----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:33:33]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.450991020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.450991020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.816870380000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 *3 O 0.64044622766047 0.14044622766047 0.26052567913503 15.999 4 O 0.35955377233953 0.85955377233953 0.26052567913503 15.999 5 O 0.14044622766047 0.35955377233953 0.26052567913503 15.999 6 O 0.85955377233953 0.64044622766047 0.26052567913503 15.999 7 O 0.64044622766047 0.14044622766047 0.73947432086497 15.999 8 O 0.85955377233953 0.64044622766047 0.73947432086497 15.999 9 O 0.35955377233953 0.85955377233953 0.73947432086497 15.999 10 O 0.14044622766047 0.35955377233953 0.73947432086497 15.999 *11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 *13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *15 Ho 0.67322674897234 0.82677325102766 0.50000000000000 164.930 16 Ho 0.17322674897234 0.67322674897234 0.50000000000000 164.930 17 Ho 0.82677325102766 0.32677325102766 0.50000000000000 164.930 18 Ho 0.32677325102766 0.17322674897234 0.50000000000000 164.930 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.450991020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.450991020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.816870380000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 2 *3 O 0.64044622766047 0.14044622766047 0.26052567913503 15.999 > 3 4 O 0.35955377233953 0.85955377233953 0.26052567913503 15.999 > 4 5 O 0.14044622766047 0.35955377233953 0.26052567913503 15.999 > 5 6 O 0.85955377233953 0.64044622766047 0.26052567913503 15.999 > 6 7 O 0.64044622766047 0.14044622766047 0.73947432086497 15.999 > 7 8 O 0.85955377233953 0.64044622766047 0.73947432086497 15.999 > 8 9 O 0.35955377233953 0.85955377233953 0.73947432086497 15.999 > 9 10 O 0.14044622766047 0.35955377233953 0.73947432086497 15.999 > 10 *11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 11 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 12 *13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 13 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 14 *15 Ho 0.67322674897234 0.82677325102766 0.50000000000000 164.930 > 15 16 Ho 0.17322674897234 0.67322674897234 0.50000000000000 164.930 > 16 17 Ho 0.82677325102766 0.32677325102766 0.50000000000000 164.930 > 17 18 Ho 0.32677325102766 0.17322674897234 0.50000000000000 164.930 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.901982040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.901982040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.633740760000000 Atomic positions (fractional): *1 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 7 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 9 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 2 10 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 2 11 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 2 12 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 2 13 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 2 14 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 2 15 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 2 16 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 2 *17 O 0.32022311383023 0.07022311383023 0.13026283956751 15.999 > 3 18 O 0.82022311383023 0.07022311383023 0.13026283956751 15.999 > 3 19 O 0.32022311383023 0.57022311383023 0.13026283956751 15.999 > 3 20 O 0.82022311383023 0.57022311383023 0.13026283956751 15.999 > 3 21 O 0.32022311383023 0.07022311383023 0.63026283956751 15.999 > 3 22 O 0.82022311383023 0.07022311383023 0.63026283956751 15.999 > 3 23 O 0.32022311383023 0.57022311383023 0.63026283956751 15.999 > 3 24 O 0.82022311383023 0.57022311383023 0.63026283956751 15.999 > 3 25 O 0.17977688616977 0.42977688616977 0.13026283956751 15.999 > 4 26 O 0.67977688616977 0.42977688616977 0.13026283956751 15.999 > 4 27 O 0.17977688616977 0.92977688616977 0.13026283956751 15.999 > 4 28 O 0.67977688616977 0.92977688616977 0.13026283956751 15.999 > 4 29 O 0.17977688616977 0.42977688616977 0.63026283956751 15.999 > 4 30 O 0.67977688616977 0.42977688616977 0.63026283956751 15.999 > 4 31 O 0.17977688616977 0.92977688616977 0.63026283956751 15.999 > 4 32 O 0.67977688616977 0.92977688616977 0.63026283956751 15.999 > 4 33 O 0.07022311383023 0.17977688616977 0.13026283956751 15.999 > 5 34 O 0.57022311383023 0.17977688616977 0.13026283956751 15.999 > 5 35 O 0.07022311383023 0.67977688616977 0.13026283956751 15.999 > 5 36 O 0.57022311383023 0.67977688616977 0.13026283956751 15.999 > 5 37 O 0.07022311383023 0.17977688616977 0.63026283956751 15.999 > 5 38 O 0.57022311383023 0.17977688616977 0.63026283956751 15.999 > 5 39 O 0.07022311383023 0.67977688616977 0.63026283956751 15.999 > 5 40 O 0.57022311383023 0.67977688616977 0.63026283956751 15.999 > 5 41 O 0.42977688616977 0.32022311383023 0.13026283956751 15.999 > 6 42 O 0.92977688616977 0.32022311383023 0.13026283956751 15.999 > 6 43 O 0.42977688616977 0.82022311383023 0.13026283956751 15.999 > 6 44 O 0.92977688616977 0.82022311383023 0.13026283956751 15.999 > 6 45 O 0.42977688616977 0.32022311383023 0.63026283956751 15.999 > 6 46 O 0.92977688616977 0.32022311383023 0.63026283956751 15.999 > 6 47 O 0.42977688616977 0.82022311383023 0.63026283956751 15.999 > 6 48 O 0.92977688616977 0.82022311383023 0.63026283956751 15.999 > 6 49 O 0.32022311383023 0.07022311383023 0.36973716043249 15.999 > 7 50 O 0.82022311383023 0.07022311383023 0.36973716043249 15.999 > 7 51 O 0.32022311383023 0.57022311383023 0.36973716043249 15.999 > 7 52 O 0.82022311383023 0.57022311383023 0.36973716043249 15.999 > 7 53 O 0.32022311383023 0.07022311383023 0.86973716043249 15.999 > 7 54 O 0.82022311383023 0.07022311383023 0.86973716043249 15.999 > 7 55 O 0.32022311383023 0.57022311383023 0.86973716043249 15.999 > 7 56 O 0.82022311383023 0.57022311383023 0.86973716043249 15.999 > 7 57 O 0.42977688616977 0.32022311383023 0.36973716043249 15.999 > 8 58 O 0.92977688616977 0.32022311383023 0.36973716043249 15.999 > 8 59 O 0.42977688616977 0.82022311383023 0.36973716043249 15.999 > 8 60 O 0.92977688616977 0.82022311383023 0.36973716043249 15.999 > 8 61 O 0.42977688616977 0.32022311383023 0.86973716043249 15.999 > 8 62 O 0.92977688616977 0.32022311383023 0.86973716043249 15.999 > 8 63 O 0.42977688616977 0.82022311383023 0.86973716043249 15.999 > 8 64 O 0.92977688616977 0.82022311383023 0.86973716043249 15.999 > 8 65 O 0.17977688616977 0.42977688616977 0.36973716043249 15.999 > 9 66 O 0.67977688616977 0.42977688616977 0.36973716043249 15.999 > 9 67 O 0.17977688616977 0.92977688616977 0.36973716043249 15.999 > 9 68 O 0.67977688616977 0.92977688616977 0.36973716043249 15.999 > 9 69 O 0.17977688616977 0.42977688616977 0.86973716043249 15.999 > 9 70 O 0.67977688616977 0.42977688616977 0.86973716043249 15.999 > 9 71 O 0.17977688616977 0.92977688616977 0.86973716043249 15.999 > 9 72 O 0.67977688616977 0.92977688616977 0.86973716043249 15.999 > 9 73 O 0.07022311383023 0.17977688616977 0.36973716043249 15.999 > 10 74 O 0.57022311383023 0.17977688616977 0.36973716043249 15.999 > 10 75 O 0.07022311383023 0.67977688616977 0.36973716043249 15.999 > 10 76 O 0.57022311383023 0.67977688616977 0.36973716043249 15.999 > 10 77 O 0.07022311383023 0.17977688616977 0.86973716043249 15.999 > 10 78 O 0.57022311383023 0.17977688616977 0.86973716043249 15.999 > 10 79 O 0.07022311383023 0.67977688616977 0.86973716043249 15.999 > 10 80 O 0.57022311383023 0.67977688616977 0.86973716043249 15.999 > 10 *81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 11 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 11 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 11 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 11 85 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 11 86 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 11 87 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 11 88 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 11 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 12 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 12 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 12 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 12 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 12 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 12 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 12 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 12 *97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 13 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 13 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 13 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 13 101 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 13 102 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 13 103 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 13 104 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 13 105 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 14 106 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 14 107 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 14 108 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 14 109 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 14 110 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 14 111 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 14 112 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 14 *113 Ho 0.33661337448617 0.41338662551383 0.25000000000000 164.930 > 15 114 Ho 0.83661337448617 0.41338662551383 0.25000000000000 164.930 > 15 115 Ho 0.33661337448617 0.91338662551383 0.25000000000000 164.930 > 15 116 Ho 0.83661337448617 0.91338662551383 0.25000000000000 164.930 > 15 117 Ho 0.33661337448617 0.41338662551383 0.75000000000000 164.930 > 15 118 Ho 0.83661337448617 0.41338662551383 0.75000000000000 164.930 > 15 119 Ho 0.33661337448617 0.91338662551383 0.75000000000000 164.930 > 15 120 Ho 0.83661337448617 0.91338662551383 0.75000000000000 164.930 > 15 121 Ho 0.08661337448617 0.33661337448617 0.25000000000000 164.930 > 16 122 Ho 0.58661337448617 0.33661337448617 0.25000000000000 164.930 > 16 123 Ho 0.08661337448617 0.83661337448617 0.25000000000000 164.930 > 16 124 Ho 0.58661337448617 0.83661337448617 0.25000000000000 164.930 > 16 125 Ho 0.08661337448617 0.33661337448617 0.75000000000000 164.930 > 16 126 Ho 0.58661337448617 0.33661337448617 0.75000000000000 164.930 > 16 127 Ho 0.08661337448617 0.83661337448617 0.75000000000000 164.930 > 16 128 Ho 0.58661337448617 0.83661337448617 0.75000000000000 164.930 > 16 129 Ho 0.41338662551383 0.16338662551383 0.25000000000000 164.930 > 17 130 Ho 0.91338662551383 0.16338662551383 0.25000000000000 164.930 > 17 131 Ho 0.41338662551383 0.66338662551383 0.25000000000000 164.930 > 17 132 Ho 0.91338662551383 0.66338662551383 0.25000000000000 164.930 > 17 133 Ho 0.41338662551383 0.16338662551383 0.75000000000000 164.930 > 17 134 Ho 0.91338662551383 0.16338662551383 0.75000000000000 164.930 > 17 135 Ho 0.41338662551383 0.66338662551383 0.75000000000000 164.930 > 17 136 Ho 0.91338662551383 0.66338662551383 0.75000000000000 164.930 > 17 137 Ho 0.16338662551383 0.08661337448617 0.25000000000000 164.930 > 18 138 Ho 0.66338662551383 0.08661337448617 0.25000000000000 164.930 > 18 139 Ho 0.16338662551383 0.58661337448617 0.25000000000000 164.930 > 18 140 Ho 0.66338662551383 0.58661337448617 0.25000000000000 164.930 > 18 141 Ho 0.16338662551383 0.08661337448617 0.75000000000000 164.930 > 18 142 Ho 0.66338662551383 0.08661337448617 0.75000000000000 164.930 > 18 143 Ho 0.16338662551383 0.58661337448617 0.75000000000000 164.930 > 18 144 Ho 0.66338662551383 0.58661337448617 0.75000000000000 164.930 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4063959 0.0000000 0.0000000 0.0000000 5.4063959 0.0000000 0.0000000 0.0000000 6.1199020 -------------------------- Born effective charges -------------------------- 1 O -2.9133566 -0.3393285 0.0000000 0.3393285 -2.9133566 0.0000000 0.0000000 0.0000000 -2.2527750 2 O -2.9133566 0.3393285 0.0000000 -0.3393285 -2.9133566 0.0000000 0.0000000 0.0000000 -2.2527750 3 O -2.1374431 -0.3109176 -0.3877867 -0.3109176 -2.1374431 -0.3877867 -0.6220656 -0.6220656 -2.8173535 4 O -2.1374431 -0.3109176 0.3877867 -0.3109176 -2.1374431 0.3877867 0.6220656 0.6220656 -2.8173535 5 O -2.1374431 0.3109176 -0.3877867 0.3109176 -2.1374431 0.3877867 -0.6220656 0.6220656 -2.8173535 6 O -2.1374431 0.3109176 0.3877867 0.3109176 -2.1374431 -0.3877867 0.6220656 -0.6220656 -2.8173535 7 O -2.1374431 -0.3109176 0.3877867 -0.3109176 -2.1374431 0.3877867 0.6220656 0.6220656 -2.8173535 8 O -2.1374431 0.3109176 -0.3877867 0.3109176 -2.1374431 0.3877867 -0.6220656 0.6220656 -2.8173535 9 O -2.1374431 -0.3109176 -0.3877867 -0.3109176 -2.1374431 -0.3877867 -0.6220656 -0.6220656 -2.8173535 10 O -2.1374431 0.3109176 0.3877867 0.3109176 -2.1374431 -0.3877867 0.6220656 -0.6220656 -2.8173535 11 Pd 0.1821213 0.9184424 0.0000000 0.9184424 0.1821213 0.0000000 0.0000000 0.0000000 2.4671502 12 Pd 0.1821213 -0.9184424 0.0000000 -0.9184424 0.1821213 0.0000000 0.0000000 0.0000000 2.4671502 13 Ba 2.9338847 0.1014582 0.0000000 -0.1014582 2.9338847 0.0000000 0.0000000 0.0000000 2.7452409 14 Ba 2.9338847 -0.1014582 0.0000000 0.1014582 2.9338847 0.0000000 0.0000000 0.0000000 2.7452409 15 Ho 4.1735615 -0.5118535 0.0000000 -0.5118535 4.1735615 0.0000000 0.0000000 0.0000000 4.1548989 16 Ho 4.1735615 0.5118535 0.0000000 0.5118535 4.1735615 0.0000000 0.0000000 0.0000000 4.1548989 17 Ho 4.1735615 0.5118535 0.0000000 0.5118535 4.1735615 0.0000000 0.0000000 0.0000000 4.1548989 18 Ho 4.1735615 -0.5118535 0.0000000 -0.5118535 4.1735615 0.0000000 0.0000000 0.0000000 4.1548989 ---------------------------------------------------------------------------- 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: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use standard eigh solver. Tree of FC basis block matrices: - (858, 841), data: False |-- (148, 143), data: True |-- (210, 205), data: True |-- (232, 227), data: True |-- (268, 266), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 1.084 Solver_block: 160 / 160 - Time: 0.675 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.779 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use standard eigh solver. Tree of FC basis block matrices: - (858, 841), data: False |-- (148, 143), data: True |-- (210, 205), data: True |-- (232, 227), data: True |-- (268, 266), 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 2026-01-07 23:33:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:33:44]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.450991020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.450991020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.816870380000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 3 O 0.64044622766047 0.14044622766047 0.26052567913503 15.999 4 O 0.35955377233953 0.85955377233953 0.26052567913503 15.999 5 O 0.14044622766047 0.35955377233953 0.26052567913503 15.999 6 O 0.85955377233953 0.64044622766047 0.26052567913503 15.999 7 O 0.64044622766047 0.14044622766047 0.73947432086497 15.999 8 O 0.85955377233953 0.64044622766047 0.73947432086497 15.999 9 O 0.35955377233953 0.85955377233953 0.73947432086497 15.999 10 O 0.14044622766047 0.35955377233953 0.73947432086497 15.999 11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 15 Ho 0.67322674897234 0.82677325102766 0.50000000000000 164.930 16 Ho 0.17322674897234 0.67322674897234 0.50000000000000 164.930 17 Ho 0.82677325102766 0.32677325102766 0.50000000000000 164.930 18 Ho 0.32677325102766 0.17322674897234 0.50000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.901982040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.901982040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.633740760000000 Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 7 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 9 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 9 10 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 9 11 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 9 12 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 9 13 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 9 14 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 9 15 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 9 16 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 9 17 O 0.32022311383023 0.07022311383023 0.13026283956751 15.999 > 17 18 O 0.82022311383023 0.07022311383023 0.13026283956751 15.999 > 17 19 O 0.32022311383023 0.57022311383023 0.13026283956751 15.999 > 17 20 O 0.82022311383023 0.57022311383023 0.13026283956751 15.999 > 17 21 O 0.32022311383023 0.07022311383023 0.63026283956751 15.999 > 17 22 O 0.82022311383023 0.07022311383023 0.63026283956751 15.999 > 17 23 O 0.32022311383023 0.57022311383023 0.63026283956751 15.999 > 17 24 O 0.82022311383023 0.57022311383023 0.63026283956751 15.999 > 17 25 O 0.17977688616977 0.42977688616977 0.13026283956751 15.999 > 25 26 O 0.67977688616977 0.42977688616977 0.13026283956751 15.999 > 25 27 O 0.17977688616977 0.92977688616977 0.13026283956751 15.999 > 25 28 O 0.67977688616977 0.92977688616977 0.13026283956751 15.999 > 25 29 O 0.17977688616977 0.42977688616977 0.63026283956751 15.999 > 25 30 O 0.67977688616977 0.42977688616977 0.63026283956751 15.999 > 25 31 O 0.17977688616977 0.92977688616977 0.63026283956751 15.999 > 25 32 O 0.67977688616977 0.92977688616977 0.63026283956751 15.999 > 25 33 O 0.07022311383023 0.17977688616977 0.13026283956751 15.999 > 33 34 O 0.57022311383023 0.17977688616977 0.13026283956751 15.999 > 33 35 O 0.07022311383023 0.67977688616977 0.13026283956751 15.999 > 33 36 O 0.57022311383023 0.67977688616977 0.13026283956751 15.999 > 33 37 O 0.07022311383023 0.17977688616977 0.63026283956751 15.999 > 33 38 O 0.57022311383023 0.17977688616977 0.63026283956751 15.999 > 33 39 O 0.07022311383023 0.67977688616977 0.63026283956751 15.999 > 33 40 O 0.57022311383023 0.67977688616977 0.63026283956751 15.999 > 33 41 O 0.42977688616977 0.32022311383023 0.13026283956751 15.999 > 41 42 O 0.92977688616977 0.32022311383023 0.13026283956751 15.999 > 41 43 O 0.42977688616977 0.82022311383023 0.13026283956751 15.999 > 41 44 O 0.92977688616977 0.82022311383023 0.13026283956751 15.999 > 41 45 O 0.42977688616977 0.32022311383023 0.63026283956751 15.999 > 41 46 O 0.92977688616977 0.32022311383023 0.63026283956751 15.999 > 41 47 O 0.42977688616977 0.82022311383023 0.63026283956751 15.999 > 41 48 O 0.92977688616977 0.82022311383023 0.63026283956751 15.999 > 41 49 O 0.32022311383023 0.07022311383023 0.36973716043249 15.999 > 49 50 O 0.82022311383023 0.07022311383023 0.36973716043249 15.999 > 49 51 O 0.32022311383023 0.57022311383023 0.36973716043249 15.999 > 49 52 O 0.82022311383023 0.57022311383023 0.36973716043249 15.999 > 49 53 O 0.32022311383023 0.07022311383023 0.86973716043249 15.999 > 49 54 O 0.82022311383023 0.07022311383023 0.86973716043249 15.999 > 49 55 O 0.32022311383023 0.57022311383023 0.86973716043249 15.999 > 49 56 O 0.82022311383023 0.57022311383023 0.86973716043249 15.999 > 49 57 O 0.42977688616977 0.32022311383023 0.36973716043249 15.999 > 57 58 O 0.92977688616977 0.32022311383023 0.36973716043249 15.999 > 57 59 O 0.42977688616977 0.82022311383023 0.36973716043249 15.999 > 57 60 O 0.92977688616977 0.82022311383023 0.36973716043249 15.999 > 57 61 O 0.42977688616977 0.32022311383023 0.86973716043249 15.999 > 57 62 O 0.92977688616977 0.32022311383023 0.86973716043249 15.999 > 57 63 O 0.42977688616977 0.82022311383023 0.86973716043249 15.999 > 57 64 O 0.92977688616977 0.82022311383023 0.86973716043249 15.999 > 57 65 O 0.17977688616977 0.42977688616977 0.36973716043249 15.999 > 65 66 O 0.67977688616977 0.42977688616977 0.36973716043249 15.999 > 65 67 O 0.17977688616977 0.92977688616977 0.36973716043249 15.999 > 65 68 O 0.67977688616977 0.92977688616977 0.36973716043249 15.999 > 65 69 O 0.17977688616977 0.42977688616977 0.86973716043249 15.999 > 65 70 O 0.67977688616977 0.42977688616977 0.86973716043249 15.999 > 65 71 O 0.17977688616977 0.92977688616977 0.86973716043249 15.999 > 65 72 O 0.67977688616977 0.92977688616977 0.86973716043249 15.999 > 65 73 O 0.07022311383023 0.17977688616977 0.36973716043249 15.999 > 73 74 O 0.57022311383023 0.17977688616977 0.36973716043249 15.999 > 73 75 O 0.07022311383023 0.67977688616977 0.36973716043249 15.999 > 73 76 O 0.57022311383023 0.67977688616977 0.36973716043249 15.999 > 73 77 O 0.07022311383023 0.17977688616977 0.86973716043249 15.999 > 73 78 O 0.57022311383023 0.17977688616977 0.86973716043249 15.999 > 73 79 O 0.07022311383023 0.67977688616977 0.86973716043249 15.999 > 73 80 O 0.57022311383023 0.67977688616977 0.86973716043249 15.999 > 73 81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 81 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 81 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 81 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 81 85 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 81 86 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 81 87 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 81 88 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 81 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 89 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 89 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 89 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 89 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 89 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 89 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 89 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 89 97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 97 102 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 97 103 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 97 104 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 97 105 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 105 106 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 105 107 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 105 108 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 105 109 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 105 110 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 105 111 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 105 112 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 105 113 Ho 0.33661337448617 0.41338662551383 0.25000000000000 164.930 > 113 114 Ho 0.83661337448617 0.41338662551383 0.25000000000000 164.930 > 113 115 Ho 0.33661337448617 0.91338662551383 0.25000000000000 164.930 > 113 116 Ho 0.83661337448617 0.91338662551383 0.25000000000000 164.930 > 113 117 Ho 0.33661337448617 0.41338662551383 0.75000000000000 164.930 > 113 118 Ho 0.83661337448617 0.41338662551383 0.75000000000000 164.930 > 113 119 Ho 0.33661337448617 0.91338662551383 0.75000000000000 164.930 > 113 120 Ho 0.83661337448617 0.91338662551383 0.75000000000000 164.930 > 113 121 Ho 0.08661337448617 0.33661337448617 0.25000000000000 164.930 > 121 122 Ho 0.58661337448617 0.33661337448617 0.25000000000000 164.930 > 121 123 Ho 0.08661337448617 0.83661337448617 0.25000000000000 164.930 > 121 124 Ho 0.58661337448617 0.83661337448617 0.25000000000000 164.930 > 121 125 Ho 0.08661337448617 0.33661337448617 0.75000000000000 164.930 > 121 126 Ho 0.58661337448617 0.33661337448617 0.75000000000000 164.930 > 121 127 Ho 0.08661337448617 0.83661337448617 0.75000000000000 164.930 > 121 128 Ho 0.58661337448617 0.83661337448617 0.75000000000000 164.930 > 121 129 Ho 0.41338662551383 0.16338662551383 0.25000000000000 164.930 > 129 130 Ho 0.91338662551383 0.16338662551383 0.25000000000000 164.930 > 129 131 Ho 0.41338662551383 0.66338662551383 0.25000000000000 164.930 > 129 132 Ho 0.91338662551383 0.66338662551383 0.25000000000000 164.930 > 129 133 Ho 0.41338662551383 0.16338662551383 0.75000000000000 164.930 > 129 134 Ho 0.91338662551383 0.16338662551383 0.75000000000000 164.930 > 129 135 Ho 0.41338662551383 0.66338662551383 0.75000000000000 164.930 > 129 136 Ho 0.91338662551383 0.66338662551383 0.75000000000000 164.930 > 129 137 Ho 0.16338662551383 0.08661337448617 0.25000000000000 164.930 > 137 138 Ho 0.66338662551383 0.08661337448617 0.25000000000000 164.930 > 137 139 Ho 0.16338662551383 0.58661337448617 0.25000000000000 164.930 > 137 140 Ho 0.66338662551383 0.58661337448617 0.25000000000000 164.930 > 137 141 Ho 0.16338662551383 0.08661337448617 0.75000000000000 164.930 > 137 142 Ho 0.66338662551383 0.08661337448617 0.75000000000000 164.930 > 137 143 Ho 0.16338662551383 0.58661337448617 0.75000000000000 164.930 > 137 144 Ho 0.66338662551383 0.58661337448617 0.75000000000000 164.930 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4063959 0.0000000 0.0000000 0.0000000 5.4063959 0.0000000 0.0000000 0.0000000 6.1199020 -------------------------- Born effective charges -------------------------- 1 O -2.9133566 -0.3393285 0.0000000 0.3393285 -2.9133566 0.0000000 0.0000000 0.0000000 -2.2527750 2 O -2.9133566 0.3393285 0.0000000 -0.3393285 -2.9133566 0.0000000 0.0000000 0.0000000 -2.2527750 3 O -2.1374431 -0.3109176 -0.3877867 -0.3109176 -2.1374431 -0.3877867 -0.6220656 -0.6220656 -2.8173535 4 O -2.1374431 -0.3109176 0.3877867 -0.3109176 -2.1374431 0.3877867 0.6220656 0.6220656 -2.8173535 5 O -2.1374431 0.3109176 -0.3877867 0.3109176 -2.1374431 0.3877867 -0.6220656 0.6220656 -2.8173535 6 O -2.1374431 0.3109176 0.3877867 0.3109176 -2.1374431 -0.3877867 0.6220656 -0.6220656 -2.8173535 7 O -2.1374431 -0.3109176 0.3877867 -0.3109176 -2.1374431 0.3877867 0.6220656 0.6220656 -2.8173535 8 O -2.1374431 0.3109176 -0.3877867 0.3109176 -2.1374431 0.3877867 -0.6220656 0.6220656 -2.8173535 9 O -2.1374431 -0.3109176 -0.3877867 -0.3109176 -2.1374431 -0.3877867 -0.6220656 -0.6220656 -2.8173535 10 O -2.1374431 0.3109176 0.3877867 0.3109176 -2.1374431 -0.3877867 0.6220656 -0.6220656 -2.8173535 11 Pd 0.1821213 0.9184424 0.0000000 0.9184424 0.1821213 0.0000000 0.0000000 0.0000000 2.4671502 12 Pd 0.1821213 -0.9184424 0.0000000 -0.9184424 0.1821213 0.0000000 0.0000000 0.0000000 2.4671502 13 Ba 2.9338847 0.1014582 0.0000000 -0.1014582 2.9338847 0.0000000 0.0000000 0.0000000 2.7452409 14 Ba 2.9338847 -0.1014582 0.0000000 0.1014582 2.9338847 0.0000000 0.0000000 0.0000000 2.7452409 15 Ho 4.1735615 -0.5118535 0.0000000 -0.5118535 4.1735615 0.0000000 0.0000000 0.0000000 4.1548989 16 Ho 4.1735615 0.5118535 0.0000000 0.5118535 4.1735615 0.0000000 0.0000000 0.0000000 4.1548989 17 Ho 4.1735615 0.5118535 0.0000000 0.5118535 4.1735615 0.0000000 0.0000000 0.0000000 4.1548989 18 Ho 4.1735615 -0.5118535 0.0000000 -0.5118535 4.1735615 0.0000000 0.0000000 0.0000000 4.1548989 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000007 (yyy) -0.00000007 (yyy) -0.00000007 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000009 (yx) 0.00000009 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:33:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:34:00]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.450991020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.450991020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.816870380000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 3 O 0.64044622766047 0.14044622766047 0.26052567913503 15.999 4 O 0.35955377233953 0.85955377233953 0.26052567913503 15.999 5 O 0.14044622766047 0.35955377233953 0.26052567913503 15.999 6 O 0.85955377233953 0.64044622766047 0.26052567913503 15.999 7 O 0.64044622766047 0.14044622766047 0.73947432086497 15.999 8 O 0.85955377233953 0.64044622766047 0.73947432086497 15.999 9 O 0.35955377233953 0.85955377233953 0.73947432086497 15.999 10 O 0.14044622766047 0.35955377233953 0.73947432086497 15.999 11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 13 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 14 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 15 Ho 0.67322674897234 0.82677325102766 0.50000000000000 164.930 16 Ho 0.17322674897234 0.67322674897234 0.50000000000000 164.930 17 Ho 0.82677325102766 0.32677325102766 0.50000000000000 164.930 18 Ho 0.32677325102766 0.17322674897234 0.50000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.901982040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.901982040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.633740760000000 Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 1 7 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 1 9 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 9 10 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 9 11 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 9 12 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 9 13 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 9 14 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 9 15 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 9 16 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 9 17 O 0.32022311383023 0.07022311383023 0.13026283956751 15.999 > 17 18 O 0.82022311383023 0.07022311383023 0.13026283956751 15.999 > 17 19 O 0.32022311383023 0.57022311383023 0.13026283956751 15.999 > 17 20 O 0.82022311383023 0.57022311383023 0.13026283956751 15.999 > 17 21 O 0.32022311383023 0.07022311383023 0.63026283956751 15.999 > 17 22 O 0.82022311383023 0.07022311383023 0.63026283956751 15.999 > 17 23 O 0.32022311383023 0.57022311383023 0.63026283956751 15.999 > 17 24 O 0.82022311383023 0.57022311383023 0.63026283956751 15.999 > 17 25 O 0.17977688616977 0.42977688616977 0.13026283956751 15.999 > 25 26 O 0.67977688616977 0.42977688616977 0.13026283956751 15.999 > 25 27 O 0.17977688616977 0.92977688616977 0.13026283956751 15.999 > 25 28 O 0.67977688616977 0.92977688616977 0.13026283956751 15.999 > 25 29 O 0.17977688616977 0.42977688616977 0.63026283956751 15.999 > 25 30 O 0.67977688616977 0.42977688616977 0.63026283956751 15.999 > 25 31 O 0.17977688616977 0.92977688616977 0.63026283956751 15.999 > 25 32 O 0.67977688616977 0.92977688616977 0.63026283956751 15.999 > 25 33 O 0.07022311383023 0.17977688616977 0.13026283956751 15.999 > 33 34 O 0.57022311383023 0.17977688616977 0.13026283956751 15.999 > 33 35 O 0.07022311383023 0.67977688616977 0.13026283956751 15.999 > 33 36 O 0.57022311383023 0.67977688616977 0.13026283956751 15.999 > 33 37 O 0.07022311383023 0.17977688616977 0.63026283956751 15.999 > 33 38 O 0.57022311383023 0.17977688616977 0.63026283956751 15.999 > 33 39 O 0.07022311383023 0.67977688616977 0.63026283956751 15.999 > 33 40 O 0.57022311383023 0.67977688616977 0.63026283956751 15.999 > 33 41 O 0.42977688616977 0.32022311383023 0.13026283956751 15.999 > 41 42 O 0.92977688616977 0.32022311383023 0.13026283956751 15.999 > 41 43 O 0.42977688616977 0.82022311383023 0.13026283956751 15.999 > 41 44 O 0.92977688616977 0.82022311383023 0.13026283956751 15.999 > 41 45 O 0.42977688616977 0.32022311383023 0.63026283956751 15.999 > 41 46 O 0.92977688616977 0.32022311383023 0.63026283956751 15.999 > 41 47 O 0.42977688616977 0.82022311383023 0.63026283956751 15.999 > 41 48 O 0.92977688616977 0.82022311383023 0.63026283956751 15.999 > 41 49 O 0.32022311383023 0.07022311383023 0.36973716043249 15.999 > 49 50 O 0.82022311383023 0.07022311383023 0.36973716043249 15.999 > 49 51 O 0.32022311383023 0.57022311383023 0.36973716043249 15.999 > 49 52 O 0.82022311383023 0.57022311383023 0.36973716043249 15.999 > 49 53 O 0.32022311383023 0.07022311383023 0.86973716043249 15.999 > 49 54 O 0.82022311383023 0.07022311383023 0.86973716043249 15.999 > 49 55 O 0.32022311383023 0.57022311383023 0.86973716043249 15.999 > 49 56 O 0.82022311383023 0.57022311383023 0.86973716043249 15.999 > 49 57 O 0.42977688616977 0.32022311383023 0.36973716043249 15.999 > 57 58 O 0.92977688616977 0.32022311383023 0.36973716043249 15.999 > 57 59 O 0.42977688616977 0.82022311383023 0.36973716043249 15.999 > 57 60 O 0.92977688616977 0.82022311383023 0.36973716043249 15.999 > 57 61 O 0.42977688616977 0.32022311383023 0.86973716043249 15.999 > 57 62 O 0.92977688616977 0.32022311383023 0.86973716043249 15.999 > 57 63 O 0.42977688616977 0.82022311383023 0.86973716043249 15.999 > 57 64 O 0.92977688616977 0.82022311383023 0.86973716043249 15.999 > 57 65 O 0.17977688616977 0.42977688616977 0.36973716043249 15.999 > 65 66 O 0.67977688616977 0.42977688616977 0.36973716043249 15.999 > 65 67 O 0.17977688616977 0.92977688616977 0.36973716043249 15.999 > 65 68 O 0.67977688616977 0.92977688616977 0.36973716043249 15.999 > 65 69 O 0.17977688616977 0.42977688616977 0.86973716043249 15.999 > 65 70 O 0.67977688616977 0.42977688616977 0.86973716043249 15.999 > 65 71 O 0.17977688616977 0.92977688616977 0.86973716043249 15.999 > 65 72 O 0.67977688616977 0.92977688616977 0.86973716043249 15.999 > 65 73 O 0.07022311383023 0.17977688616977 0.36973716043249 15.999 > 73 74 O 0.57022311383023 0.17977688616977 0.36973716043249 15.999 > 73 75 O 0.07022311383023 0.67977688616977 0.36973716043249 15.999 > 73 76 O 0.57022311383023 0.67977688616977 0.36973716043249 15.999 > 73 77 O 0.07022311383023 0.17977688616977 0.86973716043249 15.999 > 73 78 O 0.57022311383023 0.17977688616977 0.86973716043249 15.999 > 73 79 O 0.07022311383023 0.67977688616977 0.86973716043249 15.999 > 73 80 O 0.57022311383023 0.67977688616977 0.86973716043249 15.999 > 73 81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 81 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 81 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 81 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 81 85 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 81 86 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 81 87 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 81 88 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 81 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 89 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 89 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 89 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 89 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 89 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 89 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 89 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 89 97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 97 102 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 97 103 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 97 104 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 97 105 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 105 106 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 105 107 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 105 108 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 105 109 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 105 110 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 105 111 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 105 112 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 105 113 Ho 0.33661337448617 0.41338662551383 0.25000000000000 164.930 > 113 114 Ho 0.83661337448617 0.41338662551383 0.25000000000000 164.930 > 113 115 Ho 0.33661337448617 0.91338662551383 0.25000000000000 164.930 > 113 116 Ho 0.83661337448617 0.91338662551383 0.25000000000000 164.930 > 113 117 Ho 0.33661337448617 0.41338662551383 0.75000000000000 164.930 > 113 118 Ho 0.83661337448617 0.41338662551383 0.75000000000000 164.930 > 113 119 Ho 0.33661337448617 0.91338662551383 0.75000000000000 164.930 > 113 120 Ho 0.83661337448617 0.91338662551383 0.75000000000000 164.930 > 113 121 Ho 0.08661337448617 0.33661337448617 0.25000000000000 164.930 > 121 122 Ho 0.58661337448617 0.33661337448617 0.25000000000000 164.930 > 121 123 Ho 0.08661337448617 0.83661337448617 0.25000000000000 164.930 > 121 124 Ho 0.58661337448617 0.83661337448617 0.25000000000000 164.930 > 121 125 Ho 0.08661337448617 0.33661337448617 0.75000000000000 164.930 > 121 126 Ho 0.58661337448617 0.33661337448617 0.75000000000000 164.930 > 121 127 Ho 0.08661337448617 0.83661337448617 0.75000000000000 164.930 > 121 128 Ho 0.58661337448617 0.83661337448617 0.75000000000000 164.930 > 121 129 Ho 0.41338662551383 0.16338662551383 0.25000000000000 164.930 > 129 130 Ho 0.91338662551383 0.16338662551383 0.25000000000000 164.930 > 129 131 Ho 0.41338662551383 0.66338662551383 0.25000000000000 164.930 > 129 132 Ho 0.91338662551383 0.66338662551383 0.25000000000000 164.930 > 129 133 Ho 0.41338662551383 0.16338662551383 0.75000000000000 164.930 > 129 134 Ho 0.91338662551383 0.16338662551383 0.75000000000000 164.930 > 129 135 Ho 0.41338662551383 0.66338662551383 0.75000000000000 164.930 > 129 136 Ho 0.91338662551383 0.66338662551383 0.75000000000000 164.930 > 129 137 Ho 0.16338662551383 0.08661337448617 0.25000000000000 164.930 > 137 138 Ho 0.66338662551383 0.08661337448617 0.25000000000000 164.930 > 137 139 Ho 0.16338662551383 0.58661337448617 0.25000000000000 164.930 > 137 140 Ho 0.66338662551383 0.58661337448617 0.25000000000000 164.930 > 137 141 Ho 0.16338662551383 0.08661337448617 0.75000000000000 164.930 > 137 142 Ho 0.66338662551383 0.08661337448617 0.75000000000000 164.930 > 137 143 Ho 0.16338662551383 0.58661337448617 0.75000000000000 164.930 > 137 144 Ho 0.66338662551383 0.58661337448617 0.75000000000000 164.930 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4063959 0.0000000 0.0000000 0.0000000 5.4063959 0.0000000 0.0000000 0.0000000 6.1199020 -------------------------- Born effective charges -------------------------- 1 O -2.9133566 -0.3393285 0.0000000 0.3393285 -2.9133566 0.0000000 0.0000000 0.0000000 -2.2527750 2 O -2.9133566 0.3393285 0.0000000 -0.3393285 -2.9133566 0.0000000 0.0000000 0.0000000 -2.2527750 3 O -2.1374431 -0.3109176 -0.3877867 -0.3109176 -2.1374431 -0.3877867 -0.6220656 -0.6220656 -2.8173535 4 O -2.1374431 -0.3109176 0.3877867 -0.3109176 -2.1374431 0.3877867 0.6220656 0.6220656 -2.8173535 5 O -2.1374431 0.3109176 -0.3877867 0.3109176 -2.1374431 0.3877867 -0.6220656 0.6220656 -2.8173535 6 O -2.1374431 0.3109176 0.3877867 0.3109176 -2.1374431 -0.3877867 0.6220656 -0.6220656 -2.8173535 7 O -2.1374431 -0.3109176 0.3877867 -0.3109176 -2.1374431 0.3877867 0.6220656 0.6220656 -2.8173535 8 O -2.1374431 0.3109176 -0.3877867 0.3109176 -2.1374431 0.3877867 -0.6220656 0.6220656 -2.8173535 9 O -2.1374431 -0.3109176 -0.3877867 -0.3109176 -2.1374431 -0.3877867 -0.6220656 -0.6220656 -2.8173535 10 O -2.1374431 0.3109176 0.3877867 0.3109176 -2.1374431 -0.3877867 0.6220656 -0.6220656 -2.8173535 11 Pd 0.1821213 0.9184424 0.0000000 0.9184424 0.1821213 0.0000000 0.0000000 0.0000000 2.4671502 12 Pd 0.1821213 -0.9184424 0.0000000 -0.9184424 0.1821213 0.0000000 0.0000000 0.0000000 2.4671502 13 Ba 2.9338847 0.1014582 0.0000000 -0.1014582 2.9338847 0.0000000 0.0000000 0.0000000 2.7452409 14 Ba 2.9338847 -0.1014582 0.0000000 0.1014582 2.9338847 0.0000000 0.0000000 0.0000000 2.7452409 15 Ho 4.1735615 -0.5118535 0.0000000 -0.5118535 4.1735615 0.0000000 0.0000000 0.0000000 4.1548989 16 Ho 4.1735615 0.5118535 0.0000000 0.5118535 4.1735615 0.0000000 0.0000000 0.0000000 4.1548989 17 Ho 4.1735615 0.5118535 0.0000000 0.5118535 4.1735615 0.0000000 0.0000000 0.0000000 4.1548989 18 Ho 4.1735615 -0.5118535 0.0000000 -0.5118535 4.1735615 0.0000000 0.0000000 0.0000000 4.1548989 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (yyy) -0.00000007 (yyy) -0.00000007 (yyy) 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 ... [ 8 8 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.67, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 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 2.119 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.362 ( 0.000 0.000 0.000) 0.000 4.362 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.622 ( 0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 5.142 ( 0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 6.196 ( 0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.787 ( 0.000 0.000 0.000) 0.000 6.787 ( 0.000 0.000 0.000) 0.000 7.148 ( 0.000 0.000 0.000) 0.000 7.254 ( 0.000 0.000 0.000) 0.000 7.880 ( 0.000 0.000 0.000) 0.000 7.880 ( 0.000 0.000 0.000) 0.000 8.717 ( 0.000 0.000 0.000) 0.000 8.950 ( 0.000 0.000 0.000) 0.000 9.492 ( 0.000 0.000 0.000) 0.000 9.492 ( 0.000 0.000 0.000) 0.000 10.282 ( 0.000 0.000 0.000) 0.000 10.282 ( 0.000 0.000 0.000) 0.000 11.065 ( 0.000 0.000 0.000) 0.000 11.143 ( 0.000 0.000 0.000) 0.000 11.151 ( 0.000 0.000 0.000) 0.000 11.665 ( 0.000 0.000 0.000) 0.000 11.924 ( 0.000 0.000 0.000) 0.000 13.085 ( 0.000 0.000 0.000) 0.000 13.085 ( 0.000 0.000 0.000) 0.000 18.166 ( 0.000 0.000 0.000) 0.000 18.481 ( 0.000 0.000 0.000) 0.000 18.770 ( 0.000 0.000 0.000) 0.000 18.770 ( 0.000 0.000 0.000) 0.000 20.242 ( 0.000 0.000 0.000) 0.000 20.242 ( 0.000 0.000 0.000) 0.000 21.086 ( 0.000 0.000 0.000) 0.000 21.352 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 27.698 0.000 0.000) 27.698 0.584 ( 29.607 0.000 0.000) 29.607 0.954 ( 48.213 0.000 0.000) 48.213 2.146 ( 2.946 0.000 0.000) 2.946 2.715 ( -6.394 0.000 0.000) 6.394 2.872 ( 5.602 0.000 0.000) 5.602 2.880 ( 1.955 0.000 0.000) 1.955 2.978 ( 1.458 0.000 0.000) 1.458 3.119 ( 1.800 0.000 0.000) 1.800 3.147 ( 5.080 0.000 0.000) 5.080 3.254 ( -2.991 0.000 0.000) 2.991 3.378 ( -0.292 0.000 0.000) 0.292 3.418 ( 2.011 0.000 0.000) 2.011 4.101 ( -2.601 0.000 0.000) 2.601 4.181 ( -11.740 0.000 0.000) 11.740 4.296 ( -5.577 0.000 0.000) 5.577 4.442 ( 4.719 0.000 0.000) 4.719 4.498 ( 0.061 0.000 0.000) 0.061 4.621 ( -0.795 0.000 0.000) 0.795 4.893 ( 8.552 0.000 0.000) 8.552 4.895 ( -6.953 0.000 0.000) 6.953 4.955 ( 1.454 0.000 0.000) 1.454 5.236 ( 8.147 0.000 0.000) 8.147 5.692 ( -9.043 0.000 0.000) 9.043 6.010 ( -3.855 0.000 0.000) 3.855 6.172 ( -2.676 0.000 0.000) 2.676 6.567 ( -6.669 0.000 0.000) 6.669 6.760 ( -1.964 0.000 0.000) 1.964 7.061 ( -7.986 0.000 0.000) 7.986 7.265 ( 0.591 0.000 0.000) 0.591 7.635 ( -19.744 0.000 0.000) 19.744 7.847 ( -3.251 0.000 0.000) 3.251 8.856 ( -0.748 0.000 0.000) 0.748 8.892 ( -4.596 0.000 0.000) 4.596 8.973 ( 21.278 0.000 0.000) 21.278 9.577 ( 7.785 0.000 0.000) 7.785 9.686 ( 8.092 0.000 0.000) 8.092 10.403 ( 11.269 0.000 0.000) 11.269 11.015 ( -5.197 0.000 0.000) 5.197 11.152 ( 0.918 0.000 0.000) 0.918 11.162 ( 1.119 0.000 0.000) 1.119 11.595 ( -6.941 0.000 0.000) 6.941 11.927 ( 0.675 0.000 0.000) 0.675 12.629 ( 1.222 0.000 0.000) 1.222 13.074 ( -1.184 0.000 0.000) 1.184 13.136 ( -3.899 0.000 0.000) 3.899 18.176 ( 0.983 0.000 0.000) 0.983 18.466 ( -1.508 0.000 0.000) 1.508 18.771 ( 0.156 0.000 0.000) 0.156 18.772 ( 0.253 0.000 0.000) 0.253 20.270 ( 2.844 0.000 0.000) 2.844 21.020 ( -5.186 0.000 0.000) 5.186 21.189 ( 2.287 0.000 0.000) 2.287 21.344 ( -0.748 0.000 0.000) 0.748 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 25.594 0.000 0.000) 25.594 1.136 ( 27.044 0.000 0.000) 27.044 1.825 ( 38.287 0.000 0.000) 38.287 2.249 ( 9.858 0.000 0.000) 9.858 2.538 ( -11.573 0.000 0.000) 11.573 2.902 ( 0.597 0.000 0.000) 0.597 2.996 ( 5.999 0.000 0.000) 5.999 3.018 ( 2.581 0.000 0.000) 2.581 3.174 ( 3.678 0.000 0.000) 3.678 3.208 ( -1.874 0.000 0.000) 1.874 3.299 ( 9.789 0.000 0.000) 9.789 3.373 ( -0.135 0.000 0.000) 0.135 3.437 ( -0.091 0.000 0.000) 0.091 3.949 ( -11.151 0.000 0.000) 11.151 3.996 ( -7.837 0.000 0.000) 7.837 4.199 ( -4.306 0.000 0.000) 4.306 4.485 ( -0.867 0.000 0.000) 0.867 4.494 ( -0.441 0.000 0.000) 0.441 4.575 ( -3.962 0.000 0.000) 3.962 4.726 ( -9.702 0.000 0.000) 9.702 5.033 ( 4.518 0.000 0.000) 4.518 5.107 ( 14.305 0.000 0.000) 14.305 5.432 ( 12.108 0.000 0.000) 12.108 5.450 ( -15.154 0.000 0.000) 15.154 5.920 ( -4.456 0.000 0.000) 4.456 6.088 ( -6.043 0.000 0.000) 6.043 6.381 ( -11.553 0.000 0.000) 11.553 6.729 ( -1.332 0.000 0.000) 1.332 6.888 ( -8.632 0.000 0.000) 8.632 7.112 ( -21.339 0.000 0.000) 21.339 7.388 ( 0.021 0.000 0.000) 0.021 7.763 ( -5.224 0.000 0.000) 5.224 8.816 ( -2.773 0.000 0.000) 2.773 8.836 ( -1.225 0.000 0.000) 1.225 9.423 ( 23.950 0.000 0.000) 23.950 9.764 ( 10.946 0.000 0.000) 10.946 9.877 ( 10.570 0.000 0.000) 10.570 10.650 ( 12.347 0.000 0.000) 12.347 10.864 ( -10.330 0.000 0.000) 10.330 11.176 ( 1.394 0.000 0.000) 1.394 11.189 ( 1.448 0.000 0.000) 1.448 11.411 ( -11.554 0.000 0.000) 11.554 11.974 ( 4.969 0.000 0.000) 4.969 12.655 ( 0.999 0.000 0.000) 0.999 13.027 ( -7.005 0.000 0.000) 7.005 13.039 ( -2.391 0.000 0.000) 2.391 18.204 ( 1.918 0.000 0.000) 1.918 18.425 ( -2.610 0.000 0.000) 2.610 18.775 ( 0.242 0.000 0.000) 0.242 18.778 ( 0.285 0.000 0.000) 0.285 20.349 ( 5.246 0.000 0.000) 5.246 20.903 ( -6.779 0.000 0.000) 6.779 21.227 ( 1.589 0.000 0.000) 1.589 21.325 ( -1.205 0.000 0.000) 1.205 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 22.603 0.000 0.000) 22.603 1.619 ( 22.338 0.000 0.000) 22.338 2.139 ( -0.881 0.000 0.000) 0.881 2.274 ( -15.544 0.000 0.000) 15.544 2.738 ( 32.173 0.000 0.000) 32.173 2.936 ( 3.788 0.000 0.000) 3.788 3.074 ( 3.051 0.000 0.000) 3.051 3.074 ( 1.705 0.000 0.000) 1.705 3.174 ( -1.855 0.000 0.000) 1.855 3.226 ( 0.322 0.000 0.000) 0.322 3.376 ( 0.513 0.000 0.000) 0.513 3.420 ( -1.357 0.000 0.000) 1.357 3.487 ( 9.363 0.000 0.000) 9.363 3.791 ( -4.075 0.000 0.000) 4.075 3.852 ( -5.755 0.000 0.000) 5.755 4.071 ( -11.023 0.000 0.000) 11.023 4.449 ( -1.689 0.000 0.000) 1.689 4.482 ( -0.787 0.000 0.000) 0.787 4.489 ( -3.615 0.000 0.000) 3.615 4.552 ( -7.534 0.000 0.000) 7.534 5.047 ( -2.380 0.000 0.000) 2.380 5.161 ( -12.665 0.000 0.000) 12.665 5.434 ( 17.110 0.000 0.000) 17.110 5.721 ( 18.420 0.000 0.000) 18.420 5.884 ( 1.534 0.000 0.000) 1.534 5.937 ( -9.452 0.000 0.000) 9.452 6.156 ( -10.923 0.000 0.000) 10.923 6.639 ( -25.596 0.000 0.000) 25.596 6.707 ( -0.778 0.000 0.000) 0.778 6.757 ( -4.614 0.000 0.000) 4.614 7.448 ( 4.491 0.000 0.000) 4.491 7.654 ( -5.747 0.000 0.000) 5.747 8.786 ( -0.471 0.000 0.000) 0.471 8.811 ( -1.265 0.000 0.000) 1.265 9.876 ( 22.438 0.000 0.000) 22.438 9.976 ( 10.062 0.000 0.000) 10.062 10.056 ( 6.914 0.000 0.000) 6.914 10.617 ( -15.103 0.000 0.000) 15.103 10.839 ( 7.226 0.000 0.000) 7.226 11.174 ( -12.126 0.000 0.000) 12.126 11.202 ( 1.172 0.000 0.000) 1.172 11.212 ( 0.785 0.000 0.000) 0.785 12.140 ( 12.017 0.000 0.000) 12.017 12.621 ( -6.442 0.000 0.000) 6.442 12.910 ( -3.001 0.000 0.000) 3.001 12.983 ( -3.281 0.000 0.000) 3.281 18.249 ( 2.697 0.000 0.000) 2.697 18.368 ( -3.159 0.000 0.000) 3.159 18.780 ( 0.213 0.000 0.000) 0.213 18.782 ( 0.131 0.000 0.000) 0.131 20.469 ( 6.913 0.000 0.000) 6.913 20.762 ( -7.649 0.000 0.000) 7.649 21.253 ( 1.206 0.000 0.000) 1.206 21.300 ( -1.292 0.000 0.000) 1.292 ======================= Grid point 4 (5/75) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( -19.171 0.000 0.000) 19.171 1.938 ( 19.171 0.000 0.000) 19.171 1.981 ( -14.305 0.000 0.000) 14.305 1.981 ( 14.305 0.000 0.000) 14.305 3.039 ( -5.207 0.000 0.000) 5.207 3.039 ( 5.207 0.000 0.000) 5.207 3.130 ( -2.664 0.000 0.000) 2.664 3.130 ( 2.664 0.000 0.000) 2.664 3.156 ( -9.259 0.000 0.000) 9.259 3.156 ( 9.259 0.000 0.000) 9.259 3.393 ( -1.234 0.000 0.000) 1.234 3.393 ( 1.234 0.000 0.000) 1.234 3.738 ( -15.619 0.000 0.000) 15.619 3.738 ( 15.619 0.000 0.000) 15.619 3.795 ( -5.341 0.000 0.000) 5.341 3.795 ( 5.341 0.000 0.000) 5.341 4.452 ( -2.537 0.000 0.000) 2.537 4.452 ( 2.537 0.000 0.000) 2.537 4.465 ( -0.608 0.000 0.000) 0.608 4.465 ( 0.608 0.000 0.000) 0.608 5.018 ( -1.760 0.000 0.000) 1.760 5.018 ( 1.760 0.000 0.000) 1.760 5.723 ( -12.741 0.000 0.000) 12.741 5.723 ( 12.741 0.000 0.000) 12.741 5.975 ( -7.397 0.000 0.000) 7.397 5.975 ( 7.397 0.000 0.000) 7.397 6.147 ( -24.592 0.000 0.000) 24.592 6.147 ( 24.592 0.000 0.000) 24.592 6.706 ( -0.958 0.000 0.000) 0.958 6.706 ( 0.958 0.000 0.000) 0.958 7.545 ( -5.402 0.000 0.000) 5.402 7.545 ( 5.402 0.000 0.000) 5.402 8.790 ( -0.776 0.000 0.000) 0.776 8.790 ( 0.776 0.000 0.000) 0.776 10.107 ( -2.319 0.000 0.000) 2.319 10.107 ( 2.319 0.000 0.000) 2.319 10.282 ( -19.262 0.000 0.000) 19.262 10.282 ( 19.262 0.000 0.000) 19.262 10.973 ( -8.095 0.000 0.000) 8.095 10.973 ( 8.095 0.000 0.000) 8.095 11.217 ( -0.308 0.000 0.000) 0.308 11.217 ( 0.308 0.000 0.000) 0.308 12.405 ( -14.034 0.000 0.000) 14.034 12.405 ( 14.034 0.000 0.000) 14.034 12.921 ( -2.757 0.000 0.000) 2.757 12.921 ( 2.757 0.000 0.000) 2.757 18.306 ( -3.160 0.000 0.000) 3.160 18.306 ( 3.160 0.000 0.000) 3.160 18.783 ( -0.070 0.000 0.000) 0.070 18.783 ( 0.070 0.000 0.000) 0.070 20.612 ( -7.719 0.000 0.000) 7.719 20.612 ( 7.719 0.000 0.000) 7.719 21.276 ( -1.189 0.000 0.000) 1.189 21.276 ( 1.189 0.000 0.000) 1.189 ======================= Grid point 10 (6/75) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 16.493 16.493 0.000) 23.324 0.766 ( 19.049 19.049 0.000) 26.939 1.426 ( 34.925 34.925 0.000) 49.391 2.169 ( 2.720 2.720 0.000) 3.846 2.667 ( -4.967 -4.967 0.000) 7.025 2.895 ( 3.595 3.595 0.000) 5.084 2.959 ( 4.685 4.685 0.000) 6.626 2.986 ( 0.813 0.813 0.000) 1.150 3.140 ( 2.001 2.001 0.000) 2.829 3.179 ( 4.260 4.260 0.000) 6.024 3.205 ( -3.422 -3.422 0.000) 4.840 3.414 ( 1.542 1.542 0.000) 2.180 3.421 ( 0.996 0.996 0.000) 1.409 4.054 ( -10.006 -10.006 0.000) 14.151 4.063 ( -3.093 -3.093 0.000) 4.374 4.237 ( -5.377 -5.377 0.000) 7.605 4.490 ( -0.665 -0.665 0.000) 0.940 4.494 ( 4.075 4.075 0.000) 5.763 4.612 ( -1.310 -1.310 0.000) 1.853 4.806 ( -5.655 -5.655 0.000) 7.997 4.945 ( 5.599 5.599 0.000) 7.918 5.009 ( 2.562 2.562 0.000) 3.623 5.265 ( 4.054 4.054 0.000) 5.733 5.739 ( -2.350 -2.350 0.000) 3.324 6.001 ( -2.805 -2.805 0.000) 3.966 6.149 ( -2.470 -2.470 0.000) 3.493 6.287 ( -19.239 -19.239 0.000) 27.208 6.563 ( -2.917 -2.917 0.000) 4.125 7.045 ( -11.278 -11.278 0.000) 15.950 7.298 ( 2.907 2.907 0.000) 4.112 7.355 ( -20.207 -20.207 0.000) 28.577 7.949 ( 3.168 3.168 0.000) 4.480 8.896 ( 0.458 0.458 0.000) 0.648 8.965 ( 4.819 4.819 0.000) 6.815 9.120 ( 14.188 14.188 0.000) 20.065 9.669 ( 8.467 8.467 0.000) 11.974 9.767 ( 8.081 8.081 0.000) 11.428 10.546 ( 11.017 11.017 0.000) 15.580 10.967 ( -4.981 -4.981 0.000) 7.044 11.157 ( 0.604 0.604 0.000) 0.853 11.173 ( 0.984 0.984 0.000) 1.392 11.524 ( -7.048 -7.048 0.000) 9.967 11.725 ( -7.974 -7.974 0.000) 11.277 12.844 ( 9.629 9.629 0.000) 13.618 12.918 ( -8.471 -8.471 0.000) 11.980 13.226 ( 2.765 2.765 0.000) 3.910 18.185 ( 0.966 0.966 0.000) 1.367 18.454 ( -1.255 -1.255 0.000) 1.774 18.768 ( -0.090 -0.090 0.000) 0.127 18.778 ( 0.303 0.303 0.000) 0.428 20.249 ( 0.305 0.305 0.000) 0.431 20.965 ( -5.056 -5.056 0.000) 7.150 21.217 ( 2.053 2.053 0.000) 2.904 21.355 ( 0.188 0.188 0.000) 0.266 ======================= Grid point 11 (7/75) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 26.892 1.334 0.000) 26.925 1.180 ( 22.287 11.092 0.000) 24.895 2.082 ( 24.432 20.714 0.000) 32.032 2.284 ( 14.939 4.451 0.000) 15.588 2.522 ( -9.930 -1.839 0.000) 10.099 2.943 ( 0.663 3.939 0.000) 3.994 3.008 ( 1.471 -0.958 0.000) 1.755 3.058 ( 5.465 4.340 0.000) 6.979 3.152 ( -2.061 -4.126 0.000) 4.612 3.187 ( 2.994 2.293 0.000) 3.771 3.330 ( 10.280 3.856 0.000) 10.979 3.420 ( 0.143 3.209 0.000) 3.212 3.449 ( 0.688 1.201 0.000) 1.384 3.860 ( -8.833 -6.487 0.000) 10.960 3.973 ( -7.046 -3.606 0.000) 7.915 4.139 ( -3.507 -5.471 0.000) 6.498 4.475 ( -0.916 -1.480 0.000) 1.741 4.524 ( -1.750 3.561 0.000) 3.968 4.559 ( -3.913 -2.096 0.000) 4.439 4.695 ( -6.350 -3.112 0.000) 7.072 5.051 ( 3.356 2.759 0.000) 4.345 5.115 ( 10.577 0.942 0.000) 10.619 5.402 ( 9.627 -2.116 0.000) 9.856 5.552 ( -15.857 8.378 0.000) 17.934 5.771 ( -11.924 -14.772 0.000) 18.984 6.072 ( -5.447 -1.849 0.000) 5.753 6.237 ( 4.516 -23.750 0.000) 24.175 6.445 ( -10.401 -4.731 0.000) 11.427 6.774 ( -12.275 -17.428 0.000) 21.317 6.924 ( -22.962 -17.380 0.000) 28.798 7.392 ( 5.974 4.197 0.000) 7.301 7.934 ( -3.975 11.488 0.000) 12.157 8.910 ( 1.008 7.745 0.000) 7.811 9.005 ( 0.177 12.409 0.000) 12.411 9.469 ( 20.506 4.984 0.000) 21.102 9.857 ( 10.482 9.360 0.000) 14.053 9.968 ( 11.270 8.178 0.000) 13.925 10.751 ( 8.903 9.874 0.000) 13.295 10.821 ( -10.021 -4.437 0.000) 10.959 11.175 ( 1.170 0.084 0.000) 1.173 11.195 ( 1.148 0.517 0.000) 1.259 11.349 ( -10.595 -6.350 0.000) 12.352 11.688 ( 3.794 -19.521 0.000) 19.887 12.711 ( -11.288 -9.509 0.000) 14.760 12.998 ( 5.340 13.592 0.000) 14.604 13.242 ( -0.650 9.685 0.000) 9.707 18.213 ( 1.868 0.899 0.000) 2.073 18.419 ( -2.275 -0.666 0.000) 2.370 18.769 ( 0.160 -0.378 0.000) 0.410 18.783 ( 0.139 0.168 0.000) 0.218 20.298 ( 4.296 -3.673 0.000) 5.651 20.844 ( -7.157 -5.593 0.000) 9.083 21.253 ( 1.565 2.146 0.000) 2.656 21.346 ( -0.937 1.512 0.000) 1.779 ======================= Grid point 12 (8/75) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 20.822 6.771 0.000) 21.895 1.608 ( 24.134 0.194 0.000) 24.135 2.198 ( -3.435 5.501 0.000) 6.486 2.288 ( -14.152 1.199 0.000) 14.203 2.803 ( 25.353 4.890 0.000) 25.821 2.962 ( 2.525 2.639 0.000) 3.653 3.042 ( 1.977 -2.917 0.000) 3.523 3.118 ( -1.662 -4.350 0.000) 4.657 3.125 ( 1.003 4.247 0.000) 4.364 3.242 ( 1.620 2.441 0.000) 2.929 3.425 ( 0.421 3.634 0.000) 3.659 3.448 ( -0.509 2.524 0.000) 2.575 3.534 ( 10.097 4.517 0.000) 11.061 3.736 ( -4.107 -2.889 0.000) 5.021 3.844 ( -3.717 -1.249 0.000) 3.921 4.071 ( -5.383 -1.659 0.000) 5.633 4.449 ( -1.408 -2.224 0.000) 2.633 4.473 ( -2.065 2.448 0.000) 3.203 4.493 ( -2.158 -0.733 0.000) 2.279 4.564 ( -6.411 1.061 0.000) 6.498 5.028 ( -4.734 -1.149 0.000) 4.871 5.205 ( -17.073 3.405 0.000) 17.409 5.390 ( 15.543 -4.432 0.000) 16.163 5.618 ( 11.561 -8.113 0.000) 14.123 5.693 ( 3.348 -17.920 0.000) 18.230 5.952 ( -5.505 -0.002 0.000) 5.505 6.124 ( -15.535 -5.494 0.000) 16.478 6.381 ( 5.383 -22.980 0.000) 23.602 6.479 ( -22.700 -13.963 0.000) 26.651 6.610 ( -6.221 -15.684 0.000) 16.873 7.524 ( 7.437 8.216 0.000) 11.082 7.821 ( -7.066 13.605 0.000) 15.330 8.935 ( 1.505 12.496 0.000) 12.587 8.993 ( -1.190 14.947 0.000) 14.994 9.876 ( 20.845 0.123 0.000) 20.845 10.060 ( 9.739 8.468 0.000) 12.906 10.153 ( 6.760 9.043 0.000) 11.290 10.581 ( -14.625 -3.627 0.000) 15.068 10.869 ( 3.861 3.164 0.000) 4.992 11.133 ( -10.996 -4.057 0.000) 11.721 11.198 ( 1.093 -0.261 0.000) 1.124 11.212 ( 0.529 -0.006 0.000) 0.529 11.865 ( 13.550 -20.630 0.000) 24.682 12.464 ( -14.250 -15.023 0.000) 20.706 13.084 ( 3.924 17.735 0.000) 18.163 13.211 ( -2.361 14.401 0.000) 14.593 18.256 ( 2.588 0.740 0.000) 2.692 18.368 ( -2.874 -0.044 0.000) 2.875 18.773 ( 0.303 -0.477 0.000) 0.565 18.783 ( -0.093 -0.095 0.000) 0.133 20.404 ( 6.520 -5.545 0.000) 8.559 20.696 ( -7.913 -6.188 0.000) 10.046 21.279 ( 1.175 2.182 0.000) 2.478 21.324 ( -1.215 1.975 0.000) 2.319 ======================= Grid point 13 (9/75) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( -17.830 3.871 0.000) 18.245 1.977 ( 17.830 3.871 0.000) 18.245 2.005 ( -16.013 2.710 0.000) 16.241 2.005 ( 16.013 2.710 0.000) 16.241 3.026 ( -2.880 -1.834 0.000) 3.415 3.026 ( 2.880 -1.834 0.000) 3.415 3.082 ( -2.034 -4.080 0.000) 4.559 3.082 ( 2.034 -4.080 0.000) 4.559 3.198 ( -6.898 4.723 0.000) 8.360 3.198 ( 6.898 4.723 0.000) 8.360 3.436 ( -0.677 3.449 0.000) 3.514 3.436 ( 0.677 3.449 0.000) 3.514 3.679 ( -3.467 -3.099 0.000) 4.650 3.679 ( 3.467 -3.099 0.000) 4.650 3.903 ( -9.617 6.782 0.000) 11.768 3.903 ( 9.617 6.782 0.000) 11.768 4.458 ( -1.835 -0.181 0.000) 1.844 4.458 ( 1.835 -0.181 0.000) 1.844 4.474 ( -2.425 2.139 0.000) 3.233 4.474 ( 2.425 2.139 0.000) 3.233 4.988 ( -3.715 -3.365 0.000) 5.012 4.988 ( 3.715 -3.365 0.000) 5.012 5.648 ( -9.637 -7.526 0.000) 12.228 5.648 ( 9.637 -7.526 0.000) 12.228 5.849 ( -11.817 -13.009 0.000) 17.575 5.849 ( 11.817 -13.009 0.000) 17.575 6.068 ( -18.114 -6.625 0.000) 19.288 6.068 ( 18.114 -6.625 0.000) 19.288 6.495 ( -5.951 -16.932 0.000) 17.947 6.495 ( 5.951 -16.932 0.000) 17.947 7.674 ( -7.878 11.821 0.000) 14.206 7.674 ( 7.878 11.821 0.000) 14.206 8.965 ( -1.563 14.803 0.000) 14.886 8.965 ( 1.563 14.803 0.000) 14.886 10.195 ( -2.963 8.574 0.000) 9.072 10.195 ( 2.963 8.574 0.000) 9.072 10.259 ( -18.433 -2.300 0.000) 18.576 10.259 ( 18.433 -2.300 0.000) 18.576 10.956 ( -6.546 -1.692 0.000) 6.762 10.956 ( 6.546 -1.692 0.000) 6.762 11.214 ( -0.403 -0.302 0.000) 0.504 11.214 ( 0.403 -0.302 0.000) 0.504 12.165 ( -16.256 -18.210 0.000) 24.411 12.165 ( 16.256 -18.210 0.000) 24.411 13.155 ( -3.345 17.365 0.000) 17.684 13.155 ( 3.345 17.365 0.000) 17.684 18.311 ( -2.967 0.437 0.000) 2.999 18.311 ( 2.967 0.437 0.000) 2.999 18.779 ( -0.271 -0.353 0.000) 0.445 18.779 ( 0.271 -0.353 0.000) 0.445 20.544 ( -7.683 -6.260 0.000) 9.910 20.544 ( 7.683 -6.260 0.000) 9.910 21.301 ( -1.151 2.126 0.000) 2.417 21.301 ( 1.151 2.126 0.000) 2.417 ======================= Grid point 20 (10/75) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 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| 1.280 ( 16.502 16.502 0.000) 23.337 1.454 ( 16.193 16.193 0.000) 22.900 2.322 ( 4.758 4.758 0.000) 6.729 2.456 ( -5.341 -5.341 0.000) 7.553 2.558 ( 19.237 19.237 0.000) 27.205 2.986 ( -1.066 -1.066 0.000) 1.508 3.016 ( 1.720 1.720 0.000) 2.433 3.084 ( -2.734 -2.734 0.000) 3.867 3.117 ( 4.156 4.156 0.000) 5.877 3.268 ( 4.526 4.526 0.000) 6.401 3.464 ( 1.453 1.453 0.000) 2.055 3.469 ( 9.070 9.070 0.000) 12.826 3.480 ( 1.570 1.570 0.000) 2.220 3.773 ( -0.470 -0.470 0.000) 0.665 3.866 ( -6.850 -6.850 0.000) 9.687 4.027 ( -4.896 -4.896 0.000) 6.923 4.452 ( -0.672 -0.672 0.000) 0.951 4.477 ( -5.979 -5.979 0.000) 8.456 4.584 ( 0.520 0.520 0.000) 0.735 4.619 ( -3.369 -3.369 0.000) 4.764 5.135 ( 4.073 4.073 0.000) 5.760 5.155 ( 3.856 3.856 0.000) 5.453 5.367 ( -20.920 -20.920 0.000) 29.585 5.397 ( 2.249 2.249 0.000) 3.181 5.712 ( -5.760 -5.760 0.000) 8.146 5.822 ( -6.080 -6.080 0.000) 8.598 6.010 ( -4.462 -4.462 0.000) 6.310 6.319 ( -22.089 -22.089 0.000) 31.238 6.418 ( -4.906 -4.906 0.000) 6.937 6.549 ( -19.803 -19.803 0.000) 28.005 7.536 ( 9.591 9.591 0.000) 13.564 8.090 ( 3.688 3.688 0.000) 5.216 9.057 ( 7.031 7.031 0.000) 9.943 9.195 ( 6.569 6.569 0.000) 9.289 9.627 ( 11.377 11.377 0.000) 16.089 10.079 ( 11.709 11.709 0.000) 16.560 10.154 ( 10.670 10.670 0.000) 15.090 10.691 ( -8.963 -8.963 0.000) 12.676 10.977 ( 10.108 10.108 0.000) 14.295 11.181 ( -9.463 -9.463 0.000) 13.382 11.181 ( 0.535 0.535 0.000) 0.756 11.205 ( 0.464 0.464 0.000) 0.657 11.393 ( -8.953 -8.953 0.000) 12.662 12.455 ( -14.900 -14.900 0.000) 21.072 13.255 ( 10.681 10.681 0.000) 15.106 13.394 ( 5.835 5.835 0.000) 8.252 18.238 ( 1.690 1.690 0.000) 2.390 18.399 ( -1.395 -1.395 0.000) 1.973 18.763 ( -0.134 -0.134 0.000) 0.189 18.783 ( -0.127 -0.127 0.000) 0.179 20.258 ( 0.094 0.094 0.000) 0.132 20.708 ( -7.919 -7.919 0.000) 11.199 21.292 ( 1.719 1.719 0.000) 2.431 21.363 ( 0.161 0.161 0.000) 0.227 ======================= Grid point 21 (11/75) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 22.867 8.187 0.000) 24.289 1.776 ( 16.484 10.701 0.000) 19.653 2.308 ( -9.915 0.437 0.000) 9.925 2.336 ( -5.166 8.422 0.000) 9.880 2.830 ( 9.206 -2.923 0.000) 9.659 2.979 ( 0.464 -3.104 0.000) 3.138 3.015 ( -0.762 1.005 0.000) 1.261 3.039 ( -2.075 -3.545 0.000) 4.108 3.240 ( 6.390 8.902 0.000) 10.958 3.338 ( 2.488 6.458 0.000) 6.920 3.486 ( 0.872 2.478 0.000) 2.627 3.498 ( 0.341 2.095 0.000) 2.122 3.584 ( 3.002 0.237 0.000) 3.011 3.711 ( -6.867 -3.478 0.000) 7.698 3.884 ( 6.868 7.898 0.000) 10.466 3.989 ( 0.891 -5.382 0.000) 5.456 4.373 ( -1.700 -8.274 0.000) 8.447 4.473 ( 2.522 1.919 0.000) 3.169 4.531 ( -2.411 2.907 0.000) 3.777 4.580 ( -2.987 0.307 0.000) 3.003 4.935 ( -15.139 -14.239 0.000) 20.783 5.234 ( -8.946 -1.019 0.000) 9.004 5.289 ( 9.526 -4.740 0.000) 10.641 5.413 ( -4.955 -2.273 0.000) 5.451 5.472 ( 4.029 -6.242 0.000) 7.429 5.838 ( -14.282 -20.561 0.000) 25.035 5.917 ( -4.040 -3.398 0.000) 5.279 6.026 ( 4.900 -14.896 0.000) 15.681 6.189 ( -16.675 -14.392 0.000) 22.027 6.330 ( -5.809 -11.283 0.000) 12.690 7.738 ( 10.811 12.771 0.000) 16.733 8.076 ( -4.567 11.032 0.000) 11.940 9.178 ( 5.264 11.590 0.000) 12.729 9.268 ( 1.290 11.972 0.000) 12.041 9.894 ( 15.440 2.163 0.000) 15.590 10.277 ( 8.887 12.901 0.000) 15.666 10.352 ( 8.066 10.088 0.000) 12.916 10.477 ( -12.923 -7.015 0.000) 14.704 10.951 ( -6.567 2.646 0.000) 7.080 11.043 ( -7.986 -2.351 0.000) 8.325 11.194 ( 0.720 -0.123 0.000) 0.731 11.211 ( 0.036 -0.175 0.000) 0.179 11.477 ( 15.192 -18.140 0.000) 23.662 12.148 ( -16.703 -16.776 0.000) 23.673 13.408 ( 5.438 14.084 0.000) 15.097 13.469 ( 2.010 11.581 0.000) 11.754 18.277 ( 2.229 1.311 0.000) 2.586 18.365 ( -2.046 -0.304 0.000) 2.069 18.764 ( 0.202 -0.432 0.000) 0.477 18.778 ( -0.359 -0.396 0.000) 0.534 20.301 ( 4.044 -4.290 0.000) 5.895 20.551 ( -8.035 -8.127 0.000) 11.429 21.319 ( 1.140 1.737 0.000) 2.077 21.356 ( -0.739 1.060 0.000) 1.292 ======================= Grid point 22 (12/75) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 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| 2.075 ( -13.985 5.742 0.000) 15.118 2.075 ( 13.985 5.742 0.000) 15.118 2.097 ( -18.459 7.124 0.000) 19.786 2.097 ( 18.459 7.124 0.000) 19.786 2.966 ( -4.928 -4.351 0.000) 6.574 2.966 ( 4.928 -4.351 0.000) 6.574 3.001 ( -1.709 -3.814 0.000) 4.179 3.001 ( 1.709 -3.814 0.000) 4.179 3.331 ( -3.264 8.278 0.000) 8.899 3.331 ( 3.264 8.278 0.000) 8.899 3.497 ( -0.313 2.512 0.000) 2.531 3.497 ( 0.313 2.512 0.000) 2.531 3.627 ( -2.202 -2.357 0.000) 3.225 3.627 ( 2.202 -2.357 0.000) 3.225 3.973 ( -3.140 -0.419 0.000) 3.168 3.973 ( 3.140 -0.419 0.000) 3.168 4.450 ( -6.594 -3.728 0.000) 7.575 4.450 ( 6.594 -3.728 0.000) 7.575 4.525 ( -1.774 2.696 0.000) 3.228 4.525 ( 1.774 2.696 0.000) 3.228 4.909 ( -14.071 -1.687 0.000) 14.172 4.909 ( 14.071 -1.687 0.000) 14.172 5.464 ( -6.244 -10.047 0.000) 11.830 5.464 ( 6.244 -10.047 0.000) 11.830 5.551 ( -12.330 -13.674 0.000) 18.412 5.551 ( 12.330 -13.674 0.000) 18.412 5.938 ( -7.867 -6.317 0.000) 10.089 5.938 ( 7.867 -6.317 0.000) 10.089 6.189 ( -8.531 -14.277 0.000) 16.631 6.189 ( 8.531 -14.277 0.000) 16.631 7.937 ( -9.228 13.810 0.000) 16.609 7.937 ( 9.228 13.810 0.000) 16.609 9.255 ( -2.491 13.649 0.000) 13.874 9.255 ( 2.491 13.649 0.000) 13.874 10.199 ( -15.491 -3.685 0.000) 15.923 10.199 ( 15.491 -3.685 0.000) 15.923 10.406 ( -3.020 12.168 0.000) 12.537 10.406 ( 3.020 12.168 0.000) 12.537 10.911 ( -3.493 -2.798 0.000) 4.476 10.911 ( 3.493 -2.798 0.000) 4.476 11.206 ( -0.469 -0.410 0.000) 0.623 11.206 ( 0.469 -0.410 0.000) 0.623 11.811 ( -17.894 -17.324 0.000) 24.906 11.811 ( 17.894 -17.324 0.000) 24.906 13.474 ( -1.484 14.450 0.000) 14.526 13.474 ( 1.484 14.450 0.000) 14.526 18.322 ( -2.367 0.651 0.000) 2.455 18.322 ( 2.367 0.651 0.000) 2.455 18.770 ( -0.400 -0.531 0.000) 0.665 18.770 ( 0.400 -0.531 0.000) 0.665 20.407 ( -6.673 -7.048 0.000) 9.706 20.407 ( 6.673 -7.048 0.000) 9.706 21.339 ( -0.953 1.528 0.000) 1.801 21.339 ( 0.953 1.528 0.000) 1.801 ======================= Grid point 30 (13/75) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 17.050 17.050 0.000) 24.113 1.992 ( 10.916 10.916 0.000) 15.438 2.286 ( -3.170 -3.170 0.000) 4.483 2.479 ( 2.390 2.390 0.000) 3.380 2.738 ( -2.851 -2.851 0.000) 4.032 2.938 ( -0.882 -0.882 0.000) 1.247 2.980 ( -4.484 -4.484 0.000) 6.341 2.981 ( -2.468 -2.468 0.000) 3.491 3.435 ( 8.636 8.636 0.000) 12.213 3.437 ( 3.187 3.187 0.000) 4.507 3.519 ( 1.010 1.010 0.000) 1.428 3.523 ( 0.646 0.646 0.000) 0.914 3.599 ( 1.145 1.145 0.000) 1.619 3.600 ( -5.874 -5.874 0.000) 8.307 3.877 ( -1.996 -1.996 0.000) 2.822 4.057 ( 3.258 3.258 0.000) 4.607 4.155 ( -9.407 -9.407 0.000) 13.304 4.541 ( -19.152 -19.152 0.000) 27.086 4.560 ( -0.042 -0.042 0.000) 0.059 4.577 ( -0.421 -0.421 0.000) 0.595 4.652 ( 14.779 14.779 0.000) 20.901 5.249 ( 1.083 1.083 0.000) 1.532 5.273 ( 3.493 3.493 0.000) 4.939 5.351 ( -12.285 -12.285 0.000) 17.373 5.382 ( -3.515 -3.515 0.000) 4.971 5.586 ( -5.329 -5.329 0.000) 7.536 5.786 ( -3.978 -3.978 0.000) 5.626 5.843 ( -3.277 -3.277 0.000) 4.634 5.954 ( -9.451 -9.451 0.000) 13.365 6.133 ( -10.289 -10.289 0.000) 14.551 7.983 ( 11.721 11.721 0.000) 16.576 8.210 ( 2.283 2.283 0.000) 3.229 9.370 ( 7.943 7.943 0.000) 11.233 9.437 ( 5.314 5.314 0.000) 7.515 9.974 ( 6.274 6.274 0.000) 8.873 10.316 ( -9.354 -9.354 0.000) 13.228 10.519 ( 7.747 7.747 0.000) 10.957 10.520 ( 10.678 10.678 0.000) 15.101 10.867 ( -6.076 -6.076 0.000) 8.592 11.055 ( -8.055 -8.055 0.000) 11.391 11.194 ( 0.150 0.150 0.000) 0.213 11.206 ( -0.316 -0.316 0.000) 0.447 11.285 ( 5.517 5.517 0.000) 7.802 11.826 ( -16.357 -16.357 0.000) 23.132 13.614 ( 7.266 7.266 0.000) 10.276 13.641 ( 5.910 5.910 0.000) 8.358 18.305 ( 1.543 1.543 0.000) 2.182 18.355 ( -0.818 -0.818 0.000) 1.157 18.759 ( -0.099 -0.099 0.000) 0.140 18.769 ( -0.497 -0.497 0.000) 0.703 20.256 ( -0.163 -0.163 0.000) 0.231 20.401 ( -6.948 -6.948 0.000) 9.826 21.345 ( 0.930 0.930 0.000) 1.315 21.365 ( -0.061 -0.061 0.000) 0.086 ======================= Grid point 31 (14/75) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( -7.872 4.313 0.000) 8.976 2.178 ( 7.872 4.313 0.000) 8.976 2.288 ( -17.705 12.403 0.000) 21.617 2.288 ( 17.705 12.403 0.000) 21.617 2.842 ( -9.125 -9.027 0.000) 12.836 2.842 ( 9.125 -9.027 0.000) 12.836 2.944 ( -1.284 -2.015 0.000) 2.390 2.944 ( 1.284 -2.015 0.000) 2.390 3.472 ( -2.129 4.064 0.000) 4.588 3.472 ( 2.129 4.064 0.000) 4.588 3.528 ( -0.043 0.779 0.000) 0.780 3.528 ( 0.043 0.779 0.000) 0.780 3.595 ( -2.492 0.156 0.000) 2.497 3.595 ( 2.492 0.156 0.000) 2.497 3.928 ( -6.830 -2.000 0.000) 7.117 3.928 ( 6.830 -2.000 0.000) 7.117 4.236 ( -10.956 -14.383 0.000) 18.081 4.236 ( 10.956 -14.383 0.000) 18.081 4.562 ( -0.708 0.926 0.000) 1.165 4.562 ( 0.708 0.926 0.000) 1.165 5.010 ( -19.268 8.587 0.000) 21.094 5.010 ( 19.268 8.587 0.000) 21.094 5.310 ( -4.093 -5.073 0.000) 6.518 5.310 ( 4.093 -5.073 0.000) 6.518 5.408 ( -8.962 -0.730 0.000) 8.991 5.408 ( 8.962 -0.730 0.000) 8.991 5.832 ( -2.897 -4.285 0.000) 5.173 5.832 ( 2.897 -4.285 0.000) 5.173 5.920 ( -11.266 -13.671 0.000) 17.715 5.920 ( 11.266 -13.671 0.000) 17.715 8.165 ( -6.444 8.895 0.000) 10.984 8.165 ( 6.444 8.895 0.000) 10.984 9.470 ( -1.946 8.122 0.000) 8.352 9.470 ( 1.946 8.122 0.000) 8.352 10.130 ( -9.362 -3.014 0.000) 9.835 10.130 ( 9.362 -3.014 0.000) 9.835 10.627 ( -2.526 9.827 0.000) 10.147 10.627 ( 2.526 9.827 0.000) 10.147 10.855 ( -7.729 -2.827 0.000) 8.230 10.855 ( 7.729 -2.827 0.000) 8.230 11.199 ( -0.323 -0.279 0.000) 0.427 11.199 ( 0.323 -0.279 0.000) 0.427 11.520 ( -14.933 -11.915 0.000) 19.104 11.520 ( 14.933 -11.915 0.000) 19.104 13.692 ( -0.721 7.743 0.000) 7.777 13.692 ( 0.721 7.743 0.000) 7.777 18.333 ( -1.340 0.487 0.000) 1.426 18.333 ( 1.340 0.487 0.000) 1.426 18.761 ( -0.302 -0.401 0.000) 0.502 18.761 ( 0.302 -0.401 0.000) 0.502 20.294 ( -3.924 -4.219 0.000) 5.761 20.294 ( 3.924 -4.219 0.000) 5.761 21.358 ( -0.531 0.516 0.000) 0.741 21.358 ( 0.531 0.516 0.000) 0.741 ======================= Grid point 44 (15/75) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.502 ( -0.000 -0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.625 ( -0.000 -0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 5.100 ( -0.000 -0.000 0.000) 0.000 5.100 ( -0.000 -0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 5.788 ( -0.000 -0.000 0.000) 0.000 5.788 ( 0.000 0.000 0.000) 0.000 8.255 ( 0.000 0.000 0.000) 0.000 8.255 ( 0.000 0.000 0.000) 0.000 9.552 ( 0.000 0.000 0.000) 0.000 9.552 ( 0.000 0.000 0.000) 0.000 10.098 ( -0.000 -0.000 0.000) 0.000 10.098 ( 0.000 0.000 0.000) 0.000 10.743 ( -0.000 -0.000 0.000) 0.000 10.743 ( 0.000 0.000 0.000) 0.000 10.815 ( 0.000 0.000 0.000) 0.000 10.815 ( 0.000 0.000 0.000) 0.000 11.197 ( 0.000 0.000 0.000) 0.000 11.197 ( 0.000 0.000 0.000) 0.000 11.393 ( 0.000 0.000 0.000) 0.000 11.393 ( 0.000 0.000 0.000) 0.000 13.767 ( 0.000 0.000 0.000) 0.000 13.767 ( 0.000 0.000 0.000) 0.000 18.338 ( 0.000 0.000 0.000) 0.000 18.338 ( 0.000 0.000 0.000) 0.000 18.757 ( 0.000 0.000 0.000) 0.000 18.757 ( 0.000 0.000 0.000) 0.000 20.252 ( 0.000 0.000 0.000) 0.000 20.252 ( 0.000 0.000 0.000) 0.000 21.363 ( 0.000 0.000 0.000) 0.000 21.363 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 81 (16/75) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 0.000 28.161) 28.161 0.544 ( 0.000 0.000 28.161) 28.161 1.114 ( 0.000 0.000 56.632) 56.632 2.118 ( -0.000 -0.000 -0.043) 0.043 2.716 ( 0.000 0.000 -6.118) 6.118 2.784 ( 0.000 0.000 -3.107) 3.107 2.784 ( 0.000 0.000 -3.107) 3.107 3.071 ( -0.000 -0.000 -2.897) 2.897 3.071 ( 0.000 0.000 -2.897) 2.897 3.324 ( 0.000 0.000 2.252) 2.252 3.415 ( 0.000 0.000 2.947) 2.947 3.415 ( 0.000 0.000 2.947) 2.947 3.716 ( 0.000 0.000 0.831) 0.831 4.132 ( 0.000 0.000 1.098) 1.098 4.132 ( 0.000 0.000 1.098) 1.098 4.245 ( -0.000 -0.000 -10.371) 10.371 4.383 ( 0.000 0.000 2.568) 2.568 4.383 ( 0.000 -0.000 2.568) 2.568 4.498 ( -0.000 -0.000 0.703) 0.703 4.750 ( -0.000 -0.000 9.411) 9.411 5.039 ( -0.000 -0.000 6.524) 6.524 5.039 ( 0.000 0.000 6.524) 6.524 5.222 ( 0.000 0.000 7.820) 7.820 5.811 ( 0.000 0.000 3.255) 3.255 5.811 ( -0.000 0.000 3.255) 3.255 6.594 ( 0.000 0.000 -16.550) 16.550 6.594 ( 0.000 0.000 -16.550) 16.550 6.615 ( 0.000 0.000 -0.976) 0.976 6.631 ( 0.000 0.000 1.884) 1.884 6.888 ( 0.000 0.000 -16.124) 16.124 7.482 ( 0.000 0.000 12.859) 12.859 8.055 ( -0.000 -0.000 15.090) 15.090 8.055 ( 0.000 0.000 15.090) 15.090 8.910 ( 0.000 0.000 -3.857) 3.857 9.412 ( 0.000 0.000 -8.426) 8.426 9.412 ( 0.000 0.000 -8.426) 8.426 9.591 ( 0.000 0.000 -6.720) 6.720 10.288 ( 0.000 0.000 0.725) 0.725 10.288 ( 0.000 0.000 0.725) 0.725 10.986 ( 0.000 0.000 -14.788) 14.788 11.163 ( 0.000 0.000 9.675) 9.675 11.686 ( 0.000 0.000 1.950) 1.950 12.068 ( 0.000 0.000 12.585) 12.585 12.458 ( 0.000 0.000 -0.390) 0.390 13.089 ( 0.000 0.000 0.406) 0.406 13.089 ( 0.000 0.000 0.406) 0.406 18.289 ( 0.000 0.000 12.698) 12.698 18.697 ( 0.000 0.000 -7.155) 7.155 18.697 ( 0.000 0.000 -7.155) 7.155 20.250 ( 0.000 0.000 0.609) 0.609 20.250 ( 0.000 0.000 0.609) 0.609 21.045 ( 0.000 0.000 -3.504) 3.504 21.271 ( 0.000 0.000 2.897) 2.897 21.283 ( 0.000 0.000 -7.139) 7.139 ======================= Grid point 82 (17/75) ======================= q-point: ( 0.12 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 21.074 0.000 18.568) 28.087 0.824 ( 21.118 0.000 20.225) 29.241 1.413 ( 28.374 0.000 40.872) 49.755 2.148 ( 3.356 0.000 0.309) 3.370 2.647 ( -6.073 0.000 -6.272) 8.730 2.828 ( 3.128 0.000 -3.382) 4.607 2.853 ( 5.765 0.000 -2.487) 6.279 3.085 ( 1.481 0.000 -3.187) 3.515 3.108 ( 3.291 0.000 -2.629) 4.212 3.225 ( -12.050 0.000 14.592) 18.924 3.280 ( -2.783 0.000 2.504) 3.744 3.417 ( -0.720 0.000 3.555) 3.627 3.456 ( 2.514 0.000 3.312) 4.158 4.093 ( -3.486 0.000 -0.778) 3.571 4.163 ( -10.330 0.000 -1.674) 10.465 4.295 ( -1.177 0.000 -0.715) 1.377 4.382 ( 5.020 0.000 -3.499) 6.119 4.490 ( 1.759 0.000 0.339) 1.792 4.715 ( -3.360 0.000 8.349) 9.000 4.737 ( 9.587 0.000 -8.505) 12.816 5.036 ( 0.511 0.000 7.191) 7.210 5.039 ( 2.240 0.000 10.542) 10.777 5.294 ( 6.688 0.000 5.542) 8.686 5.730 ( -8.056 0.000 4.330) 9.146 5.938 ( 3.623 0.000 -1.238) 3.829 6.268 ( -8.761 0.000 3.615) 9.477 6.525 ( -5.374 0.000 -6.587) 8.502 6.638 ( 0.943 0.000 -7.744) 7.801 6.847 ( -2.669 0.000 -15.559) 15.787 7.384 ( -8.427 0.000 8.191) 11.752 7.664 ( 50.772 0.000 -52.664) 73.153 7.840 ( -18.091 0.000 16.419) 24.431 7.991 ( -6.261 0.000 12.905) 14.343 8.855 ( -4.260 0.000 -3.656) 5.614 9.380 ( 1.513 0.000 1.383) 2.049 9.499 ( 7.764 0.000 -8.170) 11.271 9.661 ( 7.651 0.000 -3.024) 8.227 10.402 ( 10.577 0.000 0.029) 10.577 10.717 ( 27.019 0.000 -19.274) 33.190 10.986 ( -0.075 0.000 -15.114) 15.114 11.119 ( -4.216 0.000 9.700) 10.577 11.630 ( -6.112 0.000 3.054) 6.833 12.077 ( 1.075 0.000 12.931) 12.975 12.433 ( -0.791 0.000 -6.940) 6.985 13.067 ( -3.027 0.000 -1.269) 3.283 13.067 ( -2.266 0.000 -0.640) 2.355 18.303 ( 1.399 0.000 13.049) 13.124 18.699 ( 0.197 0.000 -7.097) 7.100 18.699 ( 0.198 0.000 -7.097) 7.099 19.521 ( -44.122 0.000 46.233) 63.908 20.276 ( 2.697 0.000 0.458) 2.736 21.082 ( -3.833 0.000 3.092) 4.925 21.143 ( -1.610 0.000 -2.226) 2.748 21.277 ( -0.646 0.000 -7.029) 7.058 ======================= Grid point 83 (18/75) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 21.000 0.000 15.069) 25.847 1.240 ( 23.802 0.000 10.375) 25.965 2.020 ( 25.517 0.000 17.186) 30.765 2.285 ( 15.474 0.000 5.141) 16.305 2.492 ( -9.771 0.000 -4.314) 10.681 2.872 ( 1.638 0.000 -2.052) 2.625 2.967 ( 4.755 0.000 -3.299) 5.787 3.088 ( -1.155 0.000 5.344) 5.467 3.134 ( 3.653 0.000 -3.421) 5.005 3.240 ( -1.479 0.000 3.030) 3.372 3.272 ( 8.759 0.000 -2.329) 9.064 3.409 ( 0.200 0.000 3.482) 3.488 3.489 ( 0.737 0.000 4.416) 4.477 3.951 ( -10.252 0.000 0.156) 10.253 3.987 ( -7.314 0.000 -0.650) 7.343 4.223 ( -4.097 0.000 2.532) 4.816 4.498 ( -0.489 0.000 1.880) 1.943 4.503 ( 3.258 0.000 -0.632) 3.318 4.632 ( -4.801 0.000 7.601) 8.990 4.725 ( -6.024 0.000 -2.130) 6.389 5.106 ( 7.510 0.000 0.091) 7.510 5.144 ( 5.341 0.000 12.575) 13.663 5.455 ( 8.902 0.000 2.699) 9.302 5.532 ( -10.140 0.000 8.441) 13.194 5.918 ( -3.545 0.000 0.375) 3.565 6.138 ( -6.056 0.000 4.356) 7.460 6.404 ( -6.696 0.000 1.879) 6.955 6.655 ( 1.025 0.000 -7.128) 7.202 6.717 ( -11.046 0.000 -11.058) 15.630 7.242 ( -5.618 0.000 3.300) 6.516 7.482 ( -16.121 0.000 12.081) 20.145 7.833 ( -9.392 0.000 7.350) 11.926 8.336 ( 21.176 0.000 -37.474) 43.044 8.783 ( -2.933 0.000 -3.408) 4.497 9.516 ( 11.715 0.000 -0.660) 11.734 9.677 ( 10.021 0.000 -8.894) 13.398 9.856 ( 11.767 0.000 -1.817) 11.907 10.623 ( 9.925 0.000 -2.741) 10.296 10.930 ( -7.927 0.000 -0.295) 7.932 11.073 ( 2.706 0.000 -2.737) 3.849 11.074 ( 9.879 0.000 -7.972) 12.695 11.458 ( -10.343 0.000 4.528) 11.291 12.122 ( 3.985 0.000 12.783) 13.389 12.467 ( 4.073 0.000 -15.036) 15.577 12.959 ( -7.937 0.000 -2.581) 8.346 13.002 ( -4.461 0.000 -3.653) 5.766 18.344 ( 2.802 0.000 14.118) 14.393 18.701 ( -0.203 0.000 -6.407) 6.410 18.704 ( 0.333 0.000 -6.902) 6.910 18.938 ( -18.655 0.000 38.561) 42.836 20.352 ( 5.101 0.000 0.153) 5.103 20.938 ( -8.123 0.000 3.325) 8.777 21.175 ( 1.755 0.000 -5.165) 5.455 21.260 ( -1.018 0.000 -6.720) 6.796 ======================= Grid point 84 (19/75) ======================= q-point: ( 0.38 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 18.486 0.000 8.688) 20.426 1.673 ( 19.975 0.000 5.650) 20.759 2.192 ( -0.811 0.000 4.866) 4.933 2.277 ( -12.159 0.000 0.245) 12.162 2.793 ( 23.506 0.000 2.389) 23.627 2.936 ( 7.712 0.000 3.165) 8.336 3.019 ( 0.925 0.000 -5.133) 5.215 3.095 ( 1.318 0.000 1.879) 2.295 3.193 ( 0.197 0.000 -0.360) 0.411 3.208 ( -1.731 0.000 0.679) 1.860 3.410 ( 4.758 0.000 1.968) 5.149 3.481 ( 8.712 0.000 0.856) 8.754 3.486 ( -0.782 0.000 5.310) 5.368 3.803 ( -4.226 0.000 1.249) 4.406 3.853 ( -5.228 0.000 0.017) 5.228 4.104 ( -10.452 0.000 3.582) 11.049 4.480 ( -1.167 0.000 2.076) 2.381 4.482 ( -3.098 0.000 1.554) 3.466 4.552 ( -3.041 0.000 7.929) 8.492 4.601 ( -5.708 0.000 2.134) 6.094 5.173 ( -2.190 0.000 13.674) 13.849 5.182 ( -4.229 0.000 0.852) 4.314 5.493 ( 11.920 0.000 7.286) 13.970 5.663 ( 10.776 0.000 -2.355) 11.030 5.870 ( -1.122 0.000 -0.515) 1.235 6.001 ( -8.393 0.000 5.337) 9.946 6.287 ( -4.788 0.000 9.417) 10.565 6.462 ( -13.685 0.000 -8.161) 15.933 6.693 ( 3.400 0.000 -1.870) 3.881 7.041 ( -14.155 0.000 18.467) 23.268 7.367 ( 2.941 0.000 -8.209) 8.720 7.647 ( -9.417 0.000 0.563) 9.434 8.594 ( 7.648 0.000 -19.515) 20.960 8.737 ( -2.080 0.000 -4.908) 5.331 9.771 ( 12.377 0.000 -10.398) 16.165 9.859 ( 7.612 0.000 -11.349) 13.665 10.105 ( 14.055 0.000 1.757) 14.164 10.681 ( -10.419 0.000 -4.541) 11.365 10.781 ( 1.095 0.000 3.899) 4.050 11.078 ( -8.967 0.000 -2.012) 9.190 11.194 ( 7.575 0.000 -0.609) 7.600 11.334 ( -1.261 0.000 6.778) 6.894 12.246 ( 9.008 0.000 9.793) 13.306 12.557 ( 3.344 0.000 -10.156) 10.692 12.782 ( -8.568 0.000 -6.405) 10.697 12.897 ( -6.183 0.000 -8.302) 10.352 18.412 ( 4.268 0.000 16.005) 16.564 18.647 ( -7.248 0.000 16.899) 18.388 18.711 ( 0.348 0.000 -6.533) 6.542 18.733 ( -2.407 0.000 3.213) 4.014 20.470 ( 6.952 0.000 0.032) 6.952 20.778 ( -8.384 0.000 1.431) 8.505 21.202 ( 1.068 0.000 -5.296) 5.403 21.240 ( -1.052 0.000 -6.266) 6.354 ======================= Grid point 85 (20/75) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( -4.892 0.000 0.676) 4.938 1.907 ( 4.892 0.000 0.676) 4.938 2.101 ( -2.216 0.000 8.150) 8.446 2.101 ( 2.216 0.000 8.150) 8.446 2.994 ( -4.412 0.000 -5.083) 6.730 2.994 ( 4.412 0.000 -5.083) 6.730 3.122 ( -4.572 0.000 1.894) 4.948 3.122 ( 4.572 0.000 1.894) 4.948 3.161 ( -5.243 0.000 -0.964) 5.331 3.161 ( 5.243 0.000 -0.964) 5.331 3.472 ( -1.016 0.000 6.109) 6.193 3.472 ( 1.016 0.000 6.109) 6.193 3.779 ( -19.477 0.000 4.384) 19.964 3.779 ( 19.477 0.000 4.384) 19.964 3.790 ( -2.990 0.000 0.135) 2.993 3.790 ( 2.990 0.000 0.135) 2.993 4.459 ( -0.622 0.000 1.709) 1.819 4.459 ( 0.622 0.000 1.709) 1.819 4.530 ( -1.237 0.000 5.301) 5.443 4.530 ( 1.237 0.000 5.301) 5.443 5.126 ( -0.520 0.000 10.835) 10.847 5.126 ( 0.520 0.000 10.835) 10.847 5.768 ( -12.385 0.000 4.324) 13.118 5.768 ( 12.385 0.000 4.324) 13.118 5.847 ( -7.071 0.000 -5.971) 9.255 5.847 ( 7.071 0.000 -5.971) 9.255 6.264 ( -4.394 0.000 5.456) 7.005 6.264 ( 4.394 0.000 5.456) 7.005 6.808 ( -8.984 0.000 9.395) 12.999 6.808 ( 8.984 0.000 9.395) 12.999 7.480 ( -7.663 0.000 -5.644) 9.517 7.480 ( 7.663 0.000 -5.644) 9.517 8.690 ( -3.147 0.000 -9.581) 10.084 8.690 ( 3.147 0.000 -9.581) 10.084 9.921 ( -2.166 0.000 -14.164) 14.329 9.921 ( 2.166 0.000 -14.164) 14.329 10.400 ( -15.851 0.000 3.331) 16.197 10.400 ( 15.851 0.000 3.331) 16.197 10.884 ( -8.498 0.000 -2.606) 8.889 10.884 ( 8.498 0.000 -2.606) 8.889 11.305 ( -3.280 0.000 5.835) 6.694 11.305 ( 3.280 0.000 5.835) 6.694 12.456 ( -11.390 0.000 4.964) 12.425 12.456 ( 11.390 0.000 4.964) 12.425 12.774 ( -5.789 0.000 -13.770) 14.938 12.774 ( 5.789 0.000 -13.770) 14.938 18.511 ( -6.034 0.000 18.902) 19.842 18.511 ( 6.034 0.000 18.902) 19.842 18.718 ( -0.342 0.000 -5.604) 5.615 18.718 ( 0.342 0.000 -5.604) 5.615 20.617 ( -8.066 0.000 0.398) 8.076 20.617 ( 8.066 0.000 0.398) 8.076 21.220 ( -0.948 0.000 -5.748) 5.826 21.220 ( 0.948 0.000 -5.748) 5.826 ======================= Grid point 91 (21/75) ======================= q-point: ( 0.12 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 12.400 12.400 17.633) 24.868 1.036 ( 14.681 14.681 20.161) 28.940 1.714 ( 26.467 26.467 28.750) 47.198 2.175 ( 2.973 2.973 0.541) 4.239 2.603 ( -4.498 -4.498 -5.932) 8.698 2.888 ( 4.058 4.058 -1.415) 5.911 2.892 ( 4.275 4.275 -4.319) 7.430 3.094 ( -1.227 -1.227 -0.046) 1.737 3.113 ( 2.094 2.094 -2.600) 3.941 3.182 ( -0.952 -0.952 6.366) 6.507 3.263 ( -0.610 -0.610 5.938) 6.000 3.429 ( 0.856 0.856 1.010) 1.577 3.473 ( 1.273 1.273 4.474) 4.823 4.049 ( -8.965 -8.965 -0.509) 12.688 4.054 ( -3.314 -3.314 -0.715) 4.741 4.255 ( -4.177 -4.177 1.976) 6.229 4.449 ( 6.032 6.032 -4.425) 9.609 4.488 ( -0.325 -0.325 0.745) 0.875 4.686 ( -2.807 -2.807 7.784) 8.737 4.792 ( 1.276 1.276 -4.411) 4.766 5.009 ( 1.461 1.461 9.722) 9.939 5.074 ( 1.208 1.208 5.664) 5.916 5.338 ( 4.703 4.703 6.878) 9.568 5.773 ( -2.015 -2.015 3.597) 4.589 5.906 ( -0.984 -0.984 -3.065) 3.366 6.214 ( -14.888 -14.888 -6.745) 22.109 6.248 ( -4.514 -4.514 5.064) 8.148 6.560 ( -2.690 -2.690 0.019) 3.805 6.937 ( -5.143 -5.143 -10.179) 12.510 7.353 ( -1.985 -1.985 4.942) 5.684 7.545 ( -20.082 -20.082 15.252) 32.236 8.028 ( -1.929 -1.929 7.729) 8.196 8.075 ( 29.593 29.593 -50.394) 65.506 8.865 ( 0.755 0.755 -3.331) 3.498 9.417 ( 4.188 4.188 2.085) 6.279 9.591 ( 8.308 8.308 -8.063) 14.250 9.742 ( 7.967 7.967 -2.523) 11.546 10.552 ( 11.021 11.021 0.822) 15.608 10.811 ( 8.248 8.248 -20.516) 23.601 11.010 ( 2.821 2.821 -14.593) 15.128 11.073 ( -4.480 -4.480 10.304) 12.095 11.569 ( -6.277 -6.277 3.877) 9.687 11.953 ( -7.459 -7.459 15.423) 18.685 12.584 ( 10.272 10.272 -13.904) 20.109 12.920 ( -8.567 -8.567 0.195) 12.118 13.157 ( 2.682 2.682 -3.111) 4.906 18.316 ( 1.371 1.371 13.383) 13.523 18.695 ( -0.086 -0.086 -7.140) 7.141 18.705 ( 0.257 0.257 -6.925) 6.934 19.235 ( -21.892 -21.892 47.845) 56.988 20.254 ( 0.198 0.198 0.354) 0.451 21.013 ( -6.568 -6.568 4.180) 10.185 21.162 ( 2.313 2.313 -5.383) 6.299 21.293 ( 0.442 0.442 -6.340) 6.371 ======================= Grid point 92 (22/75) ======================= q-point: ( 0.25 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 23.191 2.350 10.962) 25.758 1.357 ( 17.738 9.035 15.032) 24.944 2.191 ( 9.854 11.934 7.406) 17.158 2.352 ( 24.820 9.256 9.770) 28.234 2.478 ( -8.250 -1.657 -4.055) 9.340 2.920 ( 0.618 4.485 -1.718) 4.842 3.005 ( 4.404 2.298 -2.414) 5.523 3.071 ( 0.244 -1.531 2.009) 2.538 3.155 ( 2.485 2.654 -1.906) 4.105 3.202 ( 0.863 -1.288 2.436) 2.887 3.331 ( 8.079 4.956 2.346) 9.764 3.438 ( 0.377 2.322 1.073) 2.586 3.493 ( 0.628 0.376 3.871) 3.940 3.878 ( -7.434 -4.919 1.782) 9.091 3.965 ( -6.521 -3.439 -0.343) 7.380 4.167 ( -3.733 -5.119 2.768) 6.914 4.476 ( -0.881 -1.818 1.321) 2.413 4.536 ( 0.371 1.647 -1.079) 2.003 4.623 ( -3.222 0.051 8.063) 8.683 4.739 ( -5.038 0.598 1.381) 5.258 5.058 ( 3.766 -1.566 2.798) 4.947 5.171 ( 8.162 -1.445 5.560) 9.981 5.450 ( 5.433 0.848 5.380) 7.693 5.588 ( -13.956 5.897 4.644) 15.847 5.814 ( -6.752 -10.498 4.126) 13.146 6.096 ( -1.293 -8.003 0.972) 8.165 6.201 ( 0.575 -16.832 -1.107) 16.878 6.460 ( -8.959 -2.958 1.504) 9.554 6.722 ( -12.904 -11.498 -3.538) 17.642 7.138 ( -18.546 -17.702 16.283) 30.372 7.381 ( 2.366 2.300 -1.056) 3.464 7.921 ( -7.695 6.667 -0.128) 10.182 8.551 ( 17.832 16.723 -34.539) 42.315 8.878 ( 0.533 7.489 -3.558) 8.309 9.560 ( 10.666 4.273 -0.548) 11.503 9.769 ( 9.352 8.927 -9.006) 15.756 9.942 ( 11.742 7.960 -2.413) 14.390 10.713 ( 4.456 8.665 -4.829) 10.875 10.903 ( -6.275 -2.769 0.561) 6.881 11.013 ( 6.770 -4.157 -2.844) 8.438 11.103 ( 4.072 0.987 -6.966) 8.129 11.405 ( -9.072 -5.179 4.847) 11.515 11.875 ( -0.176 -14.866 12.922) 19.698 12.694 ( -6.748 -0.742 -3.584) 7.676 12.796 ( 3.374 5.643 -12.945) 14.519 13.171 ( -1.036 8.233 -5.103) 9.741 18.356 ( 2.714 1.257 14.403) 14.711 18.695 ( -0.071 -0.343 -6.781) 6.790 18.707 ( -0.153 -0.037 -6.000) 6.002 18.879 ( -13.740 -5.444 35.692) 38.631 20.301 ( 4.186 -3.718 0.142) 5.601 20.868 ( -8.060 -6.380 2.127) 10.498 21.203 ( 1.722 2.300 -5.058) 5.817 21.288 ( -0.760 1.891 -6.029) 6.364 ======================= Grid point 93 (23/75) ======================= q-point: ( 0.38 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 20.728 2.007 6.170) 21.720 1.701 ( 17.437 4.472 7.864) 19.645 2.239 ( -3.082 4.350 3.551) 6.406 2.293 ( -10.147 1.655 0.897) 10.320 2.833 ( 16.915 3.015 -0.188) 17.183 2.952 ( 4.620 1.169 2.771) 5.513 3.030 ( -0.450 -0.465 -2.673) 2.751 3.101 ( 1.270 0.569 0.114) 1.397 3.204 ( 1.145 1.578 0.720) 2.078 3.221 ( 1.791 3.305 3.892) 5.411 3.452 ( 2.448 3.211 1.304) 4.243 3.491 ( 1.867 0.467 3.874) 4.325 3.534 ( 8.542 5.273 0.659) 10.061 3.770 ( -4.725 -1.729 3.479) 6.117 3.848 ( -2.578 -0.333 0.680) 2.687 4.097 ( -5.134 -1.967 2.939) 6.234 4.453 ( -1.298 -1.940 2.337) 3.303 4.491 ( -2.619 -0.659 0.190) 2.707 4.559 ( -3.066 1.017 7.322) 8.003 4.626 ( -6.195 3.008 3.958) 7.943 5.107 ( -1.029 -4.493 6.719) 8.148 5.252 ( -9.424 3.846 5.758) 11.695 5.424 ( 9.436 -9.176 3.765) 13.690 5.538 ( 4.735 -8.163 0.379) 9.445 5.788 ( 1.856 -7.801 4.824) 9.358 6.009 ( -6.308 -0.392 5.251) 8.217 6.218 ( -11.074 -13.177 2.119) 17.342 6.264 ( 1.283 -9.625 0.970) 9.758 6.548 ( -4.292 -13.254 1.441) 14.006 6.813 ( -14.450 -19.526 17.775) 30.100 7.464 ( 5.773 8.800 -6.226) 12.228 7.758 ( -8.657 10.545 -5.057) 14.551 8.781 ( 6.990 15.343 -19.162) 25.523 8.882 ( -0.188 11.959 -5.411) 13.128 9.802 ( 12.664 2.626 -8.786) 15.636 9.931 ( 6.490 7.231 -11.995) 15.437 10.174 ( 12.112 6.902 0.232) 13.942 10.678 ( -11.567 -0.298 -1.123) 11.625 10.776 ( 0.595 -0.401 0.188) 0.742 11.042 ( -9.619 -3.688 -2.332) 10.563 11.192 ( 8.305 0.064 -0.298) 8.311 11.321 ( -0.016 -1.206 6.495) 6.606 11.956 ( 8.630 -19.110 7.007) 22.108 12.466 ( -13.814 -15.260 0.064) 20.584 12.915 ( 6.403 18.439 -14.507) 24.320 13.123 ( -3.772 13.382 -7.697) 15.892 18.422 ( 4.070 0.977 16.200) 16.732 18.639 ( -6.789 -0.734 18.140) 19.383 18.706 ( 0.287 -0.539 -5.985) 6.016 18.728 ( -1.744 -0.493 0.714) 1.947 20.406 ( 6.523 -5.542 0.023) 8.559 20.707 ( -8.412 -6.537 0.888) 10.690 21.230 ( 1.102 2.367 -5.100) 5.729 21.269 ( -1.043 2.347 -5.730) 6.280 ======================= Grid point 94 (24/75) ======================= q-point: (-0.50 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( -3.702 2.829 0.172) 4.662 1.934 ( 3.702 2.829 0.172) 4.662 2.132 ( -3.672 3.261 8.215) 9.571 2.132 ( 3.672 3.261 8.215) 9.571 2.979 ( -3.778 -1.535 -4.500) 6.073 2.979 ( 3.778 -1.535 -4.500) 6.073 3.085 ( -3.636 -2.152 0.690) 4.281 3.085 ( 3.636 -2.152 0.690) 4.281 3.226 ( -1.157 5.037 1.972) 5.531 3.226 ( 1.157 5.037 1.972) 5.531 3.497 ( -1.231 2.243 4.998) 5.615 3.497 ( 1.231 2.243 4.998) 5.615 3.690 ( -4.598 -3.569 1.569) 6.028 3.690 ( 4.598 -3.569 1.569) 6.028 3.929 ( -10.282 7.476 3.195) 13.108 3.929 ( 10.282 7.476 3.195) 13.108 4.454 ( -1.412 -0.130 0.685) 1.575 4.454 ( 1.412 -0.130 0.685) 1.575 4.538 ( -1.805 1.198 5.232) 5.663 4.538 ( 1.805 1.198 5.232) 5.663 5.098 ( -3.115 -3.596 11.001) 11.986 5.098 ( 3.115 -3.596 11.001) 11.986 5.616 ( -1.484 -13.092 -2.255) 13.368 5.616 ( 1.484 -13.092 -2.255) 13.368 5.827 ( -7.845 -3.261 2.465) 8.846 5.827 ( 7.845 -3.261 2.465) 8.846 6.196 ( -6.331 -6.326 6.434) 11.022 6.196 ( 6.331 -6.326 6.434) 11.022 6.593 ( -7.943 -18.150 10.517) 22.430 6.593 ( 7.943 -18.150 10.517) 22.430 7.597 ( -7.781 10.982 -7.184) 15.257 7.597 ( 7.781 10.982 -7.184) 15.257 8.862 ( -2.166 14.457 -9.952) 17.685 8.862 ( 2.166 14.457 -9.952) 17.685 9.973 ( -3.368 4.563 -14.508) 15.577 9.973 ( 3.368 4.563 -14.508) 15.577 10.421 ( -13.530 2.569 4.099) 14.369 10.421 ( 13.530 2.569 4.099) 14.369 10.855 ( -7.593 -2.816 -3.345) 8.762 10.855 ( 7.593 -2.816 -3.345) 8.762 11.302 ( -2.970 -0.251 5.847) 6.562 11.302 ( 2.970 -0.251 5.847) 6.562 12.188 ( -14.186 -18.516 1.757) 23.392 12.188 ( 14.186 -18.516 1.757) 23.392 13.032 ( -5.497 17.283 -11.034) 21.229 13.032 ( 5.497 17.283 -11.034) 21.229 18.515 ( -5.612 0.388 18.922) 19.741 18.515 ( 5.612 0.388 18.922) 19.741 18.713 ( -0.453 -0.441 -5.687) 5.722 18.713 ( 0.453 -0.441 -5.687) 5.722 20.547 ( -7.903 -6.353 0.226) 10.143 20.547 ( 7.903 -6.353 0.226) 10.143 21.249 ( -0.991 2.413 -5.390) 5.988 21.249 ( 0.991 2.413 -5.390) 5.988 ======================= Grid point 101 (25/75) ======================= q-point: ( 0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 15.092 15.092 9.868) 23.514 1.577 ( 13.000 13.000 11.205) 21.530 2.337 ( 4.602 4.602 1.192) 6.617 2.422 ( -3.929 -3.929 -2.590) 6.131 2.641 ( 15.192 15.192 7.148) 22.643 2.995 ( -0.123 -0.123 0.502) 0.531 3.029 ( 2.345 2.345 0.810) 3.414 3.037 ( -1.025 -1.025 -0.793) 1.653 3.223 ( 4.181 4.181 5.783) 8.270 3.238 ( 4.386 4.386 -2.795) 6.803 3.438 ( 3.451 3.451 3.778) 6.172 3.478 ( 1.501 1.501 -0.961) 2.330 3.538 ( 6.565 6.565 2.255) 9.555 3.823 ( 0.364 0.364 5.210) 5.236 3.864 ( -6.511 -6.511 0.115) 9.208 4.059 ( -4.899 -4.899 3.188) 7.626 4.444 ( -1.156 -1.156 0.098) 1.638 4.493 ( -4.841 -4.841 2.987) 7.469 4.670 ( 1.379 1.379 5.906) 6.220 4.705 ( -2.916 -2.916 6.340) 7.564 5.063 ( -3.930 -3.930 -2.499) 6.094 5.103 ( 2.009 2.009 -0.206) 2.849 5.522 ( 4.101 4.101 10.564) 12.051 5.536 ( -12.813 -12.813 12.196) 21.842 5.725 ( -5.475 -5.475 1.469) 7.880 5.774 ( -5.038 -5.038 -1.735) 7.333 6.068 ( -4.868 -4.868 4.888) 8.443 6.379 ( -18.366 -18.366 5.181) 26.486 6.410 ( -5.337 -5.337 0.495) 7.564 6.750 ( -19.089 -19.089 17.032) 31.920 7.500 ( 8.030 8.030 -3.537) 11.894 8.012 ( 1.595 1.595 -6.741) 7.108 8.859 ( 13.964 13.964 -27.265) 33.665 9.013 ( 6.045 6.045 -4.900) 9.854 9.677 ( 7.853 7.853 -1.719) 11.238 9.966 ( 9.620 9.620 -10.690) 17.303 10.129 ( 10.857 10.857 -2.745) 15.597 10.820 ( -5.880 -5.880 11.604) 14.276 10.842 ( -1.973 -1.973 -21.351) 21.533 11.004 ( 9.268 9.268 3.025) 13.452 11.089 ( -3.906 -3.906 -4.782) 7.306 11.297 ( -3.842 -3.842 4.672) 7.165 11.659 ( -7.062 -7.062 14.757) 17.819 12.454 ( -14.901 -14.901 -0.102) 21.073 13.062 ( 12.367 12.367 -16.887) 24.312 13.298 ( 4.732 4.732 -7.519) 10.066 18.392 ( 2.414 2.414 15.276) 15.653 18.690 ( -0.151 -0.151 -7.150) 7.153 18.695 ( -1.623 -1.623 1.640) 2.820 18.765 ( -5.148 -5.148 22.440) 23.591 20.260 ( 0.058 0.058 0.007) 0.082 20.720 ( -8.360 -8.360 0.956) 11.861 21.245 ( 1.845 1.845 -4.820) 5.481 21.311 ( 0.400 0.400 -5.450) 5.480 ======================= Grid point 102 (26/75) ======================= q-point: ( 0.38 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 20.090 8.215 6.020) 22.524 1.834 ( 12.833 8.355 5.369) 16.227 2.297 ( -6.769 0.771 -0.406) 6.825 2.383 ( -3.534 7.854 4.292) 9.623 2.855 ( 7.633 -1.441 0.784) 7.807 2.963 ( -1.350 -0.474 0.976) 1.732 3.010 ( -0.778 -0.916 -0.985) 1.554 3.074 ( 0.105 -2.546 1.878) 3.166 3.300 ( 2.258 6.757 -1.041) 7.200 3.335 ( 4.879 7.870 5.549) 10.795 3.494 ( 2.508 0.595 0.670) 2.664 3.507 ( 2.699 1.942 2.256) 4.018 3.641 ( 1.827 4.383 4.073) 6.256 3.718 ( -7.174 -4.941 1.182) 8.791 3.927 ( 7.374 8.873 4.999) 12.573 4.016 ( 0.616 -5.196 3.067) 6.065 4.406 ( -1.520 -5.446 4.689) 7.346 4.456 ( 2.000 0.807 -1.539) 2.650 4.588 ( -4.596 1.515 4.398) 6.539 4.687 ( -2.845 0.746 8.746) 9.227 4.944 ( -5.782 -13.735 1.937) 15.028 5.189 ( -0.939 -7.930 -0.826) 8.028 5.298 ( -7.083 -2.038 4.048) 8.409 5.453 ( -7.552 -0.233 6.349) 9.869 5.646 ( 5.096 -4.605 11.061) 13.020 5.864 ( -2.160 -17.898 1.041) 18.057 5.973 ( -2.414 -3.816 5.519) 7.131 6.097 ( -4.402 -10.828 10.253) 15.548 6.300 ( -7.188 -10.579 3.938) 13.382 6.439 ( -12.519 -16.808 15.199) 25.889 7.670 ( 9.177 11.755 -6.735) 16.363 7.976 ( -4.895 9.980 -9.534) 14.645 9.067 ( 7.153 12.922 -17.956) 23.249 9.108 ( 3.611 10.381 -7.272) 13.179 9.862 ( 10.774 3.635 -5.806) 12.767 10.097 ( 3.032 8.017 -13.581) 16.060 10.341 ( 10.366 9.082 -2.386) 13.987 10.670 ( -8.481 -0.310 10.151) 13.231 10.773 ( -2.674 0.245 -12.865) 13.143 10.940 ( -9.574 -6.444 -2.166) 11.742 11.213 ( 7.786 2.519 1.429) 8.308 11.293 ( 1.938 -1.492 5.317) 5.852 11.621 ( 4.528 -14.766 10.015) 18.407 12.150 ( -16.281 -16.642 0.135) 23.282 13.247 ( 6.925 14.522 -15.108) 22.071 13.354 ( 1.069 10.054 -9.984) 14.209 18.449 ( 3.452 1.788 16.807) 17.250 18.618 ( -5.100 -1.467 20.768) 21.435 18.693 ( 0.300 -0.660 -6.442) 6.482 18.715 ( -0.958 -0.740 -3.398) 3.607 20.302 ( 4.076 -4.266 0.003) 5.900 20.557 ( -8.242 -8.265 0.390) 11.678 21.274 ( 1.148 1.919 -4.747) 5.248 21.307 ( -0.580 1.333 -5.095) 5.298 ======================= Grid point 103 (27/75) ======================= q-point: (-0.50 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -1.959 5.093 -1.396) 5.632 2.013 ( 1.959 5.093 -1.396) 5.632 2.228 ( -6.824 6.647 8.320) 12.648 2.228 ( 6.824 6.647 8.320) 12.648 2.946 ( -1.623 -1.635 -1.518) 2.759 2.946 ( 1.623 -1.635 -1.518) 2.759 3.034 ( -3.434 -3.420 1.945) 5.222 3.034 ( 3.434 -3.420 1.945) 5.222 3.348 ( -2.399 7.115 1.733) 7.706 3.348 ( 2.399 7.115 1.733) 7.706 3.536 ( -1.624 1.010 1.828) 2.646 3.536 ( 1.624 1.010 1.828) 2.646 3.645 ( -0.407 -0.802 3.359) 3.478 3.645 ( 0.407 -0.802 3.359) 3.478 4.013 ( -2.294 0.456 4.624) 5.182 4.013 ( 2.294 0.456 4.624) 5.182 4.446 ( -3.901 -2.627 0.736) 4.760 4.446 ( 3.901 -2.627 0.736) 4.760 4.609 ( -5.113 6.232 6.009) 10.054 4.609 ( 5.113 6.232 6.009) 10.054 4.954 ( -9.927 -9.898 5.702) 15.133 4.954 ( 9.927 -9.898 5.702) 15.133 5.372 ( -5.203 -9.340 -0.371) 10.698 5.372 ( 5.203 -9.340 -0.371) 10.698 5.727 ( -5.704 -6.290 9.343) 12.625 5.727 ( 5.704 -6.290 9.343) 12.625 6.047 ( -6.588 -8.384 8.346) 13.540 6.047 ( 6.588 -8.384 8.346) 13.540 6.259 ( -5.987 -14.496 9.467) 18.320 6.259 ( 5.987 -14.496 9.467) 18.320 7.843 ( -8.333 13.009 -9.205) 17.984 7.843 ( 8.333 13.009 -9.205) 17.984 9.140 ( -0.694 12.817 -11.108) 16.975 9.140 ( 0.694 12.817 -11.108) 16.975 10.053 ( -7.389 2.803 -12.038) 14.400 10.053 ( 7.389 2.803 -12.038) 14.400 10.517 ( -7.779 7.144 2.729) 10.908 10.517 ( 7.779 7.144 2.729) 10.908 10.786 ( -4.805 -3.773 -4.460) 7.564 10.786 ( 4.805 -3.773 -4.460) 7.564 11.295 ( -2.063 -0.468 5.846) 6.217 11.295 ( 2.063 -0.468 5.846) 6.217 11.836 ( -15.351 -17.138 2.165) 23.110 11.836 ( 15.351 -17.138 2.165) 23.110 13.339 ( -2.675 13.644 -12.569) 18.743 13.339 ( 2.675 13.644 -12.569) 18.743 18.525 ( -4.402 0.613 19.094) 19.604 18.525 ( 4.402 0.613 19.094) 19.604 18.702 ( -0.575 -0.710 -6.036) 6.105 18.702 ( 0.575 -0.710 -6.036) 6.105 20.410 ( -6.766 -7.030 0.122) 9.758 20.410 ( 6.766 -7.030 0.122) 9.758 21.293 ( -0.868 1.780 -4.856) 5.244 21.293 ( 0.868 1.780 -4.856) 5.244 ======================= Grid point 111 (28/75) ======================= q-point: ( 0.38 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 13.776 13.776 2.975) 19.708 1.998 ( 7.998 7.998 0.839) 11.341 2.294 ( -0.281 -0.281 1.989) 2.028 2.524 ( 3.136 3.136 4.390) 6.241 2.800 ( -1.539 -1.539 5.687) 6.090 2.946 ( -0.632 -0.632 0.326) 0.951 2.984 ( -1.639 -1.639 -0.480) 2.367 3.023 ( -3.530 -3.530 3.862) 6.312 3.405 ( 3.349 3.349 -2.816) 5.510 3.466 ( 3.943 3.943 -1.763) 5.849 3.527 ( 0.792 0.792 -1.253) 1.681 3.558 ( 5.613 5.613 10.743) 13.358 3.595 ( -6.258 -6.258 -0.540) 8.867 3.697 ( 0.990 0.990 7.890) 8.014 3.925 ( -1.027 -1.027 4.829) 5.043 4.083 ( 2.434 2.434 3.235) 4.724 4.248 ( -7.058 -7.058 9.879) 14.044 4.526 ( -11.918 -11.918 0.150) 16.856 4.605 ( 7.251 7.251 -1.958) 10.440 4.640 ( 5.965 5.965 5.461) 10.049 4.712 ( -6.585 -6.585 12.523) 15.606 5.162 ( 1.687 1.687 -2.873) 3.735 5.182 ( -6.928 -6.928 0.987) 9.847 5.512 ( -4.315 -4.315 7.477) 9.652 5.524 ( -5.472 -5.472 -2.699) 8.195 5.639 ( -0.813 -0.813 15.470) 15.513 5.903 ( -2.864 -2.864 6.199) 7.405 5.923 ( -4.236 -4.236 15.073) 16.220 6.115 ( -8.690 -8.690 10.436) 16.123 6.185 ( -10.040 -10.040 9.536) 17.103 7.893 ( 10.616 10.616 -9.076) 17.544 8.098 ( 2.089 2.089 -11.189) 11.573 9.265 ( 7.277 7.277 -15.564) 18.659 9.272 ( 6.352 6.352 -9.708) 13.226 9.951 ( 5.708 5.708 -4.636) 9.309 10.171 ( -1.272 -1.272 -11.454) 11.594 10.493 ( 6.597 6.597 -5.447) 10.803 10.694 ( 2.944 2.944 13.655) 14.275 10.747 ( -4.603 -4.603 -18.066) 19.203 10.835 ( -2.753 -2.753 -1.093) 4.044 11.264 ( -0.243 -0.243 4.019) 4.033 11.310 ( 5.582 5.582 2.484) 8.276 11.405 ( -5.951 -5.951 10.907) 13.777 11.833 ( -15.897 -15.897 0.677) 22.492 13.462 ( 7.599 7.599 -15.074) 18.513 13.502 ( 5.054 5.054 -12.332) 14.254 18.489 ( 2.327 2.327 17.917) 18.216 18.583 ( -2.176 -2.176 21.291) 21.512 18.685 ( -0.130 -0.130 -7.226) 7.229 18.701 ( -0.756 -0.756 -5.678) 5.778 20.259 ( -0.099 -0.099 0.060) 0.153 20.406 ( -6.977 -6.977 0.242) 9.870 21.302 ( 1.013 1.013 -4.511) 4.733 21.320 ( 0.103 0.103 -4.683) 4.686 ======================= Grid point 112 (29/75) ======================= q-point: (-0.50 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -2.003 4.275 -3.911) 6.130 2.112 ( 2.003 4.275 -3.911) 6.130 2.395 ( -11.806 10.642 8.358) 17.958 2.395 ( 11.806 10.642 8.358) 17.958 2.894 ( -7.588 -5.803 4.580) 10.593 2.894 ( 7.588 -5.803 4.580) 10.593 2.961 ( -0.361 -2.562 1.018) 2.781 2.961 ( 0.361 -2.562 1.018) 2.781 3.461 ( -3.420 2.904 -1.021) 4.601 3.461 ( 3.420 2.904 -1.021) 4.601 3.530 ( -0.842 -0.390 -1.575) 1.828 3.530 ( 0.842 -0.390 -1.575) 1.828 3.669 ( -3.690 2.830 8.485) 9.676 3.669 ( 3.690 2.830 8.485) 9.676 3.992 ( -6.809 -0.479 5.942) 9.050 3.992 ( 6.809 -0.479 5.942) 9.050 4.290 ( -9.083 -12.573 6.141) 16.682 4.290 ( 9.083 -12.573 6.141) 16.682 4.633 ( -1.817 -3.053 7.543) 8.338 4.633 ( 1.817 -3.053 7.543) 8.338 4.949 ( -15.898 8.290 -3.061) 18.189 4.949 ( 15.898 8.290 -3.061) 18.189 5.277 ( -8.859 -0.049 1.172) 8.937 5.277 ( 8.859 -0.049 1.172) 8.937 5.601 ( -3.771 -7.281 9.562) 12.596 5.601 ( 3.771 -7.281 9.562) 12.596 5.903 ( -1.938 -5.318 10.138) 11.611 5.903 ( 1.938 -5.318 10.138) 11.611 6.036 ( -3.568 -8.675 11.721) 15.012 6.036 ( 3.568 -8.675 11.721) 15.012 8.058 ( -5.835 8.318 -10.915) 14.913 8.058 ( 5.835 8.318 -10.915) 14.913 9.338 ( -0.085 7.325 -12.542) 14.524 9.338 ( 0.085 7.325 -12.542) 14.524 10.078 ( -6.792 0.183 -6.359) 9.306 10.078 ( 6.792 0.183 -6.359) 9.306 10.616 ( -6.552 0.110 -9.218) 11.310 10.616 ( 6.552 0.110 -9.218) 11.310 10.781 ( -3.936 5.524 3.267) 7.529 10.781 ( 3.936 5.524 3.267) 7.529 11.281 ( -2.552 -1.141 5.568) 6.230 11.281 ( 2.552 -1.141 5.568) 6.230 11.545 ( -13.323 -12.080 2.336) 18.135 11.545 ( 13.323 -12.080 2.336) 18.135 13.543 ( -0.920 7.254 -14.082) 15.867 13.543 ( 0.920 7.254 -14.082) 15.867 18.536 ( -2.492 0.511 19.609) 19.774 18.536 ( 2.492 0.511 19.609) 19.774 18.688 ( -0.464 -0.594 -6.764) 6.806 18.688 ( 0.464 -0.594 -6.764) 6.806 20.297 ( -3.967 -4.167 0.167) 5.756 20.297 ( 3.967 -4.167 0.167) 5.756 21.316 ( -0.490 0.657 -4.483) 4.557 21.316 ( 0.490 0.657 -4.483) 4.557 ======================= Grid point 125 (30/75) ======================= q-point: (-0.50 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 0.000 0.000 -5.078) 5.078 2.156 ( 0.000 0.000 -5.078) 5.078 2.570 ( 0.000 0.000 6.525) 6.525 2.570 ( 0.000 0.000 6.525) 6.525 2.761 ( -0.000 -0.000 8.624) 8.624 2.761 ( 0.000 0.000 8.624) 8.624 2.944 ( 0.000 0.000 0.775) 0.775 2.944 ( 0.000 0.000 0.775) 0.775 3.467 ( 0.000 0.000 -1.598) 1.598 3.467 ( 0.000 0.000 -1.598) 1.598 3.538 ( -0.000 -0.000 -1.436) 1.436 3.538 ( 0.000 0.000 -1.436) 1.436 3.708 ( -0.000 -0.000 9.453) 9.453 3.708 ( 0.000 0.000 9.453) 9.453 4.054 ( -0.000 -0.000 0.491) 0.491 4.054 ( 0.000 0.000 0.491) 0.491 4.077 ( -0.000 -0.000 14.489) 14.489 4.077 ( 0.000 0.000 14.489) 14.489 4.601 ( 0.000 0.000 3.918) 3.918 4.601 ( 0.000 0.000 3.918) 3.918 5.037 ( -0.000 -0.000 1.084) 1.084 5.037 ( -0.000 -0.000 1.084) 1.084 5.376 ( -0.000 -0.000 -6.720) 6.720 5.376 ( 0.000 0.000 -6.720) 6.720 5.443 ( 0.000 0.000 8.742) 8.742 5.443 ( 0.000 0.000 8.742) 8.742 5.864 ( 0.000 0.000 16.005) 16.005 5.864 ( 0.000 0.000 16.005) 16.005 5.939 ( -0.000 -0.000 12.622) 12.622 5.939 ( 0.000 0.000 12.622) 12.622 8.142 ( 0.000 0.000 -11.656) 11.656 8.142 ( 0.000 0.000 -11.656) 11.656 9.411 ( 0.000 0.000 -13.215) 13.215 9.411 ( 0.000 0.000 -13.215) 13.215 10.077 ( 0.000 0.000 -3.671) 3.671 10.077 ( 0.000 0.000 -3.671) 3.671 10.598 ( 0.000 0.000 -13.077) 13.077 10.598 ( 0.000 0.000 -13.077) 13.077 10.873 ( -0.000 -0.000 6.186) 6.186 10.873 ( 0.000 0.000 6.186) 6.186 11.257 ( 0.000 0.000 4.320) 4.320 11.257 ( 0.000 0.000 4.320) 4.320 11.419 ( 0.000 0.000 2.597) 2.597 11.419 ( 0.000 0.000 2.597) 2.597 13.614 ( 0.000 0.000 -14.636) 14.636 13.614 ( 0.000 0.000 -14.636) 14.636 18.542 ( 0.000 0.000 20.026) 20.026 18.542 ( 0.000 0.000 20.026) 20.026 18.682 ( 0.000 0.000 -7.280) 7.280 18.682 ( 0.000 0.000 -7.280) 7.280 20.256 ( 0.000 0.000 0.206) 0.206 20.256 ( 0.000 0.000 0.206) 0.206 21.322 ( 0.000 0.000 -4.349) 4.349 21.322 ( 0.000 0.000 -4.349) 4.349 ======================= Grid point 162 (31/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 0.000 0.000 26.634) 26.634 1.069 ( 0.000 0.000 26.634) 26.634 2.117 ( 0.000 0.000 -0.062) 0.062 2.125 ( 0.000 0.000 47.959) 47.959 2.567 ( 0.000 0.000 -8.678) 8.678 2.692 ( 0.000 0.000 -6.539) 6.539 2.692 ( 0.000 0.000 -6.539) 6.539 3.001 ( -0.000 -0.000 -4.361) 4.361 3.001 ( 0.000 0.000 -4.361) 4.361 3.376 ( 0.000 0.000 2.906) 2.906 3.472 ( 0.000 0.000 2.758) 2.758 3.472 ( 0.000 0.000 2.758) 2.758 3.748 ( 0.000 0.000 3.007) 3.007 4.043 ( 0.000 0.000 -10.246) 10.246 4.169 ( -0.000 -0.000 3.075) 3.075 4.169 ( 0.000 0.000 3.075) 3.075 4.462 ( 0.000 0.000 5.122) 5.122 4.462 ( 0.000 0.000 5.122) 5.122 4.516 ( 0.000 0.000 1.100) 1.100 4.922 ( 0.000 0.000 8.045) 8.045 5.157 ( -0.000 0.000 4.340) 4.340 5.157 ( 0.000 0.000 4.340) 4.340 5.399 ( 0.000 0.000 9.318) 9.318 5.871 ( 0.000 0.000 -1.415) 1.415 5.871 ( 0.000 0.000 -1.415) 1.415 6.332 ( 0.000 0.000 -3.967) 3.967 6.332 ( 0.000 0.000 -3.967) 3.967 6.589 ( 0.000 0.000 -14.705) 14.705 6.613 ( 0.000 0.000 1.411) 1.411 6.665 ( -0.000 -0.000 1.043) 1.043 7.698 ( 0.000 0.000 9.627) 9.627 8.349 ( 0.000 0.000 13.650) 13.650 8.349 ( 0.000 -0.000 13.650) 13.650 8.821 ( 0.000 0.000 -4.971) 4.971 9.176 ( 0.000 0.000 -15.648) 15.648 9.176 ( 0.000 0.000 -15.648) 15.648 9.422 ( 0.000 0.000 -10.183) 10.183 10.313 ( 0.000 0.000 1.789) 1.789 10.313 ( 0.000 0.000 1.789) 1.789 10.663 ( 0.000 0.000 -17.725) 17.725 11.397 ( 0.000 0.000 13.718) 13.718 11.724 ( -0.000 -0.000 1.651) 1.651 12.327 ( -0.000 -0.000 13.319) 13.319 12.457 ( 0.000 0.000 0.450) 0.450 13.101 ( 0.000 -0.000 0.824) 0.824 13.101 ( -0.000 0.000 0.824) 0.824 18.525 ( 0.000 0.000 -9.960) 9.960 18.525 ( 0.000 0.000 -9.960) 9.960 18.635 ( 0.000 0.000 22.806) 22.806 20.257 ( 0.000 0.000 -0.031) 0.031 20.257 ( 0.000 0.000 -0.031) 0.031 20.973 ( 0.000 0.000 -3.658) 3.658 21.079 ( 0.000 0.000 -14.188) 14.188 21.327 ( 0.000 0.000 2.724) 2.724 ======================= Grid point 163 (32/75) ======================= q-point: ( 0.12 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 12.513 0.000 22.927) 26.119 1.239 ( 15.180 0.000 22.636) 27.255 2.145 ( 2.805 0.000 4.387) 5.207 2.242 ( 11.945 0.000 35.992) 37.923 2.508 ( -4.805 0.000 -7.566) 8.962 2.748 ( 5.152 0.000 -4.333) 6.732 2.765 ( 5.790 0.000 -6.842) 8.964 3.010 ( 1.009 0.000 -4.476) 4.588 3.031 ( 3.012 0.000 -5.143) 5.960 3.338 ( -2.222 0.000 3.174) 3.875 3.434 ( -7.378 0.000 6.335) 9.725 3.514 ( 2.807 0.000 2.138) 3.529 3.517 ( -7.081 0.000 8.264) 10.883 4.070 ( -0.370 0.000 -1.732) 1.771 4.132 ( -8.329 0.000 -1.253) 8.422 4.239 ( 8.712 0.000 -2.438) 9.047 4.403 ( -4.859 0.000 3.982) 6.283 4.515 ( 3.702 0.000 0.535) 3.740 4.661 ( 7.184 0.000 1.667) 7.375 4.884 ( -3.573 0.000 8.333) 9.066 5.164 ( -0.413 0.000 4.795) 4.813 5.233 ( 8.127 0.000 7.656) 11.166 5.409 ( 1.879 0.000 5.025) 5.365 5.856 ( -1.961 0.000 6.496) 6.786 5.999 ( 7.324 0.000 4.844) 8.781 6.252 ( -4.707 0.000 -2.502) 5.331 6.329 ( 0.635 0.000 -6.594) 6.625 6.591 ( -1.835 0.000 -10.038) 10.204 6.597 ( -1.773 0.000 1.575) 2.372 6.972 ( 27.969 0.000 -22.148) 35.676 7.561 ( -11.220 0.000 8.155) 13.870 8.142 ( -17.548 0.000 13.445) 22.107 8.261 ( -8.866 0.000 13.781) 16.387 8.758 ( -4.360 0.000 -6.518) 7.842 9.220 ( 4.408 0.000 -15.017) 15.651 9.274 ( 7.995 0.000 -14.646) 16.686 9.554 ( 10.924 0.000 -7.495) 13.248 10.407 ( 8.322 0.000 0.258) 8.326 10.539 ( 20.459 0.000 -2.848) 20.656 10.659 ( 0.417 0.000 -17.365) 17.370 11.357 ( -3.996 0.000 13.920) 14.483 11.696 ( -3.400 0.000 3.390) 4.802 12.340 ( 1.380 0.000 13.446) 13.517 12.364 ( -7.988 0.000 -1.539) 8.135 13.054 ( -4.854 0.000 -0.669) 4.900 13.063 ( -4.057 0.000 0.415) 4.079 18.523 ( -0.131 0.000 -9.252) 9.253 18.529 ( 0.302 0.000 -9.886) 9.890 18.660 ( 2.566 0.000 22.443) 22.589 20.011 ( -21.493 0.000 12.810) 25.021 20.280 ( 2.361 0.000 -0.237) 2.373 21.008 ( 2.434 0.000 -6.093) 6.561 21.076 ( -0.295 0.000 -13.927) 13.931 21.212 ( -9.705 0.000 4.757) 10.808 ======================= Grid point 164 (33/75) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 17.470 0.000 16.319) 23.906 1.561 ( 16.300 0.000 18.029) 24.305 2.223 ( 4.865 0.000 4.011) 6.305 2.402 ( -5.886 0.000 -4.342) 7.315 2.533 ( 15.107 0.000 13.230) 20.081 2.868 ( 3.850 0.000 -7.038) 8.022 2.877 ( 8.254 0.000 5.731) 10.049 3.048 ( 2.946 0.000 -5.354) 6.111 3.118 ( 6.511 0.000 -3.620) 7.450 3.293 ( -3.943 0.000 6.548) 7.644 3.314 ( -0.406 0.000 4.149) 4.169 3.499 ( 1.873 0.000 6.075) 6.357 3.562 ( 2.055 0.000 2.430) 3.182 3.957 ( -8.203 0.000 0.698) 8.233 3.987 ( -7.662 0.000 1.049) 7.733 4.294 ( -3.349 0.000 4.799) 5.852 4.483 ( 10.556 0.000 -0.510) 10.568 4.536 ( -1.089 0.000 -1.298) 1.694 4.709 ( -0.538 0.000 4.676) 4.707 4.794 ( -5.099 0.000 7.226) 8.844 5.122 ( -2.480 0.000 1.872) 3.108 5.430 ( 10.202 0.000 12.790) 16.360 5.497 ( 6.926 0.000 0.425) 6.939 5.791 ( -3.869 0.000 18.230) 18.636 5.983 ( -7.150 0.000 8.878) 11.399 6.214 ( -1.524 0.000 2.601) 3.015 6.396 ( 6.552 0.000 -5.468) 8.534 6.531 ( -5.014 0.000 -7.662) 9.157 6.542 ( -3.687 0.000 -0.122) 3.689 7.195 ( -6.570 0.000 -8.291) 10.579 7.644 ( 6.298 0.000 -13.039) 14.480 7.830 ( 0.716 0.000 3.921) 3.986 8.030 ( -14.151 0.000 12.541) 18.909 8.686 ( -3.324 0.000 -6.823) 7.590 9.337 ( 7.442 0.000 -16.093) 17.731 9.436 ( 8.190 0.000 -15.812) 17.807 9.790 ( 12.997 0.000 -5.473) 14.102 10.495 ( -1.374 0.000 -12.410) 12.485 10.779 ( 12.468 0.000 -5.613) 13.673 10.958 ( 19.241 0.000 -3.506) 19.558 11.257 ( -5.486 0.000 13.954) 14.994 11.571 ( -9.252 0.000 6.841) 11.506 12.236 ( -3.273 0.000 -8.660) 9.258 12.381 ( 2.948 0.000 13.220) 13.545 12.916 ( -9.191 0.000 -4.816) 10.377 12.944 ( -8.080 0.000 0.280) 8.085 18.523 ( 0.091 0.000 -8.949) 8.949 18.534 ( 0.242 0.000 -9.745) 9.748 18.731 ( 4.691 0.000 23.128) 23.599 19.578 ( -20.832 0.000 25.988) 33.306 20.349 ( 4.767 0.000 -0.657) 4.812 21.000 ( -9.077 0.000 -0.157) 9.079 21.054 ( -0.400 0.000 -4.264) 4.282 21.069 ( -0.383 0.000 -13.197) 13.202 ======================= Grid point 165 (34/75) ======================= q-point: ( 0.38 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 14.671 0.000 10.282) 17.915 1.835 ( 11.520 0.000 12.934) 17.320 2.290 ( -5.208 0.000 1.459) 5.408 2.294 ( 1.020 0.000 5.278) 5.376 2.749 ( 8.232 0.000 -4.942) 9.601 2.905 ( 0.319 0.000 -6.581) 6.588 3.021 ( 5.201 0.000 -0.763) 5.256 3.099 ( 1.428 0.000 -7.062) 7.205 3.183 ( -1.326 0.000 8.337) 8.442 3.297 ( -2.504 0.000 5.797) 6.314 3.446 ( 20.952 0.000 4.376) 21.404 3.553 ( 2.277 0.000 5.278) 5.748 3.577 ( -0.958 0.000 3.686) 3.809 3.848 ( -4.330 0.000 -0.667) 4.381 3.848 ( -2.473 0.000 4.141) 4.823 4.206 ( -8.135 0.000 6.825) 10.619 4.494 ( -2.557 0.000 -3.022) 3.958 4.526 ( -4.755 0.000 3.165) 5.712 4.689 ( -0.916 0.000 9.462) 9.506 4.731 ( -2.276 0.000 9.388) 9.660 5.170 ( 8.407 0.000 -0.736) 8.439 5.528 ( -2.786 0.000 20.543) 20.731 5.655 ( 8.866 0.000 0.173) 8.868 5.764 ( 2.534 0.000 20.140) 20.298 5.865 ( -2.571 0.000 -0.299) 2.588 6.116 ( -8.646 0.000 6.418) 10.768 6.382 ( -8.111 0.000 0.715) 8.142 6.425 ( -5.397 0.000 4.881) 7.276 6.614 ( 13.010 0.000 -6.418) 14.507 7.161 ( 0.423 0.000 -12.222) 12.229 7.364 ( -13.587 0.000 13.429) 19.104 7.737 ( -15.581 0.000 9.513) 18.255 8.204 ( 18.498 0.000 -18.105) 25.884 8.611 ( -4.936 0.000 -7.901) 9.316 9.491 ( 7.645 0.000 -18.639) 20.145 9.570 ( 4.916 0.000 -18.418) 19.063 10.046 ( 13.078 0.000 -7.535) 15.094 10.419 ( -5.606 0.000 -16.951) 17.854 10.974 ( 3.399 0.000 9.348) 9.947 11.136 ( -3.419 0.000 7.208) 7.977 11.233 ( 6.285 0.000 5.859) 8.592 11.442 ( -1.046 0.000 4.769) 4.882 12.267 ( 6.398 0.000 -15.885) 17.125 12.458 ( 5.119 0.000 11.263) 12.372 12.706 ( -12.254 0.000 -10.703) 16.270 12.765 ( -9.805 0.000 2.067) 10.021 18.526 ( 0.290 0.000 -9.231) 9.235 18.536 ( -0.063 0.000 -9.636) 9.636 18.843 ( 6.903 0.000 24.950) 25.887 19.236 ( -14.500 0.000 28.547) 32.018 20.464 ( 7.061 0.000 -0.829) 7.110 20.804 ( -10.043 0.000 0.904) 10.083 21.060 ( 0.161 0.000 -9.050) 9.052 21.063 ( -0.229 0.000 -12.108) 12.111 ======================= Grid point 166 (35/75) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( -1.457 0.000 6.785) 6.940 1.980 ( 1.457 0.000 6.785) 6.940 2.254 ( -2.743 0.000 7.573) 8.055 2.254 ( 2.743 0.000 7.573) 8.055 2.876 ( -4.002 0.000 -6.632) 7.746 2.876 ( 4.002 0.000 -6.632) 7.746 3.090 ( -2.173 0.000 -6.471) 6.826 3.090 ( 2.173 0.000 -6.471) 6.826 3.207 ( -4.655 0.000 6.214) 7.764 3.207 ( 4.655 0.000 6.214) 7.764 3.564 ( -0.222 0.000 2.784) 2.793 3.564 ( 0.222 0.000 2.784) 2.793 3.805 ( -4.325 0.000 1.740) 4.661 3.805 ( 4.325 0.000 1.740) 4.661 3.922 ( -17.519 0.000 9.953) 20.148 3.922 ( 17.519 0.000 9.953) 20.148 4.467 ( -0.413 0.000 -1.435) 1.494 4.467 ( 0.413 0.000 -1.435) 1.494 4.689 ( -1.217 0.000 11.155) 11.221 4.689 ( 1.217 0.000 11.155) 11.221 5.370 ( -10.626 0.000 12.268) 16.230 5.370 ( 10.626 0.000 12.268) 16.230 5.811 ( -5.698 0.000 0.561) 5.725 5.811 ( 5.698 0.000 0.561) 5.725 5.905 ( -11.208 0.000 11.458) 16.028 5.905 ( 11.208 0.000 11.458) 16.028 6.329 ( -2.840 0.000 2.877) 4.043 6.329 ( 2.840 0.000 2.877) 4.043 6.918 ( -17.451 0.000 -2.279) 17.599 6.918 ( 17.451 0.000 -2.279) 17.599 7.448 ( -13.360 0.000 5.989) 14.641 7.448 ( 13.360 0.000 5.989) 14.641 8.473 ( -9.853 0.000 -11.817) 15.386 8.473 ( 9.853 0.000 -11.817) 15.386 9.597 ( -2.457 0.000 -19.846) 19.997 9.597 ( 2.457 0.000 -19.846) 19.997 10.274 ( -9.755 0.000 -13.504) 16.659 10.274 ( 9.755 0.000 -13.504) 16.659 11.014 ( -4.576 0.000 13.367) 14.129 11.014 ( 4.576 0.000 13.367) 14.129 11.395 ( -6.403 0.000 3.629) 7.360 11.395 ( 6.403 0.000 3.629) 7.360 12.459 ( -12.312 0.000 -15.653) 19.915 12.459 ( 12.312 0.000 -15.653) 19.915 12.587 ( -8.068 0.000 6.234) 10.196 12.587 ( 8.068 0.000 6.234) 10.196 18.532 ( -0.292 0.000 -9.502) 9.506 18.532 ( 0.292 0.000 -9.502) 9.506 19.003 ( -9.876 0.000 27.098) 28.842 19.003 ( 9.876 0.000 27.098) 28.842 20.619 ( -8.914 0.000 -0.331) 8.921 20.619 ( 8.914 0.000 -0.331) 8.921 21.061 ( -0.030 0.000 -10.745) 10.745 21.061 ( 0.030 0.000 -10.745) 10.745 ======================= Grid point 172 (36/75) ======================= q-point: ( 0.12 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 7.844 7.844 22.299) 24.905 1.418 ( 12.547 12.547 19.929) 26.683 2.189 ( 3.636 3.636 0.921) 5.224 2.348 ( 10.984 10.984 31.156) 34.814 2.476 ( -3.143 -3.143 -6.606) 7.962 2.810 ( 6.123 6.123 -2.486) 9.009 2.821 ( 5.049 5.049 -5.732) 9.156 3.017 ( 0.321 0.321 -5.526) 5.544 3.046 ( 2.210 2.210 -4.314) 5.327 3.307 ( -3.043 -3.043 4.854) 6.487 3.432 ( -1.118 -1.118 -0.931) 1.834 3.440 ( -1.766 -1.766 11.328) 11.600 3.567 ( 1.981 1.981 5.215) 5.920 4.039 ( -6.991 -6.991 -0.395) 9.895 4.056 ( -1.898 -1.898 1.442) 3.047 4.275 ( 2.247 2.247 -1.059) 3.350 4.407 ( 1.232 1.232 1.790) 2.498 4.522 ( 0.325 0.325 1.605) 1.670 4.723 ( 3.852 3.852 -0.528) 5.473 4.854 ( -3.027 -3.027 8.390) 9.419 5.174 ( 0.152 0.152 3.625) 3.632 5.209 ( -0.133 -0.133 8.011) 8.014 5.484 ( 6.093 6.093 7.036) 11.125 5.834 ( -1.477 -1.477 -1.745) 2.722 5.981 ( -1.018 -1.018 11.697) 11.785 6.135 ( -7.571 -7.571 4.619) 11.661 6.307 ( -2.015 -2.015 1.392) 3.171 6.577 ( -2.078 -2.078 2.130) 3.629 6.704 ( 1.439 1.439 -12.965) 13.124 7.228 ( 24.446 24.446 -31.076) 46.486 7.457 ( -8.640 -8.640 5.313) 13.324 7.918 ( -15.123 -15.123 15.310) 26.303 8.215 ( -7.473 -7.473 11.094) 15.322 8.764 ( 0.394 0.394 -7.578) 7.599 9.264 ( 4.492 4.492 -15.269) 16.538 9.372 ( 8.198 8.198 -14.147) 18.290 9.655 ( 9.106 9.106 -6.464) 14.409 10.529 ( 2.109 2.109 -11.920) 12.288 10.582 ( 11.411 11.411 2.272) 16.297 10.720 ( 7.791 7.791 -12.820) 16.904 11.318 ( -3.898 -3.898 14.164) 15.199 11.658 ( -4.242 -4.242 4.938) 7.771 12.187 ( -9.044 -9.044 7.128) 14.642 12.473 ( 5.477 5.477 2.029) 8.007 12.926 ( -8.816 -8.816 0.492) 12.477 13.107 ( 0.222 0.222 -2.320) 2.341 18.524 ( -0.069 -0.069 -9.927) 9.928 18.528 ( 0.099 0.099 -8.827) 8.828 18.684 ( 2.407 2.407 22.457) 22.713 19.861 ( -15.156 -15.156 20.278) 29.506 20.255 ( -0.088 -0.088 -0.440) 0.458 21.022 ( -2.380 -2.380 -8.898) 9.513 21.049 ( -0.278 -0.278 -6.255) 6.267 21.170 ( -2.903 -2.903 -1.070) 4.243 ======================= Grid point 173 (37/75) ======================= q-point: ( 0.25 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 16.968 2.214 17.024) 24.137 1.667 ( 12.507 7.538 16.687) 22.175 2.271 ( 4.236 4.298 2.402) 6.495 2.400 ( -4.232 -0.365 -3.257) 5.352 2.595 ( 11.704 5.498 7.398) 14.898 2.911 ( 3.159 4.097 -3.156) 6.060 2.959 ( 7.339 6.997 3.042) 10.587 3.041 ( 2.659 0.267 -3.306) 4.251 3.132 ( 7.421 1.541 -1.449) 7.717 3.254 ( -0.853 -0.883 4.509) 4.673 3.388 ( -0.965 3.930 0.363) 4.063 3.485 ( 3.313 0.046 4.001) 5.195 3.586 ( 0.635 1.337 7.310) 7.458 3.920 ( -4.129 -0.531 2.509) 4.860 3.987 ( -6.106 -2.233 3.337) 7.308 4.237 ( -3.440 -4.947 4.367) 7.441 4.489 ( 1.053 0.302 -1.041) 1.511 4.557 ( 5.560 1.377 3.114) 6.520 4.738 ( -2.583 2.567 1.814) 4.069 4.780 ( -3.243 -1.228 6.347) 7.232 5.121 ( -3.337 -0.350 3.213) 4.646 5.310 ( 8.665 -8.353 5.117) 13.079 5.600 ( 4.316 7.073 8.505) 11.874 5.764 ( -5.228 -0.954 12.649) 13.720 5.943 ( -6.184 -4.457 11.404) 13.717 6.081 ( 5.396 -13.773 0.378) 14.798 6.252 ( -3.620 -3.717 4.864) 7.112 6.503 ( -5.923 -2.147 3.288) 7.106 6.632 ( -7.287 -3.040 -5.831) 9.815 7.266 ( -4.466 5.871 -5.481) 9.190 7.462 ( -12.535 -17.354 6.716) 22.436 7.915 ( 11.466 10.835 -11.650) 19.611 8.041 ( -1.039 1.792 -0.364) 2.104 8.765 ( -0.446 5.840 -8.458) 10.288 9.384 ( 7.502 4.366 -16.200) 18.379 9.529 ( 7.216 8.599 -15.574) 19.198 9.863 ( 11.668 6.913 -6.194) 14.909 10.493 ( -3.459 -0.747 -15.962) 16.350 10.840 ( 12.242 6.680 -1.453) 14.021 10.976 ( 15.165 1.840 -3.715) 15.721 11.221 ( -5.159 -3.538 14.227) 15.542 11.522 ( -9.060 -4.987 7.188) 12.594 12.045 ( -4.599 -11.414 3.367) 12.759 12.578 ( 5.563 12.137 -1.023) 13.390 12.720 ( -12.262 -12.331 -0.765) 17.407 13.070 ( -3.810 5.275 -5.143) 8.294 18.522 ( -0.015 -0.066 -9.433) 9.433 18.531 ( 0.174 -0.236 -9.252) 9.257 18.751 ( 4.440 2.021 23.471) 23.972 19.521 ( -17.511 -5.812 28.016) 33.545 20.296 ( 3.950 -3.931 -0.706) 5.618 20.892 ( -8.627 -7.928 -1.453) 11.806 21.075 ( 1.233 2.199 -7.862) 8.256 21.130 ( -1.370 2.763 -8.984) 9.499 ======================= Grid point 174 (38/75) ======================= q-point: ( 0.38 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 15.624 1.098 10.965) 19.119 1.884 ( 9.565 3.636 11.177) 15.154 2.288 ( -2.808 0.945 2.048) 3.602 2.354 ( -0.883 4.826 4.909) 6.940 2.760 ( 6.248 1.452 -5.635) 8.538 2.936 ( -0.623 1.841 -5.800) 6.117 3.043 ( 1.811 1.793 0.169) 2.554 3.084 ( 1.378 -0.890 -3.367) 3.746 3.198 ( 1.100 1.860 3.283) 3.930 3.330 ( -0.290 2.631 3.491) 4.381 3.482 ( 10.437 -0.466 3.092) 10.895 3.551 ( 7.107 4.339 0.422) 8.338 3.610 ( 0.936 3.303 9.204) 9.823 3.847 ( -5.852 -1.252 3.176) 6.775 3.901 ( 2.285 6.389 6.507) 9.401 4.185 ( -3.380 -2.670 5.973) 7.364 4.463 ( -2.110 -2.676 -1.976) 3.939 4.553 ( -6.850 2.066 4.040) 8.216 4.679 ( -1.167 -0.675 7.886) 8.000 4.748 ( -2.701 2.021 7.990) 8.673 5.147 ( 7.297 -3.662 0.179) 8.166 5.498 ( 9.752 -8.878 7.016) 14.937 5.540 ( -8.878 -4.211 15.133) 18.043 5.719 ( -0.667 -2.388 18.571) 18.735 5.865 ( -0.612 -1.034 2.567) 2.834 6.131 ( -8.311 -0.263 7.188) 10.992 6.186 ( 1.049 -14.368 1.201) 14.456 6.392 ( -4.431 -3.575 6.075) 8.326 6.553 ( 4.329 -7.616 -1.633) 8.911 7.139 ( -17.944 -16.534 11.443) 26.950 7.299 ( 6.632 9.060 -7.434) 13.467 7.736 ( -13.319 1.587 5.155) 14.370 8.383 ( 17.259 14.858 -20.018) 30.321 8.735 ( -3.035 9.898 -9.698) 14.186 9.537 ( 7.628 4.247 -18.455) 20.416 9.637 ( 3.516 6.727 -18.435) 19.936 10.091 ( 11.475 4.410 -8.676) 15.046 10.411 ( -4.958 -0.710 -17.387) 18.094 10.979 ( 0.046 0.326 10.657) 10.663 11.106 ( -4.660 -3.079 8.280) 9.988 11.226 ( 8.321 -0.248 4.627) 9.524 11.422 ( 0.692 -2.062 4.196) 4.727 12.028 ( 3.424 -14.968 -1.217) 15.402 12.454 ( -14.349 -15.091 -1.882) 20.909 12.700 ( 6.549 14.978 -4.949) 17.080 12.968 ( -6.396 10.356 -7.257) 14.171 18.524 ( 0.206 -0.234 -9.437) 9.442 18.532 ( -0.078 -0.350 -9.523) 9.530 18.857 ( 6.543 1.433 25.338) 26.208 19.223 ( -13.106 -1.414 29.094) 31.941 20.399 ( 6.523 -5.624 -0.872) 8.657 20.716 ( -9.217 -7.535 -0.429) 11.912 21.091 ( 0.495 2.650 -9.212) 9.599 21.110 ( -0.773 3.396 -10.507) 11.069 ======================= Grid point 175 (39/75) ======================= q-point: (-0.50 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( -1.180 1.560 6.073) 6.381 1.995 ( 1.180 1.560 6.073) 6.381 2.287 ( -4.287 3.496 7.789) 9.553 2.287 ( 4.287 3.496 7.789) 9.553 2.871 ( -5.238 -0.033 -6.279) 8.177 2.871 ( 5.238 -0.033 -6.279) 8.177 3.082 ( -1.804 -0.632 -3.056) 3.604 3.082 ( 1.804 -0.632 -3.056) 3.604 3.260 ( -4.995 4.495 2.728) 7.252 3.260 ( 4.995 4.495 2.728) 7.252 3.564 ( -3.312 -0.336 1.255) 3.557 3.564 ( 3.312 -0.336 1.255) 3.557 3.767 ( -5.757 -1.221 6.367) 8.670 3.767 ( 5.757 -1.221 6.367) 8.670 4.039 ( -11.000 8.690 8.359) 16.321 4.039 ( 11.000 8.690 8.359) 16.321 4.448 ( -1.825 -1.262 -1.940) 2.948 4.448 ( 1.825 -1.262 -1.940) 2.948 4.688 ( -2.166 0.018 10.400) 10.623 4.688 ( 2.166 0.018 10.400) 10.623 5.337 ( -10.814 -4.897 11.239) 16.347 5.337 ( 10.814 -4.897 11.239) 16.347 5.669 ( -6.402 -10.038 8.249) 14.484 5.669 ( 6.402 -10.038 8.249) 14.484 5.925 ( -8.446 -0.966 7.500) 11.337 5.925 ( 8.446 -0.966 7.500) 11.337 6.272 ( -6.668 -4.501 3.384) 8.728 6.272 ( 6.668 -4.501 3.384) 8.728 6.795 ( -16.813 -12.165 5.610) 21.497 6.795 ( 16.813 -12.165 5.610) 21.497 7.487 ( -11.878 5.453 -0.470) 13.079 7.487 ( 11.878 5.453 -0.470) 13.079 8.629 ( -8.553 12.944 -13.414) 20.509 8.629 ( 8.553 12.944 -13.414) 20.509 9.646 ( -2.857 4.783 -19.909) 20.674 9.646 ( 2.857 4.783 -19.909) 20.674 10.287 ( -8.294 1.419 -14.178) 16.487 10.287 ( 8.294 1.419 -14.178) 16.487 10.988 ( -3.706 -2.410 13.674) 14.371 10.988 ( 3.706 -2.410 13.674) 14.371 11.392 ( -5.923 -0.319 3.551) 6.914 11.392 ( 5.923 -0.319 3.551) 6.914 12.187 ( -12.182 -16.797 -3.151) 20.988 12.187 ( 12.182 -16.797 -3.151) 20.988 12.834 ( -7.162 14.179 -7.228) 17.453 12.834 ( 7.162 14.179 -7.228) 17.453 18.529 ( -0.254 -0.342 -9.550) 9.560 18.529 ( 0.254 -0.342 -9.550) 9.560 19.008 ( -9.245 0.483 27.449) 28.968 19.008 ( 9.245 0.483 27.449) 28.968 20.544 ( -8.343 -6.689 -0.726) 10.718 20.544 ( 8.343 -6.689 -0.726) 10.718 21.099 ( -0.433 3.106 -10.169) 10.642 21.099 ( 0.433 3.106 -10.169) 10.642 ======================= Grid point 182 (40/75) ======================= q-point: ( 0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 11.730 11.730 14.839) 22.257 1.822 ( 8.093 8.093 13.674) 17.832 2.334 ( 0.107 0.107 -1.131) 1.141 2.419 ( 4.042 4.042 2.607) 6.282 2.705 ( 5.280 5.280 -1.859) 7.695 2.977 ( -0.566 -0.566 -3.862) 3.944 3.016 ( 4.090 4.090 -2.856) 6.451 3.123 ( 0.234 0.234 10.552) 10.557 3.168 ( 4.174 4.174 -4.441) 7.387 3.294 ( 4.574 4.574 2.359) 6.886 3.416 ( 0.175 0.175 -5.594) 5.600 3.554 ( 7.360 7.360 0.144) 10.409 3.643 ( 5.259 5.259 15.677) 17.352 3.898 ( -6.302 -6.302 4.085) 9.803 3.961 ( 4.163 4.163 8.833) 10.615 4.137 ( -4.438 -4.438 4.652) 7.813 4.459 ( -2.843 -2.843 0.987) 4.140 4.599 ( 1.414 1.414 7.511) 7.773 4.725 ( -2.530 -2.530 1.124) 3.750 4.785 ( 0.252 0.252 2.659) 2.683 5.136 ( -1.962 -1.962 6.751) 7.299 5.159 ( -1.492 -1.492 3.391) 3.994 5.742 ( 4.634 4.634 10.736) 12.578 5.763 ( -6.419 -6.419 3.969) 9.908 5.809 ( -5.907 -5.907 15.892) 17.954 5.845 ( -3.977 -3.977 10.517) 11.927 6.184 ( -3.786 -3.786 7.412) 9.144 6.446 ( -4.452 -4.452 3.501) 7.204 6.454 ( -10.999 -10.999 1.505) 15.628 7.092 ( -17.240 -17.240 16.890) 29.660 7.387 ( 4.958 4.958 -9.372) 11.704 7.933 ( -5.303 -5.303 1.579) 7.663 8.325 ( 20.738 20.738 -25.823) 39.076 8.862 ( 3.951 3.951 -10.928) 12.273 9.494 ( 6.824 6.824 -16.355) 18.990 9.703 ( 7.802 7.802 -16.358) 19.732 10.026 ( 9.183 9.183 -8.195) 15.356 10.456 ( -2.857 -2.857 -18.844) 19.273 11.017 ( 7.778 7.778 5.922) 12.493 11.022 ( 3.039 3.039 -2.762) 5.108 11.142 ( -2.455 -2.455 12.996) 13.452 11.394 ( -6.728 -6.728 6.168) 11.340 11.858 ( -7.581 -7.581 5.642) 12.115 12.452 ( -14.931 -14.931 -0.031) 21.115 12.797 ( 9.978 9.978 -8.344) 16.394 13.136 ( 1.617 1.617 -8.776) 9.069 18.520 ( -0.152 -0.152 -9.863) 9.865 18.528 ( -0.144 -0.144 -9.032) 9.034 18.807 ( 3.759 3.759 24.652) 25.218 19.366 ( -9.509 -9.509 30.425) 33.264 20.251 ( -0.096 -0.096 -1.093) 1.101 20.726 ( -8.943 -8.943 -1.089) 12.695 21.116 ( 1.717 1.717 -8.567) 8.904 21.162 ( 0.651 0.651 -9.611) 9.655 ======================= Grid point 183 (41/75) ======================= q-point: ( 0.38 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 13.397 6.070 9.039) 17.264 1.965 ( 6.228 4.339 8.346) 11.281 2.317 ( -0.117 2.087 3.011) 3.666 2.482 ( -0.064 8.211 5.733) 10.015 2.800 ( 4.618 2.234 -5.119) 7.247 2.953 ( -1.727 -0.048 -4.694) 5.002 3.055 ( -3.006 -0.445 5.708) 6.467 3.086 ( 1.485 0.544 -1.338) 2.071 3.260 ( 4.581 4.174 -2.281) 6.604 3.368 ( 2.291 0.739 -2.373) 3.380 3.434 ( 2.213 -1.730 -5.254) 5.958 3.686 ( -6.001 2.783 6.244) 9.097 3.714 ( 6.561 8.180 9.122) 13.898 3.802 ( 0.132 -0.702 8.985) 9.014 4.085 ( 7.092 9.871 10.947) 16.358 4.107 ( 2.351 -3.294 6.227) 7.426 4.413 ( -0.794 -1.181 -2.543) 2.914 4.560 ( -4.392 -1.858 9.265) 10.420 4.668 ( -1.941 -0.751 5.960) 6.312 4.816 ( 0.258 2.116 4.259) 4.763 5.023 ( -1.972 -4.779 5.284) 7.392 5.265 ( 3.265 -11.498 6.432) 13.573 5.498 ( -10.660 -4.660 15.619) 19.475 5.660 ( -7.717 -3.932 16.197) 18.368 5.822 ( 0.577 -5.291 7.055) 8.837 5.898 ( 1.175 -10.375 3.692) 11.075 6.124 ( -0.818 -1.444 9.984) 10.121 6.308 ( -3.293 -4.405 9.157) 10.682 6.385 ( 0.390 -7.614 5.029) 9.134 6.792 ( -14.074 -16.496 19.048) 28.862 7.493 ( 6.328 9.381 -11.996) 16.491 7.797 ( -8.141 3.449 -5.271) 10.293 8.681 ( 14.659 14.755 -20.423) 29.149 8.913 ( 0.894 7.681 -12.822) 14.973 9.637 ( 7.505 5.839 -17.262) 19.708 9.796 ( 1.495 8.272 -17.912) 19.786 10.197 ( 8.004 5.633 -11.926) 15.428 10.395 ( -3.246 -0.853 -18.569) 18.870 10.975 ( -4.277 -0.697 12.507) 13.236 11.028 ( -5.047 -4.332 11.292) 13.105 11.252 ( 7.919 3.415 2.713) 9.041 11.369 ( 4.420 -2.978 2.730) 5.988 11.760 ( -1.555 -12.466 3.702) 13.097 12.151 ( -15.819 -15.908 -0.175) 22.435 12.963 ( 7.199 11.724 -11.962) 18.231 13.136 ( -1.616 6.771 -11.666) 13.585 18.518 ( 0.037 -0.327 -9.751) 9.757 18.525 ( -0.189 -0.410 -9.444) 9.454 18.896 ( 5.450 2.594 26.393) 27.074 19.180 ( -9.168 -2.985 30.053) 31.562 20.293 ( 4.163 -4.385 -1.109) 6.147 20.555 ( -8.541 -8.547 -0.924) 12.119 21.140 ( 0.917 2.156 -9.151) 9.446 21.164 ( -0.307 1.891 -9.803) 9.988 ======================= Grid point 184 (42/75) ======================= q-point: (-0.50 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( -0.624 2.292 3.734) 4.425 2.035 ( 0.624 2.292 3.734) 4.425 2.392 ( -7.358 7.359 8.605) 13.503 2.392 ( 7.358 7.359 8.605) 13.503 2.884 ( -4.313 1.258 -4.776) 6.558 2.884 ( 4.313 1.258 -4.776) 6.558 3.070 ( -2.627 -0.630 0.954) 2.865 3.070 ( 2.627 -0.630 0.954) 2.865 3.347 ( -3.764 3.963 -2.640) 6.069 3.347 ( 3.764 3.963 -2.640) 6.069 3.529 ( -7.213 -3.449 -0.999) 8.058 3.529 ( 7.213 -3.449 -0.999) 8.058 3.796 ( -2.187 4.259 11.010) 12.006 3.796 ( 2.187 4.259 11.010) 12.006 4.153 ( -2.068 1.086 9.445) 9.730 4.153 ( 2.068 1.086 9.445) 9.730 4.466 ( -4.937 3.162 0.404) 5.877 4.466 ( 4.937 3.162 0.404) 5.877 4.718 ( -6.895 4.851 6.905) 10.898 4.718 ( 6.895 4.851 6.905) 10.898 5.129 ( -10.451 -15.151 11.146) 21.518 5.129 ( 10.452 -15.151 11.146) 21.518 5.518 ( -6.887 -5.922 13.975) 16.667 5.518 ( 6.887 -5.922 13.975) 16.667 5.847 ( -3.441 -6.762 4.366) 8.753 5.847 ( 3.441 -6.762 4.366) 8.753 6.200 ( -6.593 -2.448 8.836) 11.293 6.200 ( 6.593 -2.448 8.836) 11.293 6.537 ( -12.020 -12.098 15.120) 22.792 6.537 ( 12.020 -12.098 15.120) 22.792 7.635 ( -8.159 8.399 -10.191) 15.523 7.635 ( 8.159 8.399 -10.191) 15.523 8.875 ( -5.455 11.211 -15.485) 19.880 8.875 ( 5.455 11.211 -15.485) 19.880 9.762 ( -4.694 6.502 -18.485) 20.149 9.762 ( 4.694 6.502 -18.485) 20.149 10.322 ( -4.798 1.682 -16.303) 17.077 10.322 ( 4.798 1.682 -16.303) 17.077 10.942 ( -1.783 -1.429 14.182) 14.365 10.942 ( 1.783 -1.429 14.182) 14.365 11.383 ( -4.527 -0.676 3.258) 5.618 11.383 ( 4.527 -0.676 3.258) 5.618 11.867 ( -12.132 -15.854 0.351) 19.967 11.867 ( 12.132 -15.854 0.351) 19.967 13.076 ( -4.467 10.479 -12.909) 17.216 13.076 ( 4.467 10.479 -12.909) 17.216 18.521 ( -0.194 -0.454 -9.658) 9.671 18.521 ( 0.194 -0.454 -9.658) 9.671 19.020 ( -7.316 0.618 28.318) 29.254 19.020 ( 7.316 0.618 28.318) 29.254 20.403 ( -6.953 -7.111 -0.976) 9.993 20.403 ( 6.953 -7.111 -0.976) 9.993 21.154 ( -0.584 2.289 -9.591) 9.878 21.154 ( 0.584 2.289 -9.591) 9.878 ======================= Grid point 192 (43/75) ======================= q-point: ( 0.38 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 5.835 5.835 3.171) 8.840 2.040 ( 3.123 3.123 4.059) 5.999 2.392 ( 6.727 6.727 7.931) 12.386 2.632 ( 4.641 4.641 6.481) 9.224 2.842 ( 2.660 2.660 -2.861) 4.727 2.941 ( -0.983 -0.983 -3.674) 3.928 3.017 ( -2.665 -2.665 7.895) 8.748 3.093 ( -0.644 -0.644 2.365) 2.534 3.337 ( 3.651 3.651 -4.337) 6.743 3.384 ( 1.765 1.765 -7.138) 7.561 3.428 ( 0.179 0.179 -9.091) 9.094 3.594 ( -8.231 -8.231 1.089) 11.691 3.842 ( 4.980 4.980 13.754) 15.452 3.895 ( 4.819 4.819 15.178) 16.638 4.036 ( -0.406 -0.406 5.641) 5.671 4.200 ( -1.625 -1.625 9.163) 9.446 4.503 ( -2.803 -2.803 12.795) 13.395 4.535 ( 12.743 12.743 -3.050) 18.278 4.604 ( -4.796 -4.796 12.530) 14.248 4.791 ( 1.637 1.637 7.604) 7.949 5.002 ( -7.179 -7.179 15.210) 18.287 5.151 ( 1.679 1.679 -0.818) 2.512 5.309 ( -9.803 -9.803 10.355) 17.304 5.584 ( -7.477 -7.477 10.254) 14.729 5.653 ( -3.985 -3.985 11.447) 12.759 5.800 ( -5.267 -5.267 1.842) 7.673 6.119 ( 1.663 1.663 15.103) 15.285 6.270 ( 0.632 0.632 17.090) 17.114 6.273 ( -3.757 -3.757 9.383) 10.783 6.531 ( -10.614 -10.614 22.030) 26.658 7.654 ( 7.267 7.267 -15.938) 18.964 7.828 ( -0.673 -0.673 -14.420) 14.451 8.925 ( 9.828 9.828 -18.337) 23.009 9.026 ( 3.790 3.790 -15.334) 16.243 9.758 ( 6.484 6.484 -15.359) 17.888 9.907 ( 2.195 2.195 -16.196) 16.491 10.278 ( 2.727 2.727 -14.863) 15.355 10.376 ( -1.478 -1.478 -19.009) 19.123 10.958 ( -0.910 -0.910 10.558) 10.637 10.977 ( -0.350 -0.350 15.142) 15.150 11.310 ( 0.094 0.094 0.488) 0.505 11.371 ( 5.670 5.670 3.581) 8.782 11.552 ( -8.307 -8.307 4.345) 12.526 11.849 ( -14.804 -14.804 0.980) 20.959 13.145 ( 6.945 6.945 -15.658) 18.483 13.227 ( 2.552 2.552 -14.999) 15.427 18.513 ( -0.148 -0.148 -9.812) 9.815 18.518 ( -0.316 -0.316 -9.610) 9.620 18.956 ( 3.491 3.491 27.808) 28.243 19.110 ( -4.049 -4.049 30.167) 30.706 20.249 ( -0.022 -0.022 -1.258) 1.259 20.400 ( -7.076 -7.076 -0.970) 10.054 21.171 ( 1.088 1.088 -9.165) 9.293 21.185 ( 0.442 0.442 -9.479) 9.500 ======================= Grid point 193 (44/75) ======================= q-point: (-0.50 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( -0.118 1.618 0.684) 1.761 2.075 ( 0.118 1.618 0.684) 1.761 2.570 ( -9.341 10.516 9.435) 16.937 2.570 ( 9.341 10.516 9.435) 16.937 2.908 ( -2.711 0.953 -3.100) 4.227 2.908 ( 2.711 0.953 -3.100) 4.227 3.035 ( -4.390 -3.921 6.083) 8.465 3.035 ( 4.390 -3.921 6.083) 8.465 3.404 ( -1.445 1.820 -7.063) 7.436 3.404 ( 1.445 1.820 -7.063) 7.436 3.452 ( -4.764 -3.450 -4.212) 7.235 3.452 ( 4.764 -3.450 -4.212) 7.235 3.906 ( -1.969 6.178 13.997) 15.426 3.906 ( 1.969 6.178 13.997) 15.426 4.115 ( -5.900 -3.483 7.053) 9.833 4.115 ( 5.900 -3.483 7.053) 9.833 4.491 ( -2.446 -0.616 14.070) 14.295 4.491 ( 2.446 -0.616 14.070) 14.295 4.823 ( -9.445 -8.204 11.438) 16.951 4.823 ( 9.445 -8.204 11.438) 16.951 4.944 ( -13.303 10.637 2.299) 17.187 4.944 ( 13.303 10.637 2.299) 17.187 5.394 ( -9.862 -7.154 9.671) 15.555 5.394 ( 9.862 -7.154 9.671) 15.555 5.685 ( -5.174 -9.026 4.211) 11.224 5.685 ( 5.174 -9.026 4.211) 11.224 6.182 ( -4.344 0.495 14.436) 15.084 6.182 ( 4.344 0.495 14.436) 15.084 6.363 ( -7.010 -5.924 21.465) 23.345 6.363 ( 7.010 -5.924 21.465) 23.345 7.773 ( -4.780 5.210 -17.907) 19.253 7.773 ( 4.780 5.210 -17.907) 19.253 9.044 ( -2.320 6.123 -16.898) 18.123 9.044 ( 2.320 6.123 -16.898) 18.123 9.874 ( -4.817 4.644 -14.625) 16.083 9.874 ( 4.817 4.644 -14.625) 16.083 10.329 ( -2.915 -1.078 -16.926) 17.209 10.329 ( 2.915 -1.078 -16.926) 17.209 10.966 ( -1.125 4.084 12.211) 12.925 10.966 ( 1.125 4.084 12.211) 12.925 11.360 ( -5.208 -2.073 2.413) 6.103 11.360 ( 5.208 -2.073 2.413) 6.103 11.593 ( -10.987 -11.314 2.331) 15.942 11.593 ( 10.987 -11.314 2.331) 15.942 13.232 ( -2.065 5.464 -16.523) 17.525 13.232 ( 2.065 5.464 -16.523) 17.525 18.513 ( -0.122 -0.299 -9.756) 9.761 18.513 ( 0.122 -0.299 -9.756) 9.761 19.030 ( -4.103 0.388 29.222) 29.511 19.030 ( 4.103 0.388 29.222) 29.511 20.290 ( -4.112 -4.181 -1.109) 5.968 20.290 ( 4.112 -4.181 -1.109) 5.968 21.185 ( -0.357 0.935 -9.267) 9.321 21.185 ( 0.357 0.935 -9.267) 9.321 ======================= Grid point 206 (45/75) ======================= q-point: (-0.50 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 0.000 0.000 -0.686) 0.686 2.091 ( 0.000 0.000 -0.686) 0.686 2.721 ( 0.000 0.000 8.677) 8.677 2.721 ( 0.000 0.000 8.677) 8.677 2.922 ( -0.000 -0.000 -2.871) 2.871 2.922 ( 0.000 0.000 -2.871) 2.871 2.946 ( 0.000 0.000 10.046) 10.046 2.946 ( 0.000 0.000 10.046) 10.046 3.415 ( 0.000 0.000 -3.864) 3.864 3.415 ( 0.000 0.000 -3.864) 3.864 3.425 ( -0.000 -0.000 -10.321) 10.321 3.425 ( 0.000 0.000 -10.321) 10.321 3.991 ( -0.000 -0.000 19.116) 19.116 3.991 ( 0.000 0.000 19.116) 19.116 4.059 ( -0.000 -0.000 -0.099) 0.099 4.059 ( 0.000 0.000 -0.099) 0.099 4.480 ( -0.000 -0.000 26.849) 26.849 4.480 ( 0.000 0.000 26.849) 26.849 4.712 ( -0.000 -0.000 6.987) 6.987 4.712 ( 0.000 0.000 6.987) 6.987 5.169 ( -0.000 -0.000 9.270) 9.270 5.169 ( -0.000 -0.000 9.270) 9.270 5.250 ( 0.000 0.000 -6.336) 6.336 5.250 ( 0.000 0.000 -6.336) 6.336 5.573 ( -0.000 -0.000 9.192) 9.192 5.573 ( 0.000 0.000 9.192) 9.192 6.196 ( 0.000 0.000 13.334) 13.334 6.196 ( 0.000 0.000 13.334) 13.334 6.302 ( -0.000 -0.000 26.687) 26.687 6.302 ( -0.000 -0.000 26.687) 26.687 7.825 ( 0.000 0.000 -21.061) 21.061 7.825 ( 0.000 0.000 -21.061) 21.061 9.105 ( 0.000 0.000 -17.538) 17.538 9.105 ( 0.000 0.000 -17.538) 17.538 9.924 ( 0.000 0.000 -12.237) 12.237 9.924 ( 0.000 0.000 -12.237) 12.237 10.309 ( 0.000 0.000 -16.060) 16.060 10.309 ( 0.000 0.000 -16.060) 16.060 11.039 ( -0.000 -0.000 10.294) 10.294 11.039 ( -0.000 -0.000 10.294) 10.294 11.312 ( -0.000 -0.000 0.996) 0.996 11.312 ( 0.000 0.000 0.996) 0.996 11.482 ( 0.000 0.000 3.644) 3.644 11.482 ( 0.000 0.000 3.644) 3.644 13.285 ( 0.000 0.000 -17.787) 17.787 13.285 ( 0.000 0.000 -17.787) 17.787 18.510 ( 0.000 0.000 -9.794) 9.794 18.510 ( 0.000 0.000 -9.794) 9.794 19.034 ( 0.000 0.000 29.607) 29.607 19.034 ( 0.000 0.000 29.607) 29.607 20.248 ( 0.000 0.000 -1.181) 1.181 20.248 ( 0.000 0.000 -1.181) 1.181 21.194 ( 0.000 0.000 -9.152) 9.152 21.194 ( 0.000 0.000 -9.152) 9.152 ======================= Grid point 243 (46/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 0.000 0.000 23.809) 23.809 1.553 ( -0.000 -0.000 23.809) 23.809 2.116 ( -0.000 -0.000 -0.051) 0.051 2.412 ( 0.000 0.000 -7.013) 7.013 2.536 ( -0.000 -0.000 -9.798) 9.798 2.536 ( 0.000 0.000 -9.798) 9.798 2.879 ( -0.000 -0.000 28.991) 28.991 2.908 ( -0.000 -0.000 -5.129) 5.129 2.908 ( -0.000 -0.000 -5.129) 5.129 3.427 ( 0.000 0.000 2.213) 2.213 3.519 ( 0.000 0.000 2.092) 2.092 3.519 ( 0.000 0.000 2.092) 2.092 3.856 ( 0.000 0.000 8.957) 8.957 3.868 ( 0.000 0.000 -7.707) 7.707 4.255 ( -0.000 -0.000 5.894) 5.894 4.255 ( 0.000 0.000 5.894) 5.894 4.536 ( 0.000 0.000 0.867) 0.867 4.543 ( 0.000 0.000 2.301) 2.301 4.543 ( 0.000 0.000 2.301) 2.301 5.048 ( 0.000 0.000 5.115) 5.115 5.198 ( 0.000 0.000 1.057) 1.057 5.198 ( 0.000 0.000 1.057) 1.057 5.534 ( 0.000 0.000 4.305) 4.305 5.675 ( 0.000 0.000 -14.311) 14.311 5.675 ( 0.000 0.000 -14.311) 14.311 6.344 ( -0.000 -0.000 -10.395) 10.395 6.558 ( 0.000 0.000 22.073) 22.073 6.558 ( -0.000 -0.000 22.073) 22.073 6.656 ( 0.000 0.000 -2.004) 2.004 6.684 ( 0.000 0.000 5.667) 5.667 7.846 ( 0.000 0.000 5.852) 5.852 8.464 ( 0.000 0.000 -6.465) 6.465 8.464 ( 0.000 -0.000 -6.465) 6.465 8.735 ( -0.000 -0.000 -3.743) 3.743 8.912 ( 0.000 -0.000 -6.621) 6.621 8.912 ( -0.000 0.000 -6.621) 6.621 9.233 ( -0.000 -0.000 -8.818) 8.818 10.345 ( 0.000 0.000 -14.665) 14.665 10.350 ( 0.000 0.000 1.852) 1.852 10.350 ( 0.000 0.000 1.852) 1.852 11.645 ( 0.000 0.000 11.276) 11.276 11.741 ( 0.000 0.000 0.166) 0.166 12.477 ( 0.000 0.000 1.483) 1.483 12.549 ( 0.000 0.000 9.425) 9.425 13.119 ( 0.000 0.000 0.933) 0.933 13.119 ( 0.000 0.000 0.933) 0.933 18.347 ( -0.000 -0.000 -8.010) 8.010 18.347 ( 0.000 0.000 -8.010) 8.010 19.131 ( 0.000 0.000 28.296) 28.296 20.248 ( 0.000 0.000 -0.740) 0.740 20.248 ( -0.000 -0.000 -0.740) 0.740 20.745 ( -0.000 -0.000 -20.615) 20.615 20.912 ( 0.000 0.000 -2.612) 2.612 21.371 ( 0.000 0.000 1.787) 1.787 ======================= Grid point 244 (47/75) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 8.020 0.000 22.132) 23.541 1.664 ( 10.510 0.000 21.262) 23.718 2.164 ( 4.640 0.000 0.740) 4.699 2.381 ( -2.246 0.000 -5.379) 5.829 2.563 ( 1.633 0.000 -5.851) 6.074 2.597 ( 5.063 0.000 -10.530) 11.684 2.896 ( 4.052 0.000 2.808) 4.930 2.920 ( 1.170 0.000 -4.746) 4.888 2.950 ( 3.239 0.000 12.353) 12.771 3.391 ( -1.981 0.000 2.151) 2.924 3.509 ( -1.256 0.000 2.800) 3.069 3.527 ( 1.092 0.000 -0.619) 1.255 3.740 ( -7.772 0.000 14.591) 16.532 4.036 ( 12.892 0.000 -1.166) 12.944 4.122 ( -8.586 0.000 0.201) 8.588 4.251 ( 0.726 0.000 3.208) 3.289 4.477 ( -5.503 0.000 2.883) 6.212 4.491 ( -0.307 0.000 -2.076) 2.098 4.774 ( 10.056 0.000 8.051) 12.882 5.010 ( -4.193 0.000 4.413) 6.087 5.213 ( 0.812 0.000 1.206) 1.454 5.301 ( 9.210 0.000 0.218) 9.212 5.434 ( -4.924 0.000 -2.717) 5.624 5.832 ( 11.491 0.000 -6.275) 13.092 5.880 ( 19.240 0.000 -12.753) 23.083 6.354 ( -1.366 0.000 -3.184) 3.464 6.487 ( -6.070 0.000 18.971) 19.919 6.541 ( -1.462 0.000 17.055) 17.118 6.686 ( -0.668 0.000 8.082) 8.109 6.713 ( 7.923 0.000 -7.380) 10.828 7.691 ( -13.956 0.000 5.346) 14.945 8.294 ( -14.976 0.000 0.449) 14.982 8.441 ( -3.259 0.000 -0.751) 3.345 8.615 ( -8.091 0.000 -4.487) 9.252 8.897 ( 1.331 0.000 -15.668) 15.724 9.006 ( 6.148 0.000 -10.966) 12.572 9.415 ( 13.599 0.000 -6.109) 14.908 10.301 ( -3.316 0.000 -12.989) 13.406 10.466 ( 10.504 0.000 -0.525) 10.517 10.528 ( 16.906 0.000 0.567) 16.915 11.608 ( -3.693 0.000 11.400) 11.983 11.745 ( -0.016 0.000 1.661) 1.661 12.357 ( -11.349 0.000 0.517) 11.361 12.563 ( 1.419 0.000 9.429) 9.535 13.045 ( -7.561 0.000 -0.272) 7.566 13.075 ( -4.434 0.000 0.727) 4.493 18.347 ( -0.001 0.000 -8.028) 8.028 18.352 ( 0.451 0.000 -7.918) 7.931 19.158 ( 2.723 0.000 28.249) 28.380 20.161 ( -8.497 0.000 4.489) 9.610 20.267 ( 2.002 0.000 -0.919) 2.203 20.749 ( 0.386 0.000 -20.175) 20.179 20.898 ( -1.437 0.000 -5.063) 5.263 21.286 ( -8.100 0.000 2.866) 8.592 ======================= Grid point 245 (48/75) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 11.815 0.000 17.943) 21.483 1.907 ( 12.912 0.000 17.562) 21.798 2.276 ( 6.401 0.000 2.284) 6.796 2.344 ( -1.319 0.000 -1.618) 2.087 2.585 ( 1.378 0.000 -3.010) 3.310 2.698 ( 4.707 0.000 -10.717) 11.705 2.925 ( -0.825 0.000 -7.408) 7.453 2.945 ( 1.143 0.000 -4.957) 5.087 3.163 ( 17.711 0.000 9.669) 20.179 3.382 ( 0.905 0.000 2.749) 2.895 3.447 ( -5.211 0.000 7.382) 9.036 3.570 ( 3.457 0.000 -1.250) 3.676 3.648 ( -1.861 0.000 8.511) 8.712 4.003 ( -3.147 0.000 5.207) 6.084 4.030 ( -10.991 0.000 3.092) 11.418 4.396 ( -1.801 0.000 5.552) 5.837 4.460 ( -2.723 0.000 -4.554) 5.306 4.497 ( 19.592 0.000 1.820) 19.676 4.879 ( -8.941 0.000 1.880) 9.136 4.891 ( 2.945 0.000 11.992) 12.348 5.178 ( -3.741 0.000 3.630) 5.213 5.442 ( 5.658 0.000 -5.963) 8.220 5.506 ( 11.250 0.000 -3.889) 11.903 6.066 ( 11.845 0.000 1.581) 11.950 6.202 ( 2.642 0.000 0.112) 2.644 6.253 ( -3.073 0.000 7.449) 8.058 6.370 ( -4.580 0.000 11.900) 12.751 6.522 ( 0.915 0.000 12.267) 12.301 6.644 ( -3.473 0.000 9.285) 9.913 6.937 ( 8.423 0.000 -14.907) 17.122 7.460 ( -3.930 0.000 -2.982) 4.933 7.999 ( -12.371 0.000 6.072) 13.781 8.279 ( -13.024 0.000 12.323) 17.930 8.517 ( -2.571 0.000 -10.517) 10.826 8.968 ( 5.323 0.000 -20.748) 21.420 9.109 ( 4.429 0.000 -17.075) 17.640 9.671 ( 12.175 0.000 -5.985) 13.566 10.215 ( -5.386 0.000 -14.263) 15.246 10.739 ( 16.844 0.000 -0.196) 16.845 10.925 ( 22.060 0.000 -0.558) 22.067 11.512 ( -5.746 0.000 11.698) 13.033 11.700 ( -6.041 0.000 6.233) 8.680 12.116 ( -10.690 0.000 -4.361) 11.545 12.599 ( 2.168 0.000 9.093) 9.348 12.834 ( -13.855 0.000 -3.486) 14.287 12.957 ( -7.332 0.000 0.874) 7.384 18.348 ( 0.120 0.000 -8.048) 8.049 18.361 ( 0.359 0.000 -7.762) 7.771 19.235 ( 5.138 0.000 28.029) 28.496 19.952 ( -12.116 0.000 14.342) 18.775 20.328 ( 4.380 0.000 -1.313) 4.573 20.761 ( 0.877 0.000 -18.908) 18.929 20.856 ( -3.022 0.000 -9.139) 9.626 21.094 ( -10.753 0.000 2.955) 11.151 ======================= Grid point 246 (49/75) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 9.267 0.000 12.783) 15.788 2.104 ( 6.438 0.000 14.934) 16.262 2.339 ( 1.098 0.000 3.464) 3.634 2.386 ( 3.750 0.000 4.320) 5.721 2.646 ( 5.287 0.000 -5.380) 7.543 2.765 ( 1.964 0.000 -8.393) 8.619 2.911 ( -0.018 0.000 -9.245) 9.245 2.950 ( -0.738 0.000 -7.658) 7.694 3.331 ( -3.588 0.000 7.005) 7.870 3.400 ( -0.182 0.000 4.525) 4.528 3.548 ( 13.067 0.000 3.644) 13.566 3.628 ( -0.630 0.000 2.166) 2.256 3.649 ( 6.919 0.000 4.450) 8.226 3.823 ( -4.963 0.000 -2.068) 5.377 3.986 ( 0.445 0.000 9.219) 9.230 4.349 ( -5.063 0.000 7.563) 9.101 4.410 ( -1.574 0.000 -4.137) 4.426 4.581 ( -11.958 0.000 1.823) 12.096 4.893 ( 7.137 0.000 7.876) 10.629 4.918 ( 0.410 0.000 13.115) 13.121 5.201 ( 11.661 0.000 3.964) 12.316 5.596 ( 9.037 0.000 -6.606) 11.194 5.700 ( 7.199 0.000 -6.093) 9.431 5.961 ( -17.053 0.000 11.521) 20.580 6.199 ( 0.822 0.000 22.234) 22.249 6.245 ( -3.441 0.000 6.596) 7.440 6.397 ( 6.187 0.000 -8.597) 10.592 6.521 ( -4.094 0.000 13.053) 13.680 6.589 ( 0.861 0.000 6.906) 6.960 6.948 ( -3.596 0.000 -9.064) 9.751 7.492 ( 2.356 0.000 0.670) 2.450 7.984 ( -16.668 0.000 15.088) 22.483 7.999 ( 12.918 0.000 -2.994) 13.260 8.450 ( -5.474 0.000 -8.420) 10.043 9.083 ( 5.956 0.000 -22.961) 23.721 9.174 ( 2.039 0.000 -22.267) 22.360 9.874 ( 8.525 0.000 -8.981) 12.383 10.105 ( -5.561 0.000 -14.633) 15.654 11.075 ( 16.253 0.000 2.381) 16.426 11.285 ( 10.752 0.000 6.657) 12.646 11.413 ( -3.260 0.000 10.799) 11.280 11.534 ( -7.107 0.000 5.586) 9.039 12.009 ( 0.156 0.000 -11.163) 11.165 12.514 ( -17.479 0.000 -8.255) 19.330 12.653 ( 2.257 0.000 8.105) 8.413 12.815 ( -6.628 0.000 2.688) 7.152 18.352 ( 0.311 0.000 -7.995) 8.002 18.364 ( -0.076 0.000 -7.734) 7.734 19.355 ( 7.276 0.000 27.349) 28.300 19.719 ( -11.455 0.000 21.708) 24.545 20.439 ( 7.042 0.000 -1.660) 7.235 20.765 ( -7.048 0.000 -7.292) 10.141 20.784 ( 1.579 0.000 -16.809) 16.883 20.910 ( -6.932 0.000 -3.897) 7.952 ======================= Grid point 247 (50/75) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( -1.086 0.000 11.058) 11.111 2.154 ( 1.086 0.000 11.058) 11.111 2.388 ( -2.861 0.000 6.364) 6.978 2.388 ( 2.861 0.000 6.364) 6.978 2.753 ( -3.789 0.000 -6.131) 7.207 2.753 ( 3.789 0.000 -6.131) 7.207 2.927 ( -1.308 0.000 -10.088) 10.173 2.927 ( 1.308 0.000 -10.088) 10.173 3.337 ( -4.432 0.000 6.902) 8.202 3.337 ( 4.432 0.000 6.902) 8.202 3.581 ( -0.275 0.000 -0.660) 0.715 3.581 ( 0.275 0.000 -0.660) 0.715 3.851 ( -0.726 0.000 2.899) 2.989 3.851 ( 0.726 0.000 2.899) 2.989 4.110 ( -16.315 0.000 7.801) 18.084 4.110 ( 16.315 0.000 7.801) 18.084 4.426 ( -3.451 0.000 -1.659) 3.829 4.426 ( 3.451 0.000 -1.659) 3.829 4.923 ( -0.346 0.000 12.447) 12.452 4.923 ( 0.346 0.000 12.447) 12.452 5.569 ( -20.958 0.000 9.464) 22.996 5.569 ( 20.958 0.000 9.464) 22.996 5.744 ( -4.736 0.000 -8.037) 9.328 5.744 ( 4.736 0.000 -8.037) 9.328 6.202 ( -0.527 0.000 14.619) 14.629 6.202 ( 0.527 0.000 14.619) 14.629 6.439 ( -1.899 0.000 9.899) 10.079 6.439 ( 1.899 0.000 9.899) 10.079 6.770 ( -13.169 0.000 -9.410) 16.186 6.770 ( 13.169 0.000 -9.410) 16.186 7.666 ( -14.846 0.000 14.080) 20.461 7.666 ( 14.846 0.000 14.080) 20.461 8.278 ( -12.545 0.000 -7.989) 14.873 8.278 ( 12.545 0.000 -7.989) 14.873 9.172 ( -2.584 0.000 -24.015) 24.154 9.172 ( 2.584 0.000 -24.015) 24.154 10.003 ( -5.331 0.000 -13.050) 14.097 10.003 ( 5.331 0.000 -13.050) 14.097 11.282 ( -5.063 0.000 13.037) 13.986 11.282 ( 5.063 0.000 13.037) 13.986 11.452 ( -6.029 0.000 2.774) 6.637 11.452 ( 6.029 0.000 2.774) 6.637 12.172 ( -15.763 0.000 -13.309) 20.630 12.172 ( 15.763 0.000 -13.309) 20.630 12.713 ( -3.956 0.000 5.882) 7.089 12.713 ( 3.956 0.000 5.882) 7.089 18.359 ( -0.356 0.000 -7.855) 7.863 18.359 ( 0.356 0.000 -7.855) 7.863 19.517 ( -9.398 0.000 25.603) 27.273 19.517 ( 9.398 0.000 25.603) 27.273 20.598 ( -9.075 0.000 -2.359) 9.377 20.598 ( 9.075 0.000 -2.359) 9.377 20.825 ( -2.796 0.000 -13.132) 13.426 20.825 ( 2.796 0.000 -13.132) 13.426 ======================= Grid point 253 (51/75) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 4.990 4.990 20.924) 22.082 1.796 ( 9.467 9.467 19.363) 23.541 2.209 ( 4.412 4.412 1.251) 6.364 2.372 ( -0.734 -0.734 -3.911) 4.046 2.566 ( 1.026 1.026 -4.879) 5.090 2.672 ( 5.683 5.683 -9.608) 12.526 2.898 ( 0.692 0.692 -5.747) 5.830 2.952 ( 2.205 2.205 -5.286) 6.137 3.004 ( 6.876 6.876 16.340) 19.015 3.378 ( -1.994 -1.994 2.659) 3.876 3.394 ( -3.599 -3.599 -2.739) 5.779 3.635 ( 0.799 0.799 6.521) 6.618 3.712 ( -0.348 -0.348 11.712) 11.723 4.046 ( -3.881 -3.881 1.933) 5.819 4.109 ( 5.126 5.126 3.501) 8.050 4.264 ( 2.744 2.744 1.400) 4.126 4.467 ( -2.166 -2.166 2.717) 4.095 4.514 ( 0.463 0.463 -1.765) 1.883 4.793 ( 2.984 2.984 6.205) 7.504 4.976 ( -3.682 -3.682 3.859) 6.481 5.205 ( 0.236 0.236 0.623) 0.707 5.280 ( -1.150 -1.150 0.493) 1.700 5.570 ( 7.097 7.097 1.799) 10.196 5.676 ( 0.684 0.684 -11.040) 11.082 6.167 ( 13.215 13.215 -2.571) 18.865 6.373 ( -0.679 -0.679 4.941) 5.033 6.424 ( -5.310 -5.310 17.064) 18.644 6.547 ( 0.436 0.436 8.054) 8.078 6.662 ( -1.524 -1.524 7.700) 7.996 6.825 ( 13.287 13.287 -11.313) 21.934 7.543 ( -13.380 -13.380 3.540) 19.251 8.131 ( -13.548 -13.548 5.253) 19.867 8.412 ( -5.152 -5.152 5.700) 9.251 8.569 ( -2.289 -2.289 -9.834) 10.353 8.918 ( 2.916 2.916 -18.566) 19.018 9.097 ( 6.624 6.624 -13.324) 16.288 9.529 ( 9.787 9.787 -5.849) 15.027 10.270 ( -3.127 -3.127 -13.753) 14.447 10.585 ( 9.935 9.935 -2.808) 14.329 10.629 ( 11.879 11.879 2.356) 16.965 11.572 ( -3.556 -3.556 11.532) 12.581 11.740 ( -1.096 -1.096 3.242) 3.593 12.240 ( -10.380 -10.380 0.774) 14.700 12.594 ( 2.508 2.508 7.603) 8.389 12.938 ( -9.117 -9.117 0.622) 12.909 13.069 ( -2.282 -2.282 -1.488) 3.554 18.347 ( -0.031 -0.031 -7.967) 7.967 18.355 ( 0.263 0.263 -7.903) 7.912 19.184 ( 2.646 2.646 28.221) 28.468 20.123 ( -5.831 -5.831 9.015) 12.218 20.238 ( -0.441 -0.441 -1.123) 1.285 20.744 ( -0.496 -0.496 -19.134) 19.147 20.894 ( -0.490 -0.490 -7.397) 7.430 21.217 ( -6.501 -6.501 2.923) 9.647 ======================= Grid point 254 (52/75) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 11.704 1.299 17.329) 20.952 1.985 ( 9.174 5.559 16.255) 19.476 2.303 ( 3.599 2.147 1.258) 4.376 2.375 ( 2.337 3.425 0.647) 4.197 2.592 ( 1.758 1.180 -4.030) 4.553 2.776 ( 4.333 6.628 -8.929) 11.934 2.907 ( 0.453 -1.013 -6.986) 7.073 2.988 ( 0.981 3.630 -5.162) 6.387 3.246 ( 16.771 8.004 8.954) 20.628 3.340 ( -0.970 -3.662 3.183) 4.948 3.359 ( -0.740 -4.688 -2.044) 5.167 3.550 ( -5.407 -4.033 3.541) 7.619 3.764 ( 3.495 8.976 7.675) 12.317 4.004 ( -2.574 4.338 7.835) 9.319 4.092 ( -4.960 1.583 7.038) 8.754 4.318 ( -1.354 -5.538 3.332) 6.604 4.470 ( -0.972 1.761 -0.395) 2.049 4.591 ( 14.413 6.023 1.341) 15.679 4.818 ( -4.861 -2.589 3.673) 6.620 4.897 ( -1.052 -1.749 7.730) 7.995 5.181 ( -3.646 0.108 3.123) 4.802 5.314 ( 6.462 -7.052 -3.476) 10.177 5.638 ( 5.047 7.857 -4.758) 10.480 5.880 ( 12.847 -8.640 -1.044) 15.517 6.255 ( -6.502 -1.229 14.350) 15.802 6.276 ( -5.964 -0.443 15.204) 16.338 6.348 ( -1.318 -0.893 6.478) 6.671 6.558 ( -0.166 -0.454 3.074) 3.112 6.614 ( -3.364 -2.341 9.041) 9.926 7.100 ( 1.402 13.272 -9.545) 16.407 7.371 ( 4.989 -5.740 -7.691) 10.816 7.892 ( -6.308 -7.411 5.577) 11.217 8.236 ( -12.007 -4.665 13.009) 18.307 8.555 ( -0.087 2.882 -12.701) 13.025 9.007 ( 5.870 3.805 -21.392) 22.507 9.202 ( 3.782 8.223 -17.783) 19.954 9.731 ( 10.126 5.532 -6.641) 13.313 10.190 ( -4.849 -2.444 -14.440) 15.427 10.811 ( 13.741 6.934 -1.578) 15.472 10.958 ( 19.369 3.695 0.819) 19.735 11.481 ( -5.494 -3.164 11.833) 13.425 11.665 ( -7.516 -3.961 7.320) 11.214 12.033 ( -8.894 -7.247 -2.781) 11.805 12.647 ( 2.552 4.026 5.353) 7.168 12.708 ( -14.016 -10.567 -0.474) 17.560 12.989 ( -5.559 1.254 -3.093) 6.484 18.347 ( 0.059 -0.120 -7.958) 7.959 18.360 ( 0.185 -0.092 -7.777) 7.780 19.258 ( 4.968 2.398 28.062) 28.599 19.942 ( -11.245 -1.393 16.792) 20.257 20.277 ( 3.797 -4.265 -0.971) 5.793 20.725 ( -1.791 -3.305 -15.473) 15.923 20.878 ( -1.134 1.583 -11.461) 11.625 21.065 ( -8.255 -2.641 0.681) 8.694 ======================= Grid point 255 (53/75) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 9.886 0.149 12.451) 15.899 2.124 ( 4.663 1.663 13.587) 14.461 2.346 ( 2.739 1.559 4.009) 5.100 2.447 ( 2.558 5.441 4.399) 7.450 2.648 ( 4.287 1.286 -5.706) 7.252 2.815 ( -0.487 2.933 -6.773) 7.397 2.927 ( 1.335 2.533 -9.740) 10.152 2.983 ( -1.327 3.082 -6.531) 7.343 3.299 ( -1.270 -2.904 5.158) 6.054 3.359 ( 0.653 -4.077 0.356) 4.144 3.502 ( 0.685 -5.656 -1.480) 5.887 3.612 ( 15.300 5.955 6.131) 17.526 3.780 ( -4.765 7.070 6.603) 10.783 3.892 ( -0.226 5.737 1.796) 6.016 4.086 ( 2.219 9.167 10.672) 14.243 4.301 ( -0.268 -3.940 4.865) 6.266 4.423 ( -2.872 0.371 -0.122) 2.899 4.589 ( -13.588 1.545 0.332) 13.679 4.890 ( 6.295 -0.283 7.926) 10.126 4.905 ( 0.751 -1.072 13.375) 13.439 5.198 ( 10.720 -0.934 5.142) 11.926 5.482 ( 9.371 -8.815 -5.151) 13.858 5.734 ( 2.480 1.911 -4.007) 5.085 5.964 ( -11.466 -1.800 11.279) 16.184 6.136 ( 0.406 -4.299 20.430) 20.881 6.225 ( 3.691 -4.094 0.582) 5.543 6.305 ( -3.930 -3.000 8.991) 10.260 6.504 ( -6.331 -3.376 6.005) 9.356 6.549 ( 1.492 -4.353 6.600) 8.045 6.998 ( -9.351 2.055 -12.750) 15.945 7.445 ( 4.082 -4.273 10.965) 12.456 7.945 ( -12.189 -1.998 13.768) 18.497 8.090 ( 15.205 8.574 -8.842) 19.567 8.531 ( -3.375 6.524 -10.791) 13.054 9.127 ( 5.911 4.121 -23.389) 24.474 9.242 ( 0.418 6.999 -22.345) 23.419 9.901 ( 7.140 2.530 -9.702) 12.309 10.094 ( -4.706 -1.047 -14.685) 15.457 11.090 ( 13.546 1.428 2.116) 13.784 11.279 ( 9.012 -0.410 7.559) 11.770 11.388 ( -2.671 -2.467 10.565) 11.173 11.501 ( -5.145 -3.370 4.957) 7.900 11.930 ( -1.229 -7.217 -7.303) 10.341 12.391 ( -17.457 -10.923 -4.165) 21.010 12.710 ( 3.263 5.212 3.494) 7.073 12.875 ( -5.686 4.342 -2.479) 7.572 18.350 ( 0.250 -0.239 -7.925) 7.933 18.360 ( -0.135 -0.309 -7.733) 7.741 19.375 ( 7.007 1.958 27.509) 28.455 19.723 ( -10.886 0.301 22.773) 25.243 20.376 ( 6.334 -5.577 -1.208) 8.525 20.655 ( -5.795 -6.978 -7.482) 11.758 20.860 ( -0.345 3.589 -14.145) 14.598 20.932 ( -4.886 1.682 -6.897) 8.618 ======================= Grid point 256 (54/75) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( -1.419 0.136 10.423) 10.520 2.157 ( 1.419 0.136 10.423) 10.520 2.427 ( -4.197 4.105 6.705) 8.912 2.427 ( 4.197 4.105 6.705) 8.912 2.752 ( -5.555 0.509 -6.052) 8.231 2.752 ( 5.555 0.509 -6.052) 8.231 2.953 ( -1.585 2.447 -9.328) 9.773 2.953 ( 1.585 2.447 -9.328) 9.773 3.332 ( -3.315 -1.480 3.859) 5.298 3.332 ( 3.315 -1.480 3.859) 5.298 3.565 ( -6.264 -0.429 -0.496) 6.298 3.565 ( 6.264 -0.429 -0.496) 6.298 3.897 ( -4.600 3.799 6.796) 9.043 3.897 ( 4.600 3.799 6.796) 9.043 4.209 ( -11.269 9.596 6.845) 16.307 4.209 ( 11.269 9.596 6.845) 16.307 4.398 ( -2.957 -2.351 -1.533) 4.077 4.398 ( 2.957 -2.351 -1.533) 4.077 4.912 ( -0.714 -1.014 12.234) 12.296 4.912 ( 0.714 -1.014 12.234) 12.296 5.511 ( -13.919 -6.227 6.998) 16.778 5.511 ( 13.919 -6.227 6.998) 16.778 5.742 ( -5.617 -0.339 -1.334) 5.783 5.742 ( 5.617 -0.339 -1.334) 5.783 6.187 ( -5.085 -2.808 17.324) 18.272 6.187 ( 5.085 -2.808 17.324) 18.272 6.362 ( -7.228 -4.431 5.576) 10.147 6.362 ( 7.228 -4.431 5.576) 10.147 6.735 ( -14.780 -3.790 -8.139) 17.294 6.735 ( 14.780 -3.790 -8.139) 17.294 7.652 ( -14.900 -1.732 15.314) 21.436 7.652 ( 14.900 -1.732 15.314) 21.436 8.389 ( -11.802 10.110 -10.692) 18.863 8.389 ( 11.802 10.110 -10.692) 18.863 9.217 ( -3.085 4.740 -24.446) 25.092 9.217 ( 3.085 4.740 -24.446) 25.092 10.009 ( -4.463 0.545 -13.316) 14.054 10.009 ( 4.463 0.545 -13.316) 14.054 11.257 ( -4.409 -2.403 12.885) 13.829 11.257 ( 4.409 -2.403 12.885) 13.829 11.446 ( -5.936 -0.648 2.487) 6.468 11.446 ( 5.936 -0.648 2.487) 6.468 12.064 ( -14.611 -9.866 -8.512) 19.577 12.064 ( 14.611 -9.866 -8.512) 19.577 12.780 ( -4.122 5.617 0.411) 6.980 12.780 ( 4.122 5.617 0.411) 6.980 18.356 ( -0.328 -0.330 -7.821) 7.835 18.356 ( 0.328 -0.330 -7.821) 7.835 19.530 ( -9.012 1.297 26.035) 27.581 19.530 ( 9.012 1.297 26.035) 27.581 20.516 ( -7.760 -6.841 -2.344) 10.607 20.516 ( 7.760 -6.841 -2.344) 10.607 20.872 ( -1.685 3.475 -13.035) 13.595 20.872 ( 1.685 3.475 -13.035) 13.595 ======================= Grid point 263 (55/75) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 7.660 7.660 14.631) 18.205 2.089 ( 4.745 4.745 13.973) 15.501 2.340 ( 2.037 2.037 1.942) 3.474 2.482 ( 6.814 6.814 3.259) 10.172 2.628 ( 2.515 2.515 -4.941) 6.088 2.881 ( -0.740 -0.740 -5.651) 5.747 2.914 ( 5.963 5.963 -7.332) 11.175 3.070 ( 3.884 3.884 -5.738) 7.943 3.270 ( -2.922 -2.922 1.480) 4.389 3.292 ( -1.836 -1.836 -6.353) 6.863 3.355 ( -2.469 -2.469 5.632) 6.627 3.567 ( 11.799 11.799 1.535) 16.757 3.929 ( 7.348 7.348 10.921) 15.076 4.014 ( -7.088 -7.088 7.117) 12.293 4.164 ( 7.681 7.681 12.889) 16.856 4.223 ( -3.598 -3.598 3.897) 6.409 4.477 ( -2.130 -2.130 1.284) 3.274 4.711 ( 6.116 6.116 3.918) 9.496 4.822 ( -0.415 -0.415 9.037) 9.056 4.846 ( 0.836 0.836 3.380) 3.581 5.184 ( -2.765 -2.765 0.354) 3.927 5.204 ( -0.353 -0.353 0.631) 0.804 5.771 ( 3.832 3.832 -3.929) 6.694 5.820 ( 2.997 2.997 -1.336) 4.444 6.167 ( -5.824 -5.824 17.806) 19.619 6.204 ( -6.986 -6.986 21.449) 23.615 6.341 ( -0.344 -0.344 7.578) 7.594 6.474 ( -7.680 -7.680 4.255) 11.665 6.559 ( -3.111 -3.111 8.819) 9.856 7.145 ( -2.036 -2.036 -14.546) 14.829 7.351 ( -6.143 -6.143 10.404) 13.554 7.955 ( 17.480 17.480 -11.993) 27.476 8.096 ( -9.578 -9.578 12.952) 18.741 8.611 ( 2.782 2.782 -13.880) 14.426 9.106 ( 6.102 6.102 -22.711) 24.295 9.358 ( 6.391 6.391 -19.261) 21.277 9.853 ( 6.321 6.321 -8.637) 12.430 10.130 ( -3.365 -3.365 -14.723) 15.473 10.966 ( 8.081 8.081 -2.983) 11.812 11.097 ( 10.867 10.867 3.188) 15.695 11.400 ( -4.733 -4.733 12.062) 13.795 11.538 ( -8.661 -8.661 8.424) 14.866 11.887 ( -7.135 -7.135 -1.730) 10.238 12.452 ( -15.061 -15.061 0.023) 21.300 12.737 ( 4.595 4.595 0.406) 6.511 12.987 ( -1.345 -1.345 -6.372) 6.650 18.344 ( -0.092 -0.092 -7.841) 7.842 18.357 ( -0.172 -0.172 -7.749) 7.753 19.325 ( 4.443 4.443 28.100) 28.794 19.872 ( -6.200 -6.200 22.638) 24.277 20.221 ( -0.361 -0.361 -1.802) 1.873 20.638 ( -5.672 -5.672 -9.290) 12.274 20.902 ( 0.892 0.892 -13.623) 13.682 21.007 ( -2.983 -2.983 -5.217) 6.709 ======================= Grid point 264 (56/75) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 7.031 2.142 9.946) 12.367 2.154 ( 1.817 1.183 11.279) 11.485 2.411 ( 5.958 5.411 6.211) 10.167 2.586 ( 2.489 8.647 4.369) 10.002 2.698 ( 4.543 3.293 -4.977) 7.500 2.850 ( -2.112 1.145 -5.715) 6.199 3.002 ( 1.822 4.443 -7.216) 8.668 3.071 ( -3.879 5.967 -4.479) 8.409 3.242 ( 1.151 -2.555 -0.541) 2.854 3.280 ( 0.510 -3.495 -5.287) 6.358 3.363 ( 5.201 -8.125 -0.763) 9.677 3.777 ( -7.170 2.512 5.459) 9.355 3.857 ( 5.953 5.843 5.610) 10.053 4.027 ( 1.672 8.058 9.318) 12.432 4.207 ( 3.275 -3.326 2.565) 5.326 4.315 ( 7.634 11.143 10.835) 17.316 4.414 ( -3.549 -0.371 6.010) 6.990 4.652 ( -8.512 3.852 2.269) 9.615 4.875 ( 1.147 -0.506 6.292) 6.415 4.921 ( 2.930 3.630 13.294) 14.089 5.145 ( 5.412 -4.036 8.734) 11.039 5.309 ( 7.632 -8.560 -2.665) 11.774 5.750 ( -5.118 -1.978 3.359) 6.434 5.843 ( -7.423 -9.985 4.992) 13.406 6.068 ( -2.844 -3.378 20.256) 20.732 6.123 ( 0.895 -5.239 15.404) 16.295 6.288 ( -3.214 0.987 5.240) 6.226 6.419 ( 5.268 -4.480 2.502) 7.354 6.483 ( -4.510 -1.253 9.109) 10.241 7.000 ( -16.340 -0.082 -7.261) 17.881 7.330 ( 9.543 -7.305 5.585) 13.252 7.866 ( -13.592 -6.617 10.493) 18.402 8.351 ( 18.444 16.338 -12.661) 27.702 8.650 ( 0.684 5.367 -12.840) 13.933 9.233 ( 6.723 6.800 -24.031) 25.864 9.418 ( -0.395 9.739 -21.258) 23.386 9.956 ( 4.203 2.744 -11.705) 12.736 10.071 ( -2.642 -1.172 -14.581) 14.865 11.120 ( 7.042 1.417 2.838) 7.724 11.275 ( -0.531 -0.722 11.053) 11.089 11.342 ( 1.722 -0.840 7.440) 7.683 11.416 ( 1.608 -4.566 2.980) 5.685 11.763 ( -4.661 -9.423 -2.734) 10.863 12.141 ( -16.587 -14.179 -0.854) 21.838 12.820 ( 3.934 5.545 -3.690) 7.736 12.946 ( -2.620 2.723 -7.528) 8.423 18.344 ( 0.097 -0.280 -7.783) 7.789 18.353 ( -0.264 -0.412 -7.710) 7.725 19.428 ( 6.160 3.505 27.952) 28.836 19.722 ( -8.496 -0.767 25.855) 27.226 20.265 ( 4.371 -4.923 -1.419) 6.735 20.511 ( -7.108 -7.615 -4.005) 11.160 20.915 ( 0.573 2.122 -14.504) 14.670 20.958 ( -1.974 0.846 -10.815) 11.026 ======================= Grid point 265 (57/75) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( -1.825 -0.300 8.618) 8.814 2.155 ( 1.825 -0.300 8.618) 8.814 2.548 ( -6.181 8.400 7.503) 12.848 2.548 ( 6.181 8.400 7.503) 12.848 2.785 ( -4.447 2.723 -5.203) 7.366 2.785 ( 4.447 2.723 -5.203) 7.366 3.015 ( -1.504 3.915 -7.048) 8.202 3.015 ( 1.504 3.915 -7.048) 8.202 3.278 ( -1.304 -3.429 -3.530) 5.092 3.278 ( 1.304 -3.429 -3.530) 5.092 3.538 ( -11.982 -3.775 1.889) 12.704 3.538 ( 11.982 -3.775 1.889) 12.704 3.994 ( -4.411 5.686 8.585) 11.202 3.994 ( 4.411 5.686 8.585) 11.202 4.327 ( -6.245 -0.990 5.966) 8.693 4.327 ( 6.245 -0.990 5.966) 8.693 4.471 ( -9.038 13.146 2.650) 16.172 4.471 ( 9.038 13.146 2.650) 16.172 4.897 ( -1.927 0.124 10.803) 10.974 4.897 ( 1.927 0.124 10.803) 10.974 5.348 ( -8.348 -9.632 10.060) 16.238 5.348 ( 8.348 -9.632 10.060) 16.238 5.679 ( -3.719 -7.619 2.727) 8.905 5.679 ( 3.719 -7.619 2.727) 8.905 6.079 ( -2.994 -6.508 20.018) 21.261 6.079 ( 2.994 -6.508 20.018) 21.261 6.363 ( -6.585 3.248 6.296) 9.672 6.363 ( 6.585 3.248 6.296) 9.672 6.656 ( -16.860 -2.562 -4.469) 17.630 6.656 ( 16.860 -2.562 -4.469) 17.630 7.585 ( -14.827 -5.338 6.557) 17.069 7.585 ( 14.827 -5.338 6.557) 17.069 8.600 ( -7.041 10.092 -11.415) 16.785 8.600 ( 7.041 10.092 -11.415) 16.785 9.355 ( -5.450 9.181 -23.654) 25.952 9.355 ( 5.450 9.181 -23.654) 25.952 10.021 ( -2.747 0.605 -13.898) 14.180 10.021 ( 2.747 0.605 -13.898) 14.180 11.205 ( -3.174 -2.454 12.093) 12.742 11.205 ( 3.174 -2.454 12.093) 12.742 11.426 ( -5.690 -1.533 1.524) 6.087 11.426 ( 5.690 -1.533 1.524) 6.087 11.840 ( -12.906 -12.269 -2.935) 18.047 11.840 ( 12.906 -12.269 -2.935) 18.047 12.889 ( -3.231 5.090 -6.434) 8.817 12.889 ( 3.231 5.090 -6.434) 8.817 18.348 ( -0.259 -0.423 -7.732) 7.748 18.348 ( 0.259 -0.423 -7.732) 7.748 19.563 ( -7.686 1.979 27.324) 28.454 19.563 ( 7.686 1.979 27.324) 28.454 20.375 ( -6.654 -7.102 -1.680) 9.876 20.375 ( 6.654 -7.102 -1.680) 9.876 20.930 ( -1.037 2.255 -13.749) 13.971 20.930 ( 1.037 2.255 -13.749) 13.971 ======================= Grid point 273 (58/75) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 2.080 2.080 7.022) 7.613 2.163 ( -0.248 -0.248 8.706) 8.714 2.561 ( 9.758 9.758 8.834) 16.386 2.752 ( 6.139 6.139 5.343) 10.194 2.761 ( 3.879 3.879 -4.825) 7.306 2.861 ( -0.238 -0.238 -4.203) 4.216 3.079 ( 2.434 2.434 -4.299) 5.508 3.171 ( -2.583 -2.583 6.887) 7.796 3.209 ( -1.510 -1.510 -9.836) 10.065 3.227 ( 0.259 0.259 -9.472) 9.479 3.243 ( 2.313 2.313 -5.699) 6.571 3.644 ( -11.024 -11.024 3.763) 16.037 4.010 ( 4.641 4.641 5.947) 8.857 4.108 ( -2.476 -2.476 1.797) 3.935 4.221 ( 7.616 7.616 12.306) 16.354 4.386 ( -0.814 -0.814 9.461) 9.531 4.567 ( 12.039 12.039 8.720) 19.128 4.701 ( 1.546 1.546 10.686) 10.908 4.899 ( 2.132 2.132 2.992) 4.247 5.010 ( 3.027 3.027 24.646) 25.014 5.109 ( -0.553 -0.553 -2.232) 2.365 5.176 ( -1.154 -1.154 2.134) 2.686 5.563 ( -13.962 -13.962 18.219) 26.866 5.656 ( -9.990 -9.990 -5.628) 15.208 5.999 ( -3.648 -3.648 19.506) 20.177 6.021 ( -5.011 -5.011 24.119) 25.138 6.374 ( 1.885 1.885 10.485) 10.819 6.416 ( 10.523 10.523 -4.442) 15.530 6.459 ( -1.889 -1.889 9.090) 9.475 6.954 ( -8.780 -8.780 20.328) 23.820 7.263 ( 4.504 4.504 -24.140) 24.967 7.691 ( -11.164 -11.164 0.897) 15.814 8.629 ( 10.754 10.754 -10.681) 18.585 8.733 ( 2.943 2.943 -13.324) 13.959 9.388 ( 8.846 8.846 -22.568) 25.804 9.561 ( 3.750 3.750 -19.389) 20.101 9.996 ( 1.473 1.473 -13.370) 13.531 10.052 ( -0.937 -0.937 -14.204) 14.266 11.148 ( 1.566 1.566 6.931) 7.276 11.243 ( -1.988 -1.988 11.954) 12.280 11.305 ( -1.760 -1.760 0.992) 2.679 11.435 ( 5.668 5.668 2.921) 8.532 11.577 ( -8.980 -8.980 -1.319) 12.768 11.865 ( -13.680 -13.680 0.587) 19.355 12.912 ( 3.831 3.831 -8.497) 10.077 12.978 ( 0.514 0.514 -10.221) 10.247 18.340 ( -0.097 -0.097 -7.677) 7.678 18.346 ( -0.336 -0.336 -7.658) 7.673 19.507 ( 4.531 4.531 28.580) 29.290 19.682 ( -3.396 -3.396 28.782) 29.180 20.214 ( -0.044 -0.044 -2.135) 2.136 20.369 ( -6.763 -6.763 -2.073) 9.787 20.945 ( 1.051 1.051 -14.712) 14.787 20.965 ( -0.043 -0.043 -13.189) 13.189 ======================= Grid point 274 (59/75) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( -1.232 -0.332 6.816) 6.934 2.148 ( 1.233 -0.332 6.816) 6.934 2.741 ( -6.399 10.715 7.842) 14.739 2.741 ( 6.399 10.715 7.842) 14.739 2.838 ( -2.239 2.254 -3.281) 4.568 2.838 ( 2.239 2.254 -3.281) 4.568 3.092 ( -1.450 3.150 -3.409) 4.863 3.092 ( 1.450 3.150 -3.409) 4.863 3.218 ( -1.094 -2.448 -8.201) 8.628 3.218 ( 1.094 -2.448 -8.201) 8.628 3.416 ( -11.421 -7.642 0.283) 13.745 3.416 ( 11.421 -7.642 0.283) 13.745 4.058 ( -1.935 0.336 2.416) 3.114 4.058 ( 1.935 0.336 2.416) 3.114 4.344 ( -4.063 2.714 15.151) 15.919 4.344 ( 4.063 2.714 15.151) 15.919 4.720 ( -1.457 10.936 8.087) 13.679 4.720 ( 1.457 10.936 8.087) 13.679 4.958 ( -6.301 7.245 3.228) 10.130 4.958 ( 6.301 7.245 3.228) 10.130 5.169 ( -7.818 -8.394 19.361) 22.504 5.169 ( 7.818 -8.394 19.361) 22.504 5.460 ( -7.436 -13.532 -0.653) 15.454 5.460 ( 7.436 -13.532 -0.653) 15.454 5.961 ( -0.536 -5.452 21.953) 22.627 5.961 ( 0.536 -5.452 21.953) 22.627 6.413 ( -2.475 1.078 9.656) 10.026 6.413 ( 2.475 1.078 9.656) 10.026 6.694 ( -15.603 5.922 7.065) 18.123 6.694 ( 15.603 5.922 7.065) 18.123 7.454 ( -12.474 -7.349 -11.586) 18.543 7.454 ( 12.474 -7.349 -11.586) 18.543 8.748 ( -1.976 5.051 -12.164) 13.318 8.748 ( 1.976 5.051 -12.164) 13.318 9.540 ( -5.566 8.620 -19.548) 22.078 9.540 ( 5.566 8.620 -19.548) 22.078 10.026 ( -1.686 -0.195 -13.840) 13.944 10.026 ( 1.686 -0.195 -13.840) 13.944 11.186 ( -2.717 1.022 9.658) 10.085 11.186 ( 2.717 1.022 9.658) 10.084 11.377 ( -7.614 -3.908 -0.120) 8.559 11.377 ( 7.614 -3.908 -0.120) 8.559 11.627 ( -10.546 -8.406 1.186) 13.538 11.627 ( 10.546 -8.406 1.186) 13.538 12.966 ( -1.695 2.720 -10.590) 11.064 12.966 ( 1.695 2.720 -10.590) 11.064 18.341 ( -0.151 -0.268 -7.636) 7.642 18.341 ( 0.151 -0.268 -7.636) 7.642 19.599 ( -4.807 1.571 29.181) 29.616 19.599 ( 4.807 1.571 29.181) 29.616 20.259 ( -4.361 -4.465 -1.777) 6.489 20.259 ( 4.361 -4.465 -1.777) 6.489 20.960 ( -0.520 0.901 -14.364) 14.402 20.960 ( 0.520 0.901 -14.364) 14.402 ======================= Grid point 287 (60/75) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 0.000 0.000 6.122) 6.122 2.145 ( 0.000 0.000 6.122) 6.122 2.859 ( -0.000 -0.000 -3.096) 3.096 2.859 ( 0.000 0.000 -3.096) 3.096 2.888 ( -0.000 -0.000 8.594) 8.594 2.888 ( 0.000 0.000 8.594) 8.594 3.106 ( 0.000 0.000 1.281) 1.281 3.106 ( 0.000 0.000 1.281) 1.281 3.195 ( 0.000 0.000 -7.877) 7.877 3.195 ( -0.000 -0.000 -7.877) 7.877 3.322 ( 0.000 0.000 -5.746) 5.746 3.322 ( 0.000 0.000 -5.746) 5.746 4.051 ( -0.000 -0.000 -0.643) 0.643 4.051 ( 0.000 0.000 -0.643) 0.643 4.378 ( 0.000 0.000 19.904) 19.904 4.378 ( 0.000 0.000 19.904) 19.904 4.853 ( -0.000 -0.000 7.583) 7.583 4.853 ( -0.000 -0.000 7.583) 7.583 5.056 ( 0.000 0.000 31.837) 31.837 5.056 ( 0.000 0.000 31.837) 31.837 5.128 ( -0.000 -0.000 -6.749) 6.749 5.128 ( 0.000 0.000 -6.749) 6.749 5.238 ( -0.000 -0.000 -1.932) 1.932 5.238 ( 0.000 0.000 -1.932) 1.932 5.900 ( -0.000 -0.000 22.583) 22.583 5.900 ( 0.000 0.000 22.583) 22.583 6.420 ( -0.000 -0.000 9.562) 9.562 6.420 ( 0.000 0.000 9.562) 9.562 6.779 ( -0.000 -0.000 20.730) 20.730 6.779 ( 0.000 0.000 20.730) 20.730 7.363 ( 0.000 0.000 -26.312) 26.312 7.363 ( 0.000 0.000 -26.312) 26.312 8.797 ( 0.000 0.000 -12.969) 12.969 8.797 ( 0.000 0.000 -12.969) 12.969 9.634 ( 0.000 0.000 -17.068) 17.068 9.634 ( 0.000 0.000 -17.068) 17.068 10.021 ( 0.000 0.000 -13.215) 13.215 10.021 ( 0.000 0.000 -13.215) 13.215 11.230 ( -0.000 -0.000 8.920) 8.920 11.230 ( -0.000 -0.000 8.920) 8.920 11.297 ( -0.000 -0.000 -2.119) 2.119 11.297 ( 0.000 0.000 -2.119) 2.119 11.547 ( 0.000 0.000 2.934) 2.934 11.547 ( 0.000 0.000 2.934) 2.934 12.993 ( 0.000 0.000 -11.963) 11.963 12.993 ( 0.000 0.000 -11.963) 11.963 18.338 ( 0.000 0.000 -7.594) 7.594 18.338 ( 0.000 0.000 -7.594) 7.594 19.616 ( 0.000 0.000 30.237) 30.237 19.616 ( 0.000 0.000 30.237) 30.237 20.214 ( 0.000 0.000 -2.173) 2.173 20.214 ( 0.000 0.000 -2.173) 2.173 20.968 ( 0.000 0.000 -14.577) 14.577 20.968 ( 0.000 0.000 -14.577) 14.577 ======================= Grid point 324 (61/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 0.000 0.000 18.661) 18.661 1.966 ( 0.000 0.000 18.661) 18.661 2.115 ( 0.000 0.000 -0.019) 0.019 2.314 ( 0.000 0.000 -13.351) 13.351 2.314 ( 0.000 0.000 -13.351) 13.351 2.317 ( 0.000 0.000 -2.620) 2.620 2.828 ( 0.000 0.000 -2.537) 2.537 2.828 ( 0.000 0.000 -2.537) 2.537 3.208 ( -0.000 -0.000 7.077) 7.077 3.457 ( 0.000 0.000 0.816) 0.816 3.549 ( 0.000 0.000 0.890) 0.890 3.549 ( 0.000 0.000 0.890) 0.890 3.763 ( -0.000 -0.000 -2.922) 2.922 4.051 ( 0.000 0.000 7.976) 7.976 4.386 ( 0.000 0.000 7.273) 7.273 4.386 ( 0.000 0.000 7.273) 7.273 4.519 ( 0.000 0.000 -4.633) 4.633 4.519 ( 0.000 0.000 -4.633) 4.633 4.546 ( 0.000 0.000 0.155) 0.155 5.114 ( -0.000 -0.000 1.738) 1.738 5.249 ( 0.000 0.000 4.918) 4.918 5.249 ( -0.000 -0.000 4.918) 4.918 5.429 ( 0.000 0.000 -10.375) 10.375 5.429 ( 0.000 0.000 -10.375) 10.375 5.575 ( -0.000 -0.000 0.634) 0.634 6.206 ( -0.000 -0.000 -3.770) 3.770 6.608 ( 0.000 0.000 -2.067) 2.067 6.786 ( 0.000 0.000 3.564) 3.564 6.985 ( 0.000 0.000 17.416) 17.416 6.985 ( 0.000 0.000 17.416) 17.416 7.921 ( 0.000 0.000 1.955) 1.955 8.171 ( -0.000 0.000 -15.334) 15.334 8.171 ( -0.000 0.000 -15.334) 15.334 8.685 ( 0.000 0.000 -1.358) 1.358 8.916 ( 0.000 0.000 2.067) 2.067 8.916 ( 0.000 0.000 2.067) 2.067 9.112 ( 0.000 0.000 -3.411) 3.411 10.140 ( -0.000 -0.000 -5.913) 5.913 10.376 ( 0.000 0.000 0.750) 0.750 10.376 ( 0.000 0.000 0.750) 0.750 11.738 ( 0.000 0.000 -0.224) 0.224 11.799 ( 0.000 0.000 4.294) 4.294 12.502 ( 0.000 0.000 0.838) 0.838 12.673 ( 0.000 0.000 3.369) 3.369 13.133 ( -0.000 -0.000 0.424) 0.424 13.133 ( 0.000 0.000 0.424) 0.424 18.239 ( -0.000 -0.000 -3.006) 3.006 18.239 ( 0.000 0.000 -3.006) 3.006 19.669 ( 0.000 0.000 25.517) 25.517 20.235 ( -0.000 -0.000 -0.441) 0.441 20.235 ( 0.000 0.000 -0.441) 0.441 20.315 ( 0.000 0.000 -22.457) 22.457 20.877 ( -0.000 -0.000 -0.943) 0.943 21.394 ( 0.000 0.000 0.616) 0.616 ======================= Grid point 325 (62/75) ======================= q-point: ( 0.12 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 5.488 0.000 12.302) 13.471 2.027 ( 5.951 0.000 18.351) 19.291 2.197 ( 6.539 0.000 4.482) 7.928 2.306 ( 0.497 0.000 -3.465) 3.501 2.368 ( 3.928 0.000 -12.217) 12.833 2.393 ( 7.363 0.000 -10.912) 13.164 2.808 ( -1.874 0.000 -3.348) 3.837 2.846 ( 1.686 0.000 -2.327) 2.873 3.189 ( -0.213 0.000 5.655) 5.659 3.416 ( -2.310 0.000 0.521) 2.368 3.510 ( -0.421 0.000 -0.687) 0.806 3.548 ( -0.068 0.000 1.134) 1.136 4.006 ( -11.082 0.000 10.138) 15.020 4.030 ( 21.483 0.000 0.176) 21.483 4.126 ( -5.038 0.000 -0.515) 5.064 4.329 ( -7.125 0.000 3.712) 8.033 4.457 ( -2.383 0.000 -1.106) 2.627 4.493 ( -1.283 0.000 -0.876) 1.554 4.909 ( 16.757 0.000 4.734) 17.413 5.049 ( -5.614 0.000 0.292) 5.622 5.251 ( 0.065 0.000 3.132) 3.133 5.283 ( 1.687 0.000 -1.126) 2.028 5.346 ( -4.782 0.000 -4.996) 6.916 5.679 ( 25.481 0.000 -6.406) 26.274 5.740 ( 12.422 0.000 -2.608) 12.693 6.248 ( 3.535 0.000 -3.605) 5.049 6.620 ( 1.767 0.000 -2.714) 3.238 6.736 ( -4.901 0.000 5.074) 7.054 6.951 ( -3.265 0.000 17.158) 17.465 6.953 ( -3.155 0.000 14.955) 15.284 7.762 ( -14.694 0.000 2.004) 14.831 8.136 ( -4.287 0.000 -11.804) 12.558 8.198 ( 2.659 0.000 -13.601) 13.859 8.654 ( -3.552 0.000 2.281) 4.221 8.729 ( -9.437 0.000 -2.678) 9.810 8.891 ( -2.439 0.000 -2.017) 3.165 9.339 ( 14.384 0.000 -1.878) 14.506 10.105 ( -3.525 0.000 -5.846) 6.827 10.475 ( 9.945 0.000 0.469) 9.956 10.540 ( 15.651 0.000 0.430) 15.656 11.763 ( 2.128 0.000 0.320) 2.152 11.764 ( -3.518 0.000 4.340) 5.586 12.370 ( -12.832 0.000 0.572) 12.844 12.687 ( 1.343 0.000 3.345) 3.604 13.042 ( -9.177 0.000 -0.015) 9.177 13.086 ( -4.598 0.000 0.352) 4.611 18.238 ( -0.037 0.000 -3.022) 3.022 18.245 ( 0.581 0.000 -2.960) 3.017 19.691 ( 2.255 0.000 25.142) 25.243 20.212 ( -2.358 0.000 1.216) 2.653 20.251 ( 1.651 0.000 -0.853) 1.858 20.329 ( 1.461 0.000 -21.614) 21.663 20.828 ( -4.813 0.000 -2.002) 5.212 21.322 ( -7.167 0.000 0.952) 7.230 ======================= Grid point 326 (63/75) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 7.756 0.000 16.408) 18.149 2.181 ( 11.374 0.000 8.422) 14.153 2.333 ( 7.275 0.000 4.644) 8.631 2.333 ( 2.347 0.000 0.025) 2.347 2.464 ( 5.735 0.000 -13.601) 14.761 2.514 ( 3.256 0.000 -3.886) 5.070 2.761 ( -2.960 0.000 -7.040) 7.637 2.872 ( 0.319 0.000 -2.237) 2.260 3.293 ( 12.091 0.000 3.435) 12.569 3.416 ( 1.855 0.000 0.881) 2.054 3.542 ( 2.039 0.000 0.556) 2.114 3.542 ( 1.450 0.000 0.971) 1.745 3.744 ( -11.429 0.000 1.633) 11.545 4.080 ( -15.676 0.000 1.573) 15.754 4.134 ( 1.019 0.000 5.378) 5.474 4.401 ( -2.782 0.000 -1.287) 3.065 4.485 ( 1.010 0.000 2.931) 3.101 4.535 ( 26.578 0.000 1.597) 26.626 4.889 ( -11.691 0.000 -0.209) 11.693 5.128 ( 5.090 0.000 12.400) 13.404 5.239 ( -1.595 0.000 2.091) 2.630 5.322 ( 3.735 0.000 -4.540) 5.879 5.353 ( 7.241 0.000 -10.739) 12.952 5.996 ( 13.443 0.000 -3.461) 13.881 6.180 ( 18.233 0.000 -0.479) 18.239 6.288 ( -1.069 0.000 -0.565) 1.209 6.615 ( -6.900 0.000 6.978) 9.813 6.712 ( 6.988 0.000 -5.344) 8.797 6.870 ( -5.232 0.000 11.005) 12.185 6.888 ( -1.321 0.000 13.880) 13.943 7.461 ( -11.915 0.000 2.007) 12.083 8.011 ( -6.700 0.000 -3.742) 7.674 8.263 ( 3.318 0.000 -9.074) 9.661 8.535 ( -8.766 0.000 9.619) 13.015 8.646 ( 0.446 0.000 -9.772) 9.782 8.830 ( -3.679 0.000 -11.214) 11.802 9.588 ( 10.820 0.000 -2.301) 11.062 10.012 ( -5.718 0.000 -5.906) 8.220 10.742 ( 16.945 0.000 0.187) 16.946 10.922 ( 22.439 0.000 -0.018) 22.439 11.673 ( -5.449 0.000 4.506) 7.071 11.790 ( -0.648 0.000 2.647) 2.726 12.060 ( -17.082 0.000 -1.548) 17.152 12.712 ( -0.829 0.000 2.464) 2.600 12.795 ( -14.155 0.000 -0.495) 14.164 12.970 ( -6.730 0.000 0.436) 6.744 18.238 ( 0.117 0.000 -3.041) 3.044 18.256 ( 0.450 0.000 -2.883) 2.918 19.753 ( 4.012 0.000 23.888) 24.223 20.147 ( -4.276 0.000 5.784) 7.193 20.301 ( 3.439 0.000 -3.096) 4.627 20.374 ( 3.436 0.000 -17.958) 18.284 20.710 ( -6.880 0.000 -4.978) 8.492 21.133 ( -11.758 0.000 1.083) 11.808 ======================= Grid point 327 (64/75) ======================= q-point: ( 0.38 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 5.262 0.000 12.197) 13.284 2.383 ( 5.562 0.000 12.776) 13.934 2.400 ( 4.520 0.000 1.921) 4.912 2.460 ( 5.697 0.000 3.728) 6.809 2.555 ( 3.557 0.000 -3.924) 5.296 2.579 ( 5.603 0.000 -10.242) 11.674 2.704 ( -1.837 0.000 -11.194) 11.344 2.840 ( -3.772 0.000 -3.282) 5.001 3.452 ( -2.522 0.000 5.106) 5.695 3.458 ( 2.071 0.000 1.453) 2.530 3.557 ( 0.328 0.000 -1.858) 1.886 3.675 ( 5.091 0.000 2.625) 5.728 3.723 ( 16.794 0.000 2.719) 17.013 3.771 ( -11.000 0.000 -2.860) 11.366 4.095 ( -5.478 0.000 1.341) 5.639 4.386 ( 1.633 0.000 1.222) 2.039 4.471 ( -2.564 0.000 4.424) 5.113 4.587 ( -17.645 0.000 -0.738) 17.660 5.031 ( 16.036 0.000 5.404) 16.923 5.153 ( -0.718 0.000 10.039) 10.064 5.285 ( 12.809 0.000 3.446) 13.264 5.445 ( 7.578 0.000 -6.793) 10.177 5.515 ( 6.891 0.000 -9.670) 11.875 6.132 ( -14.859 0.000 5.375) 15.801 6.243 ( 11.227 0.000 -5.057) 12.314 6.335 ( 1.165 0.000 2.470) 2.731 6.502 ( -3.383 0.000 7.486) 8.215 6.724 ( -2.954 0.000 4.723) 5.570 6.765 ( -5.032 0.000 8.177) 9.601 6.831 ( -10.203 0.000 -3.161) 10.682 7.553 ( 19.913 0.000 7.103) 21.142 7.976 ( 4.616 0.000 -2.051) 5.051 8.243 ( -9.239 0.000 5.657) 10.834 8.350 ( -8.011 0.000 4.142) 9.018 8.696 ( 3.442 0.000 -13.693) 14.119 8.766 ( -2.123 0.000 -18.226) 18.349 9.746 ( 5.465 0.000 -3.685) 6.591 9.901 ( -5.250 0.000 -5.890) 7.890 11.100 ( 19.049 0.000 0.553) 19.057 11.361 ( 20.921 0.000 1.626) 20.984 11.574 ( -4.059 0.000 4.828) 6.307 11.666 ( -11.105 0.000 7.777) 13.558 11.825 ( -5.751 0.000 -8.455) 10.226 12.398 ( -21.705 0.000 -3.343) 21.961 12.762 ( 1.506 0.000 3.003) 3.359 12.854 ( -4.674 0.000 1.148) 4.812 18.244 ( 0.402 0.000 -3.015) 3.041 18.260 ( -0.129 0.000 -2.870) 2.873 19.842 ( 5.070 0.000 21.391) 21.984 20.052 ( -5.347 0.000 11.797) 12.952 20.377 ( 4.285 0.000 -9.098) 10.057 20.474 ( 7.175 0.000 -9.240) 11.698 20.578 ( -6.381 0.000 -8.754) 10.833 20.889 ( -12.902 0.000 -0.079) 12.902 ======================= Grid point 328 (65/75) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -3.044 0.000 11.116) 11.525 2.377 ( 3.044 0.000 11.116) 11.525 2.486 ( -3.298 0.000 3.251) 4.631 2.486 ( 3.298 0.000 3.251) 4.631 2.636 ( -1.237 0.000 -6.535) 6.651 2.636 ( 1.237 0.000 -6.535) 6.651 2.742 ( -5.245 0.000 -7.129) 8.850 2.742 ( 5.245 0.000 -7.129) 8.850 3.458 ( -3.731 0.000 5.565) 6.700 3.458 ( 3.731 0.000 5.565) 6.700 3.544 ( -1.400 0.000 -3.212) 3.504 3.544 ( 1.400 0.000 -3.212) 3.504 3.904 ( -9.071 0.000 2.015) 9.293 3.904 ( 9.071 0.000 2.015) 9.293 4.171 ( -21.206 0.000 -0.308) 21.208 4.171 ( 21.206 0.000 -0.308) 21.208 4.439 ( -3.174 0.000 1.996) 3.749 4.439 ( 3.174 0.000 1.996) 3.749 5.131 ( -1.417 0.000 7.928) 8.054 5.131 ( 1.417 0.000 7.928) 8.054 5.560 ( -2.683 0.000 -8.265) 8.689 5.560 ( 2.683 0.000 -8.265) 8.689 5.731 ( -24.993 0.000 5.883) 25.676 5.731 ( 24.993 0.000 5.883) 25.676 6.342 ( -0.093 0.000 1.422) 1.425 6.342 ( 0.093 0.000 1.422) 1.425 6.588 ( -11.436 0.000 -0.146) 11.437 6.588 ( 11.436 0.000 -0.146) 11.437 6.703 ( -0.731 0.000 4.767) 4.823 6.703 ( 0.731 0.000 4.767) 4.823 7.952 ( -18.588 0.000 15.032) 23.906 7.952 ( 18.588 0.000 15.032) 23.906 8.162 ( -12.026 0.000 -5.577) 13.256 8.162 ( 12.026 0.000 -5.577) 13.256 8.745 ( -1.201 0.000 -16.945) 16.988 8.745 ( 1.201 0.000 -16.945) 16.988 9.821 ( -3.207 0.000 -5.239) 6.143 9.821 ( 3.207 0.000 -5.239) 6.143 11.434 ( -13.877 0.000 2.255) 14.059 11.434 ( 13.877 0.000 2.255) 14.059 11.544 ( -0.953 0.000 6.075) 6.149 11.544 ( 0.953 0.000 6.075) 6.149 11.969 ( -20.646 0.000 -7.091) 21.829 11.969 ( 20.646 0.000 -7.091) 21.829 12.793 ( -1.946 0.000 2.244) 2.970 12.793 ( 1.946 0.000 2.244) 2.970 18.253 ( -0.491 0.000 -2.936) 2.977 18.253 ( 0.491 0.000 -2.936) 2.977 19.945 ( -5.523 0.000 17.327) 18.186 19.945 ( 5.523 0.000 17.327) 18.186 20.467 ( -5.106 0.000 -11.139) 12.253 20.467 ( 5.106 0.000 -11.139) 12.253 20.653 ( -11.028 0.000 -2.982) 11.424 20.653 ( 11.028 0.000 -2.982) 11.424 ======================= Grid point 334 (66/75) ======================= q-point: ( 0.12 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 2.330 2.330 11.287) 11.758 2.140 ( 6.312 6.312 16.124) 18.430 2.254 ( 4.996 4.996 4.567) 8.413 2.327 ( 1.548 1.548 -1.016) 2.413 2.408 ( 4.416 4.416 -10.894) 12.557 2.468 ( 6.941 6.941 -10.961) 14.714 2.801 ( -0.824 -0.824 -3.145) 3.354 2.866 ( 1.924 1.924 -2.872) 3.956 3.204 ( 2.799 2.799 4.617) 6.081 3.349 ( -5.020 -5.020 -1.469) 7.249 3.410 ( -2.123 -2.123 0.823) 3.113 3.722 ( 6.354 6.354 2.712) 9.386 3.864 ( -11.675 -11.675 2.516) 16.702 4.139 ( 3.675 3.675 5.639) 7.668 4.156 ( 13.468 13.468 1.095) 19.077 4.344 ( -2.385 -2.385 5.797) 6.707 4.470 ( -1.497 -1.497 -2.612) 3.362 4.485 ( 0.177 0.177 -0.852) 0.888 4.896 ( 2.349 2.349 3.407) 4.759 4.999 ( -4.266 -4.266 -0.392) 6.046 5.244 ( -0.561 -0.561 3.152) 3.250 5.272 ( -1.140 -1.140 -0.609) 1.724 5.488 ( 2.545 2.545 -7.134) 7.991 5.575 ( 7.415 7.415 -0.420) 10.495 6.055 ( 19.786 19.786 -4.603) 28.358 6.295 ( 4.178 4.178 -3.594) 6.916 6.592 ( -3.155 -3.155 -0.092) 4.463 6.765 ( 3.924 3.924 1.903) 5.867 6.910 ( -3.844 -3.844 16.061) 16.956 6.936 ( -0.869 -0.869 15.232) 15.281 7.589 ( -15.697 -15.697 1.298) 22.237 8.086 ( -6.091 -6.091 -7.245) 11.256 8.206 ( 1.527 1.527 -13.142) 13.318 8.655 ( -1.456 -1.456 8.233) 8.487 8.671 ( -3.213 -3.213 -5.674) 7.269 8.887 ( -0.255 -0.255 -8.500) 8.508 9.453 ( 9.553 9.553 -1.956) 13.650 10.071 ( -3.316 -3.316 -5.833) 7.485 10.559 ( 8.459 8.459 -0.477) 11.972 10.663 ( 12.156 12.156 0.967) 17.219 11.730 ( -3.379 -3.379 4.385) 6.485 11.778 ( 1.268 1.268 0.927) 2.019 12.252 ( -11.510 -11.510 0.405) 16.283 12.701 ( 1.301 1.301 3.007) 3.525 12.947 ( -9.334 -9.334 0.293) 13.203 13.051 ( -3.784 -3.784 -0.463) 5.372 18.239 ( 0.005 0.005 -2.984) 2.984 18.248 ( 0.329 0.329 -2.963) 2.999 19.713 ( 2.221 2.221 24.797) 24.995 20.220 ( -0.688 -0.688 -0.599) 1.142 20.236 ( 0.079 0.079 2.771) 2.773 20.339 ( 1.088 1.088 -21.016) 21.073 20.786 ( -4.091 -4.091 -3.334) 6.678 21.256 ( -6.536 -6.536 1.062) 9.304 ======================= Grid point 335 (67/75) ======================= q-point: ( 0.25 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 9.225 -0.964 9.861) 13.538 2.262 ( 6.302 3.949 11.542) 13.730 2.339 ( 3.238 1.587 2.753) 4.536 2.399 ( 6.119 4.874 1.157) 7.908 2.492 ( 3.377 2.100 -6.610) 7.714 2.607 ( 6.233 8.684 -6.971) 12.762 2.770 ( -2.525 0.915 -5.676) 6.279 2.902 ( 0.929 2.826 -2.814) 4.095 3.310 ( 1.084 -7.745 -1.246) 7.919 3.360 ( 11.135 4.834 2.744) 12.445 3.380 ( 1.803 -3.534 0.468) 3.995 3.615 ( -10.249 -8.665 2.319) 13.620 3.829 ( 3.511 13.552 0.754) 14.020 4.154 ( -13.058 4.784 4.657) 14.665 4.225 ( 1.536 7.277 4.970) 8.945 4.349 ( -0.254 -3.667 0.630) 3.729 4.487 ( 0.042 0.345 1.374) 1.417 4.626 ( 22.856 8.289 1.858) 24.384 4.848 ( -9.814 -2.577 0.308) 10.152 5.044 ( 8.417 -7.137 4.918) 12.082 5.234 ( -1.758 -0.660 1.636) 2.491 5.247 ( 1.166 -1.900 -1.073) 2.474 5.498 ( 2.946 7.585 -7.050) 10.766 5.834 ( 13.661 -7.939 -2.204) 15.953 6.338 ( 7.374 7.333 -0.180) 10.401 6.350 ( -0.673 5.941 0.106) 5.980 6.511 ( -4.431 -6.323 3.461) 8.461 6.779 ( -4.292 -0.777 5.879) 7.320 6.819 ( -5.336 -4.522 11.256) 13.252 7.044 ( 2.191 14.260 4.057) 14.987 7.320 ( 1.338 -8.292 2.018) 8.638 7.929 ( -7.570 -8.287 -1.992) 11.399 8.247 ( 1.556 -1.442 -9.377) 9.614 8.568 ( -6.491 1.095 14.218) 15.668 8.667 ( 2.272 1.898 -10.672) 11.075 8.873 ( -1.818 5.236 -16.526) 17.431 9.638 ( 8.552 4.546 -2.581) 10.023 9.986 ( -5.159 -2.561 -5.932) 8.268 10.789 ( 14.781 4.741 -0.634) 15.536 10.976 ( 19.143 5.621 0.646) 19.962 11.642 ( -5.224 -3.008 4.541) 7.547 11.780 ( -2.564 -1.429 3.937) 4.911 11.978 ( -14.501 -7.713 -2.262) 16.580 12.686 ( -14.673 -7.151 -0.300) 16.326 12.740 ( -0.077 -0.925 2.276) 2.458 12.953 ( -5.680 -1.823 -0.808) 6.020 18.239 ( 0.052 0.012 -2.988) 2.989 18.255 ( 0.286 -0.107 -2.894) 2.910 19.774 ( 3.934 2.107 23.619) 24.037 20.162 ( -4.200 1.537 5.096) 6.780 20.281 ( 3.491 -2.067 1.100) 4.204 20.373 ( 2.463 -0.047 -17.999) 18.166 20.686 ( -5.633 -2.197 -7.188) 9.393 21.084 ( -10.754 -4.916 0.687) 11.844 ======================= Grid point 336 (68/75) ======================= q-point: ( 0.38 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 6.967 -1.883 10.510) 12.749 2.376 ( 3.460 -0.040 10.853) 11.391 2.420 ( 6.794 2.657 2.918) 7.857 2.490 ( 2.552 3.072 -1.787) 4.375 2.566 ( 5.208 3.461 -1.191) 6.366 2.686 ( -0.212 4.505 -5.711) 7.277 2.725 ( 0.120 4.520 -9.803) 10.795 2.875 ( -3.833 3.454 -3.556) 6.266 3.356 ( 2.647 -9.303 -0.076) 9.673 3.369 ( 0.395 -7.245 1.691) 7.451 3.476 ( -1.592 -2.860 -0.783) 3.366 3.717 ( 15.288 5.247 3.622) 16.564 3.856 ( -10.077 6.356 1.851) 12.057 3.914 ( 4.546 12.535 0.490) 13.343 4.188 ( -5.349 6.067 0.212) 8.091 4.382 ( 3.594 1.343 4.047) 5.576 4.481 ( -1.059 1.498 3.375) 3.841 4.583 ( -16.910 0.405 -0.552) 16.924 5.032 ( 11.038 -0.369 6.287) 12.709 5.147 ( -0.213 -0.709 9.443) 9.472 5.299 ( 14.723 -1.431 1.489) 14.867 5.357 ( 10.910 -2.690 -3.045) 11.642 5.572 ( 3.043 3.336 -9.270) 10.311 6.076 ( 10.547 -11.201 -2.446) 15.579 6.212 ( -13.106 6.197 5.047) 15.350 6.390 ( 0.051 2.449 2.720) 3.660 6.444 ( -1.986 -3.773 6.364) 7.660 6.674 ( -7.773 -4.976 5.297) 10.641 6.706 ( -5.113 -4.582 5.490) 8.791 6.810 ( -13.091 -5.626 -3.698) 14.721 7.680 ( 18.355 8.559 14.229) 24.751 7.931 ( 11.666 0.442 -7.426) 13.836 8.190 ( -8.798 -5.901 2.476) 10.879 8.455 ( -5.188 7.881 10.020) 13.763 8.726 ( 2.941 2.701 -14.725) 15.257 8.812 ( -3.663 6.144 -21.710) 22.858 9.763 ( 4.257 1.514 -3.967) 6.012 9.889 ( -4.359 -1.032 -5.898) 7.406 11.107 ( 17.231 0.704 0.196) 17.247 11.363 ( 18.959 0.366 1.723) 19.041 11.547 ( -3.932 -2.613 4.814) 6.743 11.626 ( -10.678 -4.097 7.489) 13.670 11.786 ( -5.703 -3.873 -7.369) 10.091 12.323 ( -20.843 -7.567 -2.257) 22.288 12.768 ( 1.585 0.563 1.793) 2.459 12.856 ( -3.955 0.126 -0.148) 3.960 18.242 ( 0.313 -0.122 -2.972) 2.991 18.256 ( -0.161 -0.301 -2.867) 2.887 19.861 ( 4.972 1.928 21.222) 21.882 20.068 ( -5.295 1.650 11.583) 12.842 20.359 ( 4.195 -2.064 -4.008) 6.158 20.435 ( 3.477 -3.133 -8.246) 9.481 20.592 ( -2.910 0.919 -12.729) 13.090 20.861 ( -11.688 -2.757 -1.328) 12.082 ======================= Grid point 337 (69/75) ======================= q-point: (-0.50 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( -2.916 -1.189 10.222) 10.696 2.367 ( 2.916 -1.189 10.222) 10.696 2.529 ( -2.068 4.288 2.793) 5.519 2.529 ( 2.068 4.288 2.793) 5.519 2.642 ( -4.542 1.472 -4.861) 6.813 2.642 ( 4.542 1.472 -4.861) 6.813 2.774 ( -5.389 3.151 -7.393) 9.676 2.774 ( 5.389 3.151 -7.393) 9.676 3.384 ( -0.274 -7.971 1.321) 8.085 3.384 ( 0.274 -7.971 1.321) 8.085 3.558 ( -10.002 3.204 -0.163) 10.504 3.558 ( 10.002 3.204 -0.163) 10.504 4.017 ( -4.435 7.624 4.963) 10.120 4.017 ( 4.435 7.624 4.963) 10.120 4.214 ( -18.027 4.783 -3.429) 18.963 4.214 ( 18.027 4.783 -3.429) 18.963 4.449 ( -2.777 2.109 3.723) 5.101 4.449 ( 2.777 2.109 3.723) 5.101 5.117 ( -2.005 -1.382 7.742) 8.116 5.117 ( 2.005 -1.382 7.742) 8.116 5.500 ( -5.546 -5.299 -5.614) 9.505 5.500 ( 5.546 -5.299 -5.614) 9.505 5.810 ( -23.296 6.825 6.860) 25.225 5.810 ( 23.296 6.825 6.860) 25.225 6.314 ( -9.472 -3.976 -3.558) 10.872 6.314 ( 9.472 -3.976 -3.558) 10.872 6.482 ( -7.127 -6.750 4.364) 10.742 6.482 ( 7.127 -6.750 4.364) 10.742 6.674 ( -2.070 -3.366 2.783) 4.833 6.674 ( 2.070 -3.366 2.783) 4.833 7.955 ( -13.331 -5.421 12.374) 18.980 7.955 ( 13.331 -5.421 12.374) 18.980 8.265 ( -15.751 13.609 -0.804) 20.832 8.265 ( 15.751 13.609 -0.804) 20.832 8.765 ( -1.486 2.540 -19.481) 19.702 8.765 ( 1.486 2.540 -19.481) 19.702 9.823 ( -2.708 0.223 -5.333) 5.986 9.823 ( 2.708 0.223 -5.333) 5.986 11.415 ( -12.994 -1.968 2.730) 13.423 11.415 ( 12.994 -1.968 2.730) 13.423 11.520 ( -0.975 -2.333 4.953) 5.561 11.520 ( 0.975 -2.333 4.953) 5.561 11.915 ( -19.457 -5.354 -5.611) 20.946 11.915 ( 19.457 -5.354 -5.611) 20.946 12.801 ( -1.988 0.711 0.921) 2.304 12.801 ( 1.988 0.711 0.921) 2.304 18.250 ( -0.430 -0.266 -2.913) 2.957 18.250 ( 0.430 -0.266 -2.913) 2.957 19.963 ( -5.445 1.757 17.226) 18.152 19.963 ( 5.445 1.757 17.226) 18.152 20.434 ( -3.239 -3.172 -6.841) 8.207 20.434 ( 3.239 -3.172 -6.841) 8.207 20.655 ( -8.711 0.099 -6.950) 11.145 20.655 ( 8.711 0.099 -6.950) 11.145 ======================= Grid point 344 (70/75) ======================= q-point: ( 0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 5.017 5.017 8.259) 10.888 2.337 ( 3.526 3.526 11.256) 12.312 2.392 ( 4.220 4.220 2.751) 6.572 2.515 ( 6.748 6.748 -0.547) 9.558 2.525 ( 1.540 1.540 -6.260) 6.628 2.783 ( -0.085 -0.085 -3.583) 3.585 2.785 ( 8.215 8.215 -4.240) 12.367 2.967 ( 3.153 3.153 -3.956) 5.961 3.205 ( -2.631 -2.631 -2.412) 4.435 3.260 ( -5.201 -5.201 -0.821) 7.401 3.435 ( -7.078 -7.078 2.032) 10.214 3.601 ( 15.219 15.219 1.383) 21.567 4.038 ( 6.803 6.803 1.980) 9.822 4.126 ( -8.673 -8.673 3.602) 12.784 4.273 ( -3.599 -3.599 1.257) 5.243 4.375 ( 6.419 6.419 6.118) 10.948 4.523 ( 3.518 3.518 2.976) 5.797 4.813 ( 6.891 6.891 6.752) 11.856 4.883 ( -1.415 -1.415 0.511) 2.066 4.921 ( 6.433 6.433 -1.675) 9.250 5.204 ( -2.102 -2.102 1.382) 3.279 5.251 ( 2.806 2.806 5.846) 7.066 5.616 ( 4.748 4.748 -9.507) 11.639 5.758 ( -0.077 -0.077 -3.116) 3.118 6.393 ( -3.394 -3.394 5.276) 7.133 6.433 ( 1.856 1.856 2.416) 3.568 6.453 ( 0.828 0.828 6.561) 6.664 6.705 ( -5.950 -5.950 11.396) 14.166 6.725 ( -4.355 -4.355 5.437) 8.216 6.902 ( -15.827 -15.827 -7.916) 23.741 7.570 ( 8.900 8.900 13.963) 18.798 7.801 ( 8.765 8.765 -8.064) 14.788 8.192 ( -5.325 -5.325 -5.707) 9.449 8.552 ( -1.241 -1.241 11.263) 11.398 8.721 ( 3.501 3.501 -13.773) 14.636 8.995 ( 5.272 5.272 -17.038) 18.598 9.732 ( 4.328 4.328 -3.448) 7.025 9.924 ( -3.329 -3.329 -5.929) 7.570 10.921 ( 8.863 8.863 -1.358) 12.607 11.139 ( 11.111 11.111 1.185) 15.759 11.565 ( -4.618 -4.618 4.646) 8.015 11.695 ( -8.240 -8.240 7.581) 13.903 11.818 ( -7.266 -7.266 -5.193) 11.513 12.453 ( -15.252 -15.252 -0.008) 21.569 12.755 ( 1.326 1.326 0.707) 2.004 12.906 ( -2.726 -2.726 -1.993) 4.339 18.239 ( -0.024 -0.024 -2.917) 2.918 18.253 ( -0.119 -0.119 -2.880) 2.885 19.831 ( 3.707 3.707 22.654) 23.253 20.193 ( -0.579 -0.579 -0.892) 1.211 20.234 ( -0.490 -0.490 13.985) 14.002 20.376 ( 0.332 0.332 -15.518) 15.525 20.636 ( -2.573 -2.573 -12.674) 13.186 20.954 ( -8.067 -8.067 -0.999) 11.452 ======================= Grid point 345 (71/75) ======================= q-point: ( 0.38 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 5.023 -0.207 7.614) 9.124 2.373 ( -0.382 -0.715 10.532) 10.563 2.517 ( 8.643 7.313 3.623) 11.887 2.565 ( 3.474 4.575 -5.743) 8.123 2.659 ( 7.381 5.423 -1.095) 9.225 2.746 ( -3.443 3.619 -4.142) 6.489 2.875 ( -0.493 8.779 -3.376) 9.418 2.967 ( -4.148 5.951 -4.452) 8.511 3.198 ( 1.452 -6.789 -2.153) 7.269 3.216 ( 0.627 -7.653 -1.641) 7.852 3.384 ( 4.002 -6.327 1.279) 7.595 3.866 ( -12.478 -0.729 2.820) 12.813 3.947 ( 14.488 11.020 3.432) 18.523 4.105 ( 1.801 5.485 -0.019) 5.773 4.201 ( -3.223 -3.199 -0.717) 4.598 4.486 ( 4.628 7.015 6.432) 10.583 4.584 ( 1.588 9.793 6.761) 12.006 4.662 ( -12.415 8.627 -1.165) 15.163 4.998 ( 6.729 -3.602 7.928) 11.005 5.120 ( 2.439 -2.146 3.641) 4.880 5.188 ( 5.606 -5.472 -6.309) 10.059 5.414 ( 11.060 4.343 16.532) 20.359 5.653 ( 1.309 3.517 -7.217) 8.135 5.876 ( 12.633 -5.915 -8.967) 16.583 6.278 ( -15.978 -5.235 14.304) 22.075 6.357 ( 0.317 -3.065 7.986) 8.560 6.459 ( -0.402 2.724 4.003) 4.859 6.574 ( -8.952 -4.692 7.624) 12.660 6.614 ( -6.222 -1.438 0.038) 6.386 6.694 ( -7.329 -2.357 -11.770) 14.064 7.546 ( 3.187 -16.309 8.594) 18.708 8.013 ( -12.677 -12.006 1.268) 17.506 8.251 ( 23.528 23.507 2.300) 33.338 8.560 ( 1.575 3.229 5.785) 6.810 8.788 ( 3.488 4.117 -18.751) 19.512 9.021 ( -3.174 13.109 -17.881) 22.398 9.791 ( 1.978 1.081 -4.816) 5.317 9.871 ( -2.225 -0.671 -5.641) 6.101 11.128 ( 12.089 1.534 -0.502) 12.196 11.388 ( 13.182 2.551 1.721) 13.536 11.481 ( -3.572 -3.915 4.751) 7.118 11.519 ( -8.069 -6.425 6.769) 12.338 11.679 ( -6.863 -7.139 -5.330) 11.246 12.123 ( -18.093 -12.363 -0.671) 21.924 12.784 ( 1.609 1.059 -0.813) 2.091 12.857 ( -2.228 -0.020 -1.971) 2.975 18.239 ( 0.139 -0.158 -2.887) 2.895 18.249 ( -0.247 -0.369 -2.848) 2.883 19.913 ( 4.713 3.391 20.583) 21.386 20.114 ( -5.233 3.074 10.700) 12.302 20.290 ( 3.916 -4.904 7.634) 9.882 20.380 ( -0.202 -2.535 -8.709) 9.072 20.605 ( -0.096 0.430 -17.373) 17.379 20.790 ( -8.379 -4.322 -5.273) 10.802 ======================= Grid point 346 (72/75) ======================= q-point: (-0.50 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( -3.230 -2.000 8.190) 9.028 2.334 ( 3.230 -2.000 8.190) 9.028 2.639 ( -2.541 6.322 -1.100) 6.901 2.639 ( 2.541 6.322 -1.100) 6.901 2.718 ( -4.520 6.656 1.357) 8.160 2.718 ( 4.520 6.656 1.357) 8.160 2.856 ( -4.717 5.031 -7.405) 10.119 2.856 ( 4.717 5.031 -7.405) 10.119 3.227 ( -0.498 -7.316 -1.567) 7.498 3.227 ( 0.498 -7.316 -1.567) 7.498 3.576 ( -13.948 -2.882 1.376) 14.309 3.576 ( 13.948 -2.882 1.376) 14.309 4.111 ( -2.575 1.053 3.439) 4.423 4.111 ( 2.575 1.053 3.439) 4.423 4.340 ( -16.226 9.082 -1.333) 18.643 4.340 ( 16.226 9.082 -1.333) 18.643 4.584 ( -2.085 11.408 5.079) 12.660 4.584 ( 2.085 11.408 5.079) 12.660 5.082 ( -3.033 -2.005 7.230) 8.092 5.082 ( 3.033 -2.005 7.230) 8.092 5.381 ( -9.899 -6.472 -4.276) 12.576 5.381 ( 9.899 -6.472 -4.276) 12.576 5.886 ( -16.997 -3.846 18.670) 25.540 5.886 ( 16.997 -3.846 18.670) 25.540 6.261 ( -18.638 5.297 -16.762) 25.620 6.261 ( 18.638 5.297 -16.762) 25.620 6.407 ( -3.668 -2.751 9.189) 10.269 6.407 ( 3.668 -2.751 9.189) 10.269 6.594 ( -2.984 -3.771 1.969) 5.197 6.594 ( 2.984 -3.771 1.969) 5.197 7.740 ( -14.141 -15.474 4.871) 21.521 7.740 ( 14.141 -15.474 4.871) 21.521 8.548 ( -5.766 10.552 8.604) 14.786 8.548 ( 5.766 10.552 8.604) 14.786 8.892 ( -8.015 12.474 -23.305) 27.622 8.892 ( 8.015 12.474 -23.305) 27.622 9.829 ( -2.143 0.358 -5.490) 5.904 9.829 ( 2.143 0.358 -5.490) 5.904 11.361 ( -10.471 -3.427 3.411) 11.533 11.361 ( 10.471 -3.427 3.411) 11.533 11.461 ( -1.875 -3.506 2.372) 4.630 11.461 ( 1.875 -3.506 2.372) 4.630 11.779 ( -16.339 -7.990 -2.529) 18.363 11.779 ( 16.339 -7.990 -2.529) 18.363 12.818 ( -1.893 0.969 -1.558) 2.636 12.818 ( 1.893 0.969 -1.558) 2.636 18.244 ( -0.299 -0.329 -2.858) 2.892 18.244 ( 0.299 -0.329 -2.858) 2.892 20.011 ( -5.285 3.137 16.885) 17.969 20.011 ( 5.285 3.137 16.885) 17.969 20.356 ( -2.469 -4.654 0.329) 5.279 20.356 ( 2.469 -4.654 0.329) 5.279 20.653 ( -5.149 -0.365 -13.254) 14.224 20.653 ( 5.149 -0.365 -13.254) 14.224 ======================= Grid point 354 (73/75) ======================= q-point: ( 0.38 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( 1.327 1.327 6.804) 7.058 2.344 ( -2.128 -2.128 8.329) 8.857 2.660 ( 5.080 5.080 -5.338) 8.950 2.698 ( 10.845 10.845 4.551) 15.998 2.769 ( 5.773 5.773 -3.996) 9.090 2.797 ( 0.685 0.685 -2.009) 2.230 3.017 ( 3.054 3.054 1.816) 4.685 3.051 ( -5.151 -5.151 -4.867) 8.761 3.098 ( 2.336 2.336 -4.956) 5.956 3.142 ( 0.410 0.410 -4.138) 4.178 3.270 ( -1.454 -1.454 2.728) 3.416 3.709 ( -12.259 -12.259 2.167) 17.472 4.089 ( -0.603 -0.603 2.311) 2.464 4.121 ( -3.662 -3.662 0.113) 5.180 4.284 ( 15.428 15.428 -0.577) 21.825 4.628 ( 5.742 5.742 12.029) 14.514 4.759 ( 6.262 6.262 7.279) 11.463 4.864 ( 1.659 1.659 -6.054) 6.492 4.902 ( 3.381 3.381 9.426) 10.569 5.095 ( 0.895 0.895 -6.157) 6.285 5.116 ( -2.442 -2.442 2.100) 4.042 5.517 ( 4.863 4.863 23.192) 24.191 5.524 ( -10.411 -10.411 -5.661) 15.775 5.940 ( -4.561 -4.561 15.077) 16.399 6.156 ( 8.808 8.808 -15.280) 19.714 6.313 ( -1.153 -1.153 10.030) 10.162 6.432 ( -6.673 -6.673 13.739) 16.668 6.508 ( 1.772 1.772 3.539) 4.337 6.589 ( -2.284 -2.284 3.859) 5.032 6.810 ( 3.676 3.676 -19.510) 20.191 7.228 ( -9.708 -9.708 7.022) 15.420 7.729 ( -16.917 -16.917 -0.035) 23.924 8.599 ( 8.836 8.836 8.591) 15.164 8.612 ( 2.466 2.466 0.987) 3.625 8.942 ( 13.198 13.198 -22.190) 28.996 9.219 ( 5.366 5.366 -13.443) 15.437 9.808 ( 1.013 1.013 -5.426) 5.612 9.860 ( -0.784 -0.784 -5.367) 5.480 11.179 ( 4.153 4.153 -0.857) 5.936 11.401 ( -5.199 -5.199 6.546) 9.845 11.408 ( -2.831 -2.831 4.791) 6.243 11.474 ( 5.707 5.707 1.000) 8.133 11.518 ( -8.436 -8.436 -4.441) 12.730 11.871 ( -13.037 -13.037 0.035) 18.437 12.808 ( 1.406 1.406 -2.719) 3.368 12.852 ( -0.567 -0.567 -2.999) 3.104 18.237 ( -0.033 -0.033 -2.827) 2.827 18.243 ( -0.291 -0.291 -2.815) 2.845 19.989 ( 4.366 4.366 19.128) 20.100 20.180 ( -0.108 -0.108 -1.065) 1.076 20.189 ( -1.488 -1.488 23.836) 23.929 20.328 ( -2.987 -2.987 -2.117) 4.725 20.615 ( 0.799 0.799 -19.560) 19.593 20.706 ( -4.011 -4.011 -11.696) 12.999 ======================= Grid point 355 (74/75) ======================= q-point: (-0.50 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( -2.089 -1.209 7.071) 7.472 2.301 ( 2.089 -1.209 7.071) 7.472 2.751 ( -3.954 5.077 -3.739) 7.442 2.751 ( 3.954 5.077 -3.739) 7.442 2.878 ( -2.577 6.967 2.373) 7.798 2.878 ( 2.577 6.967 2.373) 7.798 2.952 ( -5.234 5.219 -3.756) 8.291 2.952 ( 5.234 5.219 -3.756) 8.291 3.129 ( -1.365 -1.474 -3.276) 3.843 3.129 ( 1.365 -1.474 -3.276) 3.843 3.445 ( -13.793 -9.871 1.510) 17.028 3.445 ( 13.793 -9.871 1.510) 17.028 4.076 ( -0.600 -3.028 0.189) 3.093 4.076 ( 0.600 -3.028 0.189) 3.093 4.567 ( -11.908 12.142 6.430) 18.182 4.567 ( 11.908 12.142 6.430) 18.182 4.814 ( -1.173 11.075 2.349) 11.382 4.814 ( 1.173 11.075 2.349) 11.382 5.044 ( -4.284 -1.906 5.434) 7.178 5.044 ( 4.284 -1.906 5.434) 7.178 5.257 ( -13.449 -6.574 -5.736) 16.031 5.257 ( 13.449 -6.574 -5.736) 16.031 5.710 ( -12.337 -9.875 19.257) 24.911 5.710 ( 12.337 -9.875 19.257) 24.911 6.330 ( -3.220 -3.932 12.602) 13.588 6.330 ( 3.220 -3.932 12.602) 13.588 6.524 ( -13.207 12.623 -5.475) 19.072 6.524 ( 13.207 12.623 -5.475) 19.072 6.565 ( -10.258 5.703 -5.846) 13.112 6.565 ( 10.258 5.703 -5.846) 13.112 7.384 ( -17.400 -20.568 -0.062) 26.941 7.384 ( 17.400 -20.568 -0.062) 26.941 8.650 ( -0.912 2.037 1.491) 2.684 8.650 ( 0.912 2.037 1.491) 2.684 9.188 ( -8.600 14.127 -14.153) 21.768 9.188 ( 8.600 14.127 -14.153) 21.768 9.835 ( -1.601 0.253 -5.427) 5.663 9.835 ( 1.601 0.253 -5.427) 5.663 11.293 ( -6.903 -3.231 1.428) 7.754 11.293 ( 6.903 -3.231 1.428) 7.754 11.391 ( -2.033 -3.380 1.731) 4.308 11.391 ( 2.033 -3.380 1.731) 4.308 11.640 ( -10.397 -5.417 0.226) 11.726 11.640 ( 10.397 -5.417 0.226) 11.726 12.835 ( -1.213 0.667 -3.315) 3.593 12.835 ( 1.213 0.667 -3.315) 3.593 18.239 ( -0.159 -0.200 -2.803) 2.814 18.239 ( 0.159 -0.200 -2.803) 2.814 20.081 ( -5.096 4.025 16.379) 17.619 20.081 ( 5.096 4.025 16.379) 17.619 20.261 ( -3.851 -4.911 5.780) 8.506 20.261 ( 3.851 -4.911 5.780) 8.506 20.644 ( -2.314 -0.459 -17.710) 17.866 20.644 ( 2.314 -0.459 -17.710) 17.866 ======================= Grid point 368 (75/75) ======================= q-point: (-0.50 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.09e-04 3.09e-04 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( 0.000 0.000 6.801) 6.801 2.289 ( 0.000 0.000 6.801) 6.801 2.817 ( 0.000 0.000 -1.160) 1.160 2.817 ( 0.000 0.000 -1.160) 1.160 2.901 ( -0.000 -0.000 -9.794) 9.794 2.901 ( 0.000 0.000 -9.794) 9.794 3.046 ( -0.000 -0.000 7.706) 7.706 3.046 ( 0.000 0.000 7.706) 7.706 3.200 ( -0.000 -0.000 -6.794) 6.794 3.200 ( 0.000 0.000 -6.794) 6.794 3.255 ( -0.000 -0.000 3.189) 3.189 3.255 ( 0.000 0.000 3.189) 3.189 4.040 ( -0.000 -0.000 -0.366) 0.366 4.040 ( 0.000 0.000 -0.366) 0.366 4.707 ( -0.000 -0.000 13.318) 13.318 4.707 ( 0.000 0.000 13.318) 13.318 4.985 ( -0.000 -0.000 -7.946) 7.946 4.985 ( 0.000 0.000 -7.946) 7.946 4.997 ( 0.000 0.000 7.107) 7.107 4.997 ( 0.000 0.000 7.107) 7.107 5.152 ( 0.000 0.000 -5.852) 5.852 5.152 ( 0.000 0.000 -5.852) 5.852 5.603 ( -0.000 -0.000 20.883) 20.883 5.603 ( 0.000 0.000 20.883) 20.883 6.284 ( 0.000 0.000 13.598) 13.598 6.284 ( 0.000 0.000 13.598) 13.598 6.547 ( -0.000 -0.000 3.452) 3.452 6.547 ( 0.000 0.000 3.452) 3.452 6.893 ( -0.000 -0.000 -18.682) 18.682 6.893 ( 0.000 0.000 -18.682) 18.682 7.018 ( 0.000 0.000 4.231) 4.231 7.018 ( 0.000 0.000 4.231) 4.231 8.667 ( 0.000 0.000 -1.015) 1.015 8.667 ( 0.000 0.000 -1.015) 1.015 9.338 ( 0.000 0.000 -11.005) 11.005 9.338 ( 0.000 0.000 -11.005) 11.005 9.837 ( 0.000 0.000 -5.216) 5.216 9.837 ( 0.000 0.000 -5.216) 5.216 11.256 ( -0.000 -0.000 -1.473) 1.473 11.256 ( 0.000 0.000 -1.473) 1.473 11.353 ( 0.000 0.000 3.459) 3.459 11.353 ( 0.000 0.000 3.459) 3.459 11.587 ( 0.000 0.000 1.100) 1.100 11.587 ( 0.000 0.000 1.100) 1.100 12.841 ( 0.000 0.000 -3.890) 3.890 12.841 ( 0.000 0.000 -3.890) 3.890 18.237 ( 0.000 0.000 -2.780) 2.780 18.237 ( 0.000 0.000 -2.780) 2.780 20.155 ( -0.000 -0.000 25.047) 25.047 20.155 ( 0.000 0.000 25.047) 25.047 20.179 ( 0.000 0.000 -1.103) 1.103 20.179 ( 0.000 0.000 -1.103) 1.103 20.639 ( 0.000 0.000 -19.304) 19.304 20.639 ( 0.000 0.000 -19.304) 19.304 =================== 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 3/31104 10.0 3463.760 3463.760 3471.703 0.000 0.000 0.000 3/31104 20.0 407.057 407.057 429.250 0.000 -0.000 0.000 3/31104 30.0 105.262 105.262 124.936 0.000 -0.000 0.000 3/31104 40.0 46.885 46.885 59.190 0.000 -0.000 0.000 3/31104 50.0 27.563 27.563 35.769 0.000 -0.000 0.000 3/31104 60.0 18.922 18.922 24.863 0.000 -0.000 0.000 3/31104 70.0 14.264 14.264 18.861 0.000 -0.000 0.000 3/31104 80.0 11.422 11.422 15.160 0.000 -0.000 0.000 3/31104 90.0 9.530 9.530 12.685 0.000 -0.000 0.000 3/31104 100.0 8.189 8.189 10.927 0.000 -0.000 0.000 3/31104 110.0 7.191 7.191 9.620 0.000 -0.000 0.000 3/31104 120.0 6.421 6.421 8.613 0.000 -0.000 0.000 3/31104 130.0 5.809 5.809 7.816 0.000 -0.000 0.000 3/31104 140.0 5.310 5.310 7.169 0.000 -0.000 0.000 3/31104 150.0 4.896 4.896 6.634 0.000 -0.000 0.000 3/31104 160.0 4.545 4.545 6.185 0.000 -0.000 0.000 3/31104 170.0 4.245 4.245 5.802 0.000 -0.000 0.000 3/31104 180.0 3.985 3.985 5.471 0.000 -0.000 0.000 3/31104 190.0 3.756 3.756 5.182 0.000 -0.000 0.000 3/31104 200.0 3.554 3.554 4.928 0.000 -0.000 0.000 3/31104 210.0 3.374 3.374 4.701 0.000 -0.000 0.000 3/31104 220.0 3.212 3.212 4.498 0.000 -0.000 0.000 3/31104 230.0 3.066 3.066 4.315 0.000 -0.000 0.000 3/31104 240.0 2.933 2.933 4.148 0.000 -0.000 0.000 3/31104 250.0 2.812 2.812 3.995 0.000 -0.000 0.000 3/31104 260.0 2.701 2.701 3.854 0.000 -0.000 0.000 3/31104 270.0 2.598 2.598 3.725 0.000 -0.000 0.000 3/31104 280.0 2.504 2.504 3.604 0.000 -0.000 0.000 3/31104 290.0 2.416 2.416 3.492 0.000 -0.000 0.000 3/31104 300.0 2.334 2.334 3.387 0.000 -0.000 0.000 3/31104 310.0 2.258 2.258 3.289 0.000 -0.000 0.000 3/31104 320.0 2.187 2.187 3.197 0.000 -0.000 0.000 3/31104 330.0 2.120 2.120 3.110 0.000 -0.000 0.000 3/31104 340.0 2.058 2.058 3.028 0.000 -0.000 0.000 3/31104 350.0 1.998 1.998 2.950 0.000 -0.000 0.000 3/31104 360.0 1.943 1.943 2.876 0.000 -0.000 0.000 3/31104 370.0 1.890 1.890 2.806 0.000 -0.000 0.000 3/31104 380.0 1.840 1.840 2.739 0.000 -0.000 0.000 3/31104 390.0 1.793 1.793 2.676 0.000 -0.000 0.000 3/31104 400.0 1.748 1.748 2.615 0.000 -0.000 0.000 3/31104 410.0 1.706 1.706 2.557 0.000 -0.000 0.000 3/31104 420.0 1.665 1.665 2.502 0.000 -0.000 0.000 3/31104 430.0 1.627 1.627 2.449 0.000 -0.000 0.000 3/31104 440.0 1.590 1.590 2.398 0.000 -0.000 0.000 3/31104 450.0 1.555 1.555 2.350 0.000 -0.000 0.000 3/31104 460.0 1.521 1.521 2.303 0.000 -0.000 0.000 3/31104 470.0 1.489 1.489 2.258 0.000 -0.000 0.000 3/31104 480.0 1.458 1.458 2.214 0.000 -0.000 0.000 3/31104 490.0 1.428 1.428 2.173 0.000 -0.000 0.000 3/31104 500.0 1.400 1.400 2.133 0.000 -0.000 0.000 3/31104 510.0 1.372 1.372 2.094 0.000 -0.000 0.000 3/31104 520.0 1.346 1.346 2.057 0.000 -0.000 0.000 3/31104 530.0 1.321 1.321 2.020 0.000 -0.000 0.000 3/31104 540.0 1.296 1.296 1.986 0.000 -0.000 0.000 3/31104 550.0 1.273 1.273 1.952 0.000 -0.000 0.000 3/31104 560.0 1.250 1.250 1.919 0.000 -0.000 0.000 3/31104 570.0 1.228 1.228 1.888 0.000 -0.000 0.000 3/31104 580.0 1.207 1.207 1.857 0.000 -0.000 0.000 3/31104 590.0 1.187 1.187 1.828 0.000 -0.000 0.000 3/31104 600.0 1.167 1.167 1.799 0.000 -0.000 0.000 3/31104 610.0 1.148 1.148 1.771 0.000 -0.000 0.000 3/31104 620.0 1.130 1.130 1.745 0.000 -0.000 0.000 3/31104 630.0 1.112 1.112 1.718 0.000 -0.000 0.000 3/31104 640.0 1.095 1.095 1.693 0.000 -0.000 0.000 3/31104 650.0 1.078 1.078 1.668 0.000 -0.000 0.000 3/31104 660.0 1.062 1.062 1.644 0.000 -0.000 0.000 3/31104 670.0 1.046 1.046 1.621 0.000 -0.000 0.000 3/31104 680.0 1.031 1.031 1.598 0.000 -0.000 0.000 3/31104 690.0 1.016 1.016 1.576 0.000 -0.000 0.000 3/31104 700.0 1.001 1.001 1.555 0.000 -0.000 0.000 3/31104 710.0 0.987 0.987 1.534 0.000 -0.000 0.000 3/31104 720.0 0.974 0.974 1.514 0.000 -0.000 0.000 3/31104 730.0 0.960 0.960 1.494 0.000 -0.000 0.000 3/31104 740.0 0.947 0.947 1.475 0.000 -0.000 0.000 3/31104 750.0 0.935 0.935 1.456 0.000 -0.000 0.000 3/31104 760.0 0.923 0.923 1.437 0.000 -0.000 0.000 3/31104 770.0 0.911 0.911 1.420 0.000 -0.000 0.000 3/31104 780.0 0.899 0.899 1.402 0.000 -0.000 0.000 3/31104 790.0 0.888 0.888 1.385 0.000 -0.000 0.000 3/31104 800.0 0.877 0.877 1.368 0.000 -0.000 0.000 3/31104 810.0 0.866 0.866 1.352 0.000 -0.000 0.000 3/31104 820.0 0.855 0.855 1.336 0.000 -0.000 0.000 3/31104 830.0 0.845 0.845 1.321 0.000 -0.000 0.000 3/31104 840.0 0.835 0.835 1.306 0.000 -0.000 0.000 3/31104 850.0 0.825 0.825 1.291 0.000 -0.000 0.000 3/31104 860.0 0.816 0.816 1.276 0.000 -0.000 0.000 3/31104 870.0 0.806 0.806 1.262 0.000 -0.000 0.000 3/31104 880.0 0.797 0.797 1.248 0.000 -0.000 0.000 3/31104 890.0 0.788 0.788 1.235 0.000 -0.000 0.000 3/31104 900.0 0.780 0.780 1.221 0.000 -0.000 0.000 3/31104 910.0 0.771 0.771 1.208 0.000 -0.000 0.000 3/31104 920.0 0.763 0.763 1.196 0.000 -0.000 0.000 3/31104 930.0 0.754 0.754 1.183 0.000 -0.000 0.000 3/31104 940.0 0.746 0.746 1.171 0.000 -0.000 0.000 3/31104 950.0 0.739 0.739 1.159 0.000 -0.000 0.000 3/31104 960.0 0.731 0.731 1.147 0.000 -0.000 0.000 3/31104 970.0 0.723 0.723 1.136 0.000 -0.000 0.000 3/31104 980.0 0.716 0.716 1.124 0.000 -0.000 0.000 3/31104 990.0 0.709 0.709 1.113 0.000 -0.000 0.000 3/31104 1000.0 0.702 0.702 1.102 0.000 -0.000 0.000 3/31104 Thermal conductivity related properties were written into "kappa-m889.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:35:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|