877) 10.514 2.437 ( -3.888 -2.060 11.160) 11.997 2.491 ( -1.297 1.633 10.380) 10.587 2.534 ( -0.550 -1.267 10.634) 10.723 2.918 ( 5.658 3.126 -3.001) 7.127 3.001 ( 3.557 -3.882 -1.349) 5.435 3.155 ( 2.885 3.252 7.812) 8.940 3.218 ( 2.529 -2.084 8.682) 9.280 3.473 ( 1.594 2.979 3.685) 5.000 3.553 ( 0.798 -3.527 4.686) 5.919 3.600 ( -3.453 1.501 5.736) 6.861 3.646 ( -2.659 -2.522 5.085) 6.268 3.786 ( 2.184 1.634 3.393) 4.353 3.825 ( 1.721 -0.501 3.009) 3.503 3.841 ( 1.562 1.953 2.578) 3.592 3.905 ( 0.674 -2.083 -0.297) 2.210 4.007 ( 5.753 2.293 5.390) 8.211 4.059 ( 6.159 -1.971 4.787) 8.046 4.282 ( -1.478 1.579 2.807) 3.543 4.318 ( -1.777 -1.309 3.058) 3.772 4.471 ( 0.124 1.756 3.953) 4.327 4.517 ( 0.062 -2.078 4.901) 5.324 4.595 ( -1.849 1.264 5.881) 6.293 4.620 ( -2.340 -0.811 4.905) 5.495 5.375 ( 0.147 1.516 6.362) 6.541 5.408 ( -0.210 0.258 6.039) 6.048 5.415 ( 0.728 -0.599 6.311) 6.381 5.439 ( -0.219 -1.132 6.534) 6.635 5.796 ( 0.738 1.465 -0.724) 1.793 5.832 ( 0.312 -1.509 -0.812) 1.742 5.860 ( -0.918 0.979 7.419) 7.540 5.883 ( -0.817 -0.877 6.915) 7.018 6.503 ( -0.088 0.159 -10.633) 10.634 6.504 ( -0.255 0.021 -6.837) 6.841 6.507 ( 0.073 0.129 -7.383) 7.384 6.513 ( -0.015 -0.313 -11.850) 11.854 6.560 ( 0.166 0.160 -9.366) 9.369 6.565 ( 0.387 -0.192 -8.365) 8.376 6.583 ( -0.373 0.040 -1.030) 1.096 6.584 ( -0.207 -0.015 -1.280) 1.297 10.351 ( 1.339 0.333 -1.968) 2.404 10.359 ( 0.989 0.075 -1.735) 1.998 10.366 ( 1.086 -0.037 -1.874) 2.166 10.375 ( 0.617 -0.336 -1.718) 1.856 10.529 ( -1.809 0.040 -4.694) 5.031 10.535 ( -1.956 -0.521 -3.682) 4.202 10.561 ( -1.703 0.304 -4.011) 4.369 10.563 ( -1.781 0.154 -4.289) 4.647 10.883 ( 0.029 1.186 -9.590) 9.663 10.906 ( -0.783 -0.596 -5.535) 5.622 10.925 ( 0.705 0.137 -2.964) 3.050 10.935 ( 0.781 -0.707 -6.381) 6.467 11.126 ( 0.770 0.503 -2.472) 2.637 11.139 ( 0.615 -0.465 -2.457) 2.575 11.148 ( 3.454 0.634 -4.277) 5.534 11.166 ( 3.026 -0.695 -5.078) 5.952 11.238 ( 1.200 0.096 -12.028) 12.088 11.242 ( 0.232 -0.162 -13.151) 13.154 11.466 ( -1.841 0.993 -3.326) 3.929 11.490 ( -1.716 -0.950 -2.692) 3.331 12.198 ( 0.240 0.281 -8.272) 8.281 12.208 ( 0.789 -0.532 -7.968) 8.025 12.309 ( -1.854 1.982 3.107) 4.125 12.355 ( -2.042 -1.750 3.606) 4.499 ======================= Grid point 67 (30/48) ======================= q-point: ( 0.40 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 2.409 3.465 13.632) 14.270 1.707 ( -2.010 2.732 14.086) 14.489 1.762 ( 0.012 -2.462 10.893) 11.168 1.764 ( -1.182 -1.719 14.460) 14.609 1.887 ( -0.489 2.794 15.615) 15.870 1.955 ( -2.388 -0.557 17.800) 17.968 1.993 ( -0.385 -0.621 17.941) 17.956 2.069 ( -3.123 -3.763 15.798) 16.538 2.334 ( -1.335 0.734 6.268) 6.450 2.356 ( -2.845 -0.561 5.355) 6.090 2.462 ( -0.442 0.892 7.505) 7.571 2.493 ( -2.740 -1.352 7.557) 8.151 3.041 ( 4.585 0.281 -0.313) 4.604 3.070 ( 1.764 -2.294 0.604) 2.956 3.206 ( 1.927 2.065 2.279) 3.630 3.232 ( -0.559 -0.262 2.447) 2.524 3.513 ( 1.408 2.275 6.847) 7.351 3.541 ( -1.927 2.043 5.750) 6.399 3.574 ( 0.886 -2.697 5.976) 6.616 3.597 ( -1.675 -2.735 4.751) 5.732 3.817 ( 1.374 3.044 0.771) 3.428 3.837 ( -0.155 2.570 2.234) 3.408 3.900 ( 2.464 -2.099 3.095) 4.478 3.920 ( 0.442 -2.454 1.494) 2.907 4.138 ( 6.093 2.241 5.426) 8.461 4.185 ( 5.251 -1.623 5.658) 7.888 4.237 ( -3.241 1.286 4.605) 5.776 4.267 ( -3.047 -1.155 3.846) 5.041 4.475 ( 0.535 0.737 3.904) 4.009 4.500 ( -1.601 -1.304 4.265) 4.738 4.564 ( -0.677 0.676 4.229) 4.336 4.573 ( -1.604 -0.092 3.837) 4.160 5.383 ( 0.610 1.600 6.743) 6.957 5.397 ( -0.682 1.058 6.658) 6.776 5.429 ( 0.500 -1.331 6.686) 6.836 5.435 ( -0.151 -1.198 6.737) 6.844 5.815 ( 1.035 1.131 1.891) 2.435 5.837 ( -1.120 0.962 4.888) 5.106 5.843 ( 0.692 -1.103 1.550) 2.024 5.862 ( -1.081 -0.996 4.499) 4.733 6.501 ( -0.005 0.028 -9.129) 9.129 6.502 ( -0.038 -0.040 -9.519) 9.520 6.508 ( 0.046 0.036 -8.121) 8.121 6.510 ( -0.160 -0.123 -9.037) 9.039 6.565 ( 0.264 0.282 -7.420) 7.430 6.570 ( -0.070 -0.093 -5.864) 5.865 6.577 ( -0.042 0.024 -4.460) 4.460 6.579 ( -0.188 -0.159 -3.641) 3.649 10.381 ( 1.058 0.427 -1.378) 1.789 10.385 ( 1.395 0.072 -1.012) 1.725 10.387 ( 0.507 -0.064 -1.064) 1.181 10.393 ( 0.790 -0.475 -1.085) 1.424 10.495 ( -1.119 -0.122 -5.265) 5.384 10.496 ( -1.357 -0.262 -4.633) 4.835 10.523 ( -1.488 0.219 -4.818) 5.047 10.523 ( -1.508 0.167 -4.698) 4.937 10.885 ( 0.251 0.540 -8.523) 8.544 10.892 ( -0.459 -0.048 -7.293) 7.308 10.943 ( 0.741 0.137 -5.455) 5.506 10.948 ( 0.288 -0.248 -6.519) 6.530 11.144 ( 0.937 0.232 -4.693) 4.792 11.152 ( 0.611 -0.485 -5.110) 5.169 11.174 ( -0.529 0.445 -7.418) 7.450 11.184 ( -0.745 -0.355 -7.639) 7.684 11.300 ( 5.045 0.777 -6.565) 8.317 11.323 ( 5.278 -1.105 -5.480) 7.688 11.407 ( -3.774 1.112 -3.902) 5.541 11.432 ( -3.950 -0.976 -3.357) 5.275 12.213 ( 1.264 0.724 -4.385) 4.621 12.231 ( 0.861 -0.710 -3.164) 3.355 12.270 ( -1.068 1.294 -0.800) 1.859 12.302 ( -2.794 -1.307 0.450) 3.117 ======================= Grid point 75 (31/48) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 0.000 0.000 9.531) 9.531 1.958 ( 0.000 0.000 9.815) 9.815 1.970 ( 0.000 0.000 15.921) 15.921 2.003 ( 0.000 0.000 10.981) 10.981 2.180 ( 0.000 0.000 11.017) 11.017 2.189 ( 0.000 0.000 4.233) 4.233 2.309 ( 0.000 0.000 10.524) 10.524 2.328 ( 0.000 0.000 7.774) 7.774 2.569 ( 0.000 0.000 5.426) 5.426 2.641 ( 0.000 0.000 3.072) 3.072 2.666 ( 0.000 0.000 -8.558) 8.558 2.831 ( 0.000 0.000 14.075) 14.075 2.841 ( 0.000 0.000 17.035) 17.035 2.936 ( 0.000 0.000 -5.980) 5.980 3.145 ( 0.000 0.000 -1.797) 1.797 3.317 ( 0.000 0.000 1.261) 1.261 3.377 ( 0.000 0.000 -3.532) 3.532 3.608 ( 0.000 0.000 -4.259) 4.259 3.745 ( 0.000 0.000 2.344) 2.344 3.748 ( 0.000 0.000 1.200) 1.200 3.823 ( 0.000 0.000 0.469) 0.469 3.850 ( 0.000 0.000 0.253) 0.253 3.854 ( 0.000 0.000 2.875) 2.875 3.909 ( 0.000 0.000 -1.164) 1.164 3.971 ( 0.000 0.000 0.083) 0.083 4.004 ( 0.000 0.000 2.073) 2.073 4.172 ( 0.000 0.000 -8.795) 8.795 4.294 ( 0.000 0.000 -6.285) 6.285 4.451 ( 0.000 0.000 -4.392) 4.392 4.568 ( 0.000 0.000 -2.894) 2.894 4.587 ( 0.000 0.000 -7.365) 7.365 4.618 ( 0.000 0.000 -8.474) 8.474 5.525 ( 0.000 0.000 8.943) 8.943 5.540 ( 0.000 0.000 7.870) 7.870 5.569 ( 0.000 0.000 8.769) 8.769 5.609 ( 0.000 0.000 8.277) 8.277 5.788 ( 0.000 0.000 3.297) 3.297 5.872 ( 0.000 0.000 3.091) 3.091 6.040 ( 0.000 0.000 9.102) 9.102 6.057 ( 0.000 0.000 7.393) 7.393 6.332 ( 0.000 0.000 -5.473) 5.473 6.336 ( 0.000 0.000 -4.575) 4.575 6.336 ( 0.000 0.000 -3.875) 3.875 6.358 ( 0.000 0.000 -4.610) 4.610 6.499 ( 0.000 0.000 -2.235) 2.235 6.500 ( 0.000 0.000 -2.136) 2.136 6.562 ( 0.000 0.000 -2.222) 2.222 6.568 ( 0.000 0.000 -2.189) 2.189 10.288 ( 0.000 0.000 -2.299) 2.299 10.303 ( 0.000 0.000 -2.135) 2.135 10.315 ( 0.000 0.000 -2.895) 2.895 10.323 ( 0.000 0.000 -2.396) 2.396 10.450 ( 0.000 0.000 -4.676) 4.676 10.477 ( 0.000 0.000 -4.744) 4.744 10.505 ( 0.000 0.000 -3.614) 3.614 10.518 ( 0.000 0.000 -2.579) 2.579 10.689 ( 0.000 0.000 -6.914) 6.914 10.803 ( 0.000 0.000 -5.145) 5.145 10.901 ( 0.000 0.000 -2.439) 2.439 10.904 ( 0.000 0.000 -1.316) 1.316 10.975 ( 0.000 0.000 -5.259) 5.259 10.986 ( 0.000 0.000 -8.524) 8.524 11.050 ( 0.000 0.000 -3.840) 3.840 11.053 ( 0.000 0.000 -4.887) 4.887 11.072 ( 0.000 0.000 -3.140) 3.140 11.076 ( 0.000 0.000 -4.915) 4.915 11.476 ( 0.000 0.000 2.884) 2.884 11.532 ( 0.000 0.000 2.810) 2.810 12.030 ( 0.000 0.000 -7.347) 7.347 12.043 ( 0.000 0.000 -7.109) 7.109 12.374 ( 0.000 0.000 2.865) 2.865 12.483 ( 0.000 0.000 3.615) 3.615 ======================= Grid point 76 (32/48) ======================= q-point: ( 0.20 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( -0.521 0.000 12.220) 12.231 1.958 ( -0.177 0.000 13.696) 13.697 2.002 ( 1.383 0.000 12.072) 12.151 2.036 ( 3.081 0.000 10.081) 10.542 2.117 ( -2.054 0.000 10.093) 10.300 2.215 ( 2.567 0.000 9.553) 9.892 2.274 ( -3.231 0.000 10.040) 10.547 2.319 ( -0.384 0.000 9.542) 9.549 2.542 ( -3.434 0.000 4.130) 5.371 2.667 ( 0.520 0.000 4.379) 4.410 2.683 ( -8.856 0.000 13.734) 16.342 2.766 ( 9.185 0.000 -6.784) 11.418 2.777 ( -7.785 0.000 12.995) 15.148 2.960 ( 3.274 0.000 -7.589) 8.266 3.153 ( 0.006 0.000 -0.858) 0.858 3.282 ( -2.965 0.000 -1.814) 3.475 3.466 ( 6.323 0.000 -1.175) 6.431 3.649 ( -4.439 0.000 1.691) 4.750 3.663 ( 3.039 0.000 -0.748) 3.130 3.737 ( -3.800 0.000 0.317) 3.813 3.767 ( -2.034 0.000 -1.537) 2.549 3.865 ( 2.552 0.000 2.916) 3.875 3.869 ( -2.897 0.000 -3.699) 4.698 3.918 ( 2.641 0.000 0.855) 2.776 4.005 ( 6.273 0.000 -0.301) 6.281 4.144 ( 6.988 0.000 1.951) 7.255 4.186 ( 1.495 0.000 -8.285) 8.419 4.292 ( -0.658 0.000 -5.421) 5.460 4.434 ( -1.002 0.000 -4.923) 5.024 4.553 ( -1.417 0.000 -3.984) 4.228 4.558 ( -2.487 0.000 -7.396) 7.803 4.588 ( -2.778 0.000 -7.636) 8.125 5.522 ( 0.015 0.000 9.018) 9.018 5.542 ( 0.117 0.000 7.978) 7.979 5.586 ( 1.255 0.000 8.622) 8.713 5.610 ( 0.109 0.000 8.549) 8.550 5.817 ( 2.605 0.000 3.886) 4.678 5.884 ( 1.263 0.000 3.557) 3.774 6.016 ( -2.240 0.000 8.493) 8.784 6.039 ( -1.769 0.000 7.329) 7.540 6.330 ( -0.097 0.000 -4.377) 4.379 6.334 ( 0.232 0.000 -5.225) 5.230 6.345 ( 0.309 0.000 -4.251) 4.262 6.354 ( -0.312 0.000 -4.631) 4.642 6.496 ( 0.149 0.000 -2.214) 2.219 6.512 ( 0.687 0.000 -2.292) 2.393 6.555 ( -0.729 0.000 -2.207) 2.324 6.558 ( -0.815 0.000 -2.262) 2.404 10.307 ( 0.577 0.000 -2.647) 2.709 10.308 ( 1.830 0.000 -2.099) 2.785 10.330 ( 1.411 0.000 -2.664) 3.015 10.339 ( 1.292 0.000 -2.449) 2.769 10.428 ( -1.942 0.000 -4.545) 4.942 10.461 ( -1.537 0.000 -4.450) 4.708 10.480 ( -2.149 0.000 -3.449) 4.064 10.494 ( -2.282 0.000 -2.551) 3.423 10.700 ( 1.098 0.000 -6.723) 6.812 10.814 ( 0.973 0.000 -5.092) 5.185 10.846 ( -3.653 0.000 -3.268) 4.901 10.869 ( -1.516 0.000 -2.767) 3.156 10.985 ( -0.210 0.000 -9.089) 9.091 11.004 ( 1.030 0.000 -8.144) 8.209 11.042 ( -0.732 0.000 -4.461) 4.520 11.058 ( -1.551 0.000 -5.492) 5.707 11.111 ( 5.563 0.000 -1.692) 5.815 11.160 ( 6.742 0.000 -1.025) 6.819 11.456 ( -2.239 0.000 2.361) 3.254 11.515 ( -2.011 0.000 2.421) 3.147 12.055 ( 2.609 0.000 -5.915) 6.465 12.084 ( 3.905 0.000 -5.666) 6.881 12.339 ( -3.272 0.000 2.416) 4.067 12.444 ( -3.732 0.000 2.972) 4.770 ======================= Grid point 77 (33/48) ======================= q-point: ( 0.40 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -0.537 0.000 14.319) 14.329 1.932 ( -1.543 0.000 14.566) 14.647 2.015 ( 1.114 0.000 12.232) 12.283 2.064 ( -2.132 0.000 13.952) 14.114 2.158 ( 5.372 0.000 14.696) 15.648 2.254 ( 2.542 0.000 7.806) 8.210 2.283 ( -3.695 0.000 12.738) 13.263 2.309 ( 3.330 0.000 9.722) 10.277 2.465 ( -1.107 0.000 6.359) 6.455 2.569 ( -0.768 0.000 8.010) 8.047 2.589 ( -9.238 0.000 10.807) 14.217 2.623 ( -3.854 0.000 5.123) 6.411 2.972 ( 9.332 0.000 -5.470) 10.817 3.075 ( 6.891 0.000 -6.715) 9.622 3.113 ( -4.229 0.000 -2.908) 5.132 3.202 ( -4.973 0.000 -3.589) 6.133 3.560 ( 1.936 0.000 0.147) 1.941 3.583 ( -1.747 0.000 0.868) 1.950 3.657 ( -1.480 0.000 -1.229) 1.924 3.665 ( -2.422 0.000 -0.712) 2.525 3.782 ( 3.168 0.000 0.199) 3.174 3.861 ( -3.045 0.000 2.306) 3.820 3.907 ( 4.389 0.000 -4.437) 6.241 3.954 ( 0.314 0.000 -1.296) 1.334 4.128 ( 5.403 0.000 -2.224) 5.843 4.214 ( -1.294 0.000 -5.140) 5.301 4.248 ( 2.548 0.000 -0.591) 2.616 4.258 ( -0.691 0.000 -4.155) 4.212 4.444 ( 2.150 0.000 -5.599) 5.998 4.506 ( -2.747 0.000 -5.891) 6.500 4.518 ( -1.477 0.000 -5.742) 5.929 4.520 ( -2.580 0.000 -7.362) 7.801 5.529 ( 0.567 0.000 8.797) 8.815 5.540 ( -0.356 0.000 8.349) 8.357 5.607 ( 0.690 0.000 8.643) 8.670 5.613 ( 0.082 0.000 8.770) 8.771 5.883 ( 3.543 0.000 5.406) 6.463 5.926 ( 2.750 0.000 4.982) 5.691 5.956 ( -3.422 0.000 7.206) 7.977 5.988 ( -3.014 0.000 6.507) 7.171 6.333 ( 0.376 0.000 -4.581) 4.596 6.339 ( 0.125 0.000 -4.727) 4.728 6.346 ( -0.327 0.000 -4.703) 4.714 6.347 ( -0.085 0.000 -4.438) 4.439 6.507 ( 0.912 0.000 -2.313) 2.486 6.527 ( 0.758 0.000 -2.357) 2.475 6.531 ( -1.344 0.000 -2.294) 2.658 6.542 ( -0.780 0.000 -2.317) 2.444 10.331 ( 1.809 0.000 -3.290) 3.755 10.359 ( 2.968 0.000 -1.538) 3.343 10.368 ( 1.389 0.000 -1.045) 1.738 10.372 ( 1.828 0.000 -2.479) 3.080 10.381 ( -1.498 0.000 -5.639) 5.834 10.420 ( -2.125 0.000 -4.292) 4.789 10.427 ( -2.813 0.000 -3.226) 4.280 10.433 ( -3.308 0.000 -2.779) 4.320 10.732 ( 1.987 0.000 -6.175) 6.487 10.780 ( -2.719 0.000 -5.028) 5.716 10.836 ( 1.008 0.000 -4.832) 4.936 10.851 ( -0.535 0.000 -4.067) 4.102 10.987 ( 0.663 0.000 -8.171) 8.198 11.015 ( -1.822 0.000 -6.513) 6.763 11.017 ( 0.492 0.000 -7.684) 7.700 11.030 ( -0.869 0.000 -6.196) 6.256 11.247 ( 6.986 0.000 -0.302) 6.993 11.308 ( 7.196 0.000 -0.002) 7.196 11.377 ( -5.329 0.000 0.950) 5.413 11.440 ( -5.258 0.000 1.153) 5.383 12.137 ( 5.102 0.000 -2.427) 5.650 12.197 ( 6.702 0.000 -2.219) 7.060 12.248 ( -5.299 0.000 0.741) 5.351 12.337 ( -6.435 0.000 1.004) 6.513 ======================= Grid point 80 (34/48) ======================= q-point: ( 0.00 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 0.000 -1.403 11.654) 11.738 1.892 ( 0.000 -3.166 13.408) 13.777 2.054 ( 0.000 3.597 9.374) 10.041 2.072 ( 0.000 2.289 12.921) 13.122 2.166 ( 0.000 -1.174 5.535) 5.658 2.169 ( 0.000 -0.862 10.300) 10.336 2.309 ( 0.000 0.218 8.922) 8.924 2.323 ( 0.000 -0.690 7.177) 7.210 2.591 ( 0.000 1.560 5.264) 5.491 2.625 ( 0.000 -1.276 3.640) 3.857 2.709 ( 0.000 3.703 -4.942) 6.176 2.801 ( 0.000 -3.571 7.569) 8.369 2.854 ( 0.000 1.833 11.862) 12.003 2.902 ( 0.000 -2.261 2.413) 3.307 3.201 ( 0.000 4.220 -1.318) 4.421 3.288 ( 0.000 -2.770 0.486) 2.812 3.412 ( 0.000 3.116 -3.621) 4.777 3.516 ( 0.000 -5.838 -4.151) 7.163 3.741 ( 0.000 -0.195 1.610) 1.621 3.746 ( 0.000 -0.663 0.949) 1.158 3.814 ( 0.000 0.780 1.858) 2.015 3.833 ( 0.000 -0.915 0.977) 1.338 3.908 ( 0.000 2.529 -0.058) 2.530 3.939 ( 0.000 1.467 -2.934) 3.280 3.958 ( 0.000 -0.759 2.738) 2.841 3.987 ( 0.000 -1.477 1.947) 2.444 4.224 ( 0.000 3.507 -7.132) 7.947 4.281 ( 0.000 -1.379 -6.170) 6.322 4.469 ( 0.000 1.730 -4.458) 4.782 4.526 ( 0.000 -2.910 -3.879) 4.849 4.600 ( 0.000 0.674 -7.226) 7.258 4.613 ( 0.000 -0.440 -8.047) 8.059 5.535 ( 0.000 0.834 8.879) 8.918 5.552 ( 0.000 0.178 8.222) 8.224 5.562 ( 0.000 0.321 8.581) 8.587 5.592 ( 0.000 -1.368 8.215) 8.328 5.809 ( 0.000 1.679 3.232) 3.642 5.850 ( 0.000 -1.716 3.130) 3.569 6.046 ( 0.000 0.408 8.668) 8.678 6.054 ( 0.000 -0.282 7.815) 7.820 6.332 ( 0.000 0.091 -4.812) 4.813 6.335 ( 0.000 -0.111 -4.592) 4.593 6.342 ( 0.000 0.452 -4.485) 4.508 6.353 ( 0.000 -0.404 -4.648) 4.666 6.499 ( 0.000 -0.002 -2.239) 2.239 6.499 ( 0.000 -0.023 -2.187) 2.188 6.564 ( 0.000 0.127 -2.193) 2.197 6.567 ( 0.000 -0.125 -2.179) 2.183 10.291 ( 0.000 0.333 -2.250) 2.274 10.303 ( 0.000 -0.700 -2.478) 2.575 10.312 ( 0.000 0.624 -2.427) 2.506 10.323 ( 0.000 -0.274 -2.635) 2.649 10.456 ( 0.000 0.532 -4.630) 4.661 10.470 ( 0.000 -0.572 -4.650) 4.685 10.510 ( 0.000 0.379 -3.254) 3.276 10.517 ( 0.000 -0.155 -2.790) 2.794 10.714 ( 0.000 2.147 -6.693) 7.029 10.771 ( 0.000 -2.464 -5.820) 6.320 10.904 ( 0.000 0.133 -1.896) 1.900 10.904 ( 0.000 0.038 -1.380) 1.380 10.980 ( 0.000 0.337 -6.036) 6.046 10.985 ( 0.000 -0.104 -7.745) 7.746 11.050 ( 0.000 0.101 -4.357) 4.358 11.054 ( 0.000 -0.054 -5.002) 5.003 11.071 ( 0.000 -0.110 -3.400) 3.402 11.071 ( 0.000 -0.224 -4.242) 4.248 11.491 ( 0.000 1.167 2.848) 3.078 11.519 ( 0.000 -1.095 2.813) 3.019 12.032 ( 0.000 0.157 -7.282) 7.284 12.038 ( 0.000 -0.341 -7.158) 7.167 12.403 ( 0.000 2.301 3.056) 3.825 12.458 ( 0.000 -2.124 3.436) 4.040 ======================= Grid point 81 (35/48) ======================= q-point: ( 0.20 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 1.961 -0.455 12.827) 12.984 1.931 ( 3.029 -3.140 11.645) 12.435 2.038 ( -1.439 3.829 12.329) 12.990 2.079 ( -0.249 0.803 11.621) 11.651 2.129 ( -0.994 1.008 10.215) 10.312 2.170 ( 0.801 -2.793 10.167) 10.574 2.286 ( -1.527 0.627 8.727) 8.882 2.306 ( -0.758 -1.020 8.229) 8.327 2.568 ( -3.689 2.268 6.621) 7.912 2.630 ( -1.673 -2.754 6.254) 7.036 2.712 ( -7.244 2.027 11.854) 14.039 2.748 ( -2.232 -0.994 6.971) 7.387 2.824 ( 3.248 3.020 -1.942) 4.841 2.905 ( 3.677 -3.885 -6.513) 8.428 3.199 ( -0.593 3.270 -1.575) 3.678 3.263 ( -2.307 -1.931 -1.757) 3.484 3.497 ( 6.247 2.854 -1.482) 7.026 3.588 ( 5.007 -4.756 -1.369) 7.040 3.666 ( -4.043 1.010 1.320) 4.372 3.699 ( -3.397 -1.852 0.594) 3.914 3.809 ( -3.073 2.170 -1.602) 4.089 3.847 ( -3.484 -1.168 -1.788) 4.087 3.883 ( 3.252 0.591 1.223) 3.525 3.899 ( 3.170 -0.975 0.311) 3.331 4.057 ( 6.060 3.267 0.783) 6.929 4.119 ( 6.658 -2.070 1.399) 7.112 4.222 ( 0.013 2.668 -6.944) 7.439 4.275 ( -0.870 -1.608 -5.654) 5.942 4.455 ( -0.950 1.884 -5.099) 5.518 4.511 ( -1.410 -2.731 -4.882) 5.769 4.573 ( -2.311 0.761 -7.155) 7.557 4.587 ( -2.330 -0.358 -7.221) 7.596 5.538 ( 0.326 1.224 8.886) 8.976 5.556 ( 0.178 0.807 8.151) 8.193 5.573 ( 0.921 -0.705 8.699) 8.776 5.593 ( 0.148 -1.305 8.451) 8.552 5.833 ( 2.255 1.331 3.793) 4.609 5.867 ( 1.589 -1.395 3.627) 4.198 6.023 ( -2.134 0.531 8.213) 8.502 6.034 ( -1.902 -0.416 7.628) 7.873 6.333 ( -0.029 0.176 -4.450) 4.454 6.335 ( 0.141 0.002 -4.938) 4.940 6.345 ( 0.157 0.118 -4.424) 4.428 6.351 ( -0.171 -0.287 -4.676) 4.688 6.499 ( 0.261 0.289 -2.250) 2.283 6.507 ( 0.521 -0.344 -2.291) 2.375 6.556 ( -0.715 0.080 -2.210) 2.324 6.558 ( -0.765 -0.044 -2.239) 2.367 10.307 ( 1.371 0.333 -2.393) 2.778 10.319 ( 1.403 -0.077 -2.362) 2.748 10.321 ( 1.119 0.109 -2.613) 2.845 10.334 ( 1.048 -0.469 -2.550) 2.797 10.436 ( -1.819 0.621 -4.396) 4.798 10.452 ( -1.674 -0.684 -4.291) 4.656 10.487 ( -2.141 0.404 -3.266) 3.926 10.493 ( -2.191 -0.140 -2.849) 3.597 10.723 ( 0.800 1.951 -6.489) 6.823 10.776 ( 0.235 -2.457 -5.679) 6.192 10.862 ( -2.246 0.621 -2.997) 3.796 10.869 ( -1.685 -0.080 -2.719) 3.199 10.990 ( -0.016 0.401 -8.930) 8.939 11.000 ( 0.593 -0.355 -8.451) 8.479 11.045 ( -0.841 0.272 -4.704) 4.786 11.053 ( -1.230 -0.365 -5.223) 5.378 11.122 ( 5.800 0.932 -1.510) 6.065 11.147 ( 6.383 -1.063 -1.178) 6.577 11.471 ( -2.161 1.234 2.376) 3.441 11.501 ( -2.060 -1.153 2.405) 3.370 12.060 ( 2.915 0.471 -5.846) 6.549 12.074 ( 3.549 -0.673 -5.715) 6.761 12.368 ( -3.355 2.221 2.549) 4.763 12.420 ( -3.597 -2.025 2.835) 5.007 ======================= Grid point 82 (36/48) ======================= q-point: ( 0.40 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 1.567 1.584 13.434) 13.618 1.972 ( -0.646 0.569 12.482) 12.512 1.993 ( -0.402 0.072 13.680) 13.686 2.044 ( -3.152 -1.885 13.860) 14.338 2.175 ( 4.742 1.669 12.536) 13.506 2.228 ( 2.609 -2.594 10.632) 11.251 2.288 ( 1.192 0.915 8.170) 8.307 2.307 ( 1.096 -0.286 13.296) 13.344 2.467 ( -3.751 1.096 7.727) 8.659 2.528 ( -6.958 -3.665 10.496) 13.115 2.599 ( -2.409 1.872 6.512) 7.191 2.630 ( -4.729 -0.560 6.582) 8.124 2.983 ( 7.554 1.047 -4.626) 8.919 3.022 ( 4.999 -2.442 -4.456) 7.128 3.168 ( -1.816 2.445 -4.628) 5.540 3.201 ( -3.673 -0.510 -4.174) 5.584 3.583 ( 1.364 1.930 0.211) 2.373 3.603 ( -1.700 1.555 0.782) 2.433 3.631 ( -0.455 -1.938 -0.389) 2.028 3.643 ( -1.845 -1.745 0.232) 2.550 3.807 ( 2.994 1.814 -1.764) 3.920 3.846 ( 1.594 -1.387 -2.403) 3.200 3.919 ( 0.607 0.995 -0.076) 1.168 3.943 ( 0.195 -0.910 -0.224) 0.958 4.158 ( 3.619 2.332 -2.410) 4.934 4.210 ( -0.129 -1.594 -2.846) 3.265 4.232 ( 1.546 0.209 -3.837) 4.142 4.250 ( -0.413 -0.869 -3.828) 3.947 4.448 ( 0.454 0.586 -5.639) 5.688 4.474 ( -1.930 -1.671 -5.753) 6.294 4.529 ( -1.235 0.822 -6.754) 6.915 4.537 ( -1.870 0.262 -6.381) 6.655 5.548 ( 0.549 1.439 8.733) 8.867 5.556 ( -0.208 1.178 8.457) 8.541 5.591 ( 0.631 -1.250 8.677) 8.789 5.596 ( 0.031 -1.288 8.688) 8.783 5.893 ( 3.369 0.849 5.293) 6.331 5.915 ( 2.961 -0.895 5.075) 5.943 5.964 ( -3.336 0.688 7.057) 7.836 5.981 ( -3.149 -0.627 6.704) 7.434 6.334 ( 0.163 0.077 -4.551) 4.555 6.337 ( -0.066 -0.192 -4.585) 4.590 6.346 ( 0.047 0.106 -4.655) 4.656 6.348 ( -0.078 -0.020 -4.640) 4.641 6.510 ( 0.794 0.306 -2.319) 2.471 6.519 ( 0.502 -0.428 -2.327) 2.419 6.536 ( -0.902 0.256 -2.324) 2.506 6.541 ( -0.837 -0.140 -2.319) 2.469 10.337 ( 1.649 0.554 -3.353) 3.778 10.354 ( 1.362 -0.801 -3.256) 3.619 10.363 ( 2.607 0.079 -1.532) 3.024 10.366 ( 1.907 -0.158 -1.151) 2.233 10.395 ( -1.341 0.680 -4.303) 4.558 10.410 ( -2.049 -0.650 -3.870) 4.427 10.432 ( -2.850 0.292 -3.545) 4.558 10.436 ( -3.064 0.038 -3.217) 4.443 10.744 ( 1.130 0.930 -6.027) 6.202 10.767 ( -1.032 -1.001 -5.494) 5.679 10.843 ( 0.127 0.412 -4.530) 4.550 10.850 ( -0.448 -0.183 -4.168) 4.196 10.994 ( 0.559 0.513 -8.103) 8.139 11.007 ( 0.133 -0.573 -7.888) 7.910 11.021 ( -1.171 0.256 -6.284) 6.397 11.027 ( -1.039 -0.249 -6.212) 6.303 11.260 ( 6.877 1.066 -0.273) 6.965 11.289 ( 6.744 -1.370 -0.137) 6.883 11.396 ( -4.925 1.335 1.060) 5.212 11.426 ( -5.127 -1.142 1.145) 5.375 12.149 ( 5.310 0.990 -2.366) 5.897 12.176 ( 5.689 -1.330 -2.193) 6.240 12.276 ( -4.971 1.916 0.728) 5.377 12.318 ( -5.960 -1.582 0.928) 6.235 ======================= Grid point 90 (37/48) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 0.000 0.000 7.626) 7.626 2.134 ( 0.000 0.000 10.255) 10.255 2.198 ( 0.000 0.000 7.411) 7.411 2.227 ( 0.000 0.000 11.190) 11.190 2.321 ( 0.000 0.000 8.529) 8.529 2.427 ( 0.000 0.000 12.263) 12.263 2.449 ( 0.000 0.000 4.493) 4.493 2.477 ( 0.000 0.000 5.379) 5.379 2.511 ( 0.000 0.000 -6.235) 6.235 2.607 ( 0.000 0.000 -5.649) 5.649 2.617 ( 0.000 0.000 -0.642) 0.642 2.834 ( 0.000 0.000 -4.820) 4.820 3.044 ( 0.000 0.000 0.032) 0.032 3.047 ( 0.000 0.000 6.501) 6.501 3.130 ( 0.000 0.000 5.023) 5.023 3.285 ( 0.000 0.000 -3.229) 3.229 3.313 ( 0.000 0.000 -2.922) 2.922 3.490 ( 0.000 0.000 -5.708) 5.708 3.756 ( 0.000 0.000 -0.557) 0.557 3.766 ( 0.000 0.000 0.581) 0.581 3.823 ( 0.000 0.000 -3.764) 3.764 3.824 ( 0.000 0.000 1.520) 1.520 3.825 ( 0.000 0.000 -2.338) 2.338 3.861 ( 0.000 0.000 -2.519) 2.519 4.009 ( 0.000 0.000 2.764) 2.764 4.030 ( 0.000 0.000 -2.727) 2.727 4.059 ( 0.000 0.000 2.723) 2.723 4.190 ( 0.000 0.000 -3.127) 3.127 4.309 ( 0.000 0.000 -9.021) 9.021 4.372 ( 0.000 0.000 -13.249) 13.249 4.388 ( 0.000 0.000 -13.577) 13.577 4.468 ( 0.000 0.000 -5.991) 5.991 5.669 ( 0.000 0.000 5.433) 5.433 5.679 ( 0.000 0.000 5.991) 5.991 5.709 ( 0.000 0.000 5.189) 5.189 5.757 ( 0.000 0.000 6.479) 6.479 5.851 ( 0.000 0.000 2.308) 2.308 5.928 ( 0.000 0.000 1.948) 1.948 6.164 ( 0.000 0.000 3.721) 3.721 6.181 ( 0.000 0.000 5.015) 5.015 6.309 ( 0.000 0.000 2.156) 2.156 6.325 ( 0.000 0.000 2.640) 2.640 6.335 ( 0.000 0.000 2.725) 2.725 6.339 ( 0.000 0.000 1.140) 1.140 6.445 ( 0.000 0.000 -3.318) 3.318 6.457 ( 0.000 0.000 -2.008) 2.008 6.501 ( 0.000 0.000 -3.934) 3.934 6.504 ( 0.000 0.000 -4.299) 4.299 10.259 ( 0.000 0.000 -0.623) 0.623 10.263 ( 0.000 0.000 -1.662) 1.662 10.271 ( 0.000 0.000 -2.452) 2.452 10.278 ( 0.000 0.000 -0.692) 0.692 10.367 ( 0.000 0.000 -3.841) 3.841 10.397 ( 0.000 0.000 -3.433) 3.433 10.464 ( 0.000 0.000 -0.582) 0.582 10.476 ( 0.000 0.000 -1.642) 1.642 10.586 ( 0.000 0.000 -3.961) 3.961 10.739 ( 0.000 0.000 -1.669) 1.669 10.845 ( 0.000 0.000 -3.514) 3.514 10.848 ( 0.000 0.000 -1.965) 1.965 10.900 ( 0.000 0.000 -1.251) 1.251 10.911 ( 0.000 0.000 -1.829) 1.829 10.989 ( 0.000 0.000 -2.172) 2.172 10.993 ( 0.000 0.000 -3.191) 3.191 10.998 ( 0.000 0.000 -1.574) 1.574 11.041 ( 0.000 0.000 -0.722) 0.722 11.541 ( 0.000 0.000 3.063) 3.063 11.592 ( 0.000 0.000 2.800) 2.800 11.916 ( 0.000 0.000 -4.355) 4.355 11.929 ( 0.000 0.000 -4.429) 4.429 12.413 ( 0.000 0.000 1.232) 1.232 12.536 ( 0.000 0.000 1.783) 1.783 ======================= Grid point 91 (38/48) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 3.329 0.000 9.327) 9.903 2.164 ( 2.212 0.000 10.256) 10.492 2.230 ( 2.311 0.000 9.084) 9.373 2.238 ( 1.542 0.000 10.457) 10.570 2.320 ( 0.387 0.000 9.569) 9.576 2.396 ( 0.441 0.000 8.492) 8.503 2.443 ( -1.502 0.000 5.992) 6.177 2.467 ( 0.002 0.000 5.594) 5.594 2.568 ( 0.131 0.000 -1.008) 1.016 2.651 ( 6.420 0.000 -5.012) 8.144 2.680 ( 5.283 0.000 -3.743) 6.475 2.822 ( 0.037 0.000 -5.233) 5.233 2.905 ( -9.892 0.000 7.328) 12.310 2.947 ( -8.699 0.000 5.654) 10.375 3.130 ( -1.639 0.000 -1.669) 2.339 3.217 ( -4.035 0.000 -4.342) 5.928 3.419 ( 6.673 0.000 -2.688) 7.194 3.593 ( 7.764 0.000 -4.826) 9.142 3.677 ( -4.626 0.000 1.824) 4.972 3.721 ( -5.122 0.000 -1.285) 5.280 3.735 ( -4.124 0.000 0.152) 4.127 3.788 ( -4.618 0.000 -3.340) 5.699 3.849 ( 2.650 0.000 -4.805) 5.487 3.913 ( 1.508 0.000 -1.896) 2.423 4.025 ( 3.394 0.000 2.791) 4.395 4.028 ( 0.754 0.000 -4.873) 4.931 4.161 ( 4.954 0.000 0.064) 4.954 4.205 ( 0.908 0.000 -1.983) 2.181 4.296 ( -0.790 0.000 -8.029) 8.067 4.352 ( -1.092 0.000 -12.119) 12.168 4.388 ( -0.661 0.000 -11.245) 11.265 4.435 ( -2.900 0.000 -6.961) 7.541 5.665 ( -0.176 0.000 5.228) 5.231 5.680 ( 0.018 0.000 5.772) 5.772 5.726 ( 1.212 0.000 5.270) 5.408 5.758 ( 0.053 0.000 6.177) 6.177 5.887 ( 3.358 0.000 2.634) 4.268 5.949 ( 2.088 0.000 2.407) 3.187 6.138 ( -2.391 0.000 4.000) 4.660 6.159 ( -2.142 0.000 4.722) 5.185 6.314 ( 0.435 0.000 2.138) 2.182 6.321 ( -0.238 0.000 2.631) 2.642 6.335 ( -0.371 0.000 1.241) 1.296 6.337 ( 0.092 0.000 2.504) 2.506 6.448 ( 0.191 0.000 -2.732) 2.739 6.458 ( 0.280 0.000 -2.939) 2.952 6.494 ( -0.760 0.000 -4.229) 4.297 6.496 ( -0.570 0.000 -3.734) 3.777 10.255 ( -0.180 0.000 -2.316) 2.323 10.280 ( 1.936 0.000 -0.578) 2.020 10.288 ( 1.085 0.000 -2.208) 2.461 10.292 ( 1.170 0.000 -0.875) 1.461 10.353 ( -1.121 0.000 -3.349) 3.531 10.386 ( -1.045 0.000 -3.211) 3.377 10.444 ( -1.742 0.000 -0.438) 1.796 10.455 ( -1.915 0.000 -1.375) 2.357 10.598 ( 1.191 0.000 -3.951) 4.127 10.747 ( 0.687 0.000 -1.975) 2.091 10.795 ( -4.779 0.000 -1.548) 5.023 10.828 ( -2.204 0.000 -1.414) 2.618 10.864 ( -0.699 0.000 -3.783) 3.847 10.889 ( 0.540 0.000 -3.950) 3.987 10.970 ( -1.962 0.000 -3.071) 3.644 10.977 ( -1.239 0.000 -2.364) 2.669 11.093 ( 6.870 0.000 -0.516) 6.890 11.152 ( 7.619 0.000 -0.100) 7.620 11.504 ( -3.599 0.000 2.134) 4.184 11.562 ( -3.126 0.000 2.042) 3.734 11.967 ( 4.969 0.000 -3.178) 5.898 11.997 ( 6.279 0.000 -3.154) 7.026 12.373 ( -3.865 0.000 1.075) 4.011 12.488 ( -4.631 0.000 1.472) 4.859 ======================= Grid point 92 (39/48) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 1.015 0.000 12.785) 12.826 2.214 ( 0.326 0.000 14.269) 14.273 2.254 ( 2.260 0.000 11.402) 11.624 2.298 ( 2.077 0.000 8.594) 8.841 2.366 ( 3.636 0.000 4.813) 6.032 2.382 ( -2.199 0.000 7.131) 7.462 2.453 ( 1.601 0.000 8.120) 8.276 2.487 ( 0.163 0.000 6.689) 6.691 2.574 ( 3.608 0.000 3.490) 5.020 2.692 ( -8.637 0.000 6.733) 10.951 2.695 ( -0.678 0.000 1.083) 1.277 2.772 ( -7.786 0.000 5.867) 9.749 2.856 ( 10.429 0.000 -6.434) 12.254 2.921 ( 8.538 0.000 -7.846) 11.595 3.042 ( -6.864 0.000 -4.694) 8.316 3.099 ( -7.739 0.000 -6.620) 10.185 3.543 ( 3.919 0.000 -0.432) 3.943 3.594 ( -2.960 0.000 1.272) 3.222 3.621 ( -1.461 0.000 -1.082) 1.818 3.651 ( -3.445 0.000 0.121) 3.447 3.733 ( 2.695 0.000 -4.922) 5.612 3.799 ( 7.305 0.000 -5.829) 9.346 3.837 ( -5.241 0.000 -6.134) 8.068 3.899 ( -1.525 0.000 -2.850) 3.232 4.083 ( 2.551 0.000 -6.182) 6.688 4.085 ( 1.771 0.000 -0.847) 1.963 4.198 ( -0.697 0.000 -0.867) 1.113 4.211 ( -0.237 0.000 -2.553) 2.564 4.309 ( 1.918 0.000 -6.751) 7.018 4.339 ( -0.410 0.000 -9.774) 9.782 4.362 ( -1.193 0.000 -7.023) 7.123 4.376 ( -2.204 0.000 -7.867) 8.170 5.667 ( 0.364 0.000 5.050) 5.064 5.676 ( -0.399 0.000 5.273) 5.288 5.748 ( 0.810 0.000 5.355) 5.416 5.757 ( -0.161 0.000 5.631) 5.633 5.974 ( 4.748 0.000 3.453) 5.871 6.013 ( 3.947 0.000 3.399) 5.209 6.069 ( -4.206 0.000 4.098) 5.872 6.096 ( -3.796 0.000 4.160) 5.631 6.320 ( 0.130 0.000 2.270) 2.274 6.324 ( 0.377 0.000 2.290) 2.320 6.327 ( -0.223 0.000 1.549) 1.565 6.335 ( -0.329 0.000 2.259) 2.283 6.455 ( 0.597 0.000 -2.931) 2.991 6.469 ( 0.665 0.000 -3.565) 3.626 6.473 ( -1.113 0.000 -3.640) 3.806 6.483 ( -0.702 0.000 -3.670) 3.736 10.263 ( 1.069 0.000 -2.924) 3.113 10.294 ( -1.414 0.000 -3.050) 3.362 10.314 ( 1.473 0.000 -2.468) 2.874 10.329 ( 1.897 0.000 -1.165) 2.226 10.353 ( 1.713 0.000 -0.609) 1.818 10.360 ( -0.620 0.000 -2.153) 2.240 10.399 ( -2.498 0.000 -0.372) 2.526 10.404 ( -2.846 0.000 -0.679) 2.926 10.635 ( 2.451 0.000 -3.744) 4.474 10.700 ( -3.953 0.000 -2.944) 4.929 10.765 ( 0.996 0.000 -2.479) 2.672 10.789 ( -1.436 0.000 -2.261) 2.678 10.875 ( 1.539 0.000 -3.589) 3.905 10.912 ( 1.491 0.000 -3.269) 3.593 10.920 ( -2.576 0.000 -3.193) 4.102 10.946 ( -1.700 0.000 -2.627) 3.129 11.246 ( 7.732 0.000 0.067) 7.732 11.314 ( 7.842 0.000 0.347) 7.849 11.397 ( -6.596 0.000 0.805) 6.645 11.462 ( -6.355 0.000 0.959) 6.427 12.104 ( 7.766 0.000 -1.078) 7.840 12.165 ( 9.344 0.000 -1.065) 9.404 12.260 ( -6.911 0.000 0.401) 6.923 12.352 ( -8.269 0.000 0.526) 8.286 ======================= Grid point 95 (40/48) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 0.000 0.242 11.265) 11.268 2.135 ( 0.000 -3.306 11.714) 12.172 2.188 ( 0.000 2.678 6.264) 6.813 2.236 ( 0.000 -1.153 5.872) 5.984 2.349 ( 0.000 2.954 9.254) 9.714 2.414 ( 0.000 -1.626 11.807) 11.918 2.442 ( 0.000 0.032 4.396) 4.396 2.458 ( 0.000 -1.416 5.253) 5.441 2.555 ( 0.000 2.363 -5.252) 5.759 2.591 ( 0.000 -1.094 -5.827) 5.929 2.660 ( 0.000 3.822 -0.741) 3.893 2.768 ( 0.000 -4.946 -3.173) 5.876 3.065 ( 0.000 1.246 7.019) 7.129 3.072 ( 0.000 1.324 4.400) 4.595 3.147 ( 0.000 2.143 -1.059) 2.390 3.235 ( 0.000 -4.219 -4.593) 6.236 3.347 ( 0.000 2.826 -2.824) 3.996 3.427 ( 0.000 -4.060 -3.902) 5.631 3.746 ( 0.000 -0.452 -0.076) 0.459 3.753 ( 0.000 -1.037 0.318) 1.085 3.809 ( 0.000 0.267 -3.253) 3.264 3.819 ( 0.000 -0.157 -0.160) 0.224 3.857 ( 0.000 0.792 -2.439) 2.564 3.859 ( 0.000 0.065 -3.004) 3.004 4.021 ( 0.000 1.051 3.219) 3.386 4.047 ( 0.000 -1.009 3.173) 3.330 4.114 ( 0.000 4.940 -2.126) 5.378 4.181 ( 0.000 -1.121 -2.736) 2.957 4.322 ( 0.000 1.452 -9.746) 9.854 4.363 ( 0.000 -1.151 -12.539) 12.592 4.396 ( 0.000 0.733 -12.474) 12.495 4.431 ( 0.000 -2.539 -7.706) 8.114 5.679 ( 0.000 0.756 5.399) 5.451 5.693 ( 0.000 0.330 5.718) 5.728 5.705 ( 0.000 0.452 5.672) 5.690 5.738 ( 0.000 -1.520 6.359) 6.538 5.870 ( 0.000 1.547 2.207) 2.696 5.908 ( 0.000 -1.606 2.030) 2.589 6.169 ( 0.000 0.384 4.020) 4.038 6.177 ( 0.000 -0.300 4.667) 4.676 6.313 ( 0.000 0.355 2.154) 2.183 6.322 ( 0.000 -0.322 2.349) 2.371 6.336 ( 0.000 0.118 2.507) 2.510 6.338 ( 0.000 -0.071 1.753) 1.754 6.447 ( 0.000 0.156 -3.102) 3.106 6.452 ( 0.000 -0.306 -2.455) 2.474 6.502 ( 0.000 0.099 -3.967) 3.968 6.504 ( 0.000 -0.029 -4.133) 4.133 10.261 ( 0.000 0.175 -0.953) 0.969 10.266 ( 0.000 -0.315 -1.621) 1.651 10.269 ( 0.000 0.382 -1.506) 1.553 10.276 ( 0.000 -0.216 -1.247) 1.265 10.374 ( 0.000 0.594 -3.762) 3.809 10.389 ( 0.000 -0.618 -3.543) 3.597 10.470 ( 0.000 0.366 -0.940) 1.009 10.475 ( 0.000 -0.102 -1.468) 1.472 10.618 ( 0.000 2.783 -3.408) 4.400 10.694 ( 0.000 -3.411 -2.275) 4.100 10.848 ( 0.000 0.260 -3.312) 3.322 10.852 ( 0.000 0.082 -2.553) 2.554 10.904 ( 0.000 0.294 -1.247) 1.281 10.910 ( 0.000 -0.180 -1.534) 1.544 10.988 ( 0.000 -0.084 -2.212) 2.213 10.988 ( 0.000 -0.135 -2.478) 2.481 11.012 ( 0.000 0.870 -1.688) 1.899 11.032 ( 0.000 -0.780 -1.048) 1.306 11.554 ( 0.000 1.065 2.992) 3.176 11.580 ( 0.000 -1.017 2.861) 3.036 11.918 ( 0.000 0.181 -4.370) 4.373 11.924 ( 0.000 -0.354 -4.405) 4.419 12.446 ( 0.000 2.580 1.378) 2.925 12.507 ( 0.000 -2.384 1.655) 2.902 ======================= Grid point 96 (41/48) ======================= q-point: ( 0.20 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 3.004 -0.437 10.897) 11.312 2.158 ( 1.584 -2.564 11.437) 11.827 2.208 ( 2.317 2.255 6.926) 7.644 2.257 ( 2.026 -1.237 7.179) 7.562 2.353 ( 1.116 2.359 10.462) 10.783 2.390 ( -1.571 -0.670 10.368) 10.508 2.431 ( -1.070 -0.239 5.497) 5.606 2.448 ( 0.110 -1.226 6.093) 6.216 2.636 ( -1.696 4.200 0.068) 4.530 2.653 ( 6.278 0.476 -6.132) 8.788 2.665 ( 6.110 -0.416 -3.978) 7.303 2.758 ( 0.527 -4.704 -3.422) 5.841 2.937 ( -8.826 1.906 6.601) 11.185 2.957 ( -8.893 0.287 6.413) 10.968 3.149 ( -1.718 1.651 -3.275) 4.050 3.195 ( -3.279 -1.946 -4.690) 6.045 3.446 ( 7.158 2.530 -2.831) 8.102 3.529 ( 7.739 -4.361 -3.662) 9.608 3.680 ( -4.196 0.261 0.710) 4.264 3.694 ( -4.074 -1.100 -0.205) 4.225 3.764 ( -5.065 1.367 -1.180) 5.378 3.784 ( -4.940 -0.399 -2.422) 5.517 3.856 ( 2.785 0.648 -4.298) 5.162 3.882 ( 2.530 -1.677 -2.768) 4.108 4.064 ( 3.478 3.081 -1.136) 4.783 4.104 ( 0.356 3.534 -0.063) 3.553 4.138 ( 3.374 -1.106 -0.552) 3.593 4.189 ( 0.216 -1.760 -1.136) 2.106 4.305 ( -0.746 1.248 -9.269) 9.382 4.352 ( -1.011 -2.012 -10.326) 10.569 4.381 ( -1.257 1.091 -11.035) 11.160 4.414 ( -1.484 -1.475 -8.743) 8.989 5.679 ( 0.143 1.144 5.240) 5.365 5.696 ( 0.118 0.830 5.715) 5.776 5.715 ( 0.794 -0.461 5.428) 5.505 5.740 ( 0.088 -1.468 6.082) 6.257 5.902 ( 3.034 1.213 2.573) 4.159 5.933 ( 2.398 -1.288 2.459) 3.668 6.145 ( -2.311 0.489 4.182) 4.803 6.155 ( -2.182 -0.367 4.541) 5.051 6.316 ( 0.276 0.224 2.122) 2.152 6.321 ( -0.041 -0.099 2.366) 2.369 6.335 ( -0.276 0.018 1.788) 1.809 6.336 ( -0.084 -0.089 2.357) 2.360 6.449 ( 0.226 0.142 -2.875) 2.887 6.454 ( 0.267 -0.285 -2.974) 3.000 6.495 ( -0.715 0.074 -4.074) 4.137 6.496 ( -0.621 -0.012 -3.833) 3.883 10.261 ( 0.092 0.519 -2.151) 2.215 10.276 ( 0.636 -0.721 -1.946) 2.170 10.285 ( 1.795 0.395 -0.710) 1.970 10.293 ( 1.520 -0.194 -0.976) 1.817 10.361 ( -1.138 0.657 -3.386) 3.633 10.377 ( -1.096 -0.686 -3.288) 3.533 10.449 ( -1.862 0.311 -0.758) 2.034 10.454 ( -1.918 -0.132 -1.222) 2.278 10.628 ( 0.866 2.524 -3.476) 4.382 10.697 ( 0.105 -3.276 -2.516) 4.132 10.816 ( -3.343 0.972 -1.416) 3.759 10.828 ( -2.614 -0.132 -1.306) 2.925 10.868 ( -0.389 0.430 -3.918) 3.960 10.881 ( 0.242 -0.590 -4.007) 4.057 10.971 ( -1.703 0.151 -2.859) 3.331 10.975 ( -1.352 -0.158 -2.499) 2.846 11.106 ( 6.970 1.126 -0.416) 7.073 11.135 ( 7.331 -1.266 -0.206) 7.442 11.520 ( -3.435 1.214 2.113) 4.212 11.548 ( -3.214 -1.130 2.068) 3.985 11.973 ( 5.279 0.526 -3.167) 6.179 11.988 ( 5.925 -0.715 -3.152) 6.750 12.404 ( -4.034 2.423 1.181) 4.852 12.461 ( -4.426 -2.214 1.380) 5.138 ======================= Grid point 97 (42/48) ======================= q-point: ( 0.40 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 2.321 -0.084 10.781) 11.029 2.212 ( 3.017 -2.502 8.903) 9.727 2.234 ( -0.485 1.679 12.815) 12.934 2.279 ( -0.593 -1.722 10.239) 10.400 2.359 ( -0.604 0.369 7.921) 7.952 2.384 ( -1.519 -1.646 6.448) 6.826 2.451 ( 5.732 2.472 8.175) 10.286 2.500 ( 4.092 -1.115 6.132) 7.456 2.604 ( -0.619 2.613 4.724) 5.433 2.660 ( -2.746 -1.960 2.689) 4.314 2.721 ( -5.934 1.242 6.146) 8.633 2.752 ( -6.123 -1.421 5.282) 8.210 2.882 ( 8.505 1.714 -5.404) 10.222 2.912 ( 8.204 -0.832 -6.374) 10.423 3.062 ( -6.563 1.426 -5.923) 8.955 3.090 ( -7.121 -0.826 -6.894) 9.946 3.569 ( 2.935 2.044 -0.251) 3.585 3.605 ( -1.869 0.058 -0.068) 1.871 3.612 ( -0.942 -0.011 0.080) 0.945 3.639 ( -2.436 -1.193 0.503) 2.759 3.736 ( 3.278 0.383 -4.937) 5.938 3.760 ( 5.384 -1.976 -5.317) 7.821 3.860 ( -3.405 1.419 -6.605) 7.565 3.889 ( -2.373 -0.968 -4.725) 5.375 4.107 ( 1.467 2.352 -3.908) 4.792 4.121 ( 0.780 2.461 -2.260) 3.431 4.169 ( -0.492 -2.422 -1.690) 2.994 4.179 ( -0.263 -2.291 -1.834) 2.946 4.315 ( 1.291 0.610 -6.554) 6.707 4.337 ( -0.596 -1.235 -6.694) 6.833 4.360 ( -0.215 1.144 -9.305) 9.378 4.379 ( -1.640 -0.335 -8.593) 8.755 5.686 ( 0.430 1.442 5.095) 5.313 5.694 ( -0.295 1.266 5.316) 5.472 5.731 ( 0.659 -1.225 5.314) 5.493 5.739 ( -0.168 -1.413 5.560) 5.739 5.983 ( 4.546 0.753 3.428) 5.743 6.003 ( 4.115 -0.825 3.393) 5.397 6.077 ( -4.076 0.606 4.150) 5.848 6.091 ( -3.907 -0.485 4.173) 5.737 6.321 ( 0.150 0.101 2.303) 2.310 6.323 ( 0.159 -0.096 2.256) 2.264 6.329 ( -0.116 0.177 1.784) 1.796 6.333 ( -0.260 -0.169 2.107) 2.130 6.457 ( 0.606 0.222 -3.074) 3.141 6.464 ( 0.524 -0.325 -3.339) 3.396 6.477 ( -0.864 0.225 -3.749) 3.854 6.481 ( -0.781 -0.160 -3.712) 3.797 10.271 ( 0.913 0.627 -2.766) 2.979 10.287 ( 0.023 -0.614 -2.695) 2.764 10.320 ( 0.439 0.475 -2.537) 2.618 10.329 ( 1.089 -0.169 -1.783) 2.096 10.352 ( 1.549 -0.053 -0.817) 1.752 10.355 ( 0.152 -0.295 -1.708) 1.740 10.401 ( -2.634 0.130 -0.497) 2.684 10.403 ( -2.802 -0.060 -0.671) 2.881 10.651 ( 1.427 1.316 -3.431) 3.942 10.684 ( -1.489 -1.332 -2.972) 3.581 10.772 ( -0.467 0.553 -2.580) 2.679 10.784 ( -1.424 -0.429 -2.407) 2.830 10.883 ( 1.428 0.622 -3.518) 3.847 10.899 ( 1.023 -0.769 -3.379) 3.614 10.930 ( -1.841 0.545 -3.023) 3.581 10.941 ( -1.775 -0.403 -2.753) 3.301 11.260 ( 7.530 1.133 0.103) 7.616 11.292 ( 7.284 -1.535 0.230) 7.447 11.417 ( -6.018 1.443 0.884) 6.251 11.448 ( -6.196 -1.162 0.948) 6.375 12.116 ( 7.966 1.042 -1.066) 8.104 12.145 ( 8.465 -1.385 -1.044) 8.641 12.288 ( -6.770 2.018 0.424) 7.077 12.332 ( -7.736 -1.663 0.500) 7.929 ======================= Grid point 105 (43/48) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 -0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 -0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.178 ( 0.000 0.000 -0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 -0.000) 0.000 4.092 ( 0.000 0.000 -0.000) 0.000 4.124 ( 0.000 0.000 -0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 4.184 ( 0.000 0.000 0.000) 0.000 4.396 ( 0.000 0.000 0.000) 0.000 5.723 ( 0.000 0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 5.829 ( 0.000 0.000 0.000) 0.000 5.870 ( 0.000 0.000 0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 6.203 ( 0.000 0.000 0.000) 0.000 6.230 ( 0.000 0.000 0.000) 0.000 6.352 ( 0.000 0.000 0.000) 0.000 6.369 ( 0.000 0.000 0.000) 0.000 6.379 ( 0.000 0.000 -0.000) 0.000 6.395 ( 0.000 0.000 -0.000) 0.000 6.397 ( 0.000 0.000 -0.000) 0.000 6.422 ( 0.000 0.000 0.000) 0.000 6.430 ( 0.000 0.000 0.000) 0.000 6.436 ( 0.000 0.000 0.000) 0.000 10.246 ( 0.000 0.000 0.000) 0.000 10.246 ( 0.000 0.000 0.000) 0.000 10.257 ( 0.000 0.000 0.000) 0.000 10.282 ( 0.000 0.000 0.000) 0.000 10.317 ( 0.000 0.000 0.000) 0.000 10.358 ( 0.000 0.000 0.000) 0.000 10.459 ( 0.000 0.000 0.000) 0.000 10.465 ( 0.000 0.000 0.000) 0.000 10.542 ( 0.000 0.000 0.000) 0.000 10.726 ( 0.000 0.000 0.000) 0.000 10.811 ( 0.000 0.000 0.000) 0.000 10.832 ( 0.000 0.000 0.000) 0.000 10.889 ( 0.000 0.000 0.000) 0.000 10.892 ( 0.000 0.000 0.000) 0.000 10.961 ( 0.000 0.000 0.000) 0.000 10.968 ( 0.000 0.000 0.000) 0.000 10.984 ( 0.000 0.000 0.000) 0.000 11.035 ( 0.000 0.000 0.000) 0.000 11.574 ( 0.000 0.000 0.000) 0.000 11.623 ( 0.000 0.000 0.000) 0.000 11.871 ( 0.000 0.000 0.000) 0.000 11.883 ( 0.000 0.000 0.000) 0.000 12.425 ( 0.000 0.000 0.000) 0.000 12.553 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 107 (44/48) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 5.549 0.000 0.000) 5.549 2.283 ( 1.708 0.000 0.000) 1.708 2.317 ( 2.725 0.000 0.000) 2.725 2.369 ( 0.658 0.000 0.000) 0.658 2.439 ( 5.843 0.000 -0.000) 5.843 2.496 ( -0.262 0.000 0.000) 0.262 2.511 ( 0.952 0.000 0.000) 0.952 2.523 ( -3.378 0.000 0.000) 3.378 2.546 ( 3.781 0.000 0.000) 3.781 2.553 ( 3.040 0.000 0.000) 3.040 2.602 ( 1.496 0.000 0.000) 1.496 2.774 ( 2.101 0.000 0.000) 2.101 2.965 ( -6.325 0.000 0.000) 6.325 3.032 ( -4.154 0.000 0.000) 4.154 3.092 ( -10.539 0.000 -0.000) 10.539 3.143 ( -3.582 0.000 0.000) 3.582 3.391 ( 6.726 0.000 0.000) 6.726 3.542 ( 8.237 0.000 0.000) 8.237 3.712 ( -5.644 0.000 0.000) 5.644 3.717 ( -4.513 0.000 -0.000) 4.513 3.756 ( -3.421 0.000 -0.000) 3.421 3.760 ( 0.853 0.000 0.000) 0.853 3.773 ( -7.226 0.000 0.000) 7.226 3.850 ( 2.442 0.000 0.000) 2.442 4.019 ( -2.338 0.000 -0.000) 2.338 4.120 ( -0.548 0.000 -0.000) 0.548 4.137 ( 3.677 0.000 0.000) 3.677 4.178 ( 1.072 0.000 0.000) 1.072 4.193 ( 1.574 0.000 0.000) 1.574 4.205 ( 2.406 0.000 0.000) 2.406 4.249 ( 3.767 0.000 0.000) 3.767 4.346 ( -4.530 0.000 0.000) 4.530 5.716 ( -0.322 0.000 0.000) 0.322 5.741 ( -0.338 0.000 0.000) 0.338 5.778 ( 1.281 0.000 0.000) 1.281 5.824 ( -0.438 0.000 0.000) 0.438 5.911 ( 3.763 0.000 0.000) 3.763 5.970 ( 2.690 0.000 0.000) 2.690 6.179 ( -2.320 0.000 0.000) 2.320 6.206 ( -2.340 0.000 0.000) 2.340 6.350 ( 0.053 0.000 0.000) 0.053 6.379 ( 0.740 0.000 0.000) 0.740 6.382 ( 0.359 0.000 -0.000) 0.359 6.389 ( -0.494 0.000 -0.000) 0.494 6.400 ( 0.140 0.000 -0.000) 0.140 6.409 ( -0.824 0.000 0.000) 0.824 6.427 ( -0.772 0.000 0.000) 0.772 6.430 ( -0.236 0.000 0.000) 0.236 10.231 ( -0.441 0.000 0.000) 0.441 10.266 ( 1.013 0.000 0.000) 1.013 10.279 ( 2.069 0.000 0.000) 2.069 10.301 ( 1.757 0.000 -0.000) 1.757 10.302 ( -1.457 0.000 0.000) 1.457 10.349 ( -0.914 0.000 0.000) 0.914 10.440 ( -1.719 0.000 0.000) 1.719 10.447 ( -1.682 0.000 0.000) 1.682 10.555 ( 1.305 0.000 0.000) 1.305 10.730 ( 0.370 0.000 0.000) 0.370 10.786 ( -6.265 0.000 0.000) 6.265 10.815 ( 0.600 0.000 0.000) 0.600 10.825 ( -3.813 0.000 0.000) 3.813 10.848 ( 1.321 0.000 0.000) 1.321 10.939 ( -1.956 0.000 0.000) 1.956 10.955 ( -1.248 0.000 0.000) 1.248 11.088 ( 7.242 0.000 0.000) 7.242 11.151 ( 7.876 0.000 0.000) 7.876 11.526 ( -4.428 0.000 0.000) 4.428 11.583 ( -3.802 0.000 0.000) 3.802 11.935 ( 6.038 0.000 0.000) 6.038 11.966 ( 7.372 0.000 0.000) 7.372 12.383 ( -4.023 0.000 0.000) 4.023 12.502 ( -4.924 0.000 0.000) 4.924 ======================= Grid point 109 (45/48) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 3.734 0.000 0.000) 3.734 2.373 ( 1.726 0.000 0.000) 1.726 2.383 ( 0.527 0.000 0.000) 0.527 2.396 ( 4.787 0.000 0.000) 4.787 2.432 ( -4.792 0.000 -0.000) 4.792 2.469 ( -2.366 0.000 0.000) 2.366 2.539 ( 2.398 0.000 -0.000) 2.398 2.540 ( 1.401 0.000 -0.000) 1.401 2.645 ( 6.618 0.000 0.000) 6.618 2.683 ( 6.341 0.000 0.001) 6.341 2.683 ( 9.421 0.000 -0.001) 9.421 2.813 ( -8.160 0.000 0.000) 8.160 2.859 ( -11.047 0.000 0.000) 11.047 2.868 ( 7.321 0.000 0.000) 7.321 2.891 ( -9.429 0.000 0.000) 9.429 3.031 ( -7.200 0.000 0.000) 7.200 3.555 ( 8.835 0.000 0.000) 8.835 3.625 ( -2.827 0.000 0.000) 2.827 3.627 ( -3.079 0.000 0.000) 3.079 3.659 ( -1.827 0.000 0.000) 1.827 3.682 ( -3.096 0.000 -0.000) 3.096 3.720 ( -5.910 0.000 0.000) 5.910 3.725 ( 8.544 0.000 0.000) 8.544 3.848 ( -2.930 0.000 0.000) 2.930 4.030 ( 3.209 0.000 0.000) 3.209 4.093 ( -2.256 0.000 0.000) 2.256 4.194 ( 0.787 0.000 0.000) 0.787 4.200 ( 1.950 0.000 0.000) 1.950 4.215 ( 0.351 0.000 0.000) 0.351 4.242 ( -4.406 0.000 -0.000) 4.406 4.261 ( 2.543 0.000 0.000) 2.543 4.290 ( 0.084 0.000 0.000) 0.084 5.717 ( 0.393 0.000 0.000) 0.393 5.730 ( -0.727 0.000 0.000) 0.727 5.802 ( 0.899 0.000 0.000) 0.899 5.815 ( -0.444 0.000 0.000) 0.444 6.008 ( 5.210 0.000 0.000) 5.210 6.047 ( 4.440 0.000 0.000) 4.440 6.110 ( -4.364 0.000 0.000) 4.364 6.138 ( -4.121 0.000 0.000) 4.121 6.358 ( 0.703 0.000 0.000) 0.703 6.375 ( -0.847 0.000 -0.000) 0.847 6.392 ( 0.410 0.000 -0.000) 0.410 6.393 ( 0.549 0.000 0.000) 0.549 6.396 ( -0.310 0.000 -0.000) 0.310 6.400 ( -0.123 0.000 0.000) 0.123 6.413 ( -0.343 0.000 0.000) 0.343 6.420 ( -0.688 0.000 0.000) 0.688 10.234 ( 0.860 0.000 0.000) 0.860 10.264 ( -1.916 0.000 0.000) 1.916 10.290 ( 1.392 0.000 0.000) 1.392 10.322 ( -1.610 0.000 0.000) 1.610 10.334 ( 2.982 0.000 0.000) 2.982 10.348 ( 2.607 0.000 0.000) 2.607 10.394 ( -2.715 0.000 0.000) 2.715 10.402 ( -2.536 0.000 0.000) 2.536 10.596 ( 2.769 0.000 0.000) 2.769 10.672 ( -4.639 0.000 0.000) 4.639 10.741 ( 0.791 0.000 0.000) 0.791 10.767 ( -1.901 0.000 0.000) 1.901 10.841 ( 1.907 0.000 0.000) 1.907 10.882 ( 1.856 0.000 0.000) 1.856 10.889 ( -2.606 0.000 0.000) 2.606 10.921 ( -1.919 0.000 0.000) 1.919 11.247 ( 7.994 0.000 0.000) 7.994 11.317 ( 8.049 0.000 0.000) 8.049 11.405 ( -7.092 0.000 0.000) 7.092 11.472 ( -6.757 0.000 0.000) 6.757 12.094 ( 8.657 0.000 0.000) 8.657 12.155 ( 10.245 0.000 0.000) 10.245 12.264 ( -7.391 0.000 0.000) 7.391 12.357 ( -8.864 0.000 0.000) 8.864 ======================= Grid point 115 (46/48) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( 0.000 2.839 0.000) 2.839 2.260 ( 0.000 0.285 0.000) 0.285 2.303 ( 0.000 -3.307 0.000) 3.307 2.325 ( 0.000 -3.306 0.000) 3.306 2.347 ( 0.000 4.796 -0.000) 4.796 2.469 ( 0.000 -4.835 0.000) 4.835 2.480 ( 0.000 0.246 0.000) 0.246 2.495 ( 0.000 -0.785 0.000) 0.785 2.591 ( 0.000 5.065 -0.000) 5.065 2.594 ( 0.000 1.230 0.000) 1.230 2.600 ( 0.000 1.204 0.000) 1.204 2.704 ( 0.000 -4.292 0.000) 4.292 3.083 ( 0.000 3.750 0.000) 3.750 3.102 ( 0.000 2.297 0.000) 2.297 3.155 ( 0.000 -1.987 -0.000) 1.987 3.193 ( 0.000 -5.150 0.000) 5.150 3.316 ( 0.000 3.034 0.000) 3.034 3.390 ( 0.000 -3.240 0.000) 3.240 3.757 ( 0.000 1.117 -0.000) 1.117 3.758 ( 0.000 -0.905 0.000) 0.905 3.758 ( 0.000 -0.695 0.000) 0.695 3.794 ( 0.000 -1.784 0.000) 1.784 3.847 ( 0.000 1.627 0.000) 1.627 3.865 ( 0.000 -0.007 0.000) 0.007 4.089 ( 0.000 3.032 -0.000) 3.032 4.115 ( 0.000 1.900 -0.000) 1.900 4.146 ( 0.000 -1.597 0.000) 1.597 4.161 ( 0.000 -1.822 0.000) 1.822 4.171 ( 0.000 0.165 0.000) 0.165 4.176 ( 0.000 -0.234 0.000) 0.234 4.207 ( 0.000 5.935 0.000) 5.935 4.338 ( 0.000 -4.873 0.000) 4.873 5.733 ( 0.000 0.722 0.000) 0.722 5.749 ( 0.000 -0.535 0.000) 0.535 5.768 ( 0.000 1.533 0.000) 1.533 5.809 ( 0.000 -1.664 0.000) 1.664 5.887 ( 0.000 1.433 0.000) 1.433 5.923 ( 0.000 -1.508 0.000) 1.508 6.211 ( 0.000 0.585 0.000) 0.585 6.224 ( 0.000 -0.503 0.000) 0.503 6.355 ( 0.000 0.248 0.000) 0.248 6.363 ( 0.000 -0.427 0.000) 0.427 6.388 ( 0.000 0.753 0.000) 0.753 6.397 ( 0.000 0.127 -0.000) 0.127 6.398 ( 0.000 0.014 -0.000) 0.014 6.408 ( 0.000 -0.942 0.000) 0.942 6.433 ( 0.000 0.265 0.000) 0.265 6.438 ( 0.000 -0.059 0.000) 0.059 10.246 ( 0.000 0.008 0.000) 0.008 10.246 ( 0.000 -0.016 0.000) 0.016 10.263 ( 0.000 0.508 0.000) 0.508 10.276 ( 0.000 -0.505 0.000) 0.505 10.328 ( 0.000 0.855 0.000) 0.855 10.349 ( 0.000 -0.809 0.000) 0.809 10.461 ( 0.000 0.118 0.000) 0.118 10.463 ( 0.000 -0.116 0.000) 0.116 10.584 ( 0.000 3.455 0.000) 3.455 10.674 ( 0.000 -3.947 0.000) 3.947 10.816 ( 0.000 0.410 0.000) 0.410 10.827 ( 0.000 -0.443 0.000) 0.443 10.893 ( 0.000 0.307 0.000) 0.307 10.897 ( 0.000 0.131 0.000) 0.131 10.963 ( 0.000 0.149 0.000) 0.149 10.966 ( 0.000 -0.158 0.000) 0.158 10.996 ( 0.000 1.043 0.000) 1.043 11.022 ( 0.000 -1.040 0.000) 1.040 11.587 ( 0.000 1.006 0.000) 1.006 11.611 ( 0.000 -0.960 0.000) 0.960 11.872 ( 0.000 0.162 0.000) 0.162 11.878 ( 0.000 -0.330 0.000) 0.330 12.459 ( 0.000 2.702 0.000) 2.702 12.523 ( 0.000 -2.495 0.000) 2.495 ======================= Grid point 117 (47/48) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( -0.188 -0.116 0.000) 0.221 2.294 ( -0.285 -4.131 0.000) 4.141 2.315 ( 5.489 2.850 0.000) 6.185 2.392 ( 5.516 -3.461 0.000) 6.512 2.410 ( 4.144 4.799 -0.000) 6.341 2.488 ( 0.662 -0.152 0.000) 0.679 2.495 ( 0.216 -0.607 0.000) 0.645 2.512 ( 1.506 -3.527 -0.000) 3.835 2.574 ( 0.405 1.675 0.000) 1.723 2.593 ( -0.189 0.197 0.000) 0.273 2.622 ( 3.219 4.824 0.000) 5.800 2.727 ( 2.468 -3.890 0.000) 4.607 3.000 ( -6.770 2.918 -0.000) 7.372 3.065 ( -3.791 2.506 -0.000) 4.544 3.069 ( -8.944 -2.382 0.000) 9.255 3.120 ( -3.563 -1.963 0.000) 4.068 3.415 ( 7.257 2.322 0.000) 7.620 3.488 ( 8.007 -3.727 0.000) 8.832 3.695 ( -4.880 -0.479 0.000) 4.904 3.702 ( -4.779 -0.942 0.000) 4.871 3.774 ( -5.087 0.968 -0.000) 5.178 3.779 ( 1.418 1.583 0.000) 2.125 3.783 ( -6.072 0.270 -0.000) 6.078 3.823 ( 1.931 -2.089 0.000) 2.844 4.067 ( -1.835 3.725 -0.000) 4.152 4.136 ( -1.363 -1.415 -0.000) 1.965 4.162 ( 3.211 1.795 0.000) 3.679 4.190 ( 1.967 -0.457 -0.000) 2.019 4.199 ( -0.369 3.675 0.000) 3.694 4.205 ( 2.507 0.321 0.000) 2.527 4.229 ( 3.694 -1.518 0.000) 3.993 4.297 ( -3.561 -4.000 0.000) 5.355 5.731 ( 0.027 1.176 0.000) 1.177 5.754 ( 0.098 0.047 0.000) 0.109 5.771 ( 0.421 0.398 0.000) 0.579 5.804 ( -0.365 -1.562 0.000) 1.604 5.925 ( 3.490 1.154 0.000) 3.675 5.955 ( 2.952 -1.241 0.000) 3.202 6.187 ( -2.295 0.622 0.000) 2.378 6.201 ( -2.304 -0.490 0.000) 2.355 6.355 ( 0.198 0.474 0.000) 0.514 6.369 ( 0.461 -0.674 0.000) 0.817 6.389 ( 0.129 0.548 0.000) 0.563 6.394 ( -0.208 0.296 -0.000) 0.362 6.399 ( 0.035 -0.104 -0.000) 0.109 6.403 ( -0.433 -0.560 0.000) 0.708 6.427 ( -0.627 0.096 0.000) 0.634 6.430 ( -0.599 -0.110 0.000) 0.609 10.238 ( -0.182 0.634 0.000) 0.659 10.255 ( 0.439 -0.761 0.000) 0.879 10.285 ( 1.988 0.437 0.000) 2.036 10.296 ( 1.832 -0.437 0.000) 1.884 10.316 ( -1.122 1.013 0.000) 1.512 10.338 ( -0.974 -0.879 0.000) 1.312 10.442 ( -1.711 0.122 0.000) 1.715 10.445 ( -1.692 -0.122 0.000) 1.697 10.592 ( 0.820 3.070 0.000) 3.178 10.674 ( -0.140 -3.745 0.000) 3.748 10.808 ( -4.814 1.051 0.000) 4.927 10.823 ( 0.753 0.636 0.000) 0.985 10.823 ( -4.117 -0.298 -0.000) 4.128 10.839 ( 1.100 -0.699 -0.000) 1.303 10.943 ( -1.733 0.351 0.000) 1.768 10.951 ( -1.392 -0.323 0.000) 1.429 11.102 ( 7.309 1.219 0.000) 7.410 11.134 ( 7.609 -1.359 0.000) 7.729 11.542 ( -4.220 1.195 0.000) 4.386 11.570 ( -3.923 -1.107 0.000) 4.076 11.941 ( 6.357 0.530 0.000) 6.379 11.956 ( 7.015 -0.712 0.000) 7.051 12.415 ( -4.228 2.512 0.000) 4.918 12.474 ( -4.687 -2.294 0.000) 5.218 ======================= Grid point 119 (48/48) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 2.129 -1.735 0.000) 2.747 2.295 ( -0.127 -3.863 0.000) 3.865 2.419 ( 3.569 1.886 0.000) 4.037 2.451 ( -0.144 2.473 0.000) 2.477 2.461 ( -0.536 -1.147 0.000) 1.266 2.470 ( -2.630 0.795 0.000) 2.747 2.512 ( 2.416 -0.888 -0.000) 2.575 2.522 ( 1.390 -1.296 0.000) 1.901 2.652 ( 6.207 0.558 0.000) 6.232 2.670 ( 6.233 -0.885 0.000) 6.295 2.737 ( 8.019 3.807 0.000) 8.877 2.820 ( 6.162 -3.230 0.000) 6.957 2.845 ( -7.375 2.219 0.000) 7.702 2.872 ( -9.194 0.193 0.000) 9.196 2.940 ( -7.493 3.040 0.000) 8.086 3.004 ( -7.504 -2.285 0.000) 7.844 3.589 ( 9.120 2.970 0.000) 9.591 3.616 ( -2.280 -0.343 0.000) 2.305 3.618 ( -2.002 -0.475 0.000) 2.057 3.673 ( 9.108 -3.911 -0.000) 9.912 3.675 ( -2.935 0.861 0.000) 3.059 3.685 ( -3.306 -0.012 0.000) 3.306 3.752 ( -5.369 2.622 0.000) 5.975 3.816 ( -3.675 -2.560 0.000) 4.479 4.056 ( 1.342 2.030 0.000) 2.433 4.094 ( -2.128 -0.700 0.000) 2.240 4.195 ( 0.112 0.609 -0.000) 0.619 4.213 ( 1.570 0.916 -0.000) 1.818 4.222 ( 0.721 0.340 0.000) 0.797 4.224 ( -2.855 -1.432 0.000) 3.194 4.257 ( 2.033 -0.005 0.000) 2.033 4.275 ( 0.559 -1.185 0.000) 1.310 5.736 ( 0.462 1.501 0.000) 1.570 5.748 ( -0.576 1.228 0.000) 1.356 5.784 ( 0.685 -1.201 0.000) 1.383 5.796 ( -0.461 -1.478 0.000) 1.549 6.017 ( 5.007 0.741 0.000) 5.061 6.036 ( 4.579 -0.829 0.000) 4.653 6.118 ( -4.250 0.648 0.000) 4.299 6.132 ( -4.175 -0.489 0.000) 4.204 6.364 ( 0.592 0.485 0.000) 0.765 6.374 ( -0.185 -0.253 -0.000) 0.313 6.392 ( 0.144 0.079 -0.000) 0.164 6.393 ( 0.193 0.097 0.000) 0.216 6.395 ( -0.192 -0.093 -0.000) 0.214 6.398 ( -0.237 -0.270 0.000) 0.359 6.414 ( -0.365 0.113 0.000) 0.382 6.417 ( -0.567 -0.175 0.000) 0.593 10.243 ( 0.733 0.758 0.000) 1.054 10.260 ( -0.336 -0.539 0.000) 0.635 10.294 ( -0.251 0.562 0.000) 0.615 10.312 ( -1.416 -0.794 0.000) 1.624 10.337 ( 2.882 0.277 0.000) 2.895 10.344 ( 2.692 -0.287 0.000) 2.707 10.396 ( -2.664 0.163 0.000) 2.669 10.400 ( -2.576 -0.162 0.000) 2.581 10.617 ( 1.583 1.621 0.000) 2.266 10.655 ( -1.823 -1.459 0.000) 2.335 10.747 ( -0.819 0.546 0.000) 0.984 10.761 ( -1.892 -0.531 0.000) 1.965 10.849 ( 1.753 0.682 0.000) 1.881 10.867 ( 1.311 -0.844 0.000) 1.559 10.901 ( -1.874 0.658 0.000) 1.986 10.915 ( -1.947 -0.522 0.000) 2.016 11.261 ( 7.748 1.173 0.000) 7.836 11.294 ( 7.446 -1.614 0.000) 7.619 11.426 ( -6.435 1.490 0.000) 6.606 11.458 ( -6.596 -1.178 0.000) 6.700 12.106 ( 8.859 1.050 0.000) 8.921 12.135 ( 9.389 -1.384 0.000) 9.490 12.292 ( -7.303 2.053 0.000) 7.586 12.337 ( -8.301 -1.687 0.000) 8.471 =================== 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 3/15120 10.0 21.973 10.812 62.748 0.000 0.000 0.000 3/15120 20.0 13.933 5.353 58.533 0.000 0.000 0.000 3/15120 30.0 10.688 3.661 53.937 0.000 0.000 0.000 3/15120 40.0 8.674 2.830 48.276 0.000 0.000 0.000 3/15120 50.0 7.272 2.323 42.880 0.000 0.000 0.000 3/15120 60.0 6.239 1.973 38.173 0.000 0.000 0.000 3/15120 70.0 5.450 1.715 34.195 0.000 0.000 0.000 3/15120 80.0 4.832 1.515 30.858 0.000 0.000 0.000 3/15120 90.0 4.336 1.356 28.051 0.000 0.000 0.000 3/15120 100.0 3.932 1.226 25.674 0.000 0.000 0.000 3/15120 110.0 3.597 1.119 23.645 0.000 0.000 0.000 3/15120 120.0 3.316 1.028 21.901 0.000 0.000 0.000 3/15120 130.0 3.076 0.951 20.388 0.000 0.000 0.000 3/15120 140.0 2.870 0.885 19.066 0.000 0.000 0.000 3/15120 150.0 2.691 0.827 17.903 0.000 0.000 0.000 3/15120 160.0 2.534 0.777 16.871 0.000 0.000 0.000 3/15120 170.0 2.395 0.732 15.951 0.000 0.000 0.000 3/15120 180.0 2.271 0.692 15.126 0.000 0.000 0.000 3/15120 190.0 2.159 0.656 14.382 0.000 0.000 0.000 3/15120 200.0 2.059 0.624 13.707 0.000 0.000 0.000 3/15120 210.0 1.967 0.595 13.093 0.000 0.000 0.000 3/15120 220.0 1.884 0.568 12.532 0.000 0.000 0.000 3/15120 230.0 1.808 0.544 12.017 0.000 0.000 0.000 3/15120 240.0 1.738 0.522 11.542 0.000 0.000 0.000 3/15120 250.0 1.673 0.501 11.104 0.000 0.000 0.000 3/15120 260.0 1.613 0.482 10.697 0.000 0.000 0.000 3/15120 270.0 1.557 0.465 10.320 0.000 0.000 0.000 3/15120 280.0 1.505 0.448 9.968 0.000 0.000 0.000 3/15120 290.0 1.456 0.433 9.640 0.000 0.000 0.000 3/15120 300.0 1.411 0.419 9.332 0.000 0.000 0.000 3/15120 310.0 1.368 0.405 9.044 0.000 0.000 0.000 3/15120 320.0 1.328 0.393 8.773 0.000 0.000 0.000 3/15120 330.0 1.290 0.381 8.517 0.000 0.000 0.000 3/15120 340.0 1.254 0.370 8.276 0.000 0.000 0.000 3/15120 350.0 1.221 0.360 8.049 0.000 0.000 0.000 3/15120 360.0 1.189 0.350 7.833 0.000 0.000 0.000 3/15120 370.0 1.158 0.341 7.629 0.000 0.000 0.000 3/15120 380.0 1.129 0.332 7.435 0.000 0.000 0.000 3/15120 390.0 1.102 0.323 7.251 0.000 0.000 0.000 3/15120 400.0 1.076 0.315 7.076 0.000 0.000 0.000 3/15120 410.0 1.051 0.308 6.909 0.000 0.000 0.000 3/15120 420.0 1.027 0.301 6.750 0.000 0.000 0.000 3/15120 430.0 1.005 0.294 6.598 0.000 0.000 0.000 3/15120 440.0 0.983 0.287 6.452 0.000 0.000 0.000 3/15120 450.0 0.962 0.281 6.313 0.000 0.000 0.000 3/15120 460.0 0.942 0.275 6.180 0.000 0.000 0.000 3/15120 470.0 0.923 0.269 6.052 0.000 0.000 0.000 3/15120 480.0 0.905 0.263 5.930 0.000 0.000 0.000 3/15120 490.0 0.887 0.258 5.812 0.000 0.000 0.000 3/15120 500.0 0.870 0.253 5.699 0.000 0.000 0.000 3/15120 510.0 0.854 0.248 5.590 0.000 0.000 0.000 3/15120 520.0 0.838 0.243 5.485 0.000 0.000 0.000 3/15120 530.0 0.823 0.239 5.385 0.000 0.000 0.000 3/15120 540.0 0.809 0.235 5.287 0.000 0.000 0.000 3/15120 550.0 0.794 0.230 5.194 0.000 0.000 0.000 3/15120 560.0 0.781 0.226 5.103 0.000 0.000 0.000 3/15120 570.0 0.768 0.222 5.016 0.000 0.000 0.000 3/15120 580.0 0.755 0.219 4.931 0.000 0.000 0.000 3/15120 590.0 0.743 0.215 4.850 0.000 0.000 0.000 3/15120 600.0 0.731 0.211 4.771 0.000 0.000 0.000 3/15120 610.0 0.719 0.208 4.694 0.000 0.000 0.000 3/15120 620.0 0.708 0.205 4.620 0.000 0.000 0.000 3/15120 630.0 0.697 0.201 4.549 0.000 0.000 0.000 3/15120 640.0 0.687 0.198 4.479 0.000 0.000 0.000 3/15120 650.0 0.677 0.195 4.412 0.000 0.000 0.000 3/15120 660.0 0.667 0.192 4.346 0.000 0.000 0.000 3/15120 670.0 0.657 0.189 4.283 0.000 0.000 0.000 3/15120 680.0 0.648 0.187 4.221 0.000 0.000 0.000 3/15120 690.0 0.639 0.184 4.161 0.000 0.000 0.000 3/15120 700.0 0.630 0.181 4.103 0.000 0.000 0.000 3/15120 710.0 0.621 0.179 4.046 0.000 0.000 0.000 3/15120 720.0 0.613 0.176 3.991 0.000 0.000 0.000 3/15120 730.0 0.605 0.174 3.937 0.000 0.000 0.000 3/15120 740.0 0.597 0.172 3.885 0.000 0.000 0.000 3/15120 750.0 0.589 0.169 3.834 0.000 0.000 0.000 3/15120 760.0 0.582 0.167 3.785 0.000 0.000 0.000 3/15120 770.0 0.575 0.165 3.737 0.000 0.000 0.000 3/15120 780.0 0.567 0.163 3.690 0.000 0.000 0.000 3/15120 790.0 0.560 0.161 3.644 0.000 0.000 0.000 3/15120 800.0 0.554 0.159 3.599 0.000 0.000 0.000 3/15120 810.0 0.547 0.157 3.555 0.000 0.000 0.000 3/15120 820.0 0.541 0.155 3.513 0.000 0.000 0.000 3/15120 830.0 0.534 0.153 3.471 0.000 0.000 0.000 3/15120 840.0 0.528 0.151 3.430 0.000 0.000 0.000 3/15120 850.0 0.522 0.150 3.391 0.000 0.000 0.000 3/15120 860.0 0.516 0.148 3.352 0.000 0.000 0.000 3/15120 870.0 0.510 0.146 3.314 0.000 0.000 0.000 3/15120 880.0 0.505 0.145 3.277 0.000 0.000 0.000 3/15120 890.0 0.499 0.143 3.241 0.000 0.000 0.000 3/15120 900.0 0.494 0.141 3.205 0.000 0.000 0.000 3/15120 910.0 0.489 0.140 3.171 0.000 0.000 0.000 3/15120 920.0 0.483 0.138 3.137 0.000 0.000 0.000 3/15120 930.0 0.478 0.137 3.104 0.000 0.000 0.000 3/15120 940.0 0.473 0.135 3.071 0.000 0.000 0.000 3/15120 950.0 0.469 0.134 3.039 0.000 0.000 0.000 3/15120 960.0 0.464 0.133 3.008 0.000 0.000 0.000 3/15120 970.0 0.459 0.131 2.978 0.000 0.000 0.000 3/15120 980.0 0.455 0.130 2.948 0.000 0.000 0.000 3/15120 990.0 0.450 0.129 2.918 0.000 0.000 0.000 3/15120 1000.0 0.446 0.127 2.889 0.000 0.000 0.000 3/15120 Thermal conductivity related properties were written into "kappa-m5314.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:48:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|