----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:19:34]------------------------- 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/nmm (129) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.816140220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.816140220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.020251300000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.39518045163146 15.999 2 O 0.50000000000000 0.00000000000000 0.60481954836854 15.999 *3 O 0.30933409852051 0.50000000000000 0.79980117685759 15.999 4 O 0.69066590147949 0.50000000000000 0.79980117685759 15.999 5 O 0.00000000000000 0.19066590147949 0.79980117685759 15.999 6 O 0.00000000000000 0.80933409852051 0.79980117685759 15.999 7 O 0.50000000000000 0.30933409852051 0.20019882314241 15.999 8 O 0.19066590147949 0.00000000000000 0.20019882314241 15.999 9 O 0.50000000000000 0.69066590147949 0.20019882314241 15.999 10 O 0.80933409852051 0.00000000000000 0.20019882314241 15.999 *11 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 12 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 *13 Cd 0.00000000000000 0.50000000000000 0.96881621551381 112.411 14 Cd 0.50000000000000 0.00000000000000 0.03118378448619 112.411 *15 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 16 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 17 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 18 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.816140220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.816140220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.020251300000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.39518045163146 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.60481954836854 15.999 > 2 *3 O 0.30933409852051 0.50000000000000 0.79980117685759 15.999 > 3 4 O 0.69066590147949 0.50000000000000 0.79980117685759 15.999 > 4 5 O 0.00000000000000 0.19066590147949 0.79980117685759 15.999 > 5 6 O 0.00000000000000 0.80933409852051 0.79980117685759 15.999 > 6 7 O 0.50000000000000 0.30933409852051 0.20019882314241 15.999 > 7 8 O 0.19066590147949 0.00000000000000 0.20019882314241 15.999 > 8 9 O 0.50000000000000 0.69066590147949 0.20019882314241 15.999 > 9 10 O 0.80933409852051 0.00000000000000 0.20019882314241 15.999 > 10 *11 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 11 12 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 12 *13 Cd 0.00000000000000 0.50000000000000 0.96881621551381 112.411 > 13 14 Cd 0.50000000000000 0.00000000000000 0.03118378448619 112.411 > 14 *15 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 15 16 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 16 17 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 17 18 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.632280440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.632280440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.040502600000000 Atomic positions (fractional): *1 O 0.00000000000000 0.25000000000000 0.19759022581573 15.999 > 1 2 O 0.50000000000000 0.25000000000000 0.19759022581573 15.999 > 1 3 O 0.00000000000000 0.75000000000000 0.19759022581573 15.999 > 1 4 O 0.50000000000000 0.75000000000000 0.19759022581573 15.999 > 1 5 O 0.00000000000000 0.25000000000000 0.69759022581573 15.999 > 1 6 O 0.50000000000000 0.25000000000000 0.69759022581573 15.999 > 1 7 O 0.00000000000000 0.75000000000000 0.69759022581573 15.999 > 1 8 O 0.50000000000000 0.75000000000000 0.69759022581573 15.999 > 1 9 O 0.25000000000000 0.00000000000000 0.30240977418427 15.999 > 2 10 O 0.75000000000000 0.00000000000000 0.30240977418427 15.999 > 2 11 O 0.25000000000000 0.50000000000000 0.30240977418427 15.999 > 2 12 O 0.75000000000000 0.50000000000000 0.30240977418427 15.999 > 2 13 O 0.25000000000000 0.00000000000000 0.80240977418427 15.999 > 2 14 O 0.75000000000000 0.00000000000000 0.80240977418427 15.999 > 2 15 O 0.25000000000000 0.50000000000000 0.80240977418427 15.999 > 2 16 O 0.75000000000000 0.50000000000000 0.80240977418427 15.999 > 2 *17 O 0.15466704926025 0.25000000000000 0.39990058842880 15.999 > 3 18 O 0.65466704926025 0.25000000000000 0.39990058842880 15.999 > 3 19 O 0.15466704926025 0.75000000000000 0.39990058842880 15.999 > 3 20 O 0.65466704926025 0.75000000000000 0.39990058842880 15.999 > 3 21 O 0.15466704926025 0.25000000000000 0.89990058842879 15.999 > 3 22 O 0.65466704926025 0.25000000000000 0.89990058842879 15.999 > 3 23 O 0.15466704926025 0.75000000000000 0.89990058842879 15.999 > 3 24 O 0.65466704926025 0.75000000000000 0.89990058842879 15.999 > 3 25 O 0.34533295073975 0.25000000000000 0.39990058842880 15.999 > 4 26 O 0.84533295073975 0.25000000000000 0.39990058842880 15.999 > 4 27 O 0.34533295073975 0.75000000000000 0.39990058842880 15.999 > 4 28 O 0.84533295073975 0.75000000000000 0.39990058842880 15.999 > 4 29 O 0.34533295073975 0.25000000000000 0.89990058842879 15.999 > 4 30 O 0.84533295073975 0.25000000000000 0.89990058842879 15.999 > 4 31 O 0.34533295073975 0.75000000000000 0.89990058842879 15.999 > 4 32 O 0.84533295073975 0.75000000000000 0.89990058842879 15.999 > 4 33 O 0.00000000000000 0.09533295073975 0.39990058842880 15.999 > 5 34 O 0.50000000000000 0.09533295073975 0.39990058842880 15.999 > 5 35 O 0.00000000000000 0.59533295073975 0.39990058842880 15.999 > 5 36 O 0.50000000000000 0.59533295073975 0.39990058842880 15.999 > 5 37 O 0.00000000000000 0.09533295073975 0.89990058842879 15.999 > 5 38 O 0.50000000000000 0.09533295073975 0.89990058842879 15.999 > 5 39 O 0.00000000000000 0.59533295073975 0.89990058842879 15.999 > 5 40 O 0.50000000000000 0.59533295073975 0.89990058842879 15.999 > 5 41 O 0.00000000000000 0.40466704926025 0.39990058842880 15.999 > 6 42 O 0.50000000000000 0.40466704926025 0.39990058842880 15.999 > 6 43 O 0.00000000000000 0.90466704926025 0.39990058842880 15.999 > 6 44 O 0.50000000000000 0.90466704926025 0.39990058842880 15.999 > 6 45 O 0.00000000000000 0.40466704926025 0.89990058842879 15.999 > 6 46 O 0.50000000000000 0.40466704926025 0.89990058842879 15.999 > 6 47 O 0.00000000000000 0.90466704926025 0.89990058842879 15.999 > 6 48 O 0.50000000000000 0.90466704926025 0.89990058842879 15.999 > 6 49 O 0.25000000000000 0.15466704926025 0.10009941157120 15.999 > 7 50 O 0.75000000000000 0.15466704926025 0.10009941157120 15.999 > 7 51 O 0.25000000000000 0.65466704926025 0.10009941157120 15.999 > 7 52 O 0.75000000000000 0.65466704926025 0.10009941157120 15.999 > 7 53 O 0.25000000000000 0.15466704926025 0.60009941157121 15.999 > 7 54 O 0.75000000000000 0.15466704926025 0.60009941157121 15.999 > 7 55 O 0.25000000000000 0.65466704926025 0.60009941157121 15.999 > 7 56 O 0.75000000000000 0.65466704926025 0.60009941157121 15.999 > 7 57 O 0.09533295073975 0.00000000000000 0.10009941157120 15.999 > 8 58 O 0.59533295073975 0.00000000000000 0.10009941157120 15.999 > 8 59 O 0.09533295073975 0.50000000000000 0.10009941157120 15.999 > 8 60 O 0.59533295073975 0.50000000000000 0.10009941157120 15.999 > 8 61 O 0.09533295073975 0.00000000000000 0.60009941157121 15.999 > 8 62 O 0.59533295073975 0.00000000000000 0.60009941157121 15.999 > 8 63 O 0.09533295073975 0.50000000000000 0.60009941157121 15.999 > 8 64 O 0.59533295073975 0.50000000000000 0.60009941157121 15.999 > 8 65 O 0.25000000000000 0.34533295073975 0.10009941157120 15.999 > 9 66 O 0.75000000000000 0.34533295073975 0.10009941157120 15.999 > 9 67 O 0.25000000000000 0.84533295073975 0.10009941157120 15.999 > 9 68 O 0.75000000000000 0.84533295073975 0.10009941157120 15.999 > 9 69 O 0.25000000000000 0.34533295073975 0.60009941157121 15.999 > 9 70 O 0.75000000000000 0.34533295073975 0.60009941157121 15.999 > 9 71 O 0.25000000000000 0.84533295073975 0.60009941157121 15.999 > 9 72 O 0.75000000000000 0.84533295073975 0.60009941157121 15.999 > 9 73 O 0.40466704926025 0.00000000000000 0.10009941157120 15.999 > 10 74 O 0.90466704926025 0.00000000000000 0.10009941157120 15.999 > 10 75 O 0.40466704926025 0.50000000000000 0.10009941157120 15.999 > 10 76 O 0.90466704926025 0.50000000000000 0.10009941157120 15.999 > 10 77 O 0.40466704926025 0.00000000000000 0.60009941157121 15.999 > 10 78 O 0.90466704926025 0.00000000000000 0.60009941157121 15.999 > 10 79 O 0.40466704926025 0.50000000000000 0.60009941157121 15.999 > 10 80 O 0.90466704926025 0.50000000000000 0.60009941157121 15.999 > 10 *81 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 11 82 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 11 83 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 11 84 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 11 85 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 11 86 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 11 87 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 11 88 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 11 89 Si 0.25000000000000 0.25000000000000 0.00000000000000 28.085 > 12 90 Si 0.75000000000000 0.25000000000000 0.00000000000000 28.085 > 12 91 Si 0.25000000000000 0.75000000000000 0.00000000000000 28.085 > 12 92 Si 0.75000000000000 0.75000000000000 0.00000000000000 28.085 > 12 93 Si 0.25000000000000 0.25000000000000 0.50000000000000 28.085 > 12 94 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 > 12 95 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 > 12 96 Si 0.75000000000000 0.75000000000000 0.50000000000000 28.085 > 12 *97 Cd 0.00000000000000 0.25000000000000 0.48440810775690 112.411 > 13 98 Cd 0.50000000000000 0.25000000000000 0.48440810775690 112.411 > 13 99 Cd 0.00000000000000 0.75000000000000 0.48440810775690 112.411 > 13 100 Cd 0.50000000000000 0.75000000000000 0.48440810775690 112.411 > 13 101 Cd 0.00000000000000 0.25000000000000 0.98440810775690 112.411 > 13 102 Cd 0.50000000000000 0.25000000000000 0.98440810775690 112.411 > 13 103 Cd 0.00000000000000 0.75000000000000 0.98440810775690 112.411 > 13 104 Cd 0.50000000000000 0.75000000000000 0.98440810775690 112.411 > 13 105 Cd 0.25000000000000 0.00000000000000 0.01559189224310 112.411 > 14 106 Cd 0.75000000000000 0.00000000000000 0.01559189224310 112.411 > 14 107 Cd 0.25000000000000 0.50000000000000 0.01559189224310 112.411 > 14 108 Cd 0.75000000000000 0.50000000000000 0.01559189224310 112.411 > 14 109 Cd 0.25000000000000 0.00000000000000 0.51559189224310 112.411 > 14 110 Cd 0.75000000000000 0.00000000000000 0.51559189224310 112.411 > 14 111 Cd 0.25000000000000 0.50000000000000 0.51559189224310 112.411 > 14 112 Cd 0.75000000000000 0.50000000000000 0.51559189224310 112.411 > 14 *113 Cd 0.12500000000000 0.12500000000000 0.25000000000000 112.411 > 15 114 Cd 0.62500000000000 0.12500000000000 0.25000000000000 112.411 > 15 115 Cd 0.12500000000000 0.62500000000000 0.25000000000000 112.411 > 15 116 Cd 0.62500000000000 0.62500000000000 0.25000000000000 112.411 > 15 117 Cd 0.12500000000000 0.12500000000000 0.75000000000000 112.411 > 15 118 Cd 0.62500000000000 0.12500000000000 0.75000000000000 112.411 > 15 119 Cd 0.12500000000000 0.62500000000000 0.75000000000000 112.411 > 15 120 Cd 0.62500000000000 0.62500000000000 0.75000000000000 112.411 > 15 121 Cd 0.12500000000000 0.37500000000000 0.25000000000000 112.411 > 16 122 Cd 0.62500000000000 0.37500000000000 0.25000000000000 112.411 > 16 123 Cd 0.12500000000000 0.87500000000000 0.25000000000000 112.411 > 16 124 Cd 0.62500000000000 0.87500000000000 0.25000000000000 112.411 > 16 125 Cd 0.12500000000000 0.37500000000000 0.75000000000000 112.411 > 16 126 Cd 0.62500000000000 0.37500000000000 0.75000000000000 112.411 > 16 127 Cd 0.12500000000000 0.87500000000000 0.75000000000000 112.411 > 16 128 Cd 0.62500000000000 0.87500000000000 0.75000000000000 112.411 > 16 129 Cd 0.37500000000000 0.12500000000000 0.25000000000000 112.411 > 17 130 Cd 0.87500000000000 0.12500000000000 0.25000000000000 112.411 > 17 131 Cd 0.37500000000000 0.62500000000000 0.25000000000000 112.411 > 17 132 Cd 0.87500000000000 0.62500000000000 0.25000000000000 112.411 > 17 133 Cd 0.37500000000000 0.12500000000000 0.75000000000000 112.411 > 17 134 Cd 0.87500000000000 0.12500000000000 0.75000000000000 112.411 > 17 135 Cd 0.37500000000000 0.62500000000000 0.75000000000000 112.411 > 17 136 Cd 0.87500000000000 0.62500000000000 0.75000000000000 112.411 > 17 137 Cd 0.37500000000000 0.37500000000000 0.25000000000000 112.411 > 18 138 Cd 0.87500000000000 0.37500000000000 0.25000000000000 112.411 > 18 139 Cd 0.37500000000000 0.87500000000000 0.25000000000000 112.411 > 18 140 Cd 0.87500000000000 0.87500000000000 0.25000000000000 112.411 > 18 141 Cd 0.37500000000000 0.37500000000000 0.75000000000000 112.411 > 18 142 Cd 0.87500000000000 0.37500000000000 0.75000000000000 112.411 > 18 143 Cd 0.37500000000000 0.87500000000000 0.75000000000000 112.411 > 18 144 Cd 0.87500000000000 0.87500000000000 0.75000000000000 112.411 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6430969 0.0000000 0.0000000 0.0000000 4.6430969 0.0000000 0.0000000 0.0000000 4.5782840 -------------------------- Born effective charges -------------------------- 1 O -2.1674542 0.0000000 0.0000000 0.0000000 -2.1674542 0.0000000 0.0000000 0.0000000 -1.9950109 2 O -2.1674542 0.0000000 0.0000000 0.0000000 -2.1674542 0.0000000 0.0000000 0.0000000 -1.9950109 3 O -2.3643241 0.0000000 -0.5578220 0.0000000 -1.6958193 0.0000000 -0.5380277 0.0000000 -2.1221286 4 O -2.3643241 0.0000000 0.5578220 0.0000000 -1.6958193 0.0000000 0.5380277 0.0000000 -2.1221286 5 O -1.6958193 0.0000000 0.0000000 0.0000000 -2.3643241 0.5578220 0.0000000 0.5380277 -2.1221286 6 O -1.6958193 0.0000000 0.0000000 0.0000000 -2.3643241 -0.5578220 0.0000000 -0.5380277 -2.1221286 7 O -1.6958193 0.0000000 0.0000000 0.0000000 -2.3643241 0.5578220 0.0000000 0.5380277 -2.1221286 8 O -2.3643241 0.0000000 -0.5578220 0.0000000 -1.6958193 0.0000000 -0.5380277 0.0000000 -2.1221286 9 O -1.6958193 0.0000000 0.0000000 0.0000000 -2.3643241 -0.5578220 0.0000000 -0.5380277 -2.1221286 10 O -2.3643241 0.0000000 0.5578220 0.0000000 -1.6958193 0.0000000 0.5380277 0.0000000 -2.1221286 11 Si 3.0181306 0.0000000 0.0000000 0.0000000 3.0181306 0.0000000 0.0000000 0.0000000 3.4149810 12 Si 3.0181306 0.0000000 0.0000000 0.0000000 3.0181306 0.0000000 0.0000000 0.0000000 3.4149810 13 Cd 2.1777533 0.0000000 0.0000000 0.0000000 2.1777533 0.0000000 0.0000000 0.0000000 2.5247021 14 Cd 2.1777533 0.0000000 0.0000000 0.0000000 2.1777533 0.0000000 0.0000000 0.0000000 2.5247021 15 Cd 2.5459285 -0.2999916 -0.1145861 -0.2999916 2.5459285 0.1145861 -0.0576268 0.0576268 2.2719210 16 Cd 2.5459285 0.2999916 -0.1145861 0.2999916 2.5459285 -0.1145861 -0.0576268 -0.0576268 2.2719210 17 Cd 2.5459285 0.2999916 0.1145861 0.2999916 2.5459285 0.1145861 0.0576268 0.0576268 2.2719210 18 Cd 2.5459285 -0.2999916 0.1145861 -0.2999916 2.5459285 -0.1145861 0.0576268 -0.0576268 2.2719210 ---------------------------------------------------------------------------- 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: 872 Number of blocks in projector: 876 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: 318 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (872, 856), data: False |-- (134, 133), data: True |-- (156, 151), data: True |-- (264, 258), data: True |-- (318, 314), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 160 - Time: 1.028 Solver_block: 160 / 160 - Time: 0.664 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.710 --------------------------------- 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: 872 Number of blocks in projector: 876 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: 318 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (872, 856), data: False |-- (134, 133), data: True |-- (156, 151), data: True |-- (264, 258), data: True |-- (318, 314), 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 2026-01-08 00:19:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:19:45]------------------------- 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/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.816140220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.816140220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.020251300000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.39518045163146 15.999 2 O 0.50000000000000 0.00000000000000 0.60481954836854 15.999 3 O 0.30933409852051 0.50000000000000 0.79980117685759 15.999 4 O 0.69066590147949 0.50000000000000 0.79980117685759 15.999 5 O 0.00000000000000 0.19066590147949 0.79980117685759 15.999 6 O 0.00000000000000 0.80933409852051 0.79980117685759 15.999 7 O 0.50000000000000 0.30933409852051 0.20019882314241 15.999 8 O 0.19066590147949 0.00000000000000 0.20019882314241 15.999 9 O 0.50000000000000 0.69066590147949 0.20019882314241 15.999 10 O 0.80933409852051 0.00000000000000 0.20019882314241 15.999 11 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 12 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 13 Cd 0.00000000000000 0.50000000000000 0.96881621551381 112.411 14 Cd 0.50000000000000 0.00000000000000 0.03118378448619 112.411 15 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 16 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 17 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 18 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.632280440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.632280440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.040502600000000 Atomic positions (fractional): 1 O 0.00000000000000 0.25000000000000 0.19759022581573 15.999 > 1 2 O 0.50000000000000 0.25000000000000 0.19759022581573 15.999 > 1 3 O 0.00000000000000 0.75000000000000 0.19759022581573 15.999 > 1 4 O 0.50000000000000 0.75000000000000 0.19759022581573 15.999 > 1 5 O 0.00000000000000 0.25000000000000 0.69759022581573 15.999 > 1 6 O 0.50000000000000 0.25000000000000 0.69759022581573 15.999 > 1 7 O 0.00000000000000 0.75000000000000 0.69759022581573 15.999 > 1 8 O 0.50000000000000 0.75000000000000 0.69759022581573 15.999 > 1 9 O 0.25000000000000 0.00000000000000 0.30240977418427 15.999 > 9 10 O 0.75000000000000 0.00000000000000 0.30240977418427 15.999 > 9 11 O 0.25000000000000 0.50000000000000 0.30240977418427 15.999 > 9 12 O 0.75000000000000 0.50000000000000 0.30240977418427 15.999 > 9 13 O 0.25000000000000 0.00000000000000 0.80240977418427 15.999 > 9 14 O 0.75000000000000 0.00000000000000 0.80240977418427 15.999 > 9 15 O 0.25000000000000 0.50000000000000 0.80240977418427 15.999 > 9 16 O 0.75000000000000 0.50000000000000 0.80240977418427 15.999 > 9 17 O 0.15466704926025 0.25000000000000 0.39990058842880 15.999 > 17 18 O 0.65466704926025 0.25000000000000 0.39990058842880 15.999 > 17 19 O 0.15466704926025 0.75000000000000 0.39990058842880 15.999 > 17 20 O 0.65466704926025 0.75000000000000 0.39990058842880 15.999 > 17 21 O 0.15466704926025 0.25000000000000 0.89990058842879 15.999 > 17 22 O 0.65466704926025 0.25000000000000 0.89990058842879 15.999 > 17 23 O 0.15466704926025 0.75000000000000 0.89990058842879 15.999 > 17 24 O 0.65466704926025 0.75000000000000 0.89990058842879 15.999 > 17 25 O 0.34533295073975 0.25000000000000 0.39990058842880 15.999 > 25 26 O 0.84533295073975 0.25000000000000 0.39990058842880 15.999 > 25 27 O 0.34533295073975 0.75000000000000 0.39990058842880 15.999 > 25 28 O 0.84533295073975 0.75000000000000 0.39990058842880 15.999 > 25 29 O 0.34533295073975 0.25000000000000 0.89990058842879 15.999 > 25 30 O 0.84533295073975 0.25000000000000 0.89990058842879 15.999 > 25 31 O 0.34533295073975 0.75000000000000 0.89990058842879 15.999 > 25 32 O 0.84533295073975 0.75000000000000 0.89990058842879 15.999 > 25 33 O 0.00000000000000 0.09533295073975 0.39990058842880 15.999 > 33 34 O 0.50000000000000 0.09533295073975 0.39990058842880 15.999 > 33 35 O 0.00000000000000 0.59533295073975 0.39990058842880 15.999 > 33 36 O 0.50000000000000 0.59533295073975 0.39990058842880 15.999 > 33 37 O 0.00000000000000 0.09533295073975 0.89990058842879 15.999 > 33 38 O 0.50000000000000 0.09533295073975 0.89990058842879 15.999 > 33 39 O 0.00000000000000 0.59533295073975 0.89990058842879 15.999 > 33 40 O 0.50000000000000 0.59533295073975 0.89990058842879 15.999 > 33 41 O 0.00000000000000 0.40466704926025 0.39990058842880 15.999 > 41 42 O 0.50000000000000 0.40466704926025 0.39990058842880 15.999 > 41 43 O 0.00000000000000 0.90466704926025 0.39990058842880 15.999 > 41 44 O 0.50000000000000 0.90466704926025 0.39990058842880 15.999 > 41 45 O 0.00000000000000 0.40466704926025 0.89990058842879 15.999 > 41 46 O 0.50000000000000 0.40466704926025 0.89990058842879 15.999 > 41 47 O 0.00000000000000 0.90466704926025 0.89990058842879 15.999 > 41 48 O 0.50000000000000 0.90466704926025 0.89990058842879 15.999 > 41 49 O 0.25000000000000 0.15466704926025 0.10009941157120 15.999 > 49 50 O 0.75000000000000 0.15466704926025 0.10009941157120 15.999 > 49 51 O 0.25000000000000 0.65466704926025 0.10009941157120 15.999 > 49 52 O 0.75000000000000 0.65466704926025 0.10009941157120 15.999 > 49 53 O 0.25000000000000 0.15466704926025 0.60009941157121 15.999 > 49 54 O 0.75000000000000 0.15466704926025 0.60009941157121 15.999 > 49 55 O 0.25000000000000 0.65466704926025 0.60009941157121 15.999 > 49 56 O 0.75000000000000 0.65466704926025 0.60009941157121 15.999 > 49 57 O 0.09533295073975 0.00000000000000 0.10009941157120 15.999 > 57 58 O 0.59533295073975 0.00000000000000 0.10009941157120 15.999 > 57 59 O 0.09533295073975 0.50000000000000 0.10009941157120 15.999 > 57 60 O 0.59533295073975 0.50000000000000 0.10009941157120 15.999 > 57 61 O 0.09533295073975 0.00000000000000 0.60009941157121 15.999 > 57 62 O 0.59533295073975 0.00000000000000 0.60009941157121 15.999 > 57 63 O 0.09533295073975 0.50000000000000 0.60009941157121 15.999 > 57 64 O 0.59533295073975 0.50000000000000 0.60009941157121 15.999 > 57 65 O 0.25000000000000 0.34533295073975 0.10009941157120 15.999 > 65 66 O 0.75000000000000 0.34533295073975 0.10009941157120 15.999 > 65 67 O 0.25000000000000 0.84533295073975 0.10009941157120 15.999 > 65 68 O 0.75000000000000 0.84533295073975 0.10009941157120 15.999 > 65 69 O 0.25000000000000 0.34533295073975 0.60009941157121 15.999 > 65 70 O 0.75000000000000 0.34533295073975 0.60009941157121 15.999 > 65 71 O 0.25000000000000 0.84533295073975 0.60009941157121 15.999 > 65 72 O 0.75000000000000 0.84533295073975 0.60009941157121 15.999 > 65 73 O 0.40466704926025 0.00000000000000 0.10009941157120 15.999 > 73 74 O 0.90466704926025 0.00000000000000 0.10009941157120 15.999 > 73 75 O 0.40466704926025 0.50000000000000 0.10009941157120 15.999 > 73 76 O 0.90466704926025 0.50000000000000 0.10009941157120 15.999 > 73 77 O 0.40466704926025 0.00000000000000 0.60009941157121 15.999 > 73 78 O 0.90466704926025 0.00000000000000 0.60009941157121 15.999 > 73 79 O 0.40466704926025 0.50000000000000 0.60009941157121 15.999 > 73 80 O 0.90466704926025 0.50000000000000 0.60009941157121 15.999 > 73 81 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 81 82 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 81 83 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 81 84 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 81 85 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 81 86 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 81 87 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 81 88 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 81 89 Si 0.25000000000000 0.25000000000000 0.00000000000000 28.085 > 89 90 Si 0.75000000000000 0.25000000000000 0.00000000000000 28.085 > 89 91 Si 0.25000000000000 0.75000000000000 0.00000000000000 28.085 > 89 92 Si 0.75000000000000 0.75000000000000 0.00000000000000 28.085 > 89 93 Si 0.25000000000000 0.25000000000000 0.50000000000000 28.085 > 89 94 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 > 89 95 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 > 89 96 Si 0.75000000000000 0.75000000000000 0.50000000000000 28.085 > 89 97 Cd 0.00000000000000 0.25000000000000 0.48440810775690 112.411 > 97 98 Cd 0.50000000000000 0.25000000000000 0.48440810775690 112.411 > 97 99 Cd 0.00000000000000 0.75000000000000 0.48440810775690 112.411 > 97 100 Cd 0.50000000000000 0.75000000000000 0.48440810775690 112.411 > 97 101 Cd 0.00000000000000 0.25000000000000 0.98440810775690 112.411 > 97 102 Cd 0.50000000000000 0.25000000000000 0.98440810775690 112.411 > 97 103 Cd 0.00000000000000 0.75000000000000 0.98440810775690 112.411 > 97 104 Cd 0.50000000000000 0.75000000000000 0.98440810775690 112.411 > 97 105 Cd 0.25000000000000 0.00000000000000 0.01559189224310 112.411 > 105 106 Cd 0.75000000000000 0.00000000000000 0.01559189224310 112.411 > 105 107 Cd 0.25000000000000 0.50000000000000 0.01559189224310 112.411 > 105 108 Cd 0.75000000000000 0.50000000000000 0.01559189224310 112.411 > 105 109 Cd 0.25000000000000 0.00000000000000 0.51559189224310 112.411 > 105 110 Cd 0.75000000000000 0.00000000000000 0.51559189224310 112.411 > 105 111 Cd 0.25000000000000 0.50000000000000 0.51559189224310 112.411 > 105 112 Cd 0.75000000000000 0.50000000000000 0.51559189224310 112.411 > 105 113 Cd 0.12500000000000 0.12500000000000 0.25000000000000 112.411 > 113 114 Cd 0.62500000000000 0.12500000000000 0.25000000000000 112.411 > 113 115 Cd 0.12500000000000 0.62500000000000 0.25000000000000 112.411 > 113 116 Cd 0.62500000000000 0.62500000000000 0.25000000000000 112.411 > 113 117 Cd 0.12500000000000 0.12500000000000 0.75000000000000 112.411 > 113 118 Cd 0.62500000000000 0.12500000000000 0.75000000000000 112.411 > 113 119 Cd 0.12500000000000 0.62500000000000 0.75000000000000 112.411 > 113 120 Cd 0.62500000000000 0.62500000000000 0.75000000000000 112.411 > 113 121 Cd 0.12500000000000 0.37500000000000 0.25000000000000 112.411 > 121 122 Cd 0.62500000000000 0.37500000000000 0.25000000000000 112.411 > 121 123 Cd 0.12500000000000 0.87500000000000 0.25000000000000 112.411 > 121 124 Cd 0.62500000000000 0.87500000000000 0.25000000000000 112.411 > 121 125 Cd 0.12500000000000 0.37500000000000 0.75000000000000 112.411 > 121 126 Cd 0.62500000000000 0.37500000000000 0.75000000000000 112.411 > 121 127 Cd 0.12500000000000 0.87500000000000 0.75000000000000 112.411 > 121 128 Cd 0.62500000000000 0.87500000000000 0.75000000000000 112.411 > 121 129 Cd 0.37500000000000 0.12500000000000 0.25000000000000 112.411 > 129 130 Cd 0.87500000000000 0.12500000000000 0.25000000000000 112.411 > 129 131 Cd 0.37500000000000 0.62500000000000 0.25000000000000 112.411 > 129 132 Cd 0.87500000000000 0.62500000000000 0.25000000000000 112.411 > 129 133 Cd 0.37500000000000 0.12500000000000 0.75000000000000 112.411 > 129 134 Cd 0.87500000000000 0.12500000000000 0.75000000000000 112.411 > 129 135 Cd 0.37500000000000 0.62500000000000 0.75000000000000 112.411 > 129 136 Cd 0.87500000000000 0.62500000000000 0.75000000000000 112.411 > 129 137 Cd 0.37500000000000 0.37500000000000 0.25000000000000 112.411 > 137 138 Cd 0.87500000000000 0.37500000000000 0.25000000000000 112.411 > 137 139 Cd 0.37500000000000 0.87500000000000 0.25000000000000 112.411 > 137 140 Cd 0.87500000000000 0.87500000000000 0.25000000000000 112.411 > 137 141 Cd 0.37500000000000 0.37500000000000 0.75000000000000 112.411 > 137 142 Cd 0.87500000000000 0.37500000000000 0.75000000000000 112.411 > 137 143 Cd 0.37500000000000 0.87500000000000 0.75000000000000 112.411 > 137 144 Cd 0.87500000000000 0.87500000000000 0.75000000000000 112.411 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6430969 0.0000000 0.0000000 0.0000000 4.6430969 0.0000000 0.0000000 0.0000000 4.5782840 -------------------------- Born effective charges -------------------------- 1 O -2.1674542 0.0000000 0.0000000 0.0000000 -2.1674542 0.0000000 0.0000000 0.0000000 -1.9950109 2 O -2.1674542 0.0000000 0.0000000 0.0000000 -2.1674542 0.0000000 0.0000000 0.0000000 -1.9950109 3 O -2.3643241 0.0000000 -0.5578220 0.0000000 -1.6958193 0.0000000 -0.5380277 0.0000000 -2.1221286 4 O -2.3643241 0.0000000 0.5578220 0.0000000 -1.6958193 0.0000000 0.5380277 0.0000000 -2.1221286 5 O -1.6958193 0.0000000 0.0000000 0.0000000 -2.3643241 0.5578220 0.0000000 0.5380277 -2.1221286 6 O -1.6958193 0.0000000 0.0000000 0.0000000 -2.3643241 -0.5578220 0.0000000 -0.5380277 -2.1221286 7 O -1.6958193 0.0000000 0.0000000 0.0000000 -2.3643241 0.5578220 0.0000000 0.5380277 -2.1221286 8 O -2.3643241 0.0000000 -0.5578220 0.0000000 -1.6958193 0.0000000 -0.5380277 0.0000000 -2.1221286 9 O -1.6958193 0.0000000 0.0000000 0.0000000 -2.3643241 -0.5578220 0.0000000 -0.5380277 -2.1221286 10 O -2.3643241 0.0000000 0.5578220 0.0000000 -1.6958193 0.0000000 0.5380277 0.0000000 -2.1221286 11 Si 3.0181306 0.0000000 0.0000000 0.0000000 3.0181306 0.0000000 0.0000000 0.0000000 3.4149810 12 Si 3.0181306 0.0000000 0.0000000 0.0000000 3.0181306 0.0000000 0.0000000 0.0000000 3.4149810 13 Cd 2.1777533 0.0000000 0.0000000 0.0000000 2.1777533 0.0000000 0.0000000 0.0000000 2.5247021 14 Cd 2.1777533 0.0000000 0.0000000 0.0000000 2.1777533 0.0000000 0.0000000 0.0000000 2.5247021 15 Cd 2.5459285 -0.2999916 -0.1145861 -0.2999916 2.5459285 0.1145861 -0.0576268 0.0576268 2.2719210 16 Cd 2.5459285 0.2999916 -0.1145861 0.2999916 2.5459285 -0.1145861 -0.0576268 -0.0576268 2.2719210 17 Cd 2.5459285 0.2999916 0.1145861 0.2999916 2.5459285 0.1145861 0.0576268 0.0576268 2.2719210 18 Cd 2.5459285 -0.2999916 0.1145861 -0.2999916 2.5459285 -0.1145861 0.0576268 -0.0576268 2.2719210 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 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: -0.00000008 (zzz) -0.00000008 (zzz) -0.00000008 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xz) 0.00000001 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:20:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:20:02]------------------------- 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/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.816140220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.816140220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.020251300000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.39518045163146 15.999 2 O 0.50000000000000 0.00000000000000 0.60481954836854 15.999 3 O 0.30933409852051 0.50000000000000 0.79980117685759 15.999 4 O 0.69066590147949 0.50000000000000 0.79980117685759 15.999 5 O 0.00000000000000 0.19066590147949 0.79980117685759 15.999 6 O 0.00000000000000 0.80933409852051 0.79980117685759 15.999 7 O 0.50000000000000 0.30933409852051 0.20019882314241 15.999 8 O 0.19066590147949 0.00000000000000 0.20019882314241 15.999 9 O 0.50000000000000 0.69066590147949 0.20019882314241 15.999 10 O 0.80933409852051 0.00000000000000 0.20019882314241 15.999 11 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 12 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 13 Cd 0.00000000000000 0.50000000000000 0.96881621551381 112.411 14 Cd 0.50000000000000 0.00000000000000 0.03118378448619 112.411 15 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 16 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 17 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 18 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.632280440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.632280440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.040502600000000 Atomic positions (fractional): 1 O 0.00000000000000 0.25000000000000 0.19759022581573 15.999 > 1 2 O 0.50000000000000 0.25000000000000 0.19759022581573 15.999 > 1 3 O 0.00000000000000 0.75000000000000 0.19759022581573 15.999 > 1 4 O 0.50000000000000 0.75000000000000 0.19759022581573 15.999 > 1 5 O 0.00000000000000 0.25000000000000 0.69759022581573 15.999 > 1 6 O 0.50000000000000 0.25000000000000 0.69759022581573 15.999 > 1 7 O 0.00000000000000 0.75000000000000 0.69759022581573 15.999 > 1 8 O 0.50000000000000 0.75000000000000 0.69759022581573 15.999 > 1 9 O 0.25000000000000 0.00000000000000 0.30240977418427 15.999 > 9 10 O 0.75000000000000 0.00000000000000 0.30240977418427 15.999 > 9 11 O 0.25000000000000 0.50000000000000 0.30240977418427 15.999 > 9 12 O 0.75000000000000 0.50000000000000 0.30240977418427 15.999 > 9 13 O 0.25000000000000 0.00000000000000 0.80240977418427 15.999 > 9 14 O 0.75000000000000 0.00000000000000 0.80240977418427 15.999 > 9 15 O 0.25000000000000 0.50000000000000 0.80240977418427 15.999 > 9 16 O 0.75000000000000 0.50000000000000 0.80240977418427 15.999 > 9 17 O 0.15466704926025 0.25000000000000 0.39990058842880 15.999 > 17 18 O 0.65466704926025 0.25000000000000 0.39990058842880 15.999 > 17 19 O 0.15466704926025 0.75000000000000 0.39990058842880 15.999 > 17 20 O 0.65466704926025 0.75000000000000 0.39990058842880 15.999 > 17 21 O 0.15466704926025 0.25000000000000 0.89990058842879 15.999 > 17 22 O 0.65466704926025 0.25000000000000 0.89990058842879 15.999 > 17 23 O 0.15466704926025 0.75000000000000 0.89990058842879 15.999 > 17 24 O 0.65466704926025 0.75000000000000 0.89990058842879 15.999 > 17 25 O 0.34533295073975 0.25000000000000 0.39990058842880 15.999 > 25 26 O 0.84533295073975 0.25000000000000 0.39990058842880 15.999 > 25 27 O 0.34533295073975 0.75000000000000 0.39990058842880 15.999 > 25 28 O 0.84533295073975 0.75000000000000 0.39990058842880 15.999 > 25 29 O 0.34533295073975 0.25000000000000 0.89990058842879 15.999 > 25 30 O 0.84533295073975 0.25000000000000 0.89990058842879 15.999 > 25 31 O 0.34533295073975 0.75000000000000 0.89990058842879 15.999 > 25 32 O 0.84533295073975 0.75000000000000 0.89990058842879 15.999 > 25 33 O 0.00000000000000 0.09533295073975 0.39990058842880 15.999 > 33 34 O 0.50000000000000 0.09533295073975 0.39990058842880 15.999 > 33 35 O 0.00000000000000 0.59533295073975 0.39990058842880 15.999 > 33 36 O 0.50000000000000 0.59533295073975 0.39990058842880 15.999 > 33 37 O 0.00000000000000 0.09533295073975 0.89990058842879 15.999 > 33 38 O 0.50000000000000 0.09533295073975 0.89990058842879 15.999 > 33 39 O 0.00000000000000 0.59533295073975 0.89990058842879 15.999 > 33 40 O 0.50000000000000 0.59533295073975 0.89990058842879 15.999 > 33 41 O 0.00000000000000 0.40466704926025 0.39990058842880 15.999 > 41 42 O 0.50000000000000 0.40466704926025 0.39990058842880 15.999 > 41 43 O 0.00000000000000 0.90466704926025 0.39990058842880 15.999 > 41 44 O 0.50000000000000 0.90466704926025 0.39990058842880 15.999 > 41 45 O 0.00000000000000 0.40466704926025 0.89990058842879 15.999 > 41 46 O 0.50000000000000 0.40466704926025 0.89990058842879 15.999 > 41 47 O 0.00000000000000 0.90466704926025 0.89990058842879 15.999 > 41 48 O 0.50000000000000 0.90466704926025 0.89990058842879 15.999 > 41 49 O 0.25000000000000 0.15466704926025 0.10009941157120 15.999 > 49 50 O 0.75000000000000 0.15466704926025 0.10009941157120 15.999 > 49 51 O 0.25000000000000 0.65466704926025 0.10009941157120 15.999 > 49 52 O 0.75000000000000 0.65466704926025 0.10009941157120 15.999 > 49 53 O 0.25000000000000 0.15466704926025 0.60009941157121 15.999 > 49 54 O 0.75000000000000 0.15466704926025 0.60009941157121 15.999 > 49 55 O 0.25000000000000 0.65466704926025 0.60009941157121 15.999 > 49 56 O 0.75000000000000 0.65466704926025 0.60009941157121 15.999 > 49 57 O 0.09533295073975 0.00000000000000 0.10009941157120 15.999 > 57 58 O 0.59533295073975 0.00000000000000 0.10009941157120 15.999 > 57 59 O 0.09533295073975 0.50000000000000 0.10009941157120 15.999 > 57 60 O 0.59533295073975 0.50000000000000 0.10009941157120 15.999 > 57 61 O 0.09533295073975 0.00000000000000 0.60009941157121 15.999 > 57 62 O 0.59533295073975 0.00000000000000 0.60009941157121 15.999 > 57 63 O 0.09533295073975 0.50000000000000 0.60009941157121 15.999 > 57 64 O 0.59533295073975 0.50000000000000 0.60009941157121 15.999 > 57 65 O 0.25000000000000 0.34533295073975 0.10009941157120 15.999 > 65 66 O 0.75000000000000 0.34533295073975 0.10009941157120 15.999 > 65 67 O 0.25000000000000 0.84533295073975 0.10009941157120 15.999 > 65 68 O 0.75000000000000 0.84533295073975 0.10009941157120 15.999 > 65 69 O 0.25000000000000 0.34533295073975 0.60009941157121 15.999 > 65 70 O 0.75000000000000 0.34533295073975 0.60009941157121 15.999 > 65 71 O 0.25000000000000 0.84533295073975 0.60009941157121 15.999 > 65 72 O 0.75000000000000 0.84533295073975 0.60009941157121 15.999 > 65 73 O 0.40466704926025 0.00000000000000 0.10009941157120 15.999 > 73 74 O 0.90466704926025 0.00000000000000 0.10009941157120 15.999 > 73 75 O 0.40466704926025 0.50000000000000 0.10009941157120 15.999 > 73 76 O 0.90466704926025 0.50000000000000 0.10009941157120 15.999 > 73 77 O 0.40466704926025 0.00000000000000 0.60009941157121 15.999 > 73 78 O 0.90466704926025 0.00000000000000 0.60009941157121 15.999 > 73 79 O 0.40466704926025 0.50000000000000 0.60009941157121 15.999 > 73 80 O 0.90466704926025 0.50000000000000 0.60009941157121 15.999 > 73 81 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 81 82 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 81 83 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 81 84 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 81 85 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 81 86 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 81 87 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 81 88 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 81 89 Si 0.25000000000000 0.25000000000000 0.00000000000000 28.085 > 89 90 Si 0.75000000000000 0.25000000000000 0.00000000000000 28.085 > 89 91 Si 0.25000000000000 0.75000000000000 0.00000000000000 28.085 > 89 92 Si 0.75000000000000 0.75000000000000 0.00000000000000 28.085 > 89 93 Si 0.25000000000000 0.25000000000000 0.50000000000000 28.085 > 89 94 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 > 89 95 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 > 89 96 Si 0.75000000000000 0.75000000000000 0.50000000000000 28.085 > 89 97 Cd 0.00000000000000 0.25000000000000 0.48440810775690 112.411 > 97 98 Cd 0.50000000000000 0.25000000000000 0.48440810775690 112.411 > 97 99 Cd 0.00000000000000 0.75000000000000 0.48440810775690 112.411 > 97 100 Cd 0.50000000000000 0.75000000000000 0.48440810775690 112.411 > 97 101 Cd 0.00000000000000 0.25000000000000 0.98440810775690 112.411 > 97 102 Cd 0.50000000000000 0.25000000000000 0.98440810775690 112.411 > 97 103 Cd 0.00000000000000 0.75000000000000 0.98440810775690 112.411 > 97 104 Cd 0.50000000000000 0.75000000000000 0.98440810775690 112.411 > 97 105 Cd 0.25000000000000 0.00000000000000 0.01559189224310 112.411 > 105 106 Cd 0.75000000000000 0.00000000000000 0.01559189224310 112.411 > 105 107 Cd 0.25000000000000 0.50000000000000 0.01559189224310 112.411 > 105 108 Cd 0.75000000000000 0.50000000000000 0.01559189224310 112.411 > 105 109 Cd 0.25000000000000 0.00000000000000 0.51559189224310 112.411 > 105 110 Cd 0.75000000000000 0.00000000000000 0.51559189224310 112.411 > 105 111 Cd 0.25000000000000 0.50000000000000 0.51559189224310 112.411 > 105 112 Cd 0.75000000000000 0.50000000000000 0.51559189224310 112.411 > 105 113 Cd 0.12500000000000 0.12500000000000 0.25000000000000 112.411 > 113 114 Cd 0.62500000000000 0.12500000000000 0.25000000000000 112.411 > 113 115 Cd 0.12500000000000 0.62500000000000 0.25000000000000 112.411 > 113 116 Cd 0.62500000000000 0.62500000000000 0.25000000000000 112.411 > 113 117 Cd 0.12500000000000 0.12500000000000 0.75000000000000 112.411 > 113 118 Cd 0.62500000000000 0.12500000000000 0.75000000000000 112.411 > 113 119 Cd 0.12500000000000 0.62500000000000 0.75000000000000 112.411 > 113 120 Cd 0.62500000000000 0.62500000000000 0.75000000000000 112.411 > 113 121 Cd 0.12500000000000 0.37500000000000 0.25000000000000 112.411 > 121 122 Cd 0.62500000000000 0.37500000000000 0.25000000000000 112.411 > 121 123 Cd 0.12500000000000 0.87500000000000 0.25000000000000 112.411 > 121 124 Cd 0.62500000000000 0.87500000000000 0.25000000000000 112.411 > 121 125 Cd 0.12500000000000 0.37500000000000 0.75000000000000 112.411 > 121 126 Cd 0.62500000000000 0.37500000000000 0.75000000000000 112.411 > 121 127 Cd 0.12500000000000 0.87500000000000 0.75000000000000 112.411 > 121 128 Cd 0.62500000000000 0.87500000000000 0.75000000000000 112.411 > 121 129 Cd 0.37500000000000 0.12500000000000 0.25000000000000 112.411 > 129 130 Cd 0.87500000000000 0.12500000000000 0.25000000000000 112.411 > 129 131 Cd 0.37500000000000 0.62500000000000 0.25000000000000 112.411 > 129 132 Cd 0.87500000000000 0.62500000000000 0.25000000000000 112.411 > 129 133 Cd 0.37500000000000 0.12500000000000 0.75000000000000 112.411 > 129 134 Cd 0.87500000000000 0.12500000000000 0.75000000000000 112.411 > 129 135 Cd 0.37500000000000 0.62500000000000 0.75000000000000 112.411 > 129 136 Cd 0.87500000000000 0.62500000000000 0.75000000000000 112.411 > 129 137 Cd 0.37500000000000 0.37500000000000 0.25000000000000 112.411 > 137 138 Cd 0.87500000000000 0.37500000000000 0.25000000000000 112.411 > 137 139 Cd 0.37500000000000 0.87500000000000 0.25000000000000 112.411 > 137 140 Cd 0.87500000000000 0.87500000000000 0.25000000000000 112.411 > 137 141 Cd 0.37500000000000 0.37500000000000 0.75000000000000 112.411 > 137 142 Cd 0.87500000000000 0.37500000000000 0.75000000000000 112.411 > 137 143 Cd 0.37500000000000 0.87500000000000 0.75000000000000 112.411 > 137 144 Cd 0.87500000000000 0.87500000000000 0.75000000000000 112.411 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6430969 0.0000000 0.0000000 0.0000000 4.6430969 0.0000000 0.0000000 0.0000000 4.5782840 -------------------------- Born effective charges -------------------------- 1 O -2.1674542 0.0000000 0.0000000 0.0000000 -2.1674542 0.0000000 0.0000000 0.0000000 -1.9950109 2 O -2.1674542 0.0000000 0.0000000 0.0000000 -2.1674542 0.0000000 0.0000000 0.0000000 -1.9950109 3 O -2.3643241 0.0000000 -0.5578220 0.0000000 -1.6958193 0.0000000 -0.5380277 0.0000000 -2.1221286 4 O -2.3643241 0.0000000 0.5578220 0.0000000 -1.6958193 0.0000000 0.5380277 0.0000000 -2.1221286 5 O -1.6958193 0.0000000 0.0000000 0.0000000 -2.3643241 0.5578220 0.0000000 0.5380277 -2.1221286 6 O -1.6958193 0.0000000 0.0000000 0.0000000 -2.3643241 -0.5578220 0.0000000 -0.5380277 -2.1221286 7 O -1.6958193 0.0000000 0.0000000 0.0000000 -2.3643241 0.5578220 0.0000000 0.5380277 -2.1221286 8 O -2.3643241 0.0000000 -0.5578220 0.0000000 -1.6958193 0.0000000 -0.5380277 0.0000000 -2.1221286 9 O -1.6958193 0.0000000 0.0000000 0.0000000 -2.3643241 -0.5578220 0.0000000 -0.5380277 -2.1221286 10 O -2.3643241 0.0000000 0.5578220 0.0000000 -1.6958193 0.0000000 0.5380277 0.0000000 -2.1221286 11 Si 3.0181306 0.0000000 0.0000000 0.0000000 3.0181306 0.0000000 0.0000000 0.0000000 3.4149810 12 Si 3.0181306 0.0000000 0.0000000 0.0000000 3.0181306 0.0000000 0.0000000 0.0000000 3.4149810 13 Cd 2.1777533 0.0000000 0.0000000 0.0000000 2.1777533 0.0000000 0.0000000 0.0000000 2.5247021 14 Cd 2.1777533 0.0000000 0.0000000 0.0000000 2.1777533 0.0000000 0.0000000 0.0000000 2.5247021 15 Cd 2.5459285 -0.2999916 -0.1145861 -0.2999916 2.5459285 0.1145861 -0.0576268 0.0576268 2.2719210 16 Cd 2.5459285 0.2999916 -0.1145861 0.2999916 2.5459285 -0.1145861 -0.0576268 -0.0576268 2.2719210 17 Cd 2.5459285 0.2999916 0.1145861 0.2999916 2.5459285 0.1145861 0.0576268 0.0576268 2.2719210 18 Cd 2.5459285 -0.2999916 0.1145861 -0.2999916 2.5459285 -0.1145861 0.0576268 -0.0576268 2.2719210 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000008 (zzz) -0.00000008 (zzz) -0.00000008 (zzz) 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 ... [ 7 7 10 ] 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: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.995 ( -0.000 0.000 -0.000) 0.000 1.995 ( -0.000 0.000 -0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 -0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.495 ( 0.000 -0.000 -0.000) 0.000 4.495 ( 0.000 0.000 0.000) 0.000 4.526 ( 0.000 0.000 -0.000) 0.000 4.526 ( 0.000 -0.000 -0.000) 0.000 4.537 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.912 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 6.338 ( 0.000 -0.000 -0.000) 0.000 6.338 ( 0.000 0.000 0.000) 0.000 7.783 ( -0.000 0.000 -0.000) 0.000 7.783 ( 0.000 0.000 0.000) 0.000 7.848 ( 0.000 0.000 0.000) 0.000 8.817 ( 0.000 0.000 -0.000) 0.000 8.817 ( 0.000 0.000 0.000) 0.000 9.389 ( 0.000 0.000 0.000) 0.000 9.389 ( 0.000 -0.000 0.000) 0.000 9.401 ( 0.000 0.000 0.000) 0.000 9.529 ( 0.000 0.000 -0.000) 0.000 9.529 ( -0.000 0.000 0.000) 0.000 10.529 ( 0.000 0.000 0.000) 0.000 12.540 ( 0.000 0.000 0.000) 0.000 12.637 ( 0.000 0.000 0.000) 0.000 13.012 ( 0.000 0.000 0.000) 0.000 13.875 ( 0.000 0.000 0.000) 0.000 13.905 ( 0.000 0.000 -0.000) 0.000 13.905 ( 0.000 0.000 0.000) 0.000 14.246 ( 0.000 0.000 0.000) 0.000 14.246 ( 0.000 0.000 -0.000) 0.000 14.275 ( 0.000 0.000 0.000) 0.000 14.621 ( 0.000 0.000 0.000) 0.000 15.211 ( 0.000 0.000 0.000) 0.000 24.591 ( 0.000 0.000 0.000) 0.000 24.989 ( 0.000 0.000 0.000) 0.000 26.150 ( 0.000 -0.000 0.000) 0.000 26.150 ( 0.000 -0.000 0.000) 0.000 26.150 ( 0.000 -0.000 0.000) 0.000 26.150 ( 0.000 -0.000 0.000) 0.000 26.258 ( 0.000 0.000 0.000) 0.000 27.881 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.14 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 20.889 0.000 0.000) 20.889 0.579 ( 27.683 0.000 0.000) 27.683 1.152 ( 53.264 0.000 0.000) 53.264 1.405 ( 1.609 0.000 0.000) 1.609 1.988 ( -0.623 0.000 0.000) 0.623 2.329 ( -5.762 0.000 0.000) 5.762 2.433 ( 1.428 0.000 0.000) 1.428 2.614 ( -6.196 0.000 0.000) 6.196 2.681 ( -4.495 0.000 0.000) 4.495 2.872 ( 15.423 0.000 0.000) 15.423 2.876 ( 7.940 0.000 0.000) 7.940 3.358 ( 7.589 0.000 0.000) 7.589 3.724 ( 0.864 0.000 0.000) 0.864 4.113 ( -7.591 0.000 0.000) 7.591 4.262 ( -10.567 0.000 0.000) 10.567 4.423 ( -2.292 0.000 0.000) 2.292 4.445 ( -5.975 0.000 0.000) 5.975 4.669 ( 12.828 0.000 0.000) 12.828 4.814 ( -3.188 0.000 0.000) 3.188 4.896 ( 18.866 0.000 0.000) 18.866 5.071 ( 26.623 0.000 0.000) 26.623 5.638 ( 15.421 0.000 0.000) 15.421 6.331 ( -0.224 0.000 0.000) 0.224 7.601 ( -10.402 0.000 0.000) 10.402 7.715 ( -12.111 0.000 0.000) 12.111 7.821 ( 3.716 0.000 0.000) 3.716 8.736 ( -7.944 0.000 0.000) 7.944 8.793 ( -2.272 0.000 0.000) 2.272 9.084 ( -22.786 0.000 0.000) 22.786 9.126 ( 1.237 0.000 0.000) 1.237 9.384 ( -0.313 0.000 0.000) 0.313 9.502 ( -2.437 0.000 0.000) 2.437 9.567 ( -9.971 0.000 0.000) 9.971 9.574 ( -0.170 0.000 0.000) 0.170 10.714 ( 15.192 0.000 0.000) 15.192 12.439 ( -9.153 0.000 0.000) 9.153 12.717 ( 7.009 0.000 0.000) 7.009 13.021 ( 0.844 0.000 0.000) 0.844 13.772 ( -7.241 0.000 0.000) 7.241 13.956 ( 4.361 0.000 0.000) 4.361 14.185 ( -7.580 0.000 0.000) 7.580 14.249 ( 0.219 0.000 0.000) 0.219 14.358 ( 8.292 0.000 0.000) 8.292 14.661 ( 3.653 0.000 0.000) 3.653 14.747 ( 3.333 0.000 0.000) 3.333 15.192 ( -1.815 0.000 0.000) 1.815 24.613 ( 2.082 0.000 0.000) 2.082 24.972 ( -1.607 0.000 0.000) 1.607 26.150 ( 0.073 0.000 0.000) 0.073 26.152 ( 0.112 0.000 0.000) 0.112 26.169 ( 1.717 0.000 0.000) 1.717 26.254 ( -0.284 0.000 0.000) 0.284 27.670 ( 1.885 0.000 0.000) 1.885 27.868 ( -1.121 0.000 0.000) 1.121 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.29 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 18.862 0.000 0.000) 18.862 1.155 ( 26.992 0.000 0.000) 26.992 1.445 ( 1.604 0.000 0.000) 1.604 1.971 ( -0.981 0.000 0.000) 0.981 2.170 ( -8.812 0.000 0.000) 8.812 2.192 ( 44.140 0.000 0.000) 44.140 2.398 ( -5.250 0.000 0.000) 5.250 2.494 ( -4.375 0.000 0.000) 4.375 2.572 ( -5.308 0.000 0.000) 5.308 3.104 ( 12.965 0.000 0.000) 12.965 3.239 ( 16.773 0.000 0.000) 16.773 3.541 ( 9.297 0.000 0.000) 9.297 3.781 ( 5.069 0.000 0.000) 5.069 3.898 ( -12.744 0.000 0.000) 12.744 4.076 ( -7.900 0.000 0.000) 7.900 4.357 ( -1.486 0.000 0.000) 1.486 4.370 ( -4.744 0.000 0.000) 4.744 4.617 ( -10.166 0.000 0.000) 10.166 5.011 ( 18.449 0.000 0.000) 18.449 5.467 ( 30.380 0.000 0.000) 30.380 5.596 ( 17.870 0.000 0.000) 17.870 6.014 ( 18.917 0.000 0.000) 18.917 6.406 ( 11.804 0.000 0.000) 11.804 7.289 ( -18.678 0.000 0.000) 18.678 7.379 ( -18.755 0.000 0.000) 18.755 7.938 ( 7.393 0.000 0.000) 7.393 8.391 ( -28.099 0.000 0.000) 28.099 8.641 ( -15.054 0.000 0.000) 15.054 8.739 ( -2.015 0.000 0.000) 2.015 9.154 ( -0.331 0.000 0.000) 0.331 9.304 ( -12.345 0.000 0.000) 12.345 9.382 ( 0.300 0.000 0.000) 0.300 9.437 ( -3.627 0.000 0.000) 3.627 9.532 ( -3.182 0.000 0.000) 3.182 11.080 ( 18.607 0.000 0.000) 18.607 12.183 ( -14.579 0.000 0.000) 14.579 12.893 ( 8.637 0.000 0.000) 8.637 13.044 ( 1.201 0.000 0.000) 1.201 13.644 ( -3.882 0.000 0.000) 3.882 13.995 ( -9.964 0.000 0.000) 9.964 14.063 ( 5.310 0.000 0.000) 5.310 14.249 ( -0.412 0.000 0.000) 0.412 14.534 ( 7.865 0.000 0.000) 7.865 14.747 ( 3.191 0.000 0.000) 3.191 14.820 ( 4.006 0.000 0.000) 4.006 15.136 ( -3.505 0.000 0.000) 3.505 24.674 ( 3.598 0.000 0.000) 3.598 24.922 ( -3.076 0.000 0.000) 3.076 26.153 ( 0.120 0.000 0.000) 0.120 26.154 ( 0.117 0.000 0.000) 0.117 26.211 ( 1.958 0.000 0.000) 1.958 26.250 ( -0.038 0.000 0.000) 0.038 27.718 ( 2.468 0.000 0.000) 2.468 27.839 ( -1.594 0.000 0.000) 1.594 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.43 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 14.287 0.000 0.000) 14.287 1.427 ( -4.765 0.000 0.000) 4.765 1.695 ( 24.048 0.000 0.000) 24.048 1.955 ( -0.036 0.000 0.000) 0.036 2.005 ( -5.576 0.000 0.000) 5.576 2.137 ( -17.333 0.000 0.000) 17.333 2.445 ( -0.278 0.000 0.000) 0.278 2.478 ( -3.306 0.000 0.000) 3.306 3.019 ( 31.960 0.000 0.000) 31.960 3.380 ( 11.966 0.000 0.000) 11.966 3.453 ( -0.860 0.000 0.000) 0.860 3.585 ( -15.194 0.000 0.000) 15.194 3.734 ( 8.917 0.000 0.000) 8.917 3.912 ( -8.025 0.000 0.000) 8.025 3.924 ( 8.161 0.000 0.000) 8.161 4.153 ( -13.589 0.000 0.000) 13.589 4.392 ( 4.203 0.000 0.000) 4.203 4.483 ( -3.969 0.000 0.000) 3.969 5.392 ( 16.819 0.000 0.000) 16.819 5.668 ( -7.945 0.000 0.000) 7.945 6.084 ( 26.501 0.000 0.000) 26.501 6.349 ( 8.147 0.000 0.000) 8.147 6.892 ( -14.170 0.000 0.000) 14.170 6.931 ( 34.344 0.000 0.000) 34.344 6.987 ( -16.839 0.000 0.000) 16.839 7.691 ( -36.318 0.000 0.000) 36.318 8.127 ( 10.493 0.000 0.000) 10.493 8.368 ( -12.225 0.000 0.000) 12.225 8.755 ( 4.624 0.000 0.000) 4.624 8.946 ( -12.892 0.000 0.000) 12.892 9.267 ( 3.556 0.000 0.000) 3.556 9.353 ( -4.249 0.000 0.000) 4.249 9.404 ( 1.880 0.000 0.000) 1.880 9.460 ( -3.315 0.000 0.000) 3.315 11.471 ( 18.484 0.000 0.000) 18.484 11.847 ( -17.217 0.000 0.000) 17.217 13.032 ( 3.933 0.000 0.000) 3.933 13.063 ( 0.267 0.000 0.000) 0.267 13.641 ( 3.898 0.000 0.000) 3.898 13.788 ( -9.215 0.000 0.000) 9.215 14.163 ( 3.973 0.000 0.000) 3.973 14.225 ( -1.997 0.000 0.000) 1.997 14.676 ( 5.481 0.000 0.000) 5.481 14.756 ( -2.006 0.000 0.000) 2.006 14.930 ( 5.872 0.000 0.000) 5.872 15.046 ( -5.025 0.000 0.000) 5.025 24.758 ( 4.260 0.000 0.000) 4.260 24.846 ( -4.051 0.000 0.000) 4.051 26.155 ( 0.093 0.000 0.000) 0.093 26.156 ( 0.015 0.000 0.000) 0.015 26.242 ( 0.915 0.000 0.000) 0.915 26.251 ( -0.026 0.000 0.000) 0.026 27.766 ( 2.050 0.000 0.000) 2.050 27.804 ( -1.678 0.000 0.000) 1.678 ======================= Grid point 8 (5/60) ======================= q-point: ( 0.14 0.14 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 18.958 18.958 0.000) 26.811 0.864 ( 18.937 18.937 0.000) 26.782 1.428 ( 2.115 2.115 0.000) 2.991 1.481 ( 33.022 33.022 0.000) 46.700 2.073 ( 3.189 3.189 0.000) 4.510 2.301 ( -2.818 -2.818 0.000) 3.986 2.452 ( 1.806 1.806 0.000) 2.554 2.695 ( -1.416 -1.416 0.000) 2.002 2.727 ( 1.211 1.211 0.000) 1.712 2.827 ( 5.878 5.878 0.000) 8.313 2.896 ( 4.481 4.481 0.000) 6.337 3.467 ( 8.754 8.754 0.000) 12.380 3.730 ( 0.955 0.955 0.000) 1.350 4.014 ( -10.925 -10.925 0.000) 15.450 4.035 ( -6.852 -6.852 0.000) 9.691 4.393 ( -1.249 -1.249 0.000) 1.766 4.563 ( 1.370 1.370 0.000) 1.938 4.740 ( -6.154 -6.154 0.000) 8.703 4.898 ( 14.466 14.466 0.000) 20.458 5.043 ( 16.822 16.822 0.000) 23.790 5.174 ( 13.076 13.076 0.000) 18.493 5.570 ( 6.621 6.621 0.000) 9.363 6.693 ( 14.511 14.511 0.000) 20.522 7.617 ( -9.525 -9.525 0.000) 13.470 7.634 ( -7.056 -7.056 0.000) 9.979 7.657 ( -2.362 -2.362 0.000) 3.340 8.423 ( -16.797 -16.797 0.000) 23.754 8.948 ( -13.192 -13.192 0.000) 18.656 8.983 ( 3.083 3.083 0.000) 4.360 9.081 ( -2.679 -2.679 0.000) 3.789 9.145 ( -11.140 -11.140 0.000) 15.755 9.246 ( -11.554 -11.554 0.000) 16.339 9.681 ( 2.672 2.672 0.000) 3.779 9.686 ( 1.609 1.609 0.000) 2.276 10.877 ( 13.792 13.792 0.000) 19.505 12.509 ( -1.609 -1.609 0.000) 2.276 12.785 ( 6.129 6.129 0.000) 8.667 13.033 ( 1.054 1.054 0.000) 1.491 13.721 ( -4.319 -4.319 0.000) 6.108 13.815 ( -3.779 -3.779 0.000) 5.344 14.120 ( -5.922 -5.922 0.000) 8.375 14.161 ( -4.048 -4.048 0.000) 5.725 14.501 ( 8.760 8.760 0.000) 12.389 14.695 ( 3.079 3.079 0.000) 4.355 14.837 ( 4.933 4.933 0.000) 6.976 15.177 ( -1.445 -1.445 0.000) 2.043 24.634 ( 1.935 1.935 0.000) 2.737 24.957 ( -1.387 -1.387 0.000) 1.962 25.853 ( -7.617 -7.617 0.000) 10.773 26.026 ( -5.589 -5.589 0.000) 7.904 26.313 ( 7.241 7.241 0.000) 10.240 26.541 ( 7.014 7.014 0.000) 9.920 27.697 ( 2.231 2.231 0.000) 3.156 27.859 ( -0.807 -0.807 0.000) 1.142 ======================= Grid point 9 (6/60) ======================= q-point: ( 0.29 0.14 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 12.347 20.759 0.000) 24.154 1.268 ( 23.045 10.363 0.000) 25.267 1.485 ( 3.025 3.587 0.000) 4.692 2.081 ( -0.126 8.445 0.000) 8.446 2.217 ( -4.893 3.338 0.000) 5.924 2.292 ( 34.225 9.097 0.000) 35.414 2.438 ( -2.707 4.832 0.000) 5.539 2.612 ( -5.864 10.158 0.000) 11.729 2.622 ( -3.070 3.537 0.000) 4.684 3.079 ( 11.357 -1.571 0.000) 11.465 3.136 ( 15.466 -6.193 0.000) 16.660 3.673 ( 9.930 9.506 0.000) 13.746 3.783 ( 3.831 0.352 0.000) 3.848 3.841 ( -11.481 -5.148 0.000) 12.582 3.907 ( 0.343 -9.301 0.000) 9.307 4.357 ( -4.204 -0.433 0.000) 4.226 4.498 ( -4.794 8.847 0.000) 10.062 4.551 ( -8.977 -6.227 0.000) 10.925 5.227 ( 16.714 18.564 0.000) 24.979 5.551 ( 28.027 7.668 0.000) 29.057 5.619 ( 24.352 -14.062 0.000) 28.120 5.778 ( 10.090 11.523 0.000) 15.316 6.901 ( 9.281 27.108 0.000) 28.653 7.301 ( -18.430 0.502 0.000) 18.437 7.318 ( -18.277 -5.535 0.000) 19.096 7.774 ( 7.180 -13.544 0.000) 15.330 8.104 ( -13.591 -24.241 0.000) 27.791 8.481 ( -26.181 -4.131 0.000) 26.505 8.902 ( -11.789 -17.702 0.000) 21.268 8.904 ( -9.210 0.326 0.000) 9.216 9.065 ( 0.735 -11.422 0.000) 11.445 9.164 ( -0.022 -15.298 0.000) 15.298 9.673 ( -1.437 12.096 0.000) 12.181 9.696 ( -0.591 8.229 0.000) 8.251 11.220 ( 17.896 12.193 0.000) 21.655 12.319 ( -14.181 9.179 0.000) 16.893 12.941 ( 7.751 4.431 0.000) 8.927 13.061 ( 1.470 1.582 0.000) 2.159 13.630 ( -3.271 -1.410 0.000) 3.562 13.846 ( 3.532 -13.574 0.000) 14.026 13.967 ( -7.337 -4.499 0.000) 8.606 14.100 ( -2.186 -9.878 0.000) 10.117 14.673 ( 7.280 9.049 0.000) 11.613 14.777 ( 4.254 2.235 0.000) 4.805 14.918 ( 2.958 6.996 0.000) 7.596 15.132 ( -2.801 -0.356 0.000) 2.823 24.690 ( 3.313 1.504 0.000) 3.638 24.914 ( -2.705 -0.789 0.000) 2.818 25.787 ( -0.353 -15.010 0.000) 15.014 25.926 ( -4.024 -10.871 0.000) 11.592 26.451 ( 5.713 11.978 0.000) 13.271 26.602 ( 0.537 13.797 0.000) 13.807 27.749 ( 2.497 2.815 0.000) 3.763 27.839 ( -0.976 0.147 0.000) 0.987 ======================= Grid point 10 (7/60) ======================= q-point: ( 0.43 0.14 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 8.721 13.333 0.000) 15.932 1.500 ( -1.119 6.203 0.000) 6.303 1.759 ( 21.551 5.868 0.000) 22.336 2.065 ( -0.918 8.313 0.000) 8.364 2.116 ( -3.902 9.269 0.000) 10.057 2.177 ( -15.466 5.087 0.000) 16.281 2.533 ( -1.429 7.742 0.000) 7.873 2.543 ( -1.912 5.267 0.000) 5.603 3.044 ( 28.059 2.861 0.000) 28.205 3.317 ( 9.945 -5.105 0.000) 11.179 3.353 ( 2.926 -6.666 0.000) 7.280 3.547 ( -15.829 -2.802 0.000) 16.075 3.841 ( 2.240 -1.800 0.000) 2.874 3.845 ( 4.435 7.413 0.000) 8.639 3.999 ( 5.578 2.674 0.000) 6.186 4.152 ( -11.450 0.257 0.000) 11.453 4.434 ( -0.393 4.262 0.000) 4.280 4.461 ( -1.793 -1.657 0.000) 2.441 5.566 ( 14.493 14.694 0.000) 20.639 5.783 ( -4.867 6.027 0.000) 7.747 6.101 ( 21.262 0.993 0.000) 21.285 6.157 ( 17.525 -8.021 0.000) 19.273 6.904 ( -15.616 2.900 0.000) 15.883 6.924 ( -16.328 -3.639 0.000) 16.729 7.213 ( 20.700 17.581 0.000) 27.158 7.728 ( -25.062 -1.352 0.000) 25.099 7.925 ( 6.521 -16.340 0.000) 17.593 8.066 ( -9.773 -17.708 0.000) 20.226 8.700 ( -5.502 -16.849 0.000) 17.725 8.719 ( -6.598 -8.107 0.000) 10.453 9.100 ( 2.275 -14.039 0.000) 14.222 9.146 ( -1.784 -13.857 0.000) 13.972 9.656 ( 0.043 15.508 0.000) 15.508 9.673 ( -1.297 13.415 0.000) 13.477 11.603 ( 18.298 11.341 0.000) 21.528 11.979 ( -17.470 10.906 0.000) 20.595 13.065 ( 3.356 3.129 0.000) 4.589 13.087 ( 0.671 2.216 0.000) 2.315 13.626 ( 3.434 -1.446 0.000) 3.726 13.758 ( -8.099 -2.968 0.000) 8.625 13.976 ( 4.288 -14.137 0.000) 14.773 14.051 ( -2.826 -12.942 0.000) 13.247 14.795 ( 4.212 7.823 0.000) 8.885 14.837 ( 0.566 4.431 0.000) 4.467 14.979 ( 3.458 5.040 0.000) 6.112 15.061 ( -3.893 1.539 0.000) 4.186 24.767 ( 3.869 0.829 0.000) 3.957 24.847 ( -3.623 0.012 0.000) 3.623 25.805 ( 1.781 -16.141 0.000) 16.239 25.854 ( -2.852 -14.455 0.000) 14.733 26.546 ( 3.275 14.563 0.000) 14.926 26.592 ( -1.312 15.262 0.000) 15.319 27.793 ( 1.632 2.601 0.000) 3.070 27.819 ( -0.974 1.514 0.000) 1.800 ======================= Grid point 16 (8/60) ======================= q-point: ( 0.29 0.29 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 11.351 11.351 0.000) 16.053 1.538 ( 10.947 10.947 0.000) 15.481 1.598 ( 10.280 10.280 0.000) 14.538 2.206 ( 2.797 2.797 0.000) 3.956 2.280 ( 2.498 2.498 0.000) 3.533 2.455 ( 2.864 2.864 0.000) 4.050 2.624 ( -2.021 -2.021 0.000) 2.859 2.722 ( 20.018 20.018 0.000) 28.310 2.757 ( -0.517 -0.517 0.000) 0.731 3.106 ( 4.803 4.803 0.000) 6.793 3.126 ( 7.206 7.206 0.000) 10.191 3.689 ( -8.489 -8.489 0.000) 12.005 3.817 ( 2.460 2.460 0.000) 3.479 3.837 ( 4.444 4.444 0.000) 6.285 3.885 ( 9.400 9.400 0.000) 13.294 4.365 ( -9.387 -9.387 0.000) 13.275 4.374 ( 0.720 0.720 0.000) 1.018 4.615 ( 0.690 0.690 0.000) 0.976 5.498 ( 4.268 4.268 0.000) 6.036 5.670 ( 19.138 19.138 0.000) 27.065 5.771 ( 13.970 13.970 0.000) 19.757 6.085 ( 13.801 13.801 0.000) 19.518 7.158 ( -9.941 -9.941 0.000) 14.059 7.208 ( -9.847 -9.847 0.000) 13.925 7.369 ( 13.889 13.889 0.000) 19.642 7.552 ( -2.020 -2.020 0.000) 2.857 7.608 ( -19.131 -19.131 0.000) 27.056 8.330 ( -12.538 -12.538 0.000) 17.731 8.536 ( -16.549 -16.549 0.000) 23.403 8.665 ( -15.675 -15.675 0.000) 22.168 8.844 ( -7.860 -7.860 0.000) 11.115 8.972 ( -6.294 -6.294 0.000) 8.901 9.847 ( 5.657 5.657 0.000) 8.000 9.853 ( 5.540 5.540 0.000) 7.834 11.532 ( 16.468 16.468 0.000) 23.289 12.404 ( -3.149 -3.149 0.000) 4.453 13.059 ( 6.016 6.016 0.000) 8.508 13.106 ( 2.475 2.475 0.000) 3.500 13.590 ( -1.975 -1.975 0.000) 2.793 13.638 ( -4.159 -4.159 0.000) 5.881 13.847 ( -6.708 -6.708 0.000) 9.486 13.911 ( -7.723 -7.723 0.000) 10.922 14.837 ( 3.318 3.318 0.000) 4.692 14.839 ( 6.250 6.250 0.000) 8.838 15.042 ( 4.417 4.417 0.000) 6.247 15.123 ( -0.481 -0.481 0.000) 0.680 24.733 ( 2.494 2.494 0.000) 3.527 24.888 ( -1.661 -1.661 0.000) 2.349 25.584 ( -4.966 -4.966 0.000) 7.024 25.731 ( -7.648 -7.648 0.000) 10.816 26.666 ( 8.128 8.128 0.000) 11.495 26.784 ( 4.431 4.431 0.000) 6.266 27.818 ( 3.194 3.194 0.000) 4.517 27.849 ( 0.810 0.810 0.000) 1.146 ======================= Grid point 17 (9/60) ======================= q-point: ( 0.43 0.29 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 2.863 7.136 0.000) 7.689 1.657 ( 2.716 10.153 0.000) 10.510 1.929 ( 16.525 10.217 0.000) 19.428 2.198 ( -5.911 5.823 0.000) 8.297 2.320 ( 1.346 9.011 0.000) 9.111 2.372 ( -5.990 9.695 0.000) 11.396 2.613 ( 1.747 -0.863 0.000) 1.949 2.677 ( -4.364 2.485 0.000) 5.022 3.163 ( 18.449 7.759 0.000) 20.014 3.228 ( 5.944 -1.569 0.000) 6.148 3.268 ( 2.657 -0.380 0.000) 2.684 3.482 ( -11.556 -3.025 0.000) 11.946 3.880 ( 4.737 6.404 0.000) 7.965 3.996 ( -2.342 7.148 0.000) 7.522 4.038 ( 10.077 1.605 0.000) 10.204 4.165 ( -5.306 0.328 0.000) 5.316 4.444 ( 4.292 0.978 0.000) 4.402 4.548 ( -5.305 5.328 0.000) 7.519 5.708 ( 12.056 -7.175 0.000) 14.030 5.859 ( 0.223 7.770 0.000) 7.773 6.114 ( 13.123 1.548 0.000) 13.214 6.251 ( 0.551 8.127 0.000) 8.146 6.941 ( -6.769 6.644 0.000) 9.484 6.969 ( -8.455 3.171 0.000) 9.030 7.425 ( 0.887 -17.886 0.000) 17.908 7.481 ( -0.156 3.193 0.000) 3.197 7.688 ( 9.467 2.125 0.000) 9.703 7.976 ( -17.887 2.309 0.000) 18.035 8.300 ( -2.966 -21.196 0.000) 21.402 8.402 ( -9.863 -20.318 0.000) 22.585 8.769 ( 0.586 -15.404 0.000) 15.415 8.842 ( -5.560 -14.242 0.000) 15.289 9.923 ( 1.712 9.414 0.000) 9.568 9.924 ( 1.558 9.492 0.000) 9.619 11.883 ( 16.579 14.035 0.000) 21.722 12.208 ( -13.750 8.787 0.000) 16.318 13.152 ( 1.672 3.868 0.000) 4.214 13.154 ( 2.230 4.910 0.000) 5.393 13.583 ( 2.148 -2.507 0.000) 3.302 13.642 ( 1.067 -9.138 0.000) 9.200 13.714 ( -3.773 -7.785 0.000) 8.651 13.775 ( -5.516 -12.334 0.000) 13.512 14.903 ( 2.460 2.346 0.000) 3.400 14.920 ( 1.294 3.574 0.000) 3.801 15.102 ( 1.421 5.325 0.000) 5.512 15.115 ( -0.245 3.391 0.000) 3.400 24.790 ( 2.772 1.255 0.000) 3.043 24.845 ( -2.430 -0.219 0.000) 2.440 25.547 ( 0.879 -8.364 0.000) 8.410 25.605 ( -4.419 -9.176 0.000) 10.185 26.787 ( 3.576 8.212 0.000) 8.956 26.824 ( -0.056 6.983 0.000) 6.983 27.866 ( 1.152 3.791 0.000) 3.963 27.868 ( 0.712 2.905 0.000) 2.991 ======================= Grid point 24 (10/60) ======================= q-point: ( 0.43 0.43 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 3.663 3.663 0.000) 5.181 1.787 ( 2.267 2.267 0.000) 3.206 2.169 ( 11.834 11.834 0.000) 16.736 2.323 ( 2.631 2.631 0.000) 3.720 2.468 ( -0.259 -0.259 0.000) 0.366 2.470 ( 4.750 4.750 0.000) 6.717 2.546 ( -1.516 -1.516 0.000) 2.144 2.605 ( -7.124 -7.124 0.000) 10.074 3.232 ( 2.433 2.433 0.000) 3.441 3.275 ( -0.890 -0.890 0.000) 1.259 3.329 ( 5.868 5.868 0.000) 8.298 3.423 ( -3.148 -3.148 0.000) 4.452 4.080 ( 6.399 6.399 0.000) 9.050 4.081 ( 5.467 5.467 0.000) 7.732 4.134 ( 2.056 2.056 0.000) 2.907 4.140 ( -0.404 -0.404 0.000) 0.572 4.518 ( 5.153 5.153 0.000) 7.287 4.599 ( -1.215 -1.215 0.000) 1.718 5.665 ( 4.021 4.021 0.000) 5.687 5.820 ( -7.738 -7.738 0.000) 10.943 6.141 ( 0.115 0.115 0.000) 0.162 6.230 ( -7.501 -7.501 0.000) 10.608 7.112 ( 8.972 8.972 0.000) 12.688 7.165 ( 7.600 7.600 0.000) 10.748 7.278 ( 8.615 8.615 0.000) 12.184 7.522 ( 0.317 0.317 0.000) 0.448 7.769 ( -5.311 -5.311 0.000) 7.511 7.941 ( -2.462 -2.462 0.000) 3.482 7.951 ( -17.970 -17.970 0.000) 25.414 7.996 ( -3.412 -3.412 0.000) 4.826 8.535 ( -5.152 -5.152 0.000) 7.287 8.585 ( -8.950 -8.950 0.000) 12.657 10.053 ( 2.997 2.997 0.000) 4.239 10.053 ( 2.967 2.967 0.000) 4.196 12.149 ( 10.536 10.536 0.000) 14.899 12.287 ( -1.783 -1.783 0.000) 2.522 13.231 ( 2.953 2.953 0.000) 4.177 13.242 ( 2.432 2.432 0.000) 3.440 13.503 ( -1.867 -1.867 0.000) 2.640 13.542 ( -0.483 -0.483 0.000) 0.683 13.566 ( -6.984 -6.984 0.000) 9.878 13.592 ( -4.667 -4.667 0.000) 6.601 14.943 ( 1.429 1.429 0.000) 2.021 14.956 ( 0.317 0.317 0.000) 0.448 15.176 ( 1.825 1.825 0.000) 2.580 15.178 ( 1.772 1.772 0.000) 2.506 24.816 ( 1.157 1.157 0.000) 1.636 24.836 ( -0.707 -0.707 0.000) 1.000 25.446 ( -1.611 -1.611 0.000) 2.278 25.470 ( -3.770 -3.770 0.000) 5.331 26.896 ( 2.550 2.550 0.000) 3.607 26.907 ( 1.455 1.455 0.000) 2.058 27.923 ( 1.808 1.808 0.000) 2.558 27.927 ( 1.560 1.560 0.000) 2.207 ======================= Grid point 49 (11/60) ======================= q-point: ( 0.00 0.00 0.10) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 0.000 0.000 27.353) 27.353 0.562 ( -0.000 0.000 27.353) 27.353 1.083 ( 0.000 0.000 52.687) 52.687 1.391 ( 0.000 0.000 0.305) 0.305 1.977 ( 0.000 0.000 -1.841) 1.841 1.977 ( 0.000 0.000 -1.841) 1.841 2.234 ( -0.000 -0.000 -14.069) 14.069 2.685 ( 0.000 0.000 0.016) 0.016 2.685 ( 0.000 0.000 0.016) 0.016 2.793 ( -0.000 -0.000 4.443) 4.443 2.793 ( -0.000 -0.000 4.443) 4.443 3.314 ( 0.000 0.000 4.616) 4.616 3.545 ( 0.000 0.000 -15.012) 15.012 4.142 ( -0.000 -0.000 -15.282) 15.282 4.142 ( -0.000 -0.000 -15.282) 15.282 4.284 ( 0.000 0.000 0.645) 0.645 4.658 ( -0.000 -0.000 -18.571) 18.571 4.791 ( -0.000 -0.000 8.338) 8.338 4.912 ( 0.000 0.000 23.846) 23.846 4.945 ( 0.000 0.000 22.083) 22.083 4.945 ( 0.000 0.000 22.083) 22.083 5.777 ( 0.000 0.000 25.144) 25.144 6.364 ( 0.000 0.000 2.695) 2.695 6.364 ( 0.000 0.000 2.695) 2.695 7.681 ( 0.000 0.000 -9.881) 9.881 7.681 ( 0.000 0.000 -9.881) 9.881 8.798 ( 0.000 0.000 -2.287) 2.287 8.798 ( 0.000 0.000 -2.287) 2.287 9.263 ( 0.000 0.000 -10.173) 10.173 9.263 ( 0.000 0.000 -10.173) 10.173 9.371 ( 0.000 0.000 -8.785) 8.785 9.435 ( -0.000 -0.000 3.356) 3.356 9.547 ( -0.000 0.000 -0.016) 0.016 9.547 ( 0.000 -0.000 -0.016) 0.016 10.479 ( -0.000 -0.000 -5.009) 5.009 12.518 ( 0.000 0.000 -2.104) 2.104 12.542 ( 0.000 0.000 -8.980) 8.980 13.007 ( 0.000 0.000 -0.538) 0.538 13.895 ( 0.000 0.000 -0.809) 0.809 13.895 ( 0.000 0.000 -0.809) 0.809 14.123 ( 0.000 0.000 -5.421) 5.421 14.273 ( -0.000 0.000 2.372) 2.372 14.273 ( 0.000 -0.000 2.372) 2.372 14.452 ( 0.000 0.000 9.980) 9.980 14.695 ( -0.000 -0.000 6.869) 6.869 16.265 ( 0.000 0.000 -0.999) 0.999 24.580 ( 0.000 0.000 -0.976) 0.976 24.999 ( -0.000 -0.000 0.956) 0.956 26.144 ( 0.000 0.000 -0.281) 0.281 26.144 ( -0.000 0.000 -0.281) 0.281 26.156 ( 0.000 0.000 0.253) 0.253 26.156 ( 0.000 0.000 0.253) 0.253 26.303 ( 0.000 0.000 4.390) 4.390 29.475 ( 0.000 0.000 -1.722) 1.722 ======================= Grid point 50 (12/60) ======================= q-point: ( 0.14 0.00 0.10) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 12.415 0.000 20.878) 24.290 0.713 ( 17.015 0.000 16.519) 23.715 1.409 ( 1.631 0.000 0.328) 1.663 1.586 ( 37.218 0.000 33.737) 50.233 1.973 ( -0.340 0.000 -1.723) 1.756 2.214 ( -1.816 0.000 -10.465) 10.621 2.266 ( 10.878 0.000 -11.161) 15.585 2.615 ( -6.223 0.000 1.146) 6.328 2.725 ( -5.381 0.000 3.378) 6.353 2.827 ( 11.337 0.000 -0.637) 11.355 2.930 ( 12.434 0.000 2.577) 12.698 3.407 ( 7.620 0.000 4.553) 8.877 3.531 ( -0.495 0.000 -15.323) 15.331 4.171 ( -0.246 0.000 -10.269) 10.272 4.173 ( 0.571 0.000 -10.277) 10.292 4.210 ( -6.604 0.000 0.169) 6.606 4.531 ( -6.260 0.000 -7.042) 9.422 4.681 ( -0.358 0.000 1.051) 1.110 4.719 ( -0.487 0.000 12.419) 12.428 5.091 ( 8.804 0.000 16.272) 18.501 5.367 ( 22.594 0.000 21.890) 31.459 5.899 ( 13.963 0.000 20.659) 24.935 6.366 ( 0.979 0.000 3.854) 3.976 7.086 ( 21.859 0.000 -24.404) 32.763 7.643 ( -1.709 0.000 -9.945) 10.091 7.726 ( 4.232 0.000 -9.245) 10.168 8.640 ( -9.198 0.000 -7.776) 12.044 8.701 ( -9.734 0.000 -4.083) 10.556 9.055 ( -18.073 0.000 -3.025) 18.325 9.131 ( -5.509 0.000 -4.013) 6.816 9.370 ( -1.734 0.000 -0.476) 1.799 9.375 ( -3.488 0.000 -8.764) 9.433 9.549 ( -3.826 0.000 -2.570) 4.609 9.567 ( -0.864 0.000 -0.829) 1.197 10.668 ( 15.526 0.000 -4.589) 16.190 12.418 ( -9.124 0.000 -2.054) 9.353 12.620 ( 6.908 0.000 -9.068) 11.400 13.003 ( 0.165 0.000 -1.605) 1.613 13.847 ( -5.227 0.000 1.663) 5.485 13.945 ( 4.362 0.000 -0.851) 4.444 14.033 ( -6.410 0.000 -3.921) 7.514 14.273 ( -0.085 0.000 2.072) 2.074 14.339 ( 7.094 0.000 -0.768) 7.135 14.606 ( 8.449 0.000 0.875) 8.494 14.741 ( 4.289 0.000 7.243) 8.418 15.816 ( -23.844 0.000 24.118) 33.915 24.603 ( 2.132 0.000 -0.932) 2.326 24.979 ( -1.789 0.000 0.726) 1.931 26.146 ( 0.146 0.000 -0.248) 0.288 26.156 ( 0.053 0.000 0.234) 0.240 26.162 ( 1.446 0.000 -0.652) 1.586 26.225 ( 0.481 0.000 -2.702) 2.745 26.800 ( 32.317 0.000 -19.875) 37.939 28.853 ( -35.091 0.000 28.426) 45.160 ======================= Grid point 51 (13/60) ======================= q-point: ( 0.29 0.00 0.10) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 14.882 0.000 12.794) 19.625 1.169 ( 24.109 0.000 3.563) 24.371 1.450 ( 1.792 0.000 0.428) 1.843 1.968 ( -0.043 0.000 -0.518) 0.520 2.154 ( -4.130 0.000 -2.129) 4.646 2.287 ( 4.938 0.000 -3.817) 6.242 2.442 ( 28.160 0.000 15.397) 32.095 2.473 ( -5.835 0.000 -0.188) 5.838 2.597 ( -6.468 0.000 1.895) 6.740 3.084 ( 12.953 0.000 -1.511) 13.041 3.258 ( 16.017 0.000 1.102) 16.054 3.545 ( 1.400 0.000 -15.295) 15.359 3.590 ( 9.203 0.000 4.386) 10.194 4.013 ( -10.354 0.000 -0.337) 10.360 4.090 ( -6.641 0.000 -11.621) 13.385 4.105 ( -6.102 0.000 0.892) 6.167 4.504 ( 1.915 0.000 4.968) 5.324 4.682 ( -1.551 0.000 3.712) 4.023 4.919 ( 16.845 0.000 -3.598) 17.225 5.369 ( 18.835 0.000 -1.339) 18.883 5.729 ( 7.217 0.000 8.677) 11.286 6.251 ( 15.799 0.000 14.669) 21.559 6.508 ( 16.293 0.000 10.372) 19.314 7.060 ( -12.593 0.000 -8.719) 15.317 7.550 ( -10.362 0.000 5.133) 11.564 7.853 ( 7.232 0.000 -7.893) 10.705 8.346 ( -23.761 0.000 -4.981) 24.278 8.570 ( 1.907 0.000 -15.784) 15.898 8.681 ( -15.559 0.000 3.998) 16.064 9.056 ( -2.103 0.000 -7.937) 8.211 9.226 ( -10.378 0.000 -5.973) 11.974 9.354 ( 0.062 0.000 -2.459) 2.459 9.404 ( -7.648 0.000 -3.371) 8.357 9.515 ( -3.582 0.000 -1.655) 3.946 11.041 ( 18.988 0.000 -3.821) 19.369 12.162 ( -14.667 0.000 -2.109) 14.818 12.796 ( 8.897 0.000 -9.122) 12.742 13.016 ( 0.738 0.000 -3.222) 3.305 13.727 ( -4.817 0.000 5.699) 7.462 13.890 ( -7.113 0.000 -4.801) 8.582 14.054 ( 5.468 0.000 -0.763) 5.521 14.264 ( -0.887 0.000 1.317) 1.588 14.502 ( 7.583 0.000 -2.201) 7.896 14.720 ( 2.451 0.000 -1.957) 3.136 14.871 ( 7.741 0.000 8.040) 11.161 15.455 ( -12.438 0.000 20.646) 24.103 24.666 ( 3.705 0.000 -0.779) 3.786 24.925 ( -3.287 0.000 0.296) 3.301 26.150 ( 0.220 0.000 -0.156) 0.270 26.157 ( 0.034 0.000 0.174) 0.177 26.197 ( 1.616 0.000 -1.344) 2.101 26.231 ( 0.268 0.000 -1.716) 1.737 27.331 ( 19.374 0.000 -14.920) 24.453 28.296 ( -19.713 0.000 21.269) 28.999 ======================= Grid point 52 (14/60) ======================= q-point: ( 0.43 0.00 0.10) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 11.301 0.000 6.593) 13.084 1.448 ( -3.068 0.000 1.801) 3.558 1.669 ( 22.801 0.000 -1.558) 22.854 1.979 ( 1.479 0.000 2.275) 2.714 2.048 ( -5.072 0.000 4.006) 6.463 2.090 ( -16.341 0.000 -4.239) 16.881 2.414 ( 0.361 0.000 -2.210) 2.240 2.473 ( -4.833 0.000 -0.338) 4.844 3.085 ( 25.147 0.000 4.954) 25.631 3.365 ( 12.910 0.000 -1.447) 12.991 3.439 ( -5.630 0.000 -3.988) 6.900 3.532 ( -0.929 0.000 -3.995) 4.101 3.780 ( 8.805 0.000 4.047) 9.691 3.867 ( -2.397 0.000 -4.563) 5.154 3.922 ( -7.750 0.000 -13.349) 15.436 3.955 ( -7.852 0.000 3.495) 8.595 4.563 ( 3.613 0.000 11.571) 12.122 4.635 ( -2.671 0.000 11.550) 11.855 5.313 ( 18.869 0.000 -5.913) 19.773 5.650 ( -11.910 0.000 -2.018) 12.080 5.833 ( 23.885 0.000 -14.238) 27.807 6.290 ( -15.640 0.000 -11.397) 19.352 6.976 ( 9.311 0.000 15.189) 17.816 7.035 ( 30.513 0.000 8.775) 31.749 7.263 ( -15.131 0.000 15.061) 21.349 7.685 ( -29.245 0.000 -1.682) 29.294 8.120 ( 9.706 0.000 -0.103) 9.707 8.380 ( -13.655 0.000 2.093) 13.814 8.669 ( 7.603 0.000 -9.142) 11.891 8.894 ( -12.899 0.000 -5.567) 14.049 9.143 ( 3.606 0.000 -9.697) 10.346 9.258 ( -6.481 0.000 -8.193) 10.446 9.375 ( 1.967 0.000 -2.751) 3.382 9.435 ( -3.614 0.000 -2.374) 4.323 11.440 ( 18.817 0.000 -3.061) 19.065 11.822 ( -17.449 0.000 -2.455) 17.621 12.954 ( 5.526 0.000 -7.934) 9.669 13.019 ( -0.930 0.000 -5.188) 5.271 13.678 ( 0.560 0.000 3.921) 3.961 13.749 ( -5.724 0.000 -1.106) 5.830 14.159 ( 4.324 0.000 -0.333) 4.337 14.230 ( -2.475 0.000 0.419) 2.510 14.641 ( 5.457 0.000 -2.426) 5.972 14.722 ( -2.096 0.000 -2.297) 3.109 15.046 ( 8.747 0.000 10.225) 13.456 15.235 ( -9.377 0.000 14.428) 17.207 24.753 ( 4.421 0.000 -0.509) 4.450 24.845 ( -4.250 0.000 -0.137) 4.252 26.154 ( 0.187 0.000 -0.037) 0.191 26.157 ( -0.072 0.000 0.079) 0.107 26.224 ( 0.915 0.000 -1.692) 1.924 26.234 ( -0.073 0.000 -1.520) 1.522 27.670 ( 14.033 0.000 -3.310) 14.418 27.955 ( -14.004 0.000 8.454) 16.358 ======================= Grid point 57 (15/60) ======================= q-point: ( 0.14 0.14 0.10) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 14.614 14.614 6.383) 21.631 1.010 ( 15.227 15.227 13.200) 25.258 1.432 ( 2.158 2.158 0.408) 3.080 1.859 ( 24.614 24.614 28.341) 44.887 2.052 ( 3.112 3.112 -2.465) 5.045 2.214 ( -0.148 -0.148 -7.585) 7.588 2.324 ( 5.252 5.252 -9.232) 11.849 2.724 ( -0.059 -0.059 3.194) 3.195 2.744 ( 1.619 1.619 1.084) 2.533 2.860 ( 4.691 4.691 2.767) 7.188 2.873 ( 3.563 3.563 -0.976) 5.132 3.512 ( 8.198 8.198 3.438) 12.093 3.523 ( -0.077 -0.077 -15.037) 15.037 3.974 ( -10.481 -10.481 -5.741) 15.895 4.141 ( -5.721 -5.721 5.015) 9.519 4.259 ( 3.107 3.107 -10.259) 11.160 4.569 ( 1.795 1.795 -14.117) 14.344 4.624 ( -0.619 -0.619 6.971) 7.026 4.804 ( 5.295 5.295 0.703) 7.521 5.259 ( 12.803 12.803 17.481) 25.167 5.476 ( 10.375 10.375 22.900) 27.198 5.779 ( 3.486 3.486 15.363) 16.134 6.795 ( 16.671 16.671 10.391) 25.765 7.099 ( 2.363 2.363 -27.223) 27.427 7.552 ( -6.129 -6.129 -8.015) 11.806 7.794 ( 2.892 2.892 -3.539) 5.409 8.401 ( -16.732 -16.732 -2.459) 23.790 8.632 ( -8.668 -8.668 -17.030) 20.983 8.982 ( -5.175 -5.175 2.547) 7.750 9.014 ( -10.986 -10.986 -10.912) 18.985 9.243 ( -12.704 -12.704 -1.773) 18.053 9.247 ( -3.945 -3.945 3.282) 6.473 9.523 ( 4.057 4.057 -6.483) 8.657 9.767 ( 4.457 4.457 0.056) 6.304 10.829 ( 13.698 13.698 -4.788) 19.955 12.416 ( -2.898 -2.898 -6.373) 7.578 12.687 ( 5.994 5.994 -9.179) 12.494 13.009 ( 0.601 0.601 -2.153) 2.314 13.813 ( -3.455 -3.455 -0.053) 4.886 13.846 ( -4.051 -4.051 7.459) 9.405 13.988 ( -4.194 -4.194 -5.858) 8.336 14.182 ( -4.274 -4.274 1.896) 6.335 14.483 ( 8.735 8.735 -1.364) 12.429 14.722 ( 7.468 7.468 -1.839) 10.720 14.776 ( 3.400 3.400 7.457) 8.873 15.640 ( -12.225 -12.225 24.170) 29.717 24.625 ( 1.976 1.976 -0.896) 2.934 24.963 ( -1.514 -1.514 0.580) 2.218 25.864 ( -7.736 -7.736 1.027) 10.989 26.022 ( -5.600 -5.600 -0.320) 7.925 26.307 ( 7.183 7.183 -0.567) 10.174 26.580 ( 7.223 7.223 3.803) 10.900 26.983 ( 18.743 18.743 -27.094) 37.903 28.590 ( -18.870 -18.870 27.672) 38.443 ======================= Grid point 58 (16/60) ======================= q-point: ( 0.29 0.14 0.10) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 17.838 12.340 0.596) 21.699 1.311 ( 15.165 12.457 6.948) 20.819 1.490 ( 3.028 3.545 0.493) 4.688 2.076 ( 0.328 7.753 -1.210) 7.854 2.198 ( -1.630 3.627 -1.698) 4.324 2.306 ( 1.198 2.279 -6.595) 7.080 2.524 ( 18.967 8.233 12.285) 24.051 2.612 ( -5.187 9.883 2.418) 11.420 2.670 ( 0.040 7.291 5.037) 8.862 3.047 ( 11.476 -2.771 -2.483) 12.064 3.154 ( 14.857 -6.659 1.447) 16.345 3.532 ( 0.598 -0.828 -14.931) 14.966 3.712 ( 9.460 8.886 3.166) 13.360 3.839 ( -1.624 -10.740 -7.607) 13.261 3.981 ( -8.745 -3.784 4.028) 10.345 4.257 ( -5.194 5.760 -5.650) 9.595 4.529 ( -0.119 0.320 3.596) 3.612 4.643 ( -0.917 -2.196 5.583) 6.069 5.066 ( 17.912 12.651 -12.262) 25.124 5.492 ( 13.035 11.246 5.050) 17.941 5.878 ( 16.422 6.598 12.249) 21.523 5.921 ( 11.390 -7.826 13.097) 19.040 6.898 ( -3.118 14.543 -8.768) 17.266 7.128 ( -0.629 9.133 2.823) 9.580 7.443 ( -6.308 -9.210 0.512) 11.175 7.777 ( -2.511 -6.951 1.379) 7.518 8.084 ( -12.513 -21.707 -2.008) 25.135 8.381 ( -13.164 -6.509 -11.695) 18.773 8.807 ( -7.402 -17.390 -10.281) 21.515 8.862 ( -6.286 4.239 -1.203) 7.677 8.971 ( -10.741 -17.302 -3.526) 20.667 9.171 ( -4.715 -9.345 -2.356) 10.729 9.589 ( 2.474 11.635 -3.416) 12.376 9.771 ( -2.588 11.181 1.769) 11.612 11.172 ( 17.953 11.472 -4.760) 21.830 12.245 ( -12.720 5.762 -6.299) 15.319 12.842 ( 7.932 4.175 -9.296) 12.913 13.028 ( 1.015 1.155 -3.505) 3.828 13.712 ( -4.392 -1.504 5.287) 7.036 13.829 ( -2.408 -7.566 0.010) 7.940 13.907 ( -0.078 -7.578 -2.332) 7.929 14.115 ( -2.539 -9.906 1.391) 10.321 14.651 ( 7.071 9.571 -1.768) 12.030 14.824 ( 2.418 6.927 -0.276) 7.342 14.899 ( 7.414 2.764 5.786) 9.802 15.410 ( -9.518 -3.825 18.763) 21.384 24.682 ( 3.409 1.524 -0.764) 3.811 24.916 ( -2.894 -0.850 0.234) 3.025 25.789 ( -0.744 -14.522 0.271) 14.543 25.922 ( -4.053 -10.816 -0.366) 11.556 26.445 ( 5.797 12.213 -0.606) 13.533 26.622 ( -0.327 16.156 1.620) 16.241 27.381 ( 16.858 5.181 -16.248) 23.980 28.225 ( -15.184 -6.039 17.983) 24.299 ======================= Grid point 59 (17/60) ======================= q-point: ( 0.43 0.14 0.10) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 7.736 11.352 3.741) 14.238 1.516 ( -0.126 5.885 1.435) 6.058 1.712 ( 19.717 4.246 -3.228) 20.425 2.063 ( -8.612 3.129 -2.301) 9.447 2.116 ( -1.954 9.512 0.371) 9.718 2.181 ( -5.831 8.330 2.278) 10.420 2.507 ( -1.582 7.467 -2.198) 7.943 2.535 ( -3.505 5.118 -0.328) 6.212 3.107 ( 20.242 2.516 3.929) 20.773 3.300 ( 11.348 -5.396 -0.969) 12.603 3.347 ( 0.809 -6.831 -1.511) 7.042 3.494 ( -4.387 -1.978 -5.330) 7.181 3.793 ( -2.016 -3.677 -5.766) 7.129 3.821 ( -2.790 0.241 -2.649) 3.855 3.948 ( 7.127 6.824 -2.002) 10.068 4.091 ( -7.807 7.247 -0.632) 10.671 4.569 ( 2.458 0.169 10.510) 10.795 4.611 ( -1.529 -1.397 10.955) 11.149 5.459 ( 17.981 12.186 -10.408) 24.086 5.730 ( -1.963 5.140 -3.837) 6.708 5.943 ( 10.456 10.690 -7.446) 16.704 6.206 ( -2.870 -7.014 -2.950) 8.132 6.849 ( 8.263 -0.278 6.360) 10.431 7.155 ( -11.978 -5.977 9.961) 16.686 7.266 ( 7.195 4.970 3.561) 9.442 7.591 ( -18.137 -11.251 -9.314) 23.287 8.012 ( 7.746 -10.160 7.414) 14.771 8.188 ( -7.042 -5.348 8.472) 12.247 8.644 ( -4.914 -16.080 -4.672) 17.451 8.689 ( -8.086 -9.483 -2.898) 12.795 8.935 ( 4.409 -11.338 -12.786) 17.648 9.054 ( -6.142 -10.601 -8.761) 15.062 9.639 ( 2.557 15.297 -1.053) 15.545 9.702 ( -3.422 14.865 0.703) 15.271 11.555 ( 18.239 10.050 -4.630) 21.333 11.926 ( -16.914 8.769 -4.974) 19.691 12.984 ( 4.906 2.696 -8.212) 9.938 13.038 ( -0.549 1.772 -5.498) 5.802 13.664 ( 0.257 -1.366 3.861) 4.104 13.724 ( -5.005 -2.400 -0.672) 5.591 13.979 ( 4.347 -13.435 0.417) 14.127 14.058 ( -3.161 -12.669 0.759) 13.080 14.774 ( 4.531 9.038 -1.758) 10.262 14.836 ( -1.256 7.895 -1.237) 8.090 15.061 ( 7.921 1.375 8.797) 11.917 15.228 ( -8.143 -0.571 13.127) 15.458 24.762 ( 4.019 0.828 -0.514) 4.135 24.845 ( -3.810 -0.013 -0.164) 3.814 25.802 ( 1.634 -15.838 -0.247) 15.924 25.850 ( -2.837 -14.310 -0.395) 14.594 26.544 ( 3.594 15.357 -0.273) 15.775 26.599 ( -1.803 16.777 0.445) 16.879 27.687 ( 12.829 1.776 -4.602) 13.744 27.943 ( -12.236 -0.980 6.441) 13.862 ======================= Grid point 65 (18/60) ======================= q-point: ( 0.29 0.29 0.10) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 15.486 15.486 -5.522) 22.586 1.567 ( 9.930 9.930 4.894) 14.872 1.584 ( 5.311 5.311 0.162) 7.513 2.191 ( 3.069 3.069 -1.603) 4.626 2.282 ( 3.813 3.813 0.327) 5.403 2.356 ( 0.716 0.716 -9.455) 9.509 2.666 ( -2.220 -2.220 4.485) 5.475 2.712 ( 1.429 1.429 -1.151) 2.325 2.919 ( 14.638 14.638 14.043) 25.015 3.046 ( 3.930 3.930 -5.574) 7.871 3.123 ( 6.048 6.048 -0.087) 8.554 3.531 ( -0.103 -0.103 -11.163) 11.164 3.711 ( 0.146 0.146 -9.193) 9.196 3.878 ( -2.139 -2.139 2.750) 4.089 3.931 ( 8.043 8.043 1.486) 11.472 4.369 ( 2.651 2.651 -1.900) 4.203 4.434 ( -4.656 -4.656 6.479) 9.237 4.652 ( 0.673 0.673 5.097) 5.185 5.380 ( 15.653 15.653 -18.517) 28.860 5.730 ( 6.092 6.092 15.481) 17.716 5.845 ( 11.174 11.174 6.600) 17.125 6.155 ( 9.744 9.744 3.552) 14.230 6.964 ( -3.059 -3.059 -18.620) 19.116 7.178 ( -8.898 -8.898 -2.921) 12.919 7.362 ( -5.212 -5.212 -1.560) 7.534 7.570 ( -12.535 -12.535 4.064) 18.187 7.734 ( -1.468 -1.468 11.563) 11.748 8.283 ( -3.054 -3.054 -6.786) 8.044 8.451 ( -14.573 -14.573 -7.867) 22.060 8.601 ( -16.063 -16.063 -5.610) 23.399 8.847 ( -4.898 -4.898 1.868) 7.175 8.982 ( -8.670 -8.670 1.233) 12.323 9.794 ( 7.635 7.635 -2.103) 11.001 9.923 ( 3.839 3.839 2.542) 5.995 11.470 ( 15.945 15.945 -6.041) 23.345 12.293 ( -2.986 -2.986 -9.856) 10.723 12.953 ( 5.838 5.838 -9.672) 12.717 13.060 ( 1.738 1.738 -4.601) 5.216 13.650 ( -3.849 -3.849 1.200) 5.574 13.683 ( -3.147 -3.147 8.057) 9.205 13.794 ( -4.870 -4.870 -2.800) 7.435 13.923 ( -7.871 -7.871 1.248) 11.201 14.831 ( 7.137 7.137 -1.302) 10.177 14.935 ( 3.700 3.700 8.720) 10.169 14.990 ( 5.263 5.263 -2.848) 7.970 15.317 ( -4.789 -4.789 14.409) 15.921 24.726 ( 2.559 2.559 -0.683) 3.683 24.889 ( -1.779 -1.779 0.045) 2.516 25.589 ( -5.104 -5.104 0.496) 7.235 25.728 ( -7.600 -7.600 -0.260) 10.751 26.670 ( 8.846 8.846 0.209) 12.511 26.833 ( 4.686 4.686 4.758) 8.158 27.546 ( 9.718 9.718 -14.273) 19.814 28.078 ( -7.400 -7.400 10.218) 14.627 ======================= Grid point 66 (19/60) ======================= q-point: ( 0.43 0.29 0.10) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 3.350 7.233 0.961) 8.029 1.679 ( 2.081 9.752 1.867) 10.145 1.848 ( 16.269 8.924 -6.586) 19.690 2.145 ( -10.126 5.637 -5.523) 12.838 2.331 ( 3.013 8.649 -0.609) 9.179 2.373 ( 0.790 7.730 1.740) 7.963 2.591 ( -1.774 0.362 -1.295) 2.226 2.638 ( -4.985 0.815 -2.777) 5.764 3.162 ( 5.820 -1.462 -5.853) 8.383 3.224 ( 4.451 0.083 -1.920) 4.849 3.259 ( 10.665 2.135 5.042) 11.989 3.468 ( -6.262 -0.724 -2.071) 6.636 3.772 ( 3.359 2.941 -7.936) 9.106 3.841 ( -1.442 2.263 -6.963) 7.462 4.123 ( 8.024 9.241 2.933) 12.585 4.249 ( -5.652 8.121 4.196) 10.747 4.531 ( 5.910 -2.817 7.533) 9.980 4.623 ( -3.084 1.203 7.390) 8.097 5.683 ( 13.087 4.830 -9.094) 16.652 5.848 ( 1.227 7.981 0.891) 8.124 6.079 ( 7.977 -3.297 0.239) 8.635 6.201 ( -4.044 9.498 -4.918) 11.435 6.961 ( 3.428 9.140 2.381) 10.047 7.015 ( -5.793 -6.528 -1.094) 8.796 7.134 ( -4.529 -13.992 -17.032) 22.503 7.302 ( -13.191 -10.308 -7.661) 18.411 7.886 ( 9.626 -4.574 8.940) 13.910 8.135 ( -13.771 -10.140 2.020) 17.221 8.298 ( 3.276 -7.057 3.927) 8.716 8.403 ( -4.562 -11.617 2.320) 12.695 8.746 ( -2.032 -9.056 -0.738) 9.311 8.813 ( -6.971 -11.989 -0.894) 13.897 9.910 ( 3.655 9.970 -0.626) 10.637 9.954 ( -0.504 8.720 1.090) 8.802 11.810 ( 15.968 13.076 -7.056) 21.812 12.117 ( -12.609 7.643 -8.578) 17.058 13.058 ( 3.486 3.999 -9.110) 10.542 13.088 ( 0.416 2.736 -6.654) 7.207 13.621 ( 0.149 -3.379 2.495) 4.203 13.645 ( -1.278 -4.970 2.674) 5.787 13.721 ( -0.238 -8.608 1.517) 8.744 13.788 ( -5.172 -12.087 1.478) 13.229 14.944 ( 3.605 6.621 0.338) 7.546 14.980 ( 0.263 5.302 4.160) 6.744 15.101 ( 5.399 2.338 2.958) 6.586 15.213 ( -5.147 -0.938 9.219) 10.600 24.785 ( 2.887 1.276 -0.498) 3.195 24.843 ( -2.569 -0.256 -0.229) 2.592 25.549 ( 0.689 -8.303 0.121) 8.333 25.603 ( -4.329 -9.087 -0.145) 10.066 26.810 ( 4.563 9.608 1.892) 10.803 26.866 ( -0.832 8.425 3.809) 9.283 27.749 ( 9.044 3.997 -7.055) 12.147 27.922 ( -7.633 -1.018 1.339) 7.816 ======================= Grid point 73 (20/60) ======================= q-point: ( 0.43 0.43 0.10) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 3.658 3.658 0.913) 5.253 1.801 ( 1.871 1.871 1.238) 2.921 2.083 ( 12.479 12.479 -7.967) 19.363 2.293 ( 1.768 1.768 -2.882) 3.815 2.347 ( -0.408 -0.408 -11.061) 11.076 2.518 ( 5.654 5.654 4.556) 9.203 2.530 ( -8.285 -8.285 -6.496) 13.397 2.596 ( -0.870 -0.870 5.241) 5.383 3.145 ( 1.366 1.366 -8.156) 8.381 3.197 ( -2.400 -2.400 -7.028) 7.805 3.363 ( 4.518 4.518 2.551) 6.880 3.438 ( -2.524 -2.524 0.678) 3.633 3.880 ( 4.779 4.779 -8.885) 11.163 3.909 ( 2.406 2.406 -7.634) 8.358 4.317 ( 8.258 8.258 7.228) 13.734 4.401 ( 2.622 2.622 15.085) 15.534 4.507 ( 3.129 3.129 -2.223) 4.952 4.608 ( -3.218 -3.218 3.389) 5.675 5.754 ( 5.316 5.316 5.281) 9.188 5.897 ( -5.138 -5.138 6.211) 9.559 6.082 ( 2.508 2.508 -5.131) 6.238 6.199 ( -7.532 -7.532 -2.934) 11.049 6.921 ( 1.415 1.415 -24.968) 25.048 7.011 ( -0.871 -0.871 -31.662) 31.686 7.152 ( 8.315 8.315 2.538) 12.030 7.260 ( 3.367 3.367 6.323) 7.916 7.663 ( -10.038 -10.038 -9.923) 17.320 7.778 ( -16.720 -16.720 -6.970) 24.651 8.325 ( 3.968 3.968 13.188) 14.332 8.366 ( 3.705 3.705 24.252) 24.812 8.552 ( -7.479 -7.479 -0.214) 10.580 8.592 ( -8.164 -8.164 8.261) 14.196 10.051 ( 3.624 3.624 -0.233) 5.131 10.066 ( 2.197 2.197 0.410) 3.134 12.060 ( 9.874 9.874 -8.734) 16.470 12.188 ( -1.574 -1.574 -9.682) 9.934 13.130 ( 2.273 2.273 -9.948) 10.454 13.137 ( 1.475 1.475 -8.700) 8.947 13.525 ( -1.757 -1.757 2.017) 3.200 13.582 ( -6.598 -6.598 1.698) 9.484 13.596 ( -1.010 -1.010 5.125) 5.320 13.617 ( -2.852 -2.852 3.164) 5.126 15.042 ( 2.650 2.650 5.213) 6.420 15.053 ( 1.594 1.594 9.678) 9.937 15.149 ( 2.079 2.079 -2.529) 3.878 15.187 ( -1.531 -1.531 2.656) 3.427 24.811 ( 1.205 1.205 -0.422) 1.755 24.832 ( -0.756 -0.756 -0.317) 1.115 25.447 ( -1.674 -1.674 0.071) 2.369 25.469 ( -3.721 -3.721 -0.037) 5.262 26.945 ( 3.502 3.502 4.504) 6.694 26.965 ( 1.573 1.573 5.535) 5.965 27.836 ( 3.801 3.801 -7.202) 8.987 27.895 ( -1.820 -1.820 -4.078) 4.822 ======================= Grid point 98 (21/60) ======================= q-point: ( 0.00 0.00 0.20) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 0.000 0.000 23.178) 23.178 1.071 ( -0.000 -0.000 23.178) 23.178 1.399 ( 0.000 0.000 0.427) 0.427 1.917 ( 0.000 0.000 -16.219) 16.219 1.918 ( 0.000 0.000 -4.160) 4.160 1.918 ( 0.000 0.000 -4.160) 4.160 2.050 ( 0.000 0.000 42.404) 42.404 2.684 ( 0.000 0.000 -0.742) 0.742 2.684 ( 0.000 0.000 -0.742) 0.742 2.886 ( 0.000 0.000 4.852) 4.852 2.886 ( -0.000 -0.000 4.852) 4.852 3.212 ( 0.000 0.000 -16.168) 16.168 3.435 ( 0.000 0.000 7.078) 7.078 3.935 ( 0.000 0.000 -4.954) 4.954 3.935 ( 0.000 0.000 -4.954) 4.954 4.273 ( 0.000 0.000 -19.503) 19.503 4.285 ( 0.000 0.000 0.045) 0.045 4.990 ( 0.000 0.000 11.016) 11.016 5.361 ( 0.000 0.000 18.812) 18.812 5.361 ( 0.000 0.000 18.812) 18.812 5.501 ( 0.000 0.000 33.027) 33.027 6.331 ( -0.000 -0.000 29.187) 29.187 6.452 ( 0.000 0.000 6.289) 6.289 6.452 ( 0.000 0.000 6.289) 6.289 7.411 ( 0.000 0.000 -16.468) 16.468 7.411 ( 0.000 0.000 -16.468) 16.468 8.691 ( 0.000 -0.000 -9.544) 9.544 8.691 ( 0.000 0.000 -9.544) 9.544 9.065 ( 0.000 0.000 -7.643) 7.643 9.065 ( 0.000 0.000 -7.643) 7.643 9.123 ( 0.000 0.000 -15.619) 15.619 9.507 ( -0.000 0.000 -3.924) 3.924 9.507 ( 0.000 0.000 -3.924) 3.924 9.528 ( 0.000 0.000 5.727) 5.727 10.333 ( 0.000 0.000 -9.371) 9.371 12.314 ( -0.000 -0.000 -13.064) 13.064 12.460 ( 0.000 0.000 -3.642) 3.642 12.989 ( 0.000 0.000 -1.230) 1.230 13.883 ( -0.000 -0.000 -0.279) 0.279 13.883 ( -0.000 -0.000 -0.279) 0.279 14.049 ( 0.000 0.000 -2.132) 2.132 14.323 ( -0.000 0.000 2.331) 2.331 14.323 ( 0.000 0.000 2.331) 2.331 14.648 ( 0.000 0.000 9.397) 9.397 14.861 ( 0.000 0.000 8.967) 8.967 16.238 ( 0.000 0.000 -1.571) 1.571 24.555 ( -0.000 -0.000 -1.508) 1.508 25.024 ( -0.000 -0.000 1.534) 1.534 26.140 ( 0.000 0.000 -0.161) 0.161 26.140 ( 0.000 0.000 -0.161) 0.161 26.160 ( 0.000 0.000 0.191) 0.191 26.160 ( 0.000 0.000 0.191) 0.191 26.420 ( 0.000 0.000 6.989) 6.989 29.428 ( 0.000 0.000 -2.784) 2.784 ======================= Grid point 99 (22/60) ======================= q-point: ( 0.14 0.00 0.20) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 5.922 0.000 22.028) 22.810 1.139 ( 6.084 0.000 20.483) 21.367 1.417 ( 1.634 0.000 0.442) 1.693 1.889 ( 0.340 0.000 -8.249) 8.256 2.005 ( 4.971 0.000 -7.565) 9.052 2.009 ( 8.746 0.000 -4.456) 9.816 2.350 ( 21.845 0.000 28.687) 36.058 2.642 ( -4.331 0.000 0.687) 4.385 2.808 ( -6.435 0.000 5.011) 8.156 2.825 ( 11.289 0.000 -0.210) 11.291 2.980 ( 9.026 0.000 2.538) 9.376 3.204 ( -0.032 0.000 -15.801) 15.801 3.514 ( 6.732 0.000 5.375) 8.615 3.922 ( -5.128 0.000 -10.824) 11.978 3.982 ( 3.961 0.000 -6.126) 7.295 4.244 ( -4.220 0.000 0.899) 4.314 4.273 ( 4.966 0.000 -12.176) 13.150 4.870 ( -5.885 0.000 12.201) 13.546 5.095 ( -11.238 0.000 22.144) 24.832 5.445 ( 3.519 0.000 17.724) 18.070 5.787 ( 11.885 0.000 18.276) 21.801 6.290 ( 6.228 0.000 15.340) 16.556 6.506 ( 6.495 0.000 10.487) 12.336 6.905 ( 20.998 0.000 4.315) 21.436 7.371 ( 0.770 0.000 -15.564) 15.583 7.483 ( 6.855 0.000 -13.856) 15.459 8.472 ( -15.464 0.000 -9.880) 18.350 8.547 ( -13.388 0.000 -11.543) 17.677 8.987 ( -7.223 0.000 -2.859) 7.768 8.998 ( -5.668 0.000 -8.158) 9.933 9.175 ( 0.854 0.000 -11.331) 11.363 9.375 ( -5.914 0.000 -0.218) 5.918 9.464 ( -4.649 0.000 -5.753) 7.397 9.553 ( -1.730 0.000 0.450) 1.787 10.535 ( 16.464 0.000 -8.614) 18.582 12.360 ( -9.088 0.000 -3.602) 9.775 12.391 ( 6.868 0.000 -12.976) 14.682 12.961 ( -2.111 0.000 -2.431) 3.220 13.827 ( -3.593 0.000 -0.475) 3.624 13.931 ( 4.231 0.000 -0.446) 4.254 14.053 ( -2.302 0.000 1.625) 2.818 14.317 ( -0.699 0.000 1.995) 2.114 14.346 ( 3.608 0.000 1.313) 3.839 14.679 ( 2.128 0.000 5.272) 5.685 14.913 ( 4.876 0.000 9.135) 10.355 16.073 ( -13.136 0.000 5.628) 14.291 24.579 ( 2.234 0.000 -1.459) 2.668 24.999 ( -2.274 0.000 1.238) 2.589 26.142 ( 0.204 0.000 -0.134) 0.244 26.147 ( 0.626 0.000 -0.725) 0.958 26.160 ( 0.025 0.000 0.182) 0.184 26.177 ( 0.913 0.000 -1.661) 1.895 26.677 ( 21.471 0.000 1.677) 21.537 29.136 ( -23.701 0.000 5.407) 24.309 ======================= Grid point 100 (23/60) ======================= q-point: ( 0.29 0.00 0.20) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 7.928 0.000 14.099) 16.175 1.341 ( 14.097 0.000 13.034) 19.199 1.458 ( 2.003 0.000 0.336) 2.031 1.929 ( 3.340 0.000 -3.790) 5.051 2.110 ( 4.669 0.000 -0.836) 4.743 2.134 ( 0.421 0.000 -8.637) 8.647 2.504 ( -8.037 0.000 2.306) 8.361 2.655 ( -7.739 0.000 4.408) 8.907 2.812 ( 19.012 0.000 14.850) 24.124 3.060 ( 11.555 0.000 0.485) 11.565 3.221 ( 7.577 0.000 -12.426) 14.554 3.274 ( 10.722 0.000 -3.147) 11.174 3.683 ( 8.692 0.000 3.824) 9.496 3.740 ( -8.499 0.000 -13.879) 16.275 4.051 ( 1.046 0.000 -5.155) 5.260 4.102 ( -9.127 0.000 2.096) 9.364 4.509 ( 14.724 0.000 -3.459) 15.125 4.820 ( 0.603 0.000 11.001) 11.017 5.007 ( 4.007 0.000 11.995) 12.647 5.503 ( 3.815 0.000 12.334) 12.910 5.850 ( -5.756 0.000 3.691) 6.838 6.378 ( -5.057 0.000 -1.836) 5.380 6.767 ( 17.349 0.000 12.044) 21.120 7.043 ( 3.711 0.000 2.732) 4.608 7.587 ( 8.081 0.000 2.398) 8.429 7.678 ( 9.709 0.000 -7.345) 12.174 8.196 ( -16.801 0.000 -9.303) 19.204 8.226 ( -2.926 0.000 -16.217) 16.479 8.782 ( -12.014 0.000 5.335) 13.145 8.869 ( -5.889 0.000 -10.990) 12.469 9.109 ( -6.473 0.000 -5.331) 8.385 9.299 ( -1.521 0.000 -2.921) 3.293 9.303 ( -10.065 0.000 -6.668) 12.073 9.478 ( -4.789 0.000 -1.417) 4.995 10.930 ( 20.098 0.000 -7.187) 21.344 12.102 ( -14.960 0.000 -3.786) 15.431 12.568 ( 9.107 0.000 -12.753) 15.671 12.918 ( -2.108 0.000 -5.904) 6.269 13.766 ( -1.891 0.000 1.298) 2.294 13.949 ( -6.324 0.000 6.332) 8.950 14.039 ( 5.602 0.000 -0.616) 5.635 14.291 ( -1.811 0.000 1.169) 2.155 14.465 ( 6.555 0.000 -1.452) 6.714 14.707 ( 0.170 0.000 0.368) 0.405 15.058 ( 8.690 0.000 9.626) 12.968 15.782 ( -13.672 0.000 11.622) 17.944 24.645 ( 3.959 0.000 -1.264) 4.156 24.934 ( -3.889 0.000 0.523) 3.924 26.147 ( 0.315 0.000 -0.063) 0.321 26.161 ( -0.025 0.000 0.152) 0.154 26.163 ( 0.874 0.000 -1.827) 2.025 26.193 ( 0.548 0.000 -1.881) 1.959 27.173 ( 23.810 0.000 -2.230) 23.914 28.601 ( -25.252 0.000 9.942) 27.138 ======================= Grid point 101 (24/60) ======================= q-point: ( 0.43 0.00 0.20) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 4.713 0.000 6.435) 7.976 1.483 ( -0.121 0.000 1.441) 1.446 1.679 ( 16.971 0.000 3.228) 17.275 2.000 ( -12.242 0.000 -3.915) 12.853 2.030 ( 6.249 0.000 2.250) 6.642 2.152 ( -2.895 0.000 6.255) 6.892 2.390 ( 0.161 0.000 0.122) 0.202 2.492 ( -7.392 0.000 3.078) 8.007 3.083 ( 9.011 0.000 -7.392) 11.655 3.229 ( -3.400 0.000 -14.345) 14.742 3.363 ( 11.496 0.000 1.975) 11.664 3.469 ( 3.053 0.000 -4.530) 5.463 3.692 ( 5.023 0.000 -3.602) 6.181 3.859 ( 7.837 0.000 2.768) 8.312 3.882 ( -11.107 0.000 2.024) 11.290 4.001 ( -5.251 0.000 0.040) 5.252 4.780 ( 8.783 0.000 7.155) 11.328 4.851 ( 0.825 0.000 10.650) 10.682 5.244 ( 16.556 0.000 0.568) 16.566 5.606 ( -16.033 0.000 -1.504) 16.103 5.674 ( 13.710 0.000 -0.685) 13.727 6.059 ( -20.585 0.000 -9.598) 22.713 7.170 ( 20.340 0.000 1.801) 20.420 7.241 ( 12.281 0.000 7.292) 14.283 7.497 ( -11.378 0.000 8.364) 14.121 7.591 ( -18.152 0.000 -7.578) 19.670 8.162 ( 13.578 0.000 5.722) 14.735 8.414 ( 15.393 0.000 -13.882) 20.728 8.490 ( -15.559 0.000 8.960) 17.954 8.715 ( -11.170 0.000 -11.708) 16.182 8.995 ( -0.874 0.000 -4.412) 4.497 9.093 ( -8.669 0.000 -7.324) 11.349 9.304 ( 1.936 0.000 -4.074) 4.511 9.375 ( -4.533 0.000 -3.317) 5.617 11.352 ( 19.815 0.000 -5.706) 20.621 11.752 ( -18.154 0.000 -4.500) 18.703 12.743 ( 7.188 0.000 -11.959) 13.953 12.859 ( -3.884 0.000 -9.633) 10.387 13.758 ( 1.365 0.000 4.549) 4.749 13.826 ( -4.889 0.000 6.810) 8.383 14.151 ( 4.869 0.000 -0.405) 4.886 14.238 ( -3.339 0.000 0.250) 3.348 14.593 ( 5.369 0.000 -2.322) 5.849 14.680 ( -2.793 0.000 -1.878) 3.365 15.266 ( 10.952 0.000 10.662) 15.285 15.510 ( -12.295 0.000 11.987) 17.171 24.739 ( 4.839 0.000 -0.854) 4.913 24.841 ( -4.796 0.000 -0.234) 4.802 26.154 ( 0.287 0.000 0.022) 0.288 26.159 ( -0.157 0.000 0.097) 0.185 26.182 ( 0.901 0.000 -2.273) 2.445 26.196 ( -0.293 0.000 -2.155) 2.175 27.649 ( 21.792 0.000 0.915) 21.811 28.105 ( -22.260 0.000 6.341) 23.145 ======================= Grid point 106 (25/60) ======================= q-point: ( 0.14 0.14 0.20) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 3.571 3.571 19.858) 20.490 1.316 ( 9.566 9.566 15.920) 20.892 1.443 ( 2.291 2.291 0.627) 3.300 1.939 ( 3.146 3.146 -8.826) 9.884 2.050 ( 4.715 4.715 -7.823) 10.279 2.084 ( 5.180 5.180 -4.329) 8.509 2.511 ( 13.361 13.361 21.258) 28.442 2.772 ( 5.057 5.057 4.961) 8.704 2.810 ( 3.802 3.802 4.093) 6.758 2.881 ( 0.199 0.199 1.593) 1.617 2.917 ( 2.526 2.526 3.018) 4.676 3.198 ( 0.133 0.133 -15.744) 15.745 3.596 ( 6.986 6.986 3.648) 10.532 3.793 ( -9.048 -9.048 -10.522) 16.566 4.068 ( 3.080 3.080 -5.869) 7.309 4.208 ( -2.983 -2.983 1.180) 4.380 4.295 ( 5.457 5.457 -11.315) 13.696 4.822 ( -2.404 -2.404 11.973) 12.447 4.986 ( -6.256 -6.256 14.932) 17.356 5.623 ( 9.343 9.343 17.406) 21.853 5.908 ( 8.768 8.768 14.618) 19.169 6.104 ( -2.767 -2.767 20.514) 20.884 6.693 ( 0.462 0.462 -13.585) 13.600 7.076 ( 16.214 16.214 13.561) 26.640 7.358 ( -0.601 -0.601 -7.341) 7.390 7.588 ( 10.834 10.834 -14.415) 21.037 8.303 ( -15.777 -15.777 -8.231) 23.783 8.367 ( -12.836 -12.836 -10.431) 20.936 8.778 ( -12.213 -12.213 -10.846) 20.395 9.039 ( -2.091 -2.091 2.413) 3.817 9.171 ( -14.007 -14.007 -5.033) 20.439 9.179 ( -1.395 -1.395 -8.944) 9.159 9.463 ( 3.373 3.373 -0.122) 4.771 9.717 ( 5.799 5.799 -4.035) 9.140 10.691 ( 13.554 13.554 -8.844) 21.110 12.300 ( -5.912 -5.912 -5.347) 9.925 12.458 ( 5.925 5.925 -12.909) 15.391 12.953 ( -0.847 -0.847 -3.238) 3.453 13.818 ( -2.773 -2.773 0.615) 3.969 13.862 ( -1.282 -1.282 -0.485) 1.877 14.047 ( -2.727 -2.727 5.181) 6.459 14.225 ( -4.557 -4.557 2.118) 6.783 14.462 ( 7.095 7.095 -0.518) 10.048 14.734 ( 3.916 3.916 2.095) 5.922 14.952 ( 3.850 3.850 9.291) 10.769 15.956 ( -9.728 -9.728 9.023) 16.452 24.601 ( 2.060 2.060 -1.420) 3.242 24.979 ( -1.872 -1.872 1.004) 2.831 25.889 ( -7.930 -7.930 1.324) 11.292 26.016 ( -5.609 -5.609 -0.247) 7.936 26.293 ( 6.942 6.942 -0.729) 9.844 26.635 ( 17.011 17.011 -10.453) 26.231 26.682 ( 7.602 7.602 6.138) 12.380 28.923 ( -17.982 -17.982 8.514) 26.818 ======================= Grid point 107 (26/60) ======================= q-point: ( 0.29 0.14 0.20) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 12.683 2.630 10.082) 16.414 1.494 ( 5.207 7.427 6.252) 11.016 1.508 ( 5.505 6.301 4.637) 9.566 2.015 ( 4.574 6.680 -4.312) 9.173 2.122 ( -0.916 -0.271 -9.364) 9.413 2.186 ( 5.059 5.967 0.189) 7.825 2.604 ( -6.418 6.946 0.616) 9.477 2.717 ( -7.985 5.250 4.368) 10.508 2.905 ( 10.026 7.167 8.081) 14.737 3.046 ( 14.025 -0.292 7.636) 15.972 3.180 ( 14.297 -4.838 0.614) 15.106 3.236 ( 2.553 0.312 -13.790) 14.028 3.628 ( -3.932 -7.770 -10.445) 13.599 3.771 ( 8.653 6.850 0.863) 11.069 4.012 ( -7.325 -3.759 0.661) 8.260 4.169 ( -1.676 5.629 -3.758) 6.973 4.523 ( 13.916 1.817 -5.150) 14.949 4.810 ( 0.728 -0.346 11.001) 11.030 4.948 ( 4.939 -2.719 3.441) 6.605 5.709 ( 1.981 14.930 13.339) 20.119 5.960 ( -5.395 9.448 0.090) 10.881 6.235 ( 5.516 -9.788 10.646) 15.477 6.701 ( 7.158 -5.204 -4.832) 10.083 7.144 ( -4.169 1.957 -7.303) 8.634 7.507 ( 3.230 -2.361 7.671) 8.651 7.810 ( 0.309 5.196 0.502) 5.229 8.034 ( -0.702 -9.688 -3.304) 10.260 8.091 ( -6.392 -8.826 -11.524) 15.861 8.568 ( -6.267 -17.439 -11.530) 21.825 8.883 ( -12.852 -20.998 -5.423) 25.209 8.919 ( -8.880 3.194 5.137) 10.744 9.088 ( -7.305 -1.664 -5.653) 9.385 9.534 ( 3.084 11.619 -2.413) 12.261 9.751 ( -1.881 12.974 -3.313) 13.522 11.038 ( 18.335 9.709 -8.497) 22.419 12.108 ( -12.282 0.031 -6.940) 14.107 12.612 ( 8.114 4.048 -12.701) 15.606 12.927 ( -1.654 0.735 -5.976) 6.244 13.750 ( -2.152 -1.802 1.558) 3.211 13.890 ( 0.930 -6.643 1.193) 6.813 13.949 ( -3.875 -4.070 7.269) 9.188 14.149 ( -3.085 -9.493 1.743) 10.133 14.609 ( 6.553 9.158 -2.292) 11.491 14.797 ( 1.612 6.778 -1.293) 7.086 15.075 ( 7.767 1.680 9.632) 12.487 15.726 ( -11.479 -4.988 12.021) 17.354 24.662 ( 3.638 1.566 -1.249) 4.153 24.923 ( -3.422 -1.018 0.416) 3.594 25.798 ( -1.607 -13.598 0.524) 13.703 25.914 ( -4.138 -10.638 -0.322) 11.419 26.429 ( 5.798 12.445 -1.024) 13.768 26.641 ( -1.530 21.701 -0.386) 21.758 27.173 ( 23.528 0.548 -4.666) 23.993 28.492 ( -21.366 -9.647 9.169) 25.172 ======================= Grid point 108 (27/60) ======================= q-point: ( 0.43 0.14 0.20) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 6.156 6.334 3.748) 9.595 1.548 ( 1.221 5.842 1.521) 6.159 1.688 ( 12.557 1.907 1.438) 12.782 1.973 ( -11.980 -0.855 -4.867) 12.960 2.144 ( 7.379 8.928 1.664) 11.702 2.267 ( -0.583 8.729 5.803) 10.498 2.464 ( -2.316 5.183 -1.743) 5.938 2.553 ( -7.371 4.716 2.045) 8.987 3.074 ( 7.257 -0.442 -6.463) 9.728 3.209 ( -4.956 -2.148 -10.905) 12.169 3.340 ( 10.818 -0.733 2.835) 11.207 3.402 ( 5.492 -4.611 -3.912) 8.168 3.664 ( 4.974 -1.627 -2.464) 5.784 3.805 ( -7.962 -3.829 -0.128) 8.836 3.967 ( 6.186 7.409 2.063) 9.870 4.088 ( -5.313 6.676 -1.160) 8.610 4.769 ( 7.571 -1.519 7.355) 10.664 4.830 ( 0.446 -1.231 11.209) 11.285 5.215 ( 18.850 0.570 -11.035) 21.850 5.627 ( -16.823 3.184 -8.852) 19.274 5.887 ( 7.848 15.187 3.832) 17.519 6.133 ( -11.946 4.582 -1.654) 12.901 7.038 ( 20.373 -9.085 2.091) 22.405 7.140 ( 5.306 -9.978 -2.607) 11.597 7.325 ( -12.605 -16.040 -5.018) 21.008 7.495 ( -21.073 -7.485 4.175) 22.749 8.210 ( 11.419 -1.873 10.179) 15.411 8.258 ( 8.533 -1.741 -2.766) 9.138 8.520 ( 0.432 -16.196 -7.058) 17.672 8.658 ( -10.141 -11.796 0.100) 15.556 8.740 ( -1.881 -1.335 -3.339) 4.058 8.889 ( -10.820 -1.288 -5.260) 12.100 9.598 ( 3.304 16.012 -3.159) 16.651 9.678 ( -4.176 16.370 -2.991) 17.157 11.429 ( 18.538 6.996 -7.733) 21.270 11.800 ( -16.603 4.266 -7.227) 18.603 12.771 ( 6.536 2.483 -11.890) 13.793 12.876 ( -3.507 1.509 -9.544) 10.279 13.740 ( 1.306 -1.846 4.345) 4.899 13.805 ( -4.741 -1.885 6.563) 8.312 13.996 ( 4.197 -11.448 1.405) 12.274 14.080 ( -3.637 -11.522 1.318) 12.154 14.728 ( 4.565 9.225 -2.827) 10.674 14.795 ( -1.766 8.416 -2.585) 8.980 15.266 ( 10.082 -0.054 10.387) 14.475 15.489 ( -11.049 -2.005 11.716) 16.228 24.747 ( 4.413 0.821 -0.866) 4.571 24.841 ( -4.324 -0.077 -0.276) 4.333 25.798 ( 1.265 -15.151 -0.186) 15.205 25.841 ( -2.808 -13.926 -0.395) 14.211 26.532 ( 4.023 16.587 -0.979) 17.096 26.599 ( -2.516 19.491 -0.618) 19.662 27.633 ( 20.658 -1.305 -0.723) 20.712 28.057 ( -20.189 -4.384 4.866) 21.225 ======================= Grid point 114 (28/60) ======================= q-point: ( 0.29 0.29 0.20) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 10.744 10.744 1.820) 15.303 1.597 ( 4.897 4.897 0.914) 6.986 1.683 ( 6.408 6.408 5.829) 10.775 2.129 ( -0.559 -0.559 -11.984) 12.010 2.151 ( 5.559 5.559 -1.545) 8.012 2.297 ( 5.098 5.098 0.867) 7.261 2.664 ( -3.146 -3.146 -4.042) 6.011 2.805 ( -2.441 -2.441 9.122) 9.754 2.916 ( 1.314 1.314 -5.724) 6.018 3.129 ( 3.758 3.758 0.691) 5.359 3.190 ( 6.920 6.920 6.227) 11.600 3.337 ( 7.735 7.735 -3.351) 11.441 3.523 ( 0.539 0.539 -8.274) 8.309 3.863 ( -3.462 -3.462 -4.141) 6.412 3.985 ( 6.569 6.569 4.171) 10.184 4.285 ( 3.442 3.442 -5.656) 7.463 4.571 ( 3.281 3.281 4.615) 6.545 4.820 ( 0.719 0.719 10.531) 10.580 5.005 ( 9.998 9.998 -14.685) 20.386 5.959 ( 3.110 3.110 1.314) 4.591 6.034 ( 0.011 0.011 6.189) 6.189 6.217 ( 3.952 3.952 7.704) 9.518 6.561 ( -1.689 -1.689 -16.511) 16.683 7.092 ( -7.094 -7.094 -6.135) 11.759 7.303 ( -15.269 -15.269 -3.262) 21.838 7.703 ( -13.362 -13.362 7.947) 20.500 7.929 ( -5.520 -5.520 2.524) 8.204 8.103 ( 9.143 9.143 -8.566) 15.511 8.310 ( -6.464 -6.464 -3.235) 9.697 8.508 ( -8.753 -8.753 -0.403) 12.385 8.878 ( -6.780 -6.780 0.844) 9.625 9.050 ( -2.938 -2.938 4.708) 6.279 9.745 ( 8.101 8.101 -3.167) 11.886 9.925 ( 3.904 3.904 -2.442) 6.037 11.302 ( 14.651 14.651 -10.412) 23.188 12.068 ( -4.644 -4.644 -11.553) 13.289 12.721 ( 5.857 5.857 -12.513) 15.006 12.937 ( -0.052 -0.052 -7.010) 7.010 13.684 ( -3.249 -3.249 2.060) 5.036 13.788 ( -1.997 -1.997 2.909) 4.054 13.869 ( -4.529 -4.529 8.826) 10.905 13.957 ( -7.912 -7.912 1.959) 11.360 14.786 ( 7.311 7.311 -3.056) 10.782 14.929 ( 4.705 4.705 -3.274) 7.415 15.133 ( 4.235 4.235 10.129) 11.768 15.593 ( -7.311 -7.311 11.972) 15.819 24.708 ( 2.721 2.721 -1.139) 4.013 24.890 ( -2.101 -2.101 0.098) 2.973 25.602 ( -5.422 -5.422 0.702) 7.699 25.723 ( -7.509 -7.509 -0.162) 10.621 26.667 ( 10.041 10.041 -0.576) 14.212 26.957 ( 5.239 5.239 7.213) 10.340 27.283 ( 12.738 12.738 -11.846) 21.560 28.238 ( -13.752 -13.752 5.999) 20.352 ======================= Grid point 115 (29/60) ======================= q-point: ( 0.43 0.29 0.20) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 8.234 8.525 -1.547) 11.953 1.695 ( 4.555 6.983 -0.010) 8.338 1.767 ( 4.778 4.672 0.170) 6.685 1.995 ( -11.133 3.406 -8.411) 14.363 2.301 ( 8.808 1.891 -0.990) 9.063 2.434 ( 5.137 7.195 2.941) 9.317 2.524 ( -6.139 -1.237 -5.127) 8.093 2.643 ( -8.877 5.615 2.276) 10.748 3.043 ( 6.744 -4.251 -3.485) 8.700 3.148 ( -2.502 -2.519 -3.168) 4.759 3.337 ( 5.973 -0.225 -2.036) 6.315 3.408 ( -0.025 4.973 -1.605) 5.226 3.653 ( 6.755 1.492 -3.012) 7.545 3.761 ( -4.470 0.654 -1.895) 4.899 4.152 ( 7.036 9.884 0.167) 12.134 4.262 ( -3.959 9.519 -2.726) 10.664 4.709 ( 7.846 -3.288 9.677) 12.885 4.814 ( -1.939 -0.749 10.656) 10.857 5.329 ( 19.164 10.027 -21.889) 30.772 5.744 ( -18.129 7.663 -15.736) 25.199 6.151 ( 3.843 -1.946 2.067) 4.778 6.171 ( -0.588 7.637 6.417) 9.992 6.710 ( 6.525 -18.233 -16.654) 25.542 6.859 ( -11.199 -22.189 -13.815) 28.437 7.117 ( 2.737 2.810 8.663) 9.510 7.376 ( -16.621 -1.756 8.359) 18.687 7.880 ( 3.262 -23.027 -5.104) 23.810 8.051 ( -12.069 -20.181 -5.641) 24.181 8.353 ( 12.616 0.675 -0.548) 12.645 8.572 ( -2.045 5.644 10.745) 12.308 8.746 ( 2.486 -2.033 3.763) 4.947 8.930 ( -8.620 2.189 10.558) 13.805 9.875 ( 4.581 10.074 -3.203) 11.520 9.942 ( -1.611 8.573 -2.598) 9.102 11.618 ( 14.839 10.251 -11.600) 21.444 11.899 ( -11.292 4.065 -12.442) 17.287 12.838 ( 4.867 3.605 -11.722) 13.195 12.914 ( -2.317 1.829 -9.563) 10.008 13.669 ( 1.957 -5.309 3.039) 6.422 13.751 ( -5.084 -3.384 5.283) 8.075 13.786 ( 0.852 -6.542 5.093) 8.334 13.839 ( -3.799 -10.153 3.882) 11.514 14.910 ( 4.507 7.753 -3.161) 9.509 14.969 ( -0.800 7.462 -3.279) 8.190 15.261 ( 7.570 -0.329 10.030) 12.570 15.429 ( -8.109 -3.588 10.871) 14.029 24.771 ( 3.198 1.336 -0.840) 3.566 24.837 ( -2.955 -0.351 -0.374) 2.999 25.552 ( 0.282 -8.221 0.229) 8.229 25.601 ( -4.158 -8.923 -0.067) 9.845 26.843 ( 6.713 12.661 0.995) 14.365 26.950 ( -3.440 12.966 3.781) 13.937 27.612 ( 16.174 -0.090 -5.852) 17.200 27.936 ( -14.878 -6.696 0.583) 16.326 ======================= Grid point 122 (30/60) ======================= q-point: ( 0.43 0.43 0.20) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 3.415 3.415 0.595) 4.866 1.824 ( 0.972 0.972 0.789) 1.585 1.898 ( 11.139 11.139 -9.414) 18.352 2.084 ( -0.871 -0.871 -13.970) 14.024 2.231 ( -0.128 -0.128 -2.738) 2.744 2.385 ( -9.159 -9.159 -7.414) 14.925 2.628 ( 9.060 9.060 5.329) 13.877 2.755 ( 0.050 0.050 10.599) 10.599 2.963 ( 0.627 0.627 -8.380) 8.427 3.064 ( -5.667 -5.667 -3.763) 8.854 3.371 ( 2.556 2.556 -2.878) 4.620 3.428 ( -2.357 -2.357 -1.860) 3.817 3.754 ( 5.810 5.810 -4.155) 9.207 3.805 ( 1.275 1.275 -3.054) 3.547 4.347 ( 7.357 7.357 -2.770) 10.766 4.413 ( 2.125 2.125 -6.350) 7.025 4.699 ( 3.671 3.671 14.260) 15.175 4.784 ( -2.585 -2.585 11.971) 12.517 5.598 ( 14.892 14.892 -21.508) 30.103 5.896 ( -2.372 -2.372 -14.564) 14.946 5.990 ( -3.157 -3.157 -8.509) 9.609 6.173 ( -8.477 -8.477 0.229) 11.990 6.486 ( -3.422 -3.422 -11.733) 12.692 6.491 ( -7.845 -7.845 -13.904) 17.788 7.194 ( 5.118 5.118 -0.369) 7.247 7.419 ( -11.227 -11.227 -13.147) 20.614 7.476 ( 2.102 2.102 13.861) 14.176 7.685 ( -13.241 -13.241 0.378) 18.729 8.412 ( 4.766 4.766 1.946) 7.015 8.544 ( -6.739 -6.739 1.112) 9.595 8.820 ( 6.908 6.908 20.482) 22.693 8.927 ( -2.701 -2.701 18.109) 18.507 10.020 ( 3.944 3.944 -3.264) 6.462 10.045 ( 1.641 1.641 -2.929) 3.737 11.820 ( 8.118 8.118 -14.538) 18.525 11.929 ( -1.827 -1.827 -15.294) 15.510 12.907 ( 2.673 2.673 -11.249) 11.867 12.937 ( -0.011 -0.011 -10.251) 10.251 13.577 ( -1.512 -1.512 2.993) 3.678 13.629 ( -6.012 -6.012 2.771) 8.943 13.719 ( -0.999 -0.999 6.567) 6.717 13.727 ( -1.842 -1.842 7.492) 7.931 15.042 ( 4.595 4.595 -3.394) 7.331 15.079 ( 1.996 1.996 -4.384) 5.214 15.268 ( 1.812 1.812 10.753) 11.054 15.343 ( -4.440 -4.440 10.145) 11.930 24.800 ( 1.342 1.342 -0.704) 2.025 24.824 ( -0.889 -0.889 -0.517) 1.360 25.449 ( -1.827 -1.827 0.105) 2.585 25.469 ( -3.652 -3.652 -0.005) 5.164 27.049 ( 6.726 6.726 5.084) 10.786 27.108 ( 1.831 1.831 8.162) 8.563 27.658 ( 4.756 4.756 -9.979) 12.034 27.789 ( -7.057 -7.057 -5.625) 11.456 ======================= Grid point 147 (31/60) ======================= q-point: ( 0.00 0.00 0.30) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 0.000 0.000 0.365) 0.365 1.464 ( 0.000 0.000 15.681) 15.681 1.464 ( -0.000 0.000 15.681) 15.681 1.625 ( 0.000 0.000 -12.478) 12.478 1.814 ( -0.000 0.000 -5.888) 5.888 1.814 ( 0.000 -0.000 -5.888) 5.888 2.554 ( 0.000 0.000 0.672) 0.672 2.642 ( 0.000 0.000 -3.100) 3.100 2.642 ( 0.000 0.000 -3.100) 3.100 2.993 ( 0.000 0.000 5.782) 5.782 2.993 ( 0.000 0.000 5.782) 5.782 3.105 ( -0.000 -0.000 12.356) 12.356 3.577 ( 0.000 0.000 6.638) 6.638 3.903 ( 0.000 0.000 -17.003) 17.003 3.940 ( 0.000 0.000 4.625) 4.625 3.940 ( 0.000 0.000 4.625) 4.625 4.313 ( 0.000 0.000 3.332) 3.332 5.219 ( 0.000 0.000 11.957) 11.957 5.661 ( 0.000 0.000 10.728) 10.728 5.661 ( 0.000 0.000 10.728) 10.728 6.157 ( -0.000 -0.000 31.298) 31.298 6.598 ( 0.000 0.000 6.335) 6.335 6.598 ( 0.000 0.000 6.335) 6.335 6.891 ( 0.000 0.000 25.824) 25.824 7.084 ( 0.000 0.000 -13.533) 13.533 7.084 ( 0.000 0.000 -13.533) 13.533 8.430 ( 0.000 0.000 -14.938) 14.938 8.430 ( 0.000 0.000 -14.938) 14.938 8.774 ( 0.000 0.000 -18.591) 18.591 8.984 ( -0.000 -0.000 -1.269) 1.269 8.984 ( 0.000 0.000 -1.269) 1.269 9.399 ( 0.000 0.000 -6.685) 6.685 9.399 ( 0.000 0.000 -6.685) 6.685 9.650 ( 0.000 0.000 6.154) 6.154 10.118 ( 0.000 0.000 -11.728) 11.728 12.053 ( -0.000 -0.000 -12.416) 12.416 12.381 ( 0.000 0.000 -3.999) 3.999 12.961 ( 0.000 0.000 -1.492) 1.492 13.884 ( -0.000 0.000 0.381) 0.381 13.884 ( 0.000 -0.000 0.381) 0.381 14.029 ( 0.000 0.000 -0.068) 0.068 14.358 ( -0.000 0.000 1.126) 1.126 14.358 ( 0.000 0.000 1.126) 1.126 14.815 ( 0.000 0.000 7.071) 7.071 15.027 ( -0.000 -0.000 7.271) 7.271 16.206 ( -0.000 -0.000 -1.507) 1.507 24.524 ( 0.000 0.000 -1.435) 1.435 25.056 ( -0.000 -0.000 1.518) 1.518 26.138 ( 0.000 0.000 0.016) 0.016 26.138 ( -0.000 -0.000 0.016) 0.016 26.163 ( 0.000 0.000 0.105) 0.105 26.163 ( 0.000 0.000 0.105) 0.105 26.563 ( 0.000 0.000 6.864) 6.864 29.371 ( -0.000 -0.000 -2.782) 2.782 ======================= Grid point 148 (32/60) ======================= q-point: ( 0.14 0.00 0.30) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 1.421 0.000 0.280) 1.448 1.486 ( 1.846 0.000 13.428) 13.555 1.519 ( 4.133 0.000 16.284) 16.800 1.697 ( 5.951 0.000 -8.687) 10.530 1.885 ( 5.837 0.000 -5.790) 8.222 1.898 ( 8.039 0.000 -4.736) 9.330 2.603 ( 7.992 0.000 -8.343) 11.553 2.625 ( -2.070 0.000 -2.148) 2.983 2.828 ( 10.355 0.000 -3.955) 11.085 2.926 ( -5.887 0.000 6.706) 8.923 3.051 ( 6.199 0.000 4.883) 7.891 3.131 ( 3.664 0.000 15.497) 15.924 3.602 ( 2.744 0.000 3.530) 4.471 3.722 ( -10.613 0.000 -10.005) 14.585 3.962 ( 1.647 0.000 3.252) 3.645 4.130 ( 12.421 0.000 -1.410) 12.501 4.275 ( -3.947 0.000 2.497) 4.671 5.121 ( -5.594 0.000 12.720) 13.896 5.517 ( -11.292 0.000 18.577) 21.739 5.745 ( 3.743 0.000 11.378) 11.978 6.073 ( -5.372 0.000 11.548) 12.737 6.482 ( -5.571 0.000 4.606) 7.228 6.685 ( 4.785 0.000 1.054) 4.900 6.949 ( -3.417 0.000 -8.542) 9.200 7.277 ( 21.649 0.000 13.069) 25.288 7.298 ( 18.631 0.000 0.911) 18.653 8.258 ( -12.759 0.000 -10.700) 16.652 8.275 ( -13.149 0.000 -14.429) 19.521 8.784 ( -4.529 0.000 -14.493) 15.184 8.952 ( -2.889 0.000 -0.807) 3.000 8.983 ( 2.156 0.000 -5.955) 6.333 9.319 ( -5.227 0.000 -5.003) 7.236 9.332 ( -6.240 0.000 -7.189) 9.519 9.613 ( -3.945 0.000 4.939) 6.322 10.336 ( 17.822 0.000 -10.824) 20.852 12.135 ( 7.256 0.000 -12.074) 14.087 12.282 ( -9.130 0.000 -4.016) 9.974 12.915 ( -4.002 0.000 -2.042) 4.493 13.846 ( -2.220 0.000 1.976) 2.972 13.929 ( 3.901 0.000 0.145) 3.904 14.062 ( 1.209 0.000 -0.402) 1.274 14.346 ( -1.204 0.000 0.913) 1.511 14.372 ( 1.746 0.000 0.957) 1.991 14.790 ( -2.255 0.000 5.330) 5.788 15.080 ( 4.977 0.000 7.218) 8.767 16.128 ( -6.971 0.000 0.962) 7.037 24.549 ( 2.316 0.000 -1.411) 2.712 25.025 ( -2.818 0.000 1.243) 3.080 26.138 ( -0.352 0.000 -0.198) 0.404 26.141 ( 0.241 0.000 0.029) 0.243 26.155 ( -0.017 0.000 -0.749) 0.749 26.163 ( 0.017 0.000 0.106) 0.107 26.756 ( 16.680 0.000 4.946) 17.398 29.178 ( -17.115 0.000 0.080) 17.115 ======================= Grid point 149 (33/60) ======================= q-point: ( 0.29 0.00 0.30) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 1.936 0.000 -0.167) 1.943 1.523 ( 1.239 0.000 7.972) 8.068 1.625 ( 6.405 0.000 13.789) 15.204 1.854 ( 8.978 0.000 -2.297) 9.267 1.990 ( 2.517 0.000 -5.112) 5.698 2.118 ( 11.589 0.000 0.504) 11.600 2.533 ( -6.907 0.000 0.453) 6.921 2.774 ( -8.032 0.000 7.262) 10.828 2.830 ( 10.647 0.000 -13.972) 17.566 2.913 ( -0.128 0.000 -4.790) 4.792 3.235 ( 8.619 0.000 0.758) 8.653 3.289 ( 6.617 0.000 7.493) 9.997 3.555 ( -0.048 0.000 -3.314) 3.315 3.702 ( 6.660 0.000 -1.663) 6.864 3.988 ( 0.328 0.000 -0.531) 0.624 4.136 ( -8.856 0.000 1.160) 8.932 4.458 ( 17.881 0.000 -0.779) 17.898 5.059 ( -0.638 0.000 11.456) 11.474 5.318 ( -5.264 0.000 17.414) 18.192 5.762 ( -0.850 0.000 11.820) 11.850 5.912 ( -11.100 0.000 3.360) 11.597 6.276 ( -15.332 0.000 -7.045) 16.873 6.813 ( 8.749 0.000 -8.675) 12.321 6.998 ( 9.367 0.000 -4.698) 10.479 7.648 ( 3.654 0.000 1.979) 4.156 7.749 ( 17.981 0.000 11.180) 21.173 7.970 ( -11.109 0.000 -8.910) 14.240 8.048 ( 1.702 0.000 -1.931) 2.574 8.625 ( -8.123 0.000 -13.068) 15.387 8.865 ( -5.611 0.000 2.693) 6.223 9.008 ( -1.260 0.000 -5.075) 5.230 9.156 ( -9.714 0.000 -7.327) 12.168 9.231 ( -2.739 0.000 -4.088) 4.921 9.488 ( -7.618 0.000 2.726) 8.091 10.765 ( 21.807 0.000 -8.992) 23.588 12.019 ( -15.479 0.000 -4.355) 16.080 12.322 ( 9.813 0.000 -11.196) 14.888 12.812 ( -5.577 0.000 -4.241) 7.007 13.823 ( 0.269 0.000 3.837) 3.846 14.031 ( 5.432 0.000 -0.246) 5.438 14.038 ( -3.377 0.000 2.218) 4.041 14.307 ( -2.542 0.000 0.400) 2.573 14.443 ( 4.701 0.000 -0.826) 4.774 14.729 ( -3.409 0.000 1.636) 3.782 15.229 ( 9.008 0.000 7.190) 11.526 15.938 ( -10.682 0.000 4.829) 11.722 24.619 ( 4.223 0.000 -1.271) 4.410 24.945 ( -4.670 0.000 0.540) 4.701 26.132 ( 0.046 0.000 -1.196) 1.197 26.147 ( 0.370 0.000 0.057) 0.374 26.159 ( 0.108 0.000 -1.450) 1.454 26.163 ( -0.046 0.000 0.105) 0.114 27.187 ( 23.079 0.000 2.498) 23.214 28.727 ( -24.278 0.000 3.586) 24.542 ======================= Grid point 150 (34/60) ======================= q-point: ( 0.43 0.00 0.30) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 1.828 0.000 0.412) 1.873 1.529 ( -0.637 0.000 2.955) 3.023 1.791 ( 8.871 0.000 7.066) 11.341 1.956 ( -5.647 0.000 -0.502) 5.669 2.067 ( 11.029 0.000 1.969) 11.204 2.275 ( -4.581 0.000 5.015) 6.793 2.419 ( 4.314 0.000 2.828) 5.158 2.597 ( -8.957 0.000 6.719) 11.197 2.910 ( 0.967 0.000 -6.648) 6.718 2.943 ( -0.518 0.000 -12.539) 12.550 3.340 ( 3.817 0.000 -7.610) 8.513 3.376 ( 2.685 0.000 -2.086) 3.400 3.730 ( 10.307 0.000 4.845) 11.389 3.852 ( 6.720 0.000 -3.731) 7.686 3.932 ( -9.759 0.000 2.374) 10.044 3.959 ( -3.272 0.000 -3.365) 4.693 4.827 ( 15.489 0.000 -0.382) 15.493 5.035 ( -3.919 0.000 5.962) 7.135 5.350 ( 8.386 0.000 9.205) 12.452 5.620 ( -15.364 0.000 3.195) 15.693 5.768 ( 2.810 0.000 7.644) 8.144 5.939 ( -13.857 0.000 -2.387) 14.061 7.064 ( 14.783 0.000 -11.003) 18.429 7.258 ( 14.105 0.000 -2.734) 14.368 7.405 ( -16.963 0.000 -10.519) 19.960 7.576 ( -16.116 0.000 -0.164) 16.117 8.219 ( 16.324 0.000 -5.496) 17.224 8.369 ( 18.683 0.000 13.762) 23.205 8.467 ( -8.042 0.000 -12.631) 14.974 8.693 ( -11.579 0.000 9.891) 15.228 8.947 ( -2.715 0.000 -1.005) 2.895 8.977 ( -5.917 0.000 -4.229) 7.273 9.221 ( 2.143 0.000 -4.142) 4.664 9.323 ( -7.191 0.000 -1.365) 7.320 11.222 ( 21.403 0.000 -6.996) 22.517 11.651 ( -19.287 0.000 -5.350) 20.015 12.521 ( 8.735 0.000 -9.724) 13.071 12.683 ( -6.824 0.000 -7.315) 10.004 13.860 ( 3.138 0.000 4.982) 5.888 13.946 ( -4.736 0.000 4.606) 6.606 14.143 ( 5.106 0.000 -0.376) 5.120 14.239 ( -3.943 0.000 -0.121) 3.945 14.550 ( 5.123 0.000 -1.974) 5.490 14.649 ( -4.270 0.000 -1.187) 4.432 15.446 ( 11.485 0.000 7.232) 13.572 15.697 ( -12.057 0.000 6.810) 13.847 24.721 ( 5.349 0.000 -0.895) 5.423 24.836 ( -5.511 0.000 -0.256) 5.517 26.140 ( 0.666 0.000 -1.817) 1.935 26.155 ( -0.540 0.000 -1.886) 1.962 26.155 ( 0.337 0.000 0.084) 0.347 26.161 ( -0.192 0.000 0.099) 0.216 27.688 ( 24.394 0.000 2.530) 24.525 28.206 ( -24.982 0.000 3.809) 25.271 ======================= Grid point 155 (35/60) ======================= q-point: ( 0.14 0.14 0.30) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 2.520 2.520 1.400) 3.829 1.473 ( 0.136 0.136 15.633) 15.634 1.592 ( 4.884 4.884 10.380) 12.467 1.773 ( 6.731 6.731 -6.363) 11.450 1.909 ( 2.909 2.909 -5.386) 6.778 2.009 ( 8.175 8.175 -3.618) 12.114 2.576 ( 2.718 2.718 -7.899) 8.784 2.808 ( 7.382 7.382 -3.800) 11.109 2.842 ( 1.495 1.495 -7.000) 7.312 2.953 ( 0.724 0.724 1.665) 1.955 3.028 ( 1.222 1.222 7.715) 7.906 3.176 ( 5.356 5.356 18.509) 19.999 3.604 ( -8.886 -8.886 -8.193) 15.002 3.643 ( 3.663 3.663 1.310) 5.344 4.032 ( 2.611 2.611 1.456) 3.970 4.165 ( 6.551 6.551 -1.362) 9.364 4.234 ( -3.931 -3.931 1.751) 5.828 5.075 ( -2.945 -2.945 12.946) 13.599 5.314 ( -11.930 -11.930 16.362) 23.502 5.901 ( 6.011 6.011 9.773) 12.953 6.043 ( -2.670 -2.670 1.759) 4.166 6.505 ( -5.880 -5.880 -7.308) 11.070 6.510 ( -2.283 -2.283 12.598) 13.005 7.056 ( 2.171 2.171 -1.981) 3.654 7.325 ( 13.365 13.365 -9.333) 21.080 7.557 ( 14.177 14.177 16.609) 26.036 8.078 ( -10.545 -10.545 -12.262) 19.307 8.203 ( -7.792 -7.792 -5.955) 12.525 8.631 ( -14.752 -14.752 -4.094) 21.261 8.902 ( 3.953 3.953 -15.189) 16.185 9.061 ( -13.863 -13.863 -5.547) 20.375 9.103 ( 1.180 1.180 1.227) 2.072 9.448 ( 2.647 2.647 -3.139) 4.885 9.661 ( 2.746 2.746 0.022) 3.883 10.489 ( 13.595 13.595 -10.954) 22.128 12.200 ( -7.559 -7.559 -4.625) 11.648 12.205 ( 6.254 6.254 -11.795) 14.742 12.892 ( -2.301 -2.301 -2.627) 4.182 13.835 ( -2.174 -2.174 0.969) 3.224 13.889 ( -0.125 -0.125 2.738) 2.743 14.100 ( 1.031 1.031 0.353) 1.501 14.259 ( -4.567 -4.567 1.301) 6.589 14.458 ( 4.854 4.854 -0.114) 6.866 14.790 ( -0.119 -0.119 3.241) 3.246 15.121 ( 4.013 4.013 7.233) 9.194 16.062 ( -6.001 -6.001 2.702) 8.907 24.572 ( 2.128 2.128 -1.392) 3.316 25.000 ( -2.302 -2.302 1.024) 3.413 25.913 ( -7.999 -7.999 0.999) 11.357 26.014 ( -5.593 -5.593 0.020) 7.910 26.280 ( 6.507 6.507 -0.567) 9.220 26.496 ( 13.501 13.501 -4.471) 19.610 26.808 ( 7.812 7.812 6.105) 12.623 29.012 ( -14.858 -14.858 1.780) 21.088 ======================= Grid point 156 (36/60) ======================= q-point: ( 0.29 0.14 0.30) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 2.610 1.889 4.070) 5.191 1.524 ( 4.083 1.916 8.069) 9.245 1.669 ( 2.569 4.661 6.028) 8.042 1.955 ( 7.543 5.959 -2.166) 9.854 1.964 ( 3.500 0.577 -4.013) 5.356 2.200 ( 9.675 6.006 0.495) 11.398 2.597 ( -3.402 3.951 -1.319) 5.378 2.760 ( -8.304 0.204 -0.162) 8.309 2.924 ( 5.611 6.376 -13.998) 16.374 2.975 ( 1.752 6.744 3.728) 7.903 3.168 ( 8.063 -6.433 0.564) 10.330 3.316 ( 1.831 3.058 6.493) 7.407 3.497 ( 5.582 -3.926 0.095) 6.825 3.741 ( 4.863 2.675 -3.243) 6.428 4.027 ( -1.838 2.583 0.392) 3.195 4.124 ( -5.537 0.109 -0.402) 5.552 4.435 ( 17.087 -0.746 -1.611) 17.179 5.040 ( -0.600 -1.442 11.237) 11.345 5.125 ( -4.613 -11.500 11.688) 17.033 5.823 ( -14.513 -2.436 -4.788) 15.475 5.996 ( -0.422 8.690 4.191) 9.657 6.296 ( -6.893 1.059 0.088) 6.974 6.643 ( 5.915 -11.626 -7.518) 15.056 7.063 ( 3.452 2.400 3.449) 5.438 7.506 ( -14.533 -12.751 -8.222) 21.009 7.760 ( 21.461 3.819 -3.448) 22.070 7.943 ( -15.111 -2.987 1.015) 15.437 8.161 ( 12.802 6.125 9.745) 17.215 8.389 ( -4.886 -14.457 -5.809) 16.329 8.783 ( -11.274 -18.605 -3.552) 22.042 8.936 ( -2.760 1.011 -9.398) 9.847 9.033 ( -6.300 4.712 5.326) 9.501 9.481 ( 1.198 10.867 -3.396) 11.448 9.675 ( -1.755 11.537 -3.016) 12.053 10.847 ( 19.304 7.761 -10.137) 23.144 11.978 ( -13.312 -3.798 -5.895) 15.046 12.370 ( 8.789 4.293 -11.019) 14.734 12.818 ( -4.667 0.307 -4.520) 6.504 13.799 ( -0.209 -2.684 2.773) 3.865 13.923 ( 2.293 -4.819 2.365) 5.838 14.064 ( -3.779 -1.019 3.582) 5.305 14.178 ( -3.226 -8.389 1.123) 9.057 14.566 ( 5.206 7.704 -2.003) 9.512 14.779 ( -1.027 4.098 -0.432) 4.247 15.248 ( 7.946 1.856 7.256) 10.920 15.895 ( -9.584 -4.033 5.511) 11.768 24.636 ( 3.881 1.598 -1.267) 4.384 24.932 ( -4.106 -1.227 0.435) 4.307 25.808 ( -2.401 -12.849 0.513) 13.081 25.910 ( -4.271 -10.365 -0.065) 11.210 26.407 ( 5.509 12.200 -1.039) 13.426 26.607 ( -0.002 22.980 -2.504) 23.116 27.163 ( 22.332 -2.275 2.259) 22.561 28.614 ( -21.819 -10.339 3.672) 24.423 ======================= Grid point 157 (37/60) ======================= q-point: ( 0.43 0.14 0.30) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 2.353 4.714 0.457) 5.288 1.587 ( 0.559 4.811 2.452) 5.429 1.754 ( 6.683 -1.384 4.554) 8.204 1.904 ( -5.941 -3.313 -2.013) 7.094 2.191 ( 11.552 9.709 3.560) 15.505 2.384 ( 4.062 5.683 4.829) 8.492 2.450 ( -5.780 3.576 0.956) 6.863 2.581 ( -8.224 -2.065 0.327) 8.486 2.975 ( 0.873 6.355 -3.046) 7.101 3.000 ( -0.964 5.795 -7.244) 9.327 3.292 ( 5.553 -4.114 -6.398) 9.418 3.357 ( 1.263 -1.336 -1.882) 2.631 3.696 ( 7.994 -2.876 3.128) 9.053 3.788 ( -1.216 -3.957 -1.724) 4.484 3.995 ( 0.252 5.405 0.307) 5.420 4.035 ( -3.160 5.723 -3.208) 7.283 4.815 ( 17.243 -0.525 -1.741) 17.339 5.025 ( -2.520 -0.974 7.290) 7.775 5.138 ( 6.084 -11.837 3.535) 13.771 5.430 ( -19.867 -9.121 -8.318) 23.389 6.017 ( 3.326 13.762 5.546) 15.206 6.146 ( -7.993 10.490 1.737) 13.302 6.792 ( 10.565 -18.223 -14.958) 25.835 7.071 ( -12.804 -21.468 -11.514) 27.520 7.327 ( 8.198 -0.536 6.405) 10.417 7.603 ( -15.671 -3.250 4.415) 16.602 8.151 ( 12.209 -1.502 -5.987) 13.680 8.242 ( -0.674 -15.445 -5.672) 16.467 8.507 ( 7.659 -10.264 3.184) 13.196 8.687 ( 2.107 -2.396 6.257) 7.023 8.760 ( -8.185 -1.907 1.103) 8.476 8.900 ( -7.705 12.440 5.508) 15.635 9.520 ( 2.850 15.687 -4.417) 16.545 9.601 ( -4.484 15.828 -3.928) 16.913 11.261 ( 19.642 3.779 -8.620) 21.781 11.653 ( -17.415 0.230 -7.171) 18.835 12.550 ( 8.083 2.698 -9.621) 12.852 12.702 ( -6.372 1.641 -7.304) 9.831 13.832 ( 3.115 -2.960 4.181) 5.996 13.915 ( -3.946 -2.902 3.934) 6.283 14.037 ( 2.557 -7.703 2.624) 8.530 14.109 ( -3.563 -9.247 1.494) 10.022 14.667 ( 4.324 8.252 -3.001) 9.788 14.741 ( -2.665 7.077 -2.596) 7.995 15.444 ( 10.541 -0.191 7.258) 12.800 15.675 ( -11.081 -2.063 6.962) 13.248 24.729 ( 4.901 0.809 -0.908) 5.050 24.835 ( -5.000 -0.150 -0.294) 5.011 25.796 ( 0.873 -14.445 -0.035) 14.471 25.836 ( -2.811 -13.436 -0.184) 13.728 26.507 ( 4.014 16.886 -1.344) 17.408 26.576 ( -2.498 20.523 -1.562) 20.734 27.648 ( 23.388 -3.701 1.764) 23.744 28.137 ( -23.220 -6.353 3.182) 24.283 ======================= Grid point 163 (38/60) ======================= q-point: ( 0.29 0.29 0.30) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 3.278 3.278 7.416) 8.745 1.618 ( 4.830 4.830 1.651) 7.028 1.764 ( 2.939 2.939 1.889) 4.565 1.921 ( -1.863 -1.863 -8.203) 8.615 2.172 ( 10.597 10.597 3.979) 15.505 2.298 ( 3.427 3.427 -0.827) 4.917 2.567 ( -5.800 -5.800 -3.854) 9.063 2.841 ( 1.808 1.808 -3.623) 4.434 3.006 ( -2.097 -2.097 9.666) 10.111 3.048 ( 3.961 3.961 -9.495) 11.024 3.143 ( 5.526 5.526 0.680) 7.844 3.403 ( 3.127 3.127 -3.811) 5.838 3.471 ( 3.587 3.587 6.259) 8.056 3.767 ( -0.527 -0.527 -4.410) 4.473 4.064 ( 2.819 2.819 3.394) 5.236 4.170 ( 1.901 1.901 -5.494) 6.117 4.523 ( 10.828 10.828 -5.137) 16.151 4.939 ( -4.542 -4.542 5.012) 8.147 5.027 ( -0.323 -0.323 9.488) 9.499 5.773 ( -10.297 -10.297 -16.767) 22.208 5.912 ( -4.042 -4.042 -13.199) 14.383 6.406 ( -2.969 -2.969 3.424) 5.418 6.468 ( 2.981 2.981 4.261) 5.995 6.914 ( -15.696 -15.696 -9.502) 24.146 7.310 ( -4.916 -4.916 4.245) 8.146 7.829 ( -1.975 -1.975 3.783) 4.702 7.843 ( -17.735 -17.735 -6.332) 25.868 8.031 ( 11.194 11.194 2.497) 16.027 8.262 ( -12.850 -12.850 -2.262) 18.312 8.679 ( 11.993 11.993 13.974) 21.977 8.879 ( -6.286 -6.286 -1.612) 9.035 9.133 ( 3.094 3.094 3.755) 5.767 9.668 ( 6.985 6.985 -4.495) 10.853 9.844 ( 4.064 4.064 -4.778) 7.474 11.076 ( 13.371 13.371 -11.750) 22.263 11.860 ( -7.611 -7.611 -9.048) 14.062 12.487 ( 6.454 6.454 -10.455) 13.878 12.807 ( -1.713 -1.713 -5.618) 6.118 13.726 ( -2.719 -2.719 1.980) 4.325 13.873 ( -0.525 -0.525 5.077) 5.131 13.994 ( -7.721 -7.721 1.635) 11.041 14.018 ( -3.945 -3.945 5.637) 7.931 14.719 ( 6.625 6.625 -3.381) 9.961 14.864 ( 3.193 3.193 -3.076) 5.464 15.312 ( 4.499 4.499 7.463) 9.807 15.777 ( -6.998 -6.998 6.641) 11.919 24.684 ( 2.904 2.904 -1.179) 4.272 24.893 ( -2.514 -2.514 0.116) 3.558 25.615 ( -5.744 -5.744 0.598) 8.145 25.722 ( -7.456 -7.456 0.082) 10.545 26.647 ( 10.502 10.502 -1.281) 14.907 27.083 ( 12.671 12.671 -8.172) 19.695 27.101 ( 5.715 5.715 6.711) 10.506 28.326 ( -16.328 -16.328 3.077) 23.296 ======================= Grid point 164 (39/60) ======================= q-point: ( 0.43 0.29 0.30) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 6.266 3.451 0.031) 7.153 1.703 ( 2.319 5.581 0.192) 6.046 1.782 ( 0.132 3.416 0.460) 3.450 1.853 ( -5.025 -1.231 -4.868) 7.103 2.311 ( 4.104 -5.342 0.913) 6.798 2.419 ( -3.845 -4.391 -4.174) 7.175 2.464 ( 8.313 7.338 1.096) 11.142 2.691 ( -10.662 11.291 3.226) 15.861 3.086 ( 4.112 -2.029 6.339) 7.823 3.130 ( 1.409 6.224 -1.013) 6.461 3.219 ( 5.151 -1.551 -5.041) 7.372 3.364 ( -6.111 2.644 -4.335) 7.945 3.626 ( 8.312 -2.002 -1.054) 8.615 3.745 ( -2.383 0.427 0.136) 2.425 4.138 ( 2.898 7.590 -1.462) 8.255 4.174 ( -0.912 6.966 -5.027) 8.639 4.848 ( 16.752 4.536 -2.667) 17.559 4.963 ( 7.851 -3.156 -6.300) 10.550 5.009 ( -2.467 -1.077 7.821) 8.272 5.352 ( -22.996 1.506 -19.845) 30.412 6.031 ( 10.040 -14.702 -15.150) 23.377 6.257 ( -9.594 -3.838 -5.956) 11.927 6.517 ( 0.816 -4.607 -1.013) 4.787 6.625 ( -9.455 -15.921 -3.879) 18.919 7.274 ( 2.900 -5.330 5.529) 8.209 7.457 ( -14.231 -10.484 -1.273) 17.722 7.872 ( 3.608 -13.370 5.773) 15.004 7.998 ( -8.863 -13.414 1.343) 16.134 8.360 ( 16.010 3.768 1.956) 16.563 8.669 ( -12.746 -1.151 2.248) 12.994 8.963 ( 11.630 12.132 13.290) 21.426 9.129 ( -3.904 8.448 8.494) 12.600 9.785 ( 4.490 9.421 -5.535) 11.813 9.857 ( -2.071 8.173 -5.270) 9.943 11.375 ( 14.454 6.724 -12.102) 20.015 11.655 ( -11.828 -0.321 -11.289) 16.354 12.624 ( 6.288 4.027 -9.307) 11.932 12.740 ( -4.586 1.613 -7.481) 8.922 13.725 ( 2.753 -6.272 2.378) 7.251 13.827 ( -6.223 -6.335 2.558) 9.241 13.895 ( 1.218 -4.526 5.462) 7.198 13.945 ( -3.141 -5.163 5.750) 8.342 14.835 ( 4.311 7.272 -4.012) 9.357 14.891 ( -0.785 6.441 -4.075) 7.662 15.440 ( 7.537 -0.091 7.424) 10.579 15.612 ( -8.428 -3.839 7.212) 11.738 24.753 ( 3.600 1.415 -0.882) 3.967 24.829 ( -3.468 -0.462 -0.384) 3.519 25.557 ( -0.078 -8.220 0.248) 8.224 25.601 ( -4.064 -8.824 0.085) 9.715 26.842 ( 8.078 14.757 -0.938) 16.850 26.988 ( -5.926 18.256 -0.139) 19.194 27.542 ( 20.578 -6.044 -0.988) 21.470 27.954 ( -18.803 -10.646 1.216) 21.642 ======================= Grid point 171 (40/60) ======================= q-point: ( 0.43 0.43 0.30) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 5.692 5.692 -5.674) 9.849 1.795 ( 2.654 2.654 -1.919) 4.215 1.830 ( 0.370 0.370 0.020) 0.523 1.843 ( -1.108 -1.108 -8.017) 8.169 2.187 ( -2.715 -2.715 -2.055) 4.355 2.252 ( -7.361 -7.361 -5.655) 11.847 2.700 ( 11.083 11.083 3.158) 15.989 2.866 ( -0.089 -0.089 -0.773) 0.783 3.005 ( 0.936 0.936 13.948) 14.011 3.122 ( -5.465 -5.465 8.812) 11.721 3.253 ( 3.793 3.793 -8.323) 9.902 3.344 ( -4.382 -4.382 -6.627) 9.073 3.696 ( 6.131 6.131 -2.132) 8.929 3.768 ( -0.134 -0.134 -1.173) 1.188 4.269 ( 3.822 3.822 -4.194) 6.842 4.283 ( 2.465 2.465 -6.111) 7.035 4.938 ( 3.746 3.746 7.275) 8.999 4.996 ( -0.978 -0.978 6.405) 6.553 5.091 ( 14.488 14.488 -23.985) 31.545 5.388 ( -5.815 -5.815 -26.244) 27.503 5.710 ( -4.559 -4.559 -18.074) 19.190 5.936 ( -18.700 -18.700 -19.911) 33.103 6.490 ( -0.261 -0.261 6.900) 6.910 6.505 ( -0.655 -0.655 6.145) 6.214 7.123 ( -5.177 -5.177 -4.980) 8.854 7.190 ( -11.120 -11.120 -9.119) 18.179 7.773 ( 0.913 0.913 14.889) 14.945 7.822 ( -3.857 -3.857 11.122) 12.388 8.484 ( 6.517 6.517 5.255) 10.610 8.607 ( -4.807 -4.807 4.968) 8.419 9.171 ( 6.938 6.938 14.746) 17.712 9.233 ( 1.158 1.158 12.473) 12.580 9.921 ( 3.818 3.818 -6.423) 8.391 9.950 ( 1.130 1.130 -6.188) 6.391 11.519 ( 6.409 6.409 -14.654) 17.230 11.622 ( -3.172 -3.172 -14.476) 15.155 12.705 ( 3.412 3.412 -8.753) 9.996 12.752 ( -0.789 -0.789 -8.051) 8.128 13.635 ( -1.280 -1.280 2.695) 3.247 13.683 ( -5.486 -5.486 2.506) 8.154 13.854 ( -0.296 -0.296 6.481) 6.495 13.873 ( -2.111 -2.111 6.661) 7.300 14.957 ( 3.988 3.988 -4.615) 7.287 14.984 ( 1.790 1.790 -4.849) 5.470 15.455 ( 1.914 1.914 7.694) 8.156 15.523 ( -4.243 -4.243 7.473) 9.584 24.785 ( 1.533 1.533 -0.731) 2.288 24.813 ( -1.063 -1.063 -0.526) 1.593 25.451 ( -1.993 -1.993 0.095) 2.820 25.469 ( -3.661 -3.661 0.047) 5.177 27.116 ( 11.217 11.217 1.289) 15.916 27.267 ( 2.056 2.056 7.320) 7.876 27.464 ( 4.888 4.888 -8.909) 11.276 27.705 ( -12.852 -12.852 -2.326) 18.323 ======================= Grid point 196 (41/60) ======================= q-point: ( 0.00 0.00 0.40) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( -0.000 -0.000 0.202) 0.202 1.433 ( 0.000 0.000 -6.643) 6.643 1.630 ( 0.000 0.000 -1.230) 1.230 1.630 ( 0.000 0.000 -1.230) 1.230 1.761 ( 0.000 0.000 3.602) 3.602 1.761 ( 0.000 0.000 3.602) 3.602 2.394 ( 0.000 0.000 -8.957) 8.957 2.587 ( 0.000 0.000 -2.040) 2.040 2.587 ( -0.000 -0.000 -2.040) 2.040 3.100 ( 0.000 0.000 4.356) 4.356 3.100 ( 0.000 0.000 4.356) 4.356 3.392 ( -0.000 -0.000 10.148) 10.148 3.624 ( 0.000 0.000 -10.243) 10.243 3.685 ( 0.000 0.000 3.901) 3.901 4.068 ( 0.000 0.000 6.663) 6.663 4.068 ( 0.000 0.000 6.663) 6.663 4.412 ( 0.000 0.000 5.368) 5.368 5.455 ( 0.000 0.000 10.719) 10.719 5.788 ( 0.000 0.000 2.628) 2.628 5.788 ( -0.000 -0.000 2.628) 2.628 6.563 ( 0.000 0.000 -7.956) 7.956 6.563 ( 0.000 0.000 -7.956) 7.956 6.686 ( 0.000 0.000 20.115) 20.115 7.028 ( 0.000 0.000 5.984) 5.984 7.028 ( -0.000 -0.000 5.984) 5.984 7.313 ( -0.000 -0.000 15.437) 15.437 8.161 ( 0.000 0.000 -10.738) 10.738 8.161 ( 0.000 0.000 -10.738) 10.738 8.430 ( -0.000 -0.000 -14.358) 14.358 8.989 ( 0.000 -0.000 1.365) 1.365 8.989 ( 0.000 0.000 1.365) 1.365 9.259 ( 0.000 0.000 -6.620) 6.620 9.259 ( 0.000 0.000 -6.620) 6.620 9.756 ( -0.000 -0.000 4.060) 4.060 9.898 ( 0.000 0.000 -9.268) 9.268 11.846 ( 0.000 0.000 -7.759) 7.759 12.311 ( 0.000 0.000 -2.693) 2.693 12.935 ( -0.000 -0.000 -0.991) 0.991 13.894 ( 0.000 0.000 0.451) 0.451 13.894 ( 0.000 0.000 0.451) 0.451 14.035 ( 0.000 0.000 0.428) 0.428 14.371 ( 0.000 0.000 0.227) 0.227 14.371 ( 0.000 -0.000 0.227) 0.227 14.923 ( 0.000 0.000 3.729) 3.729 15.140 ( -0.000 -0.000 3.891) 3.891 16.182 ( 0.000 0.000 -0.895) 0.895 24.501 ( 0.000 0.000 -0.856) 0.856 25.081 ( 0.000 0.000 0.930) 0.930 26.140 ( 0.000 0.000 0.097) 0.097 26.140 ( -0.000 -0.000 0.097) 0.097 26.164 ( 0.000 0.000 0.023) 0.023 26.164 ( 0.000 0.000 0.023) 0.023 26.677 ( -0.000 -0.000 4.184) 4.184 29.325 ( 0.000 0.000 -1.718) 1.718 ======================= Grid point 197 (42/60) ======================= q-point: ( 0.14 0.00 0.40) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 0.894 0.000 -0.378) 0.971 1.580 ( 10.745 0.000 -2.514) 11.035 1.643 ( 2.142 0.000 1.285) 2.498 1.737 ( 7.026 0.000 3.225) 7.731 1.829 ( 7.248 0.000 -0.884) 7.302 1.830 ( 6.324 0.000 3.117) 7.051 2.339 ( 0.477 0.000 -13.683) 13.691 2.583 ( -0.700 0.000 -1.531) 1.684 2.773 ( 11.644 0.000 -1.080) 11.694 3.054 ( -4.364 0.000 5.311) 6.874 3.125 ( 2.341 0.000 2.786) 3.639 3.436 ( 3.285 0.000 10.488) 10.991 3.543 ( -6.000 0.000 -6.782) 9.055 3.662 ( -1.396 0.000 2.443) 2.814 4.052 ( -1.696 0.000 4.475) 4.786 4.176 ( 10.043 0.000 4.240) 10.901 4.338 ( -6.605 0.000 3.141) 7.314 5.351 ( -6.798 0.000 9.139) 11.390 5.798 ( -1.325 0.000 9.696) 9.786 5.885 ( 5.292 0.000 3.231) 6.200 6.282 ( -19.205 0.000 8.997) 21.208 6.421 ( -12.019 0.000 -8.091) 14.488 6.515 ( -3.742 0.000 -12.272) 12.830 6.924 ( -3.447 0.000 6.308) 7.188 7.511 ( 27.128 0.000 14.062) 30.556 7.555 ( 16.623 0.000 10.975) 19.919 8.016 ( -11.246 0.000 -10.698) 15.522 8.079 ( -6.456 0.000 -6.744) 9.336 8.478 ( 0.650 0.000 -13.779) 13.794 8.928 ( -3.575 0.000 -0.386) 3.596 8.947 ( -3.034 0.000 0.146) 3.037 9.193 ( -5.990 0.000 -6.216) 8.632 9.212 ( -3.214 0.000 -4.807) 5.783 9.710 ( -4.579 0.000 3.973) 6.062 10.133 ( 19.209 0.000 -8.599) 21.046 11.935 ( 7.941 0.000 -7.402) 10.856 12.211 ( -9.252 0.000 -2.740) 9.649 12.884 ( -4.657 0.000 -1.050) 4.774 13.889 ( -0.170 0.000 1.930) 1.938 13.934 ( 3.549 0.000 0.282) 3.560 14.048 ( 0.750 0.000 -0.788) 1.087 14.355 ( -1.466 0.000 0.142) 1.473 14.382 ( 1.236 0.000 0.151) 1.245 14.877 ( -4.249 0.000 3.116) 5.269 15.191 ( 4.850 0.000 3.805) 6.164 16.135 ( -4.451 0.000 -0.044) 4.451 24.526 ( 2.350 0.000 -0.852) 2.500 25.046 ( -3.238 0.000 0.765) 3.327 26.137 ( -0.740 0.000 0.035) 0.741 26.142 ( 0.250 0.000 0.097) 0.269 26.144 ( -0.862 0.000 -0.357) 0.933 26.165 ( 0.023 0.000 0.028) 0.036 26.844 ( 14.747 0.000 3.437) 15.142 29.168 ( -14.287 0.000 -0.684) 14.303 ======================= Grid point 198 (43/60) ======================= q-point: ( 0.29 0.00 0.40) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 1.943 0.000 -0.431) 1.991 1.610 ( -1.608 0.000 1.572) 2.249 1.845 ( 3.840 0.000 7.091) 8.064 1.869 ( 12.054 0.000 3.627) 12.588 1.947 ( 2.971 0.000 1.903) 3.528 2.090 ( 16.461 0.000 -3.755) 16.884 2.493 ( 12.825 0.000 -16.462) 20.868 2.533 ( -4.590 0.000 -0.065) 4.590 2.923 ( -7.816 0.000 6.781) 10.347 2.931 ( 2.090 0.000 3.999) 4.512 3.197 ( 2.937 0.000 -2.930) 4.148 3.341 ( -6.775 0.000 -0.701) 6.811 3.616 ( 9.234 0.000 5.256) 10.625 3.664 ( 2.176 0.000 -1.504) 2.645 3.990 ( -4.161 0.000 0.038) 4.162 4.153 ( -9.587 0.000 0.792) 9.620 4.472 ( 16.510 0.000 1.512) 16.579 5.224 ( -5.592 0.000 4.314) 7.063 5.651 ( -9.524 0.000 14.976) 17.748 5.927 ( -1.008 0.000 4.517) 4.628 5.997 ( -12.180 0.000 5.113) 13.210 6.136 ( -13.257 0.000 -5.718) 14.438 6.533 ( 8.005 0.000 -16.331) 18.187 6.982 ( 8.606 0.000 3.279) 9.210 7.594 ( -16.745 0.000 -5.405) 17.595 7.863 ( -0.442 0.000 0.125) 0.460 7.923 ( 2.682 0.000 2.555) 3.704 8.179 ( 24.585 0.000 10.517) 26.740 8.374 ( -8.348 0.000 -11.029) 13.832 8.891 ( -2.182 0.000 0.151) 2.187 8.916 ( 1.430 0.000 -3.354) 3.646 9.041 ( -7.282 0.000 -3.950) 8.284 9.150 ( -2.346 0.000 -3.406) 4.136 9.563 ( -9.386 0.000 3.762) 10.112 10.597 ( 23.692 0.000 -7.051) 24.719 11.941 ( -16.080 0.000 -3.059) 16.369 12.143 ( 11.019 0.000 -6.456) 12.771 12.753 ( -7.498 0.000 -1.728) 7.694 13.899 ( 1.267 0.000 3.388) 3.617 14.028 ( 5.119 0.000 -0.038) 5.120 14.046 ( -1.165 0.000 -0.860) 1.448 14.309 ( -2.901 0.000 -0.055) 2.902 14.429 ( 3.315 0.000 -0.528) 3.356 14.763 ( -6.118 0.000 1.498) 6.299 15.337 ( 8.918 0.000 3.659) 9.640 15.998 ( -8.431 0.000 1.619) 8.585 24.597 ( 4.399 0.000 -0.791) 4.470 24.954 ( -5.315 0.000 0.334) 5.326 26.115 ( -0.646 0.000 -0.504) 0.819 26.137 ( -0.409 0.000 -0.795) 0.894 26.149 ( 0.378 0.000 0.094) 0.389 26.165 ( -0.036 0.000 0.042) 0.055 27.240 ( 21.999 0.000 2.303) 22.119 28.769 ( -22.656 0.000 1.005) 22.678 ======================= Grid point 199 (44/60) ======================= q-point: ( 0.43 0.00 0.40) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 2.781 0.000 -0.066) 2.781 1.563 ( -2.737 0.000 0.797) 2.851 1.916 ( 2.938 0.000 4.365) 5.262 1.961 ( -1.097 0.000 0.711) 1.307 2.118 ( 11.782 0.000 2.864) 12.125 2.333 ( -5.121 0.000 1.182) 5.256 2.478 ( 10.304 0.000 2.203) 10.537 2.730 ( -10.762 0.000 5.865) 12.257 2.757 ( 9.950 0.000 -5.527) 11.382 2.897 ( -4.312 0.000 5.037) 6.631 3.191 ( 1.629 0.000 -6.457) 6.659 3.281 ( -3.517 0.000 -7.211) 8.023 3.754 ( 5.916 0.000 -4.606) 7.498 3.812 ( 8.555 0.000 2.530) 8.921 3.883 ( -5.893 0.000 -3.777) 6.999 3.971 ( -7.422 0.000 1.663) 7.607 4.816 ( 15.185 0.000 -0.204) 15.186 5.077 ( -9.392 0.000 -0.616) 9.412 5.555 ( 1.752 0.000 9.664) 9.822 5.718 ( -12.511 0.000 5.678) 13.739 5.893 ( -0.979 0.000 3.872) 3.994 5.932 ( -5.504 0.000 0.447) 5.522 6.817 ( 17.207 0.000 -11.757) 20.840 7.205 ( -19.167 0.000 -8.468) 20.955 7.236 ( 14.761 0.000 1.547) 14.842 7.574 ( -16.657 0.000 1.507) 16.725 8.121 ( 6.769 0.000 -5.519) 8.734 8.229 ( -5.103 0.000 -10.552) 11.721 8.635 ( 16.599 0.000 11.142) 19.992 8.837 ( -4.152 0.000 4.116) 5.846 8.928 ( -0.442 0.000 -0.779) 0.895 8.939 ( -1.905 0.000 -0.144) 1.910 9.149 ( 3.696 0.000 -2.807) 4.641 9.330 ( -11.846 0.000 1.740) 11.973 11.093 ( 23.177 0.000 -5.309) 23.778 11.554 ( -20.539 0.000 -3.899) 20.906 12.372 ( 10.538 0.000 -5.021) 11.673 12.578 ( -9.122 0.000 -3.263) 9.688 13.941 ( 2.670 0.000 3.050) 4.053 14.002 ( -2.813 0.000 1.164) 3.044 14.137 ( 5.066 0.000 -0.241) 5.071 14.235 ( -4.181 0.000 -0.229) 4.187 14.518 ( 5.032 0.000 -1.100) 5.151 14.634 ( -5.957 0.000 -0.302) 5.965 15.552 ( 11.236 0.000 3.449) 11.754 15.791 ( -11.053 0.000 2.872) 11.420 24.705 ( 5.755 0.000 -0.575) 5.784 24.832 ( -6.114 0.000 -0.172) 6.117 26.113 ( 0.325 0.000 -0.937) 0.992 26.125 ( -0.676 0.000 -1.062) 1.259 26.157 ( 0.335 0.000 0.082) 0.345 26.162 ( -0.183 0.000 0.062) 0.193 27.734 ( 24.678 0.000 1.839) 24.747 28.260 ( -25.162 0.000 1.747) 25.223 ======================= Grid point 204 (45/60) ======================= q-point: ( 0.14 0.14 0.40) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 2.577 2.577 0.427) 3.669 1.658 ( 4.500 4.500 -0.950) 6.434 1.705 ( 0.071 0.071 6.325) 6.326 1.736 ( 9.067 9.067 -0.406) 12.828 1.865 ( 3.749 3.749 2.232) 5.753 1.964 ( 9.034 9.034 0.036) 12.776 2.316 ( 2.304 2.304 -15.356) 15.698 2.721 ( 6.073 6.073 -3.825) 9.401 2.790 ( 3.483 3.483 1.207) 5.072 2.993 ( -3.908 -3.908 1.606) 5.755 3.175 ( 2.949 2.949 6.115) 7.402 3.470 ( -6.011 -6.011 -4.980) 9.852 3.474 ( 3.359 3.359 10.141) 11.199 3.661 ( 0.012 0.012 0.433) 0.433 4.077 ( -0.113 -0.113 2.213) 2.219 4.212 ( 6.233 6.233 4.535) 9.913 4.276 ( -5.478 -5.478 2.078) 8.021 5.315 ( -3.556 -3.556 10.185) 11.359 5.573 ( -10.972 -10.972 7.861) 17.395 6.023 ( -3.110 -3.110 3.199) 5.439 6.037 ( -14.155 -14.155 -0.443) 20.023 6.339 ( -0.036 -0.036 -8.892) 8.892 6.502 ( -2.770 -2.770 -6.537) 7.621 7.241 ( 2.036 2.036 13.710) 14.009 7.273 ( 11.816 11.816 2.907) 16.961 7.687 ( -12.676 -12.676 -5.430) 18.731 7.996 ( 16.403 16.403 5.847) 23.923 8.131 ( -0.982 -0.982 -1.500) 2.044 8.589 ( -16.310 -16.310 -0.702) 23.077 8.592 ( 6.242 6.242 -14.140) 16.669 8.970 ( -11.523 -11.523 -3.085) 16.585 9.125 ( 3.785 3.785 1.015) 5.448 9.344 ( 3.977 3.977 -5.755) 8.047 9.706 ( -0.867 -0.867 2.937) 3.182 10.283 ( 13.843 13.843 -8.679) 21.414 12.011 ( 6.818 6.818 -7.119) 11.986 12.122 ( -8.250 -8.250 -2.944) 12.033 12.853 ( -3.071 -3.071 -1.275) 4.526 13.852 ( -1.850 -1.850 0.681) 2.703 13.954 ( 1.249 1.249 3.459) 3.884 14.079 ( 1.908 1.908 -2.068) 3.400 14.277 ( -4.395 -4.395 0.478) 6.234 14.453 ( 3.765 3.765 -0.372) 5.338 14.848 ( -2.573 -2.573 2.302) 4.306 15.232 ( 3.983 3.983 3.769) 6.777 16.092 ( -4.088 -4.088 0.639) 5.816 24.549 ( 2.157 2.157 -0.850) 3.167 25.017 ( -2.639 -2.639 0.635) 3.785 25.928 ( -7.964 -7.964 0.494) 11.273 26.016 ( -5.571 -5.571 0.122) 7.879 26.271 ( 6.085 6.085 -0.294) 8.610 26.436 ( 11.436 11.436 -1.803) 16.273 26.910 ( 7.833 7.833 3.747) 11.693 29.026 ( -13.054 -13.054 0.034) 18.461 ======================= Grid point 205 (46/60) ======================= q-point: ( 0.29 0.14 0.40) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 2.067 4.602 -0.075) 5.045 1.658 ( -1.665 3.600 1.959) 4.424 1.768 ( 3.787 -2.450 3.911) 5.969 1.903 ( -0.228 -3.486 1.302) 3.728 2.011 ( 14.005 9.294 4.131) 17.309 2.188 ( 12.278 7.492 -1.752) 14.490 2.485 ( 10.574 4.369 -10.872) 15.783 2.726 ( -1.726 9.312 -2.995) 9.933 2.788 ( -6.783 -4.521 2.700) 8.587 3.016 ( 4.381 1.438 -0.722) 4.667 3.212 ( -0.892 1.909 4.150) 4.654 3.329 ( -4.205 -0.392 -1.141) 4.374 3.584 ( 5.413 -2.628 3.366) 6.895 3.685 ( 3.355 1.438 -1.338) 3.888 4.023 ( -3.942 2.733 -0.646) 4.840 4.138 ( -6.641 -1.050 1.258) 6.840 4.461 ( 15.585 -0.126 3.142) 15.899 5.219 ( -5.065 -0.811 5.731) 7.691 5.356 ( -8.816 -17.290 10.478) 22.055 5.703 ( -18.128 -15.081 -4.235) 23.958 5.941 ( 0.553 -12.481 -8.345) 15.024 6.313 ( -7.293 8.227 -0.972) 11.037 6.473 ( 2.217 1.400 -5.659) 6.237 7.172 ( -3.806 -4.663 4.530) 7.534 7.348 ( -8.465 -0.385 -4.534) 9.611 7.743 ( 16.478 -4.709 1.237) 17.182 8.012 ( -10.567 2.108 3.886) 11.454 8.236 ( -7.576 -12.331 -2.255) 14.647 8.389 ( 11.756 5.296 3.752) 13.429 8.731 ( 3.745 0.331 -7.854) 8.707 8.784 ( -3.307 -7.058 1.675) 7.972 9.114 ( -3.770 6.672 2.625) 8.101 9.392 ( 1.320 11.026 -4.781) 12.090 9.659 ( -3.773 7.051 0.913) 8.050 10.660 ( 20.698 6.294 -7.760) 22.983 11.881 ( -14.404 -5.563 -3.609) 15.857 12.193 ( 9.860 4.613 -6.324) 12.590 12.753 ( -6.378 -0.331 -2.033) 6.703 13.842 ( 1.010 -4.656 1.353) 4.952 13.981 ( 1.113 -1.270 3.155) 3.578 14.093 ( -0.762 0.943 -0.310) 1.251 14.191 ( -3.393 -7.643 0.271) 8.367 14.533 ( 3.908 6.385 -1.227) 7.586 14.780 ( -3.700 1.509 0.316) 4.009 15.357 ( 7.873 1.958 3.688) 8.912 15.965 ( -7.829 -3.132 1.990) 8.663 24.614 ( 4.047 1.611 -0.792) 4.428 24.939 ( -4.673 -1.392 0.272) 4.883 25.817 ( -2.873 -12.401 0.294) 12.733 25.911 ( -4.405 -10.114 0.062) 11.032 26.390 ( 5.134 11.722 -0.638) 12.813 26.562 ( 1.341 21.101 -1.713) 21.213 27.217 ( 20.187 -1.941 2.496) 20.434 28.658 ( -20.960 -10.168 1.168) 23.325 ======================= Grid point 206 (47/60) ======================= q-point: ( 0.43 0.14 0.40) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 2.511 4.601 -0.220) 5.247 1.615 ( -2.456 4.121 0.426) 4.816 1.837 ( 2.749 -4.051 2.542) 5.516 1.882 ( -1.542 -5.023 -0.005) 5.254 2.284 ( 12.078 11.677 5.066) 17.547 2.431 ( 9.414 -0.787 0.714) 9.474 2.510 ( -7.656 9.966 3.750) 13.115 2.612 ( -8.042 -8.965 3.873) 12.651 2.837 ( 10.069 6.768 -6.922) 13.968 3.015 ( -5.550 8.540 2.291) 10.440 3.178 ( 2.495 -0.336 -3.865) 4.612 3.281 ( -4.336 0.315 -5.020) 6.641 3.692 ( 5.935 -4.941 -3.093) 8.319 3.772 ( 1.143 -2.055 -0.064) 2.352 3.958 ( -0.249 5.143 -2.196) 5.598 4.023 ( -4.503 4.268 0.890) 6.267 4.800 ( 15.742 -1.554 0.929) 15.846 5.084 ( -9.738 0.659 -0.913) 9.803 5.255 ( -0.071 -17.769 6.242) 18.833 5.369 ( -11.351 -19.935 1.929) 23.021 6.002 ( 4.289 -3.657 -6.490) 8.596 6.129 ( -8.212 4.508 -4.638) 10.453 6.598 ( 10.445 -7.423 -3.364) 13.248 6.892 ( -16.309 -17.700 -4.957) 24.574 7.437 ( 9.782 6.027 4.810) 12.456 7.678 ( -13.225 -2.711 3.687) 13.994 8.036 ( 5.999 -2.480 -5.731) 8.659 8.125 ( -3.729 -4.281 -5.045) 7.595 8.566 ( 7.503 -16.313 2.865) 18.183 8.725 ( -5.375 -7.731 -1.808) 9.588 8.878 ( 8.667 13.800 7.871) 18.097 9.017 ( -4.948 11.302 4.750) 13.220 9.436 ( 3.678 14.659 -3.491) 15.511 9.549 ( -6.254 13.247 -1.137) 14.693 11.107 ( 21.263 1.544 -6.179) 22.196 11.531 ( -18.768 -2.116 -4.705) 19.464 12.402 ( 9.768 2.770 -5.046) 11.338 12.595 ( -8.500 1.418 -3.440) 9.279 13.891 ( 3.401 -4.980 1.733) 6.275 13.966 ( -3.009 -3.011 1.503) 4.514 14.087 ( 1.336 -4.266 2.147) 4.959 14.133 ( -2.511 -6.654 0.742) 7.150 14.617 ( 4.033 7.068 -1.917) 8.361 14.700 ( -3.891 5.344 -1.450) 6.767 15.551 ( 10.322 -0.082 3.508) 10.902 15.772 ( -10.290 -1.775 3.021) 10.870 24.714 ( 5.296 0.799 -0.582) 5.387 24.830 ( -5.574 -0.203 -0.193) 5.581 25.796 ( 0.618 -13.946 0.025) 13.960 25.834 ( -2.852 -13.028 -0.035) 13.337 26.483 ( 3.762 16.477 -0.923) 16.926 26.546 ( -2.140 20.051 -1.185) 20.200 27.686 ( 23.554 -4.534 1.643) 24.042 28.184 ( -23.657 -7.053 1.581) 24.736 ======================= Grid point 212 (48/60) ======================= q-point: ( 0.29 0.29 0.40) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 2.842 2.842 0.205) 4.024 1.700 ( 0.264 0.264 2.554) 2.581 1.775 ( 2.220 2.220 -0.161) 3.144 1.830 ( -2.689 -2.689 0.628) 3.855 2.232 ( 8.895 8.895 -0.706) 12.600 2.332 ( 7.221 7.221 6.387) 12.046 2.567 ( -8.006 -8.006 3.400) 11.822 2.675 ( 8.424 8.424 -10.866) 16.124 2.967 ( 0.384 0.384 -0.273) 0.608 3.013 ( 6.542 6.542 -6.840) 11.506 3.266 ( 2.423 2.423 8.879) 9.517 3.367 ( 3.773 3.773 -0.078) 5.337 3.491 ( -5.463 -5.463 -3.042) 8.303 3.729 ( 2.807 2.807 0.243) 3.978 4.064 ( 0.325 0.325 -3.271) 3.304 4.131 ( 0.469 0.469 1.712) 1.836 4.530 ( 7.530 7.530 5.531) 11.999 5.045 ( -9.980 -9.980 3.986) 14.666 5.180 ( -4.402 -4.402 5.730) 8.461 5.462 ( -13.665 -13.665 -12.468) 22.998 5.611 ( -8.019 -8.019 -14.573) 18.466 6.266 ( -11.490 -11.490 -13.043) 20.836 6.571 ( 3.571 3.571 4.341) 6.659 6.850 ( -13.154 -13.154 1.838) 18.693 7.391 ( -3.398 -3.398 2.030) 5.216 7.759 ( -20.203 -20.203 -1.815) 28.628 7.908 ( 13.104 13.104 5.244) 19.260 8.125 ( 3.979 3.979 4.197) 7.020 8.250 ( -10.133 -10.133 0.848) 14.355 8.801 ( 1.005 1.005 -5.269) 5.457 8.937 ( 14.118 14.118 10.410) 22.517 9.207 ( 3.165 3.165 3.286) 5.552 9.568 ( 6.144 6.144 -5.048) 10.049 9.773 ( 2.757 2.757 -1.842) 4.312 10.864 ( 12.778 12.778 -8.605) 20.015 11.717 ( -9.899 -9.899 -5.050) 14.883 12.321 ( 7.187 7.187 -5.881) 11.743 12.722 ( -2.956 -2.956 -2.844) 5.056 13.758 ( -2.385 -2.385 1.135) 3.559 13.970 ( -0.117 -0.117 4.257) 4.261 14.019 ( -7.474 -7.474 0.863) 10.604 14.086 ( -2.133 -2.133 1.298) 3.284 14.661 ( 5.692 5.692 -2.182) 8.340 14.815 ( 1.417 1.417 -1.691) 2.622 15.424 ( 4.578 4.578 3.758) 7.486 15.868 ( -6.140 -6.140 2.740) 9.105 24.664 ( 3.039 3.039 -0.748) 4.363 24.895 ( -2.856 -2.856 0.076) 4.040 25.624 ( -5.958 -5.958 0.329) 8.432 25.725 ( -7.453 -7.453 0.146) 10.541 26.623 ( 10.317 10.317 -1.013) 14.625 26.960 ( 11.806 11.806 -4.126) 17.199 27.210 ( 5.955 5.955 3.931) 9.295 28.368 ( -16.828 -16.828 1.293) 23.834 ======================= Grid point 213 (49/60) ======================= q-point: ( 0.43 0.29 0.40) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 2.060 2.189 -0.458) 3.041 1.686 ( -1.720 1.619 -1.872) 3.014 1.801 ( 0.694 0.270 1.915) 2.055 1.812 ( -0.005 -0.274 -0.331) 0.430 2.298 ( 1.384 -8.506 -1.028) 8.679 2.385 ( -7.136 -11.679 0.762) 13.708 2.563 ( 12.111 12.793 7.890) 19.302 2.772 ( -5.614 11.645 4.169) 13.583 2.978 ( 8.675 5.514 -8.711) 13.474 3.166 ( 0.965 4.492 -5.446) 7.125 3.237 ( -3.747 5.011 2.930) 6.909 3.303 ( -3.828 1.589 2.536) 4.859 3.594 ( 10.225 -2.436 -1.791) 10.663 3.748 ( -2.940 -0.144 -0.287) 2.957 4.073 ( 1.906 5.496 -3.504) 6.791 4.126 ( -1.764 5.143 -0.479) 5.458 4.731 ( 10.852 -5.760 0.448) 12.294 4.988 ( 4.488 -3.798 -0.650) 5.915 5.009 ( -14.008 -13.502 -8.742) 21.330 5.140 ( -9.876 3.841 0.108) 10.597 5.684 ( 9.789 -20.247 -15.684) 27.418 5.956 ( -15.419 -18.105 -16.276) 28.817 6.598 ( 1.169 2.259 4.932) 5.549 6.670 ( -5.582 -4.564 4.205) 8.347 7.316 ( -1.748 -13.657 -0.727) 13.787 7.404 ( -11.189 -18.955 -2.226) 22.124 8.030 ( 1.931 -0.425 8.013) 8.253 8.083 ( -3.755 -3.255 5.405) 7.342 8.413 ( 16.135 5.330 2.362) 17.156 8.700 ( -10.162 2.624 0.701) 10.519 9.186 ( 8.044 13.697 8.311) 17.927 9.257 ( 0.641 10.460 4.242) 11.305 9.675 ( 4.668 8.071 -4.835) 10.503 9.765 ( -3.147 6.673 -3.279) 8.073 11.166 ( 15.185 4.092 -8.154) 17.715 11.471 ( -13.457 -3.496 -6.767) 15.463 12.479 ( 7.551 4.254 -5.045) 10.028 12.625 ( -6.108 1.096 -3.925) 7.343 13.762 ( 2.767 -6.122 1.224) 6.829 13.862 ( -6.438 -7.017 1.135) 9.590 13.991 ( 1.478 -3.040 3.795) 5.082 14.034 ( -2.500 -3.405 2.909) 5.129 14.765 ( 3.988 6.575 -2.761) 8.170 14.820 ( -1.185 5.420 -2.712) 6.176 15.551 ( 7.327 0.157 3.676) 8.199 15.716 ( -7.990 -3.510 3.343) 9.345 24.738 ( 3.937 1.483 -0.565) 4.245 24.822 ( -3.908 -0.546 -0.244) 3.953 25.561 ( -0.278 -8.271 0.159) 8.277 25.603 ( -4.063 -8.804 0.111) 9.697 26.817 ( 8.179 15.107 -1.232) 17.223 26.962 ( -5.403 19.296 -1.694) 20.110 27.552 ( 20.477 -7.952 1.225) 22.000 27.979 ( -19.819 -12.086 1.077) 23.238 ======================= Grid point 220 (50/60) ======================= q-point: ( 0.43 0.43 0.40) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 1.087 1.087 -1.912) 2.454 1.688 ( -0.579 -0.579 -4.059) 4.141 1.824 ( 1.360 1.360 1.218) 2.276 1.835 ( 0.541 0.541 0.493) 0.910 2.140 ( -4.340 -4.340 -2.420) 6.597 2.171 ( -7.088 -7.088 -2.342) 10.294 2.809 ( 9.739 9.739 7.443) 15.655 2.917 ( 0.828 0.828 4.526) 4.675 3.077 ( 4.793 4.793 -8.046) 10.521 3.195 ( -5.561 -5.561 -6.877) 10.447 3.265 ( 3.702 3.702 9.640) 10.970 3.326 ( -1.067 -1.067 10.064) 10.177 3.657 ( 6.241 6.241 -1.754) 8.998 3.745 ( -1.382 -1.382 -1.249) 2.319 4.175 ( 3.902 3.902 -4.240) 6.959 4.209 ( 1.531 1.531 -2.035) 2.971 4.650 ( 1.016 1.016 -13.739) 13.814 4.778 ( -9.168 -9.168 -18.471) 22.568 5.058 ( 8.097 8.097 -0.592) 11.467 5.247 ( -0.622 -0.622 4.112) 4.206 5.335 ( -4.615 -4.615 -17.469) 18.648 5.561 ( -16.814 -16.814 -13.988) 27.587 6.616 ( -0.268 -0.268 4.328) 4.345 6.616 ( -0.773 -0.773 5.037) 5.154 7.041 ( -8.843 -8.843 -3.175) 12.903 7.059 ( -10.647 -10.647 -4.010) 15.581 8.026 ( 0.109 0.109 9.573) 9.574 8.034 ( -0.845 -0.845 8.433) 8.517 8.598 ( 8.564 8.564 5.306) 13.222 8.716 ( -2.283 -2.283 5.110) 6.045 9.405 ( 6.215 6.215 8.544) 12.258 9.422 ( 4.381 4.381 6.304) 8.839 9.788 ( 3.332 3.332 -6.065) 7.681 9.828 ( -0.127 -0.127 -5.085) 5.088 11.271 ( 5.588 5.588 -9.473) 12.336 11.384 ( -4.873 -4.873 -8.859) 11.224 12.568 ( 3.847 3.847 -4.884) 7.311 12.625 ( -1.382 -1.382 -4.499) 4.905 13.678 ( -1.118 -1.118 1.527) 2.198 13.723 ( -5.101 -5.101 1.423) 7.352 13.961 ( -0.195 -0.195 3.949) 3.958 13.979 ( -1.842 -1.842 3.680) 4.509 14.876 ( 3.602 3.602 -3.214) 6.023 14.899 ( 1.542 1.542 -3.274) 3.934 15.570 ( 1.949 1.949 3.823) 4.713 15.634 ( -3.925 -3.925 3.669) 6.654 24.773 ( 1.701 1.701 -0.466) 2.450 24.804 ( -1.210 -1.210 -0.331) 1.743 25.452 ( -2.112 -2.112 0.055) 2.988 25.470 ( -3.726 -3.726 0.049) 5.270 27.110 ( 12.735 12.735 -1.220) 18.051 27.322 ( 4.693 4.693 -5.082) 8.358 27.384 ( 2.170 2.170 4.159) 5.169 27.692 ( -15.031 -15.031 0.448) 21.261 ======================= Grid point 245 (51/60) ======================= q-point: ( 0.00 0.00 -0.50) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 -0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.519 ( 0.000 0.000 0.000) 0.000 3.724 ( -0.000 0.000 0.000) 0.000 4.145 ( -0.000 -0.000 0.000) 0.000 4.145 ( 0.000 0.000 0.000) 0.000 4.473 ( 0.000 0.000 0.000) 0.000 5.578 ( -0.000 -0.000 0.000) 0.000 5.804 ( 0.000 -0.000 0.000) 0.000 5.804 ( 0.000 0.000 0.000) 0.000 6.466 ( 0.000 0.000 0.000) 0.000 6.466 ( -0.000 -0.000 0.000) 0.000 6.897 ( 0.000 0.000 -0.000) 0.000 7.114 ( 0.000 0.000 0.000) 0.000 7.114 ( 0.000 0.000 0.000) 0.000 7.472 ( 0.000 0.000 0.000) 0.000 8.046 ( 0.000 0.000 0.000) 0.000 8.046 ( 0.000 0.000 0.000) 0.000 8.273 ( 0.000 0.000 0.000) 0.000 9.014 ( -0.000 0.000 0.000) 0.000 9.014 ( 0.000 0.000 0.000) 0.000 9.178 ( 0.000 0.000 0.000) 0.000 9.178 ( -0.000 0.000 0.000) 0.000 9.797 ( 0.000 0.000 0.000) 0.000 9.798 ( -0.000 0.000 0.000) 0.000 11.765 ( -0.000 0.000 0.000) 0.000 12.283 ( 0.000 0.000 0.000) 0.000 12.925 ( -0.000 0.000 0.000) 0.000 13.899 ( 0.000 0.000 0.000) 0.000 13.899 ( -0.000 0.000 0.000) 0.000 14.040 ( 0.000 0.000 0.000) 0.000 14.372 ( -0.000 0.000 0.000) 0.000 14.372 ( 0.000 0.000 0.000) 0.000 14.961 ( 0.000 0.000 0.000) 0.000 15.179 ( -0.000 -0.000 0.000) 0.000 16.172 ( 0.000 0.000 0.000) 0.000 24.492 ( 0.000 0.000 0.000) 0.000 25.090 ( 0.000 0.000 0.000) 0.000 26.141 ( 0.000 0.000 0.000) 0.000 26.141 ( 0.000 0.000 0.000) 0.000 26.164 ( -0.000 -0.000 0.000) 0.000 26.164 ( 0.000 0.000 0.000) 0.000 26.720 ( 0.000 0.000 0.000) 0.000 29.307 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 247 (52/60) ======================= q-point: ( 0.14 0.00 -0.50) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 1.020 0.000 0.000) 1.020 1.573 ( 17.222 0.000 0.000) 17.222 1.617 ( 1.568 0.000 0.000) 1.568 1.741 ( 10.415 0.000 0.000) 10.415 1.836 ( 2.559 0.000 -0.000) 2.559 1.910 ( 10.293 0.000 0.000) 10.293 2.170 ( -7.349 0.000 -0.000) 7.349 2.568 ( -0.191 0.000 0.000) 0.191 2.766 ( 13.251 0.000 -0.000) 13.251 3.111 ( -3.407 0.000 0.000) 3.407 3.154 ( 0.481 0.000 0.000) 0.481 3.466 ( -4.830 0.000 0.000) 4.830 3.545 ( 5.028 0.000 0.000) 5.028 3.689 ( -2.778 0.000 0.000) 2.778 4.102 ( -3.981 0.000 0.000) 3.981 4.231 ( 8.429 0.000 0.000) 8.429 4.373 ( -8.731 0.000 -0.000) 8.731 5.444 ( -9.026 0.000 0.000) 9.026 5.903 ( 7.843 0.000 0.000) 7.843 5.910 ( 5.742 0.000 0.000) 5.742 6.327 ( -11.459 0.000 0.000) 11.459 6.364 ( -9.540 0.000 0.000) 9.540 6.383 ( -23.999 0.000 0.000) 23.999 7.017 ( -4.144 0.000 0.000) 4.144 7.667 ( 13.513 0.000 0.000) 13.513 7.688 ( 31.178 0.000 0.000) 31.178 7.886 ( -13.878 0.000 -0.000) 13.878 8.006 ( -3.488 0.000 -0.000) 3.488 8.325 ( 1.977 0.000 0.000) 1.977 8.935 ( -5.515 0.000 0.000) 5.515 8.950 ( -4.076 0.000 0.000) 4.076 9.119 ( -5.161 0.000 0.000) 5.161 9.159 ( -1.752 0.000 0.000) 1.752 9.752 ( -4.531 0.000 0.000) 4.531 10.039 ( 19.843 0.000 0.000) 19.843 11.859 ( 8.307 0.000 0.000) 8.307 12.183 ( -9.325 0.000 0.000) 9.325 12.874 ( -4.730 0.000 0.000) 4.730 13.910 ( 1.052 0.000 0.000) 1.052 13.937 ( 3.399 0.000 0.000) 3.399 14.038 ( -0.207 0.000 0.000) 0.207 14.356 ( -1.536 0.000 0.000) 1.536 14.383 ( 1.105 0.000 0.000) 1.105 14.908 ( -4.785 0.000 0.000) 4.785 15.229 ( 4.774 0.000 0.000) 4.774 16.133 ( -3.767 0.000 0.000) 3.767 24.517 ( 2.357 0.000 0.000) 2.357 25.053 ( -3.395 0.000 0.000) 3.395 26.138 ( -0.277 0.000 0.000) 0.277 26.140 ( -1.726 0.000 0.000) 1.726 26.143 ( 0.249 0.000 0.000) 0.249 26.165 ( 0.028 0.000 0.000) 0.028 26.880 ( 14.188 0.000 0.000) 14.188 29.160 ( -13.482 0.000 -0.000) 13.482 ======================= Grid point 249 (53/60) ======================= q-point: ( 0.29 0.00 -0.50) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 2.034 0.000 0.000) 2.034 1.621 ( -1.404 0.000 0.000) 1.404 1.887 ( 4.068 0.000 0.000) 4.068 1.950 ( 8.180 0.000 0.000) 8.180 2.006 ( 21.995 0.000 0.000) 21.995 2.049 ( -4.181 0.000 0.000) 4.181 2.267 ( 20.963 0.000 0.000) 20.963 2.534 ( -3.664 0.000 0.000) 3.664 2.995 ( 6.774 0.000 -0.000) 6.774 3.000 ( -7.326 0.000 0.000) 7.326 3.153 ( -0.900 0.000 0.000) 0.900 3.332 ( -7.725 0.000 0.000) 7.725 3.649 ( -0.078 0.000 0.000) 0.078 3.671 ( 6.870 0.000 0.000) 6.870 3.988 ( -6.595 0.000 0.000) 6.595 4.163 ( -9.839 0.000 -0.000) 9.839 4.492 ( 15.496 0.000 0.000) 15.496 5.253 ( -8.998 0.000 0.000) 8.998 5.831 ( -13.483 0.000 0.000) 13.483 5.965 ( -0.580 0.000 0.000) 0.580 6.080 ( -10.275 0.000 0.000) 10.275 6.092 ( -15.273 0.000 0.000) 15.273 6.295 ( 14.766 0.000 0.000) 14.766 7.041 ( 6.768 0.000 0.000) 6.768 7.530 ( -18.997 0.000 0.000) 18.997 7.886 ( -8.934 0.000 -0.000) 8.934 7.922 ( 9.414 0.000 0.000) 9.414 8.249 ( -8.246 0.000 0.000) 8.246 8.304 ( 26.781 0.000 0.000) 26.781 8.887 ( 1.276 0.000 0.000) 1.276 8.888 ( -1.705 0.000 0.000) 1.705 9.000 ( -5.061 0.000 0.000) 5.061 9.114 ( -2.081 0.000 0.000) 2.081 9.605 ( -9.544 0.000 0.000) 9.544 10.520 ( 24.632 0.000 0.000) 24.632 11.909 ( -16.370 0.000 0.000) 16.370 12.077 ( 11.664 0.000 0.000) 11.664 12.737 ( -8.011 0.000 0.000) 8.011 13.940 ( 1.641 0.000 0.000) 1.641 14.028 ( 4.967 0.000 0.000) 4.967 14.029 ( -0.714 0.000 0.000) 0.714 14.308 ( -2.994 0.000 0.000) 2.994 14.423 ( 2.890 0.000 0.000) 2.890 14.779 ( -7.008 0.000 0.000) 7.008 15.374 ( 8.835 0.000 0.000) 8.835 16.013 ( -7.682 0.000 0.000) 7.682 24.589 ( 4.458 0.000 0.000) 4.458 24.957 ( -5.564 0.000 0.000) 5.564 26.111 ( -0.900 0.000 0.000) 0.900 26.129 ( -0.618 0.000 0.000) 0.618 26.150 ( 0.371 0.000 0.000) 0.371 26.165 ( -0.025 0.000 0.000) 0.025 27.265 ( 21.574 0.000 0.000) 21.574 28.778 ( -22.008 0.000 0.000) 22.008 ======================= Grid point 251 (54/60) ======================= q-point: ( 0.43 0.00 -0.50) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 3.075 0.000 0.000) 3.075 1.570 ( -3.145 0.000 0.000) 3.145 1.943 ( 1.859 0.000 0.000) 1.859 1.984 ( -2.296 0.000 0.000) 2.296 2.154 ( 10.586 0.000 0.000) 10.586 2.340 ( -2.127 0.000 0.000) 2.127 2.498 ( 11.687 0.000 0.000) 11.687 2.707 ( 19.924 0.000 0.000) 19.924 2.796 ( -12.347 0.000 0.000) 12.347 3.022 ( -5.786 0.000 -0.000) 5.786 3.119 ( -1.723 0.000 0.000) 1.723 3.145 ( -7.609 0.000 0.000) 7.609 3.704 ( 5.130 0.000 0.000) 5.130 3.832 ( 8.121 0.000 0.000) 8.121 3.840 ( -7.232 0.000 0.000) 7.232 3.991 ( -7.091 0.000 -0.000) 7.091 4.816 ( 14.082 0.000 0.000) 14.082 5.062 ( -9.744 0.000 0.000) 9.744 5.664 ( -0.934 0.000 0.000) 0.934 5.789 ( -11.807 0.000 0.000) 11.807 5.927 ( -1.763 0.000 0.000) 1.763 5.935 ( -3.330 0.000 0.000) 3.330 6.681 ( 20.264 0.000 0.000) 20.264 7.113 ( -20.555 0.000 0.000) 20.555 7.273 ( 14.458 0.000 0.000) 14.458 7.609 ( -16.357 0.000 -0.000) 16.357 8.044 ( 3.002 0.000 0.000) 3.002 8.106 ( -4.236 0.000 0.000) 4.236 8.757 ( 13.971 0.000 0.000) 13.971 8.870 ( -0.749 0.000 0.000) 0.749 8.924 ( 1.179 0.000 0.000) 1.179 8.938 ( -0.966 0.000 0.000) 0.966 9.119 ( 5.140 0.000 0.000) 5.140 9.356 ( -13.698 0.000 0.000) 13.698 11.036 ( 24.053 0.000 0.000) 24.053 11.512 ( -21.139 0.000 0.000) 21.139 12.322 ( 11.398 0.000 0.000) 11.398 12.547 ( -9.988 0.000 0.000) 9.988 13.975 ( 1.682 0.000 0.000) 1.682 14.008 ( -1.340 0.000 0.000) 1.340 14.134 ( 5.006 0.000 0.000) 5.006 14.232 ( -4.223 0.000 0.000) 4.223 14.507 ( 5.083 0.000 0.000) 5.083 14.632 ( -6.703 0.000 0.000) 6.703 15.586 ( 11.056 0.000 0.000) 11.056 15.818 ( -10.607 0.000 0.000) 10.607 24.699 ( 5.909 0.000 0.000) 5.909 24.830 ( -6.350 0.000 0.000) 6.350 26.103 ( 0.165 0.000 0.000) 0.165 26.114 ( -0.707 0.000 0.000) 0.707 26.158 ( 0.324 0.000 0.000) 0.324 26.163 ( -0.169 0.000 0.000) 0.169 27.754 ( 24.567 0.000 0.000) 24.567 28.277 ( -24.986 0.000 0.000) 24.986 ======================= Grid point 261 (55/60) ======================= q-point: ( 0.14 0.14 -0.50) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 2.536 2.536 0.000) 3.587 1.662 ( 2.644 2.644 0.000) 3.739 1.702 ( 13.593 13.593 0.000) 19.223 1.749 ( 0.712 0.712 0.000) 1.007 1.976 ( 11.577 11.577 0.000) 16.373 1.977 ( 7.773 7.773 0.000) 10.993 2.078 ( -6.082 -6.082 -0.000) 8.602 2.681 ( 5.020 5.020 0.000) 7.100 2.814 ( 6.417 6.417 0.000) 9.074 3.008 ( -6.115 -6.115 -0.000) 8.648 3.241 ( 3.736 3.736 0.000) 5.283 3.418 ( -4.206 -4.206 0.000) 5.948 3.581 ( 3.576 3.576 0.000) 5.057 3.658 ( -2.702 -2.702 0.000) 3.821 4.101 ( -1.863 -1.863 0.000) 2.635 4.272 ( 6.095 6.095 0.000) 8.620 4.299 ( -6.349 -6.349 -0.000) 8.979 5.429 ( -3.601 -3.601 0.000) 5.093 5.628 ( -8.542 -8.542 0.000) 12.080 6.049 ( -17.076 -17.076 0.000) 24.149 6.054 ( -20.242 -20.242 0.000) 28.627 6.234 ( 13.567 13.567 -0.000) 19.187 6.419 ( -2.755 -2.755 0.000) 3.896 7.328 ( 10.478 10.478 0.000) 14.818 7.413 ( 2.655 2.655 -0.000) 3.755 7.586 ( -18.336 -18.336 0.000) 25.932 8.080 ( 19.550 19.550 0.000) 27.648 8.121 ( 2.224 2.224 -0.000) 3.145 8.430 ( 6.826 6.826 0.000) 9.654 8.584 ( -17.209 -17.209 0.000) 24.337 8.942 ( -9.336 -9.336 0.000) 13.203 9.140 ( 4.096 4.096 0.000) 5.792 9.274 ( 4.367 4.367 0.000) 6.175 9.739 ( -1.614 -1.614 0.000) 2.282 10.188 ( 14.003 14.003 0.000) 19.803 11.938 ( 7.112 7.112 0.000) 10.058 12.091 ( -8.448 -8.448 0.000) 11.947 12.841 ( -3.269 -3.269 0.000) 4.623 13.859 ( -1.761 -1.761 0.000) 2.490 14.009 ( 3.825 3.825 0.000) 5.409 14.037 ( -0.201 -0.201 -0.000) 0.284 14.281 ( -4.293 -4.293 0.000) 6.071 14.448 ( 3.453 3.453 0.000) 4.884 14.872 ( -3.282 -3.282 0.000) 4.641 15.269 ( 3.947 3.947 0.000) 5.582 16.097 ( -3.528 -3.528 0.000) 4.990 24.540 ( 2.162 2.162 0.000) 3.058 25.024 ( -2.765 -2.765 0.000) 3.910 25.933 ( -7.936 -7.936 0.000) 11.223 26.017 ( -5.560 -5.560 0.000) 7.864 26.268 ( 5.912 5.912 0.000) 8.361 26.419 ( 10.776 10.776 0.000) 15.240 26.948 ( 7.813 7.813 0.000) 11.049 29.025 ( -12.486 -12.486 -0.000) 17.658 ======================= Grid point 263 (56/60) ======================= q-point: ( 0.29 0.14 -0.50) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 1.847 4.809 0.000) 5.152 1.669 ( -1.775 3.727 0.000) 4.128 1.792 ( 2.907 -3.942 0.000) 4.898 1.969 ( -4.137 -5.382 0.000) 6.788 2.071 ( 19.024 6.012 0.000) 19.952 2.147 ( 9.422 12.921 0.000) 15.991 2.333 ( 19.319 6.364 0.000) 20.341 2.689 ( -2.960 11.817 0.000) 12.182 2.862 ( -7.938 -9.832 0.000) 12.636 2.983 ( 6.034 -1.062 -0.000) 6.127 3.272 ( -0.964 7.358 -0.000) 7.421 3.313 ( -5.642 -0.945 0.000) 5.721 3.600 ( -1.511 -4.894 0.000) 5.122 3.684 ( 5.756 1.472 0.000) 5.941 4.014 ( -5.520 1.832 0.000) 5.816 4.154 ( -6.464 -0.540 0.000) 6.486 4.505 ( 14.751 2.036 0.000) 14.891 5.262 ( -9.655 0.682 0.000) 9.679 5.483 ( -9.775 -19.649 0.000) 21.946 5.688 ( -16.171 -21.235 0.000) 26.691 5.809 ( -0.118 -19.122 0.000) 19.122 6.266 ( -10.348 0.606 0.000) 10.366 6.438 ( 6.309 12.346 0.000) 13.865 7.202 ( -17.671 -19.393 -0.000) 26.237 7.333 ( 4.539 17.237 0.000) 17.825 7.766 ( 14.399 -5.388 0.000) 15.374 8.050 ( -12.389 0.984 0.000) 12.428 8.201 ( -10.051 -5.695 0.000) 11.552 8.430 ( 11.805 0.078 0.000) 11.805 8.633 ( 6.845 -2.487 0.000) 7.283 8.827 ( 1.257 0.232 0.000) 1.278 9.140 ( -2.948 8.193 0.000) 8.707 9.336 ( 2.072 10.564 0.000) 10.765 9.675 ( -4.705 5.244 0.000) 7.046 10.576 ( 21.487 5.711 0.000) 22.233 11.844 ( -14.852 -6.046 0.000) 16.035 12.129 ( 10.414 4.750 0.000) 11.446 12.733 ( -6.881 -0.638 0.000) 6.910 13.855 ( 1.302 -5.255 0.000) 5.414 14.026 ( -1.088 -0.292 0.000) 1.127 14.077 ( 2.456 2.074 0.000) 3.215 14.194 ( -3.736 -7.601 0.000) 8.469 14.520 ( 3.459 5.917 0.000) 6.854 14.784 ( -4.745 0.525 0.000) 4.774 15.394 ( 7.812 1.986 0.000) 8.060 15.984 ( -7.207 -2.813 0.000) 7.736 24.606 ( 4.104 1.613 0.000) 4.410 24.942 ( -4.892 -1.453 0.000) 5.103 25.820 ( -3.021 -12.253 0.000) 12.620 25.911 ( -4.462 -10.013 0.000) 10.963 26.383 ( 4.970 11.492 0.000) 12.521 26.544 ( 1.670 20.216 0.000) 20.285 27.244 ( 19.462 -1.652 0.000) 19.532 28.669 ( -20.530 -10.034 0.000) 22.851 ======================= Grid point 265 (57/60) ======================= q-point: ( 0.43 0.14 -0.50) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 2.592 4.450 0.000) 5.150 1.617 ( -2.856 3.604 0.000) 4.598 1.846 ( 2.314 -4.870 0.000) 5.392 1.898 ( -2.814 -5.243 0.000) 5.951 2.356 ( 10.042 14.396 0.000) 17.552 2.418 ( 12.307 -0.576 0.000) 12.320 2.577 ( -6.581 11.264 0.000) 13.046 2.675 ( -8.125 -9.481 0.000) 12.486 2.741 ( 17.056 2.265 0.000) 17.205 3.023 ( -4.185 0.416 0.000) 4.205 3.165 ( -5.380 2.474 0.000) 5.921 3.206 ( -4.664 7.126 0.000) 8.517 3.652 ( 5.973 -4.302 0.000) 7.361 3.766 ( -1.494 -2.328 0.000) 2.766 3.936 ( 1.416 5.094 0.000) 5.287 4.036 ( -5.390 3.753 0.000) 6.568 4.820 ( 13.902 0.699 0.000) 13.920 5.064 ( -9.751 0.110 0.000) 9.752 5.329 ( -2.293 -21.568 0.000) 21.689 5.411 ( -9.434 -22.947 0.000) 24.810 5.900 ( 6.139 -13.069 0.000) 14.439 6.052 ( -8.916 -3.215 0.000) 9.478 6.583 ( 9.502 0.974 0.000) 9.552 6.852 ( -15.476 -12.494 -0.000) 19.890 7.497 ( 9.610 5.431 0.000) 11.038 7.732 ( -13.672 -6.297 -0.000) 15.052 7.957 ( 5.477 1.077 0.000) 5.582 8.069 ( -5.554 4.743 0.000) 7.303 8.600 ( 6.793 -16.456 0.000) 17.803 8.699 ( -1.234 -8.018 0.000) 8.112 8.964 ( 7.244 14.096 0.000) 15.849 9.065 ( -3.564 10.725 0.000) 11.301 9.399 ( 4.985 13.933 0.000) 14.798 9.542 ( -7.527 11.788 0.000) 13.986 11.041 ( 22.144 0.748 0.000) 22.156 11.481 ( -19.457 -2.841 0.000) 19.663 12.352 ( 10.541 2.731 0.000) 10.889 12.561 ( -9.290 1.212 0.000) 9.369 13.907 ( 3.367 -5.772 0.000) 6.682 13.980 ( -3.207 -2.828 0.000) 4.276 14.113 ( 1.155 -1.988 0.000) 2.299 14.137 ( -1.597 -6.590 0.000) 6.781 14.597 ( 3.926 6.534 0.000) 7.623 14.685 ( -4.530 4.516 0.000) 6.396 15.586 ( 10.166 -0.021 0.000) 10.166 15.801 ( -9.915 -1.637 0.000) 10.049 24.708 ( 5.446 0.795 0.000) 5.503 24.828 ( -5.798 -0.222 0.000) 5.802 25.796 ( 0.535 -13.767 0.000) 13.778 25.833 ( -2.876 -12.870 0.000) 13.187 26.474 ( 3.631 16.212 0.000) 16.614 26.534 ( -1.979 19.675 0.000) 19.774 27.703 ( 23.374 -4.675 0.000) 23.837 28.200 ( -23.563 -7.188 0.000) 24.635 ======================= Grid point 277 (58/60) ======================= q-point: ( 0.29 0.29 -0.50) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 2.837 2.837 0.000) 4.012 1.699 ( -1.927 -1.927 0.000) 2.725 1.772 ( 2.321 2.321 0.000) 3.282 1.877 ( -3.122 -3.122 0.000) 4.415 2.215 ( 5.833 5.833 0.000) 8.250 2.426 ( 12.651 12.651 0.000) 17.891 2.537 ( 12.914 12.914 0.000) 18.264 2.629 ( -11.621 -11.621 0.000) 16.435 2.911 ( 6.473 6.473 0.000) 9.154 2.966 ( 1.111 1.111 -0.000) 1.571 3.349 ( 4.143 4.143 0.000) 5.859 3.388 ( 2.776 2.776 0.000) 3.926 3.445 ( -7.820 -7.820 0.000) 11.060 3.735 ( 2.826 2.826 0.000) 3.996 4.028 ( -0.736 -0.736 0.000) 1.041 4.151 ( 0.028 0.028 0.000) 0.040 4.625 ( 9.829 9.829 0.000) 13.900 5.076 ( -15.298 -15.298 0.000) 21.635 5.253 ( -19.071 -19.071 0.000) 26.971 5.317 ( -1.533 -1.533 0.000) 2.168 5.444 ( -10.019 -10.019 0.000) 14.169 6.103 ( -14.358 -14.358 0.000) 20.305 6.616 ( 3.866 3.866 0.000) 5.468 6.882 ( -10.766 -10.766 -0.000) 15.226 7.400 ( -5.490 -5.490 0.000) 7.765 7.748 ( -20.809 -20.809 0.000) 29.428 7.989 ( 19.038 19.038 0.000) 26.924 8.157 ( -0.382 -0.382 -0.000) 0.541 8.266 ( -7.558 -7.558 0.000) 10.689 8.736 ( 5.015 5.015 0.000) 7.092 9.048 ( 13.883 13.883 0.000) 19.634 9.244 ( 2.828 2.828 0.000) 4.000 9.508 ( 6.120 6.120 0.000) 8.654 9.760 ( 1.825 1.825 0.000) 2.580 10.771 ( 12.705 12.705 0.000) 17.968 11.666 ( -10.722 -10.722 0.000) 15.163 12.261 ( 7.508 7.508 0.000) 10.618 12.694 ( -3.444 -3.444 0.000) 4.871 13.769 ( -2.274 -2.274 0.000) 3.216 14.021 ( -0.501 -0.501 0.000) 0.709 14.028 ( -7.363 -7.363 0.000) 10.412 14.089 ( -0.713 -0.713 0.000) 1.008 14.639 ( 5.268 5.268 -0.000) 7.451 14.798 ( 0.558 0.558 0.000) 0.790 15.462 ( 4.591 4.591 0.000) 6.493 15.894 ( -5.774 -5.774 0.000) 8.165 24.656 ( 3.088 3.088 0.000) 4.368 24.895 ( -2.988 -2.988 0.000) 4.225 25.628 ( -6.030 -6.030 0.000) 8.528 25.727 ( -7.460 -7.460 0.000) 10.550 26.612 ( 10.152 10.152 0.000) 14.357 26.919 ( 11.401 11.401 0.000) 16.123 27.250 ( 6.017 6.017 0.000) 8.509 28.381 ( -16.812 -16.812 0.000) 23.776 ======================= Grid point 279 (59/60) ======================= q-point: ( 0.43 0.29 -0.50) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 1.315 2.137 0.000) 2.510 1.661 ( -1.295 -0.196 0.000) 1.309 1.808 ( 0.934 1.343 0.000) 1.636 1.830 ( -1.563 -0.742 0.000) 1.730 2.291 ( 3.003 -9.647 0.000) 10.103 2.407 ( -8.468 -13.991 0.000) 16.354 2.675 ( 10.950 14.062 0.000) 17.823 2.832 ( 14.027 6.078 0.000) 15.287 2.865 ( -6.613 12.262 -0.000) 13.932 3.068 ( -2.823 5.100 0.000) 5.829 3.240 ( 0.008 2.821 0.000) 2.821 3.364 ( -5.118 6.871 0.000) 8.568 3.572 ( 10.504 -1.344 0.000) 10.589 3.741 ( -4.089 -0.231 0.000) 4.096 4.037 ( 3.213 4.319 0.000) 5.383 4.125 ( -3.213 4.230 0.000) 5.312 4.859 ( -4.061 -19.271 0.000) 19.694 4.863 ( 8.923 2.039 -0.000) 9.153 4.944 ( -6.937 -18.563 0.000) 19.817 5.115 ( -10.874 2.007 0.000) 11.057 5.522 ( 9.556 -17.870 0.000) 20.264 5.777 ( -14.695 -18.225 0.000) 23.412 6.651 ( 1.381 2.182 0.000) 2.582 6.719 ( -5.382 -2.863 -0.000) 6.096 7.297 ( -2.329 -16.527 0.000) 16.691 7.384 ( -11.619 -20.452 0.000) 23.522 8.129 ( -0.233 3.372 0.000) 3.380 8.143 ( -0.972 -0.343 0.000) 1.031 8.434 ( 16.394 5.715 0.000) 17.361 8.704 ( -8.186 5.861 0.000) 10.067 9.272 ( 5.926 13.874 0.000) 15.087 9.298 ( 2.029 10.643 0.000) 10.835 9.622 ( 5.606 7.224 0.000) 9.144 9.734 ( -4.043 5.728 0.000) 7.011 11.079 ( 15.814 3.121 0.000) 16.119 11.401 ( -14.334 -4.636 0.000) 15.065 12.428 ( 8.063 4.260 0.000) 9.119 12.586 ( -6.673 0.772 0.000) 6.717 13.774 ( 2.727 -5.947 0.000) 6.543 13.873 ( -6.422 -6.974 0.000) 9.481 14.033 ( 0.972 -2.880 0.000) 3.039 14.061 ( -1.613 -2.614 0.000) 3.072 14.736 ( 3.832 6.247 0.000) 7.328 14.792 ( -1.441 4.953 0.000) 5.158 15.587 ( 7.217 0.260 0.000) 7.221 15.749 ( -7.748 -3.330 0.000) 8.434 24.732 ( 4.068 1.511 0.000) 4.339 24.820 ( -4.081 -0.577 0.000) 4.122 25.563 ( -0.337 -8.300 0.000) 8.306 25.604 ( -4.077 -8.808 0.000) 9.706 26.804 ( 8.042 14.989 0.000) 17.010 26.943 ( -4.801 18.928 0.000) 19.528 27.567 ( 19.877 -7.955 0.000) 21.410 27.991 ( -19.870 -12.329 0.000) 23.385 ======================= Grid point 293 (60/60) ======================= q-point: ( 0.43 0.43 -0.50) 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 2.01e-04 2.01e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( -0.055 -0.055 0.000) 0.078 1.653 ( 0.025 0.025 0.000) 0.036 1.842 ( 0.739 0.739 0.000) 1.046 1.842 ( 0.912 0.912 0.000) 1.289 2.112 ( -4.853 -4.853 0.000) 6.862 2.151 ( -8.418 -8.418 0.000) 11.905 2.913 ( 8.314 8.314 0.000) 11.757 2.974 ( 6.657 6.657 0.000) 9.415 2.985 ( 0.772 0.772 0.000) 1.091 3.125 ( -5.836 -5.836 0.000) 8.254 3.336 ( 9.801 9.801 0.000) 13.861 3.452 ( 0.244 0.244 0.000) 0.345 3.639 ( 5.688 5.688 0.000) 8.044 3.727 ( -2.066 -2.066 0.000) 2.922 4.126 ( 4.653 4.653 0.000) 6.581 4.189 ( 0.764 0.764 0.000) 1.080 4.537 ( -8.940 -8.940 0.000) 12.642 4.579 ( -11.579 -11.579 0.000) 16.375 4.999 ( 6.776 6.776 0.000) 9.582 5.131 ( -4.311 -4.311 0.000) 6.096 5.295 ( 0.076 0.076 -0.000) 0.108 5.441 ( -12.121 -12.121 -0.000) 17.142 6.660 ( -0.269 -0.269 0.000) 0.380 6.672 ( -1.590 -1.590 -0.000) 2.249 7.002 ( -8.531 -8.531 0.000) 12.065 7.025 ( -10.940 -10.940 0.000) 15.471 8.121 ( -0.456 -0.456 0.000) 0.645 8.126 ( -0.656 -0.656 0.000) 0.927 8.657 ( 9.881 9.881 0.000) 13.973 8.775 ( -0.869 -0.869 0.000) 1.229 9.482 ( 6.005 6.005 0.000) 8.493 9.495 ( 5.848 5.848 0.000) 8.271 9.719 ( 3.113 3.113 0.000) 4.403 9.776 ( -1.348 -1.348 0.000) 1.906 11.172 ( 5.425 5.425 0.000) 7.673 11.292 ( -5.696 -5.696 0.000) 8.055 12.518 ( 3.965 3.965 0.000) 5.607 12.579 ( -1.642 -1.642 0.000) 2.322 13.694 ( -1.056 -1.056 0.000) 1.494 13.738 ( -4.960 -4.960 0.000) 7.015 14.002 ( -0.318 -0.318 -0.000) 0.450 14.015 ( -1.544 -1.544 0.000) 2.184 14.842 ( 3.459 3.459 0.000) 4.892 14.865 ( 1.421 1.421 0.000) 2.010 15.607 ( 1.958 1.958 0.000) 2.769 15.670 ( -3.779 -3.779 0.000) 5.345 24.768 ( 1.769 1.769 0.000) 2.501 24.801 ( -1.267 -1.267 0.000) 1.792 25.453 ( -2.155 -2.155 0.000) 3.048 25.471 ( -3.763 -3.763 0.000) 5.321 27.094 ( 12.552 12.552 0.000) 17.751 27.270 ( 4.578 4.578 0.000) 6.475 27.426 ( 2.199 2.199 0.000) 3.110 27.700 ( -15.042 -15.042 0.000) 21.272 =================== 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 3/26460 10.0 468.618 468.618 486.793 -0.000 -0.000 0.000 3/26460 20.0 72.843 72.843 79.534 -0.000 -0.000 0.000 3/26460 30.0 31.681 31.681 36.384 -0.000 -0.000 0.000 3/26460 40.0 19.365 19.365 21.634 -0.000 -0.000 0.000 3/26460 50.0 13.466 13.466 14.704 -0.000 -0.000 0.000 3/26460 60.0 10.097 10.097 10.845 -0.000 -0.000 0.000 3/26460 70.0 7.988 7.988 8.468 -0.000 -0.000 0.000 3/26460 80.0 6.580 6.580 6.895 -0.000 -0.000 0.000 3/26460 90.0 5.589 5.589 5.796 -0.000 -0.000 0.000 3/26460 100.0 4.862 4.862 4.995 -0.000 -0.000 0.000 3/26460 110.0 4.309 4.309 4.389 -0.000 -0.000 0.000 3/26460 120.0 3.876 3.876 3.917 -0.000 -0.000 0.000 3/26460 130.0 3.527 3.527 3.539 -0.000 -0.000 0.000 3/26460 140.0 3.241 3.241 3.231 -0.000 -0.000 0.000 3/26460 150.0 3.002 3.002 2.975 -0.000 -0.000 0.000 3/26460 160.0 2.800 2.800 2.759 -0.000 -0.000 0.000 3/26460 170.0 2.627 2.627 2.574 -0.000 -0.000 0.000 3/26460 180.0 2.477 2.477 2.414 -0.000 -0.000 0.000 3/26460 190.0 2.346 2.346 2.274 -0.000 -0.000 0.000 3/26460 200.0 2.230 2.230 2.150 -0.000 -0.000 0.000 3/26460 210.0 2.128 2.128 2.041 -0.000 -0.000 0.000 3/26460 220.0 2.036 2.036 1.942 -0.000 -0.000 0.000 3/26460 230.0 1.954 1.954 1.854 -0.000 -0.000 0.000 3/26460 240.0 1.880 1.880 1.773 -0.000 -0.000 0.000 3/26460 250.0 1.812 1.812 1.700 -0.000 -0.000 0.000 3/26460 260.0 1.751 1.751 1.634 -0.000 -0.000 0.000 3/26460 270.0 1.694 1.694 1.572 -0.000 -0.000 0.000 3/26460 280.0 1.643 1.643 1.515 -0.000 0.000 0.000 3/26460 290.0 1.594 1.594 1.463 -0.000 0.000 0.000 3/26460 300.0 1.550 1.550 1.414 -0.000 0.000 0.000 3/26460 310.0 1.508 1.508 1.369 -0.000 0.000 0.000 3/26460 320.0 1.469 1.469 1.326 -0.000 0.000 0.000 3/26460 330.0 1.433 1.433 1.287 -0.000 0.000 0.000 3/26460 340.0 1.399 1.399 1.250 -0.000 0.000 0.000 3/26460 350.0 1.366 1.366 1.214 -0.000 0.000 0.000 3/26460 360.0 1.336 1.336 1.181 -0.000 0.000 0.000 3/26460 370.0 1.307 1.307 1.150 -0.000 0.000 0.000 3/26460 380.0 1.279 1.279 1.121 -0.000 0.000 0.000 3/26460 390.0 1.253 1.253 1.093 -0.000 0.000 0.000 3/26460 400.0 1.227 1.227 1.066 -0.000 0.000 0.000 3/26460 410.0 1.203 1.203 1.041 -0.000 0.000 0.000 3/26460 420.0 1.180 1.180 1.017 -0.000 0.000 0.000 3/26460 430.0 1.158 1.158 0.994 -0.000 0.000 0.000 3/26460 440.0 1.137 1.137 0.972 -0.000 0.000 0.000 3/26460 450.0 1.117 1.117 0.951 -0.000 0.000 0.000 3/26460 460.0 1.097 1.097 0.931 -0.000 0.000 0.000 3/26460 470.0 1.078 1.078 0.912 -0.000 0.000 0.000 3/26460 480.0 1.060 1.060 0.893 -0.000 0.000 0.000 3/26460 490.0 1.042 1.042 0.876 -0.000 0.000 0.000 3/26460 500.0 1.025 1.025 0.859 -0.000 0.000 0.000 3/26460 510.0 1.009 1.009 0.842 -0.000 0.000 0.000 3/26460 520.0 0.993 0.993 0.827 -0.000 -0.000 0.000 3/26460 530.0 0.977 0.977 0.812 -0.000 -0.000 0.000 3/26460 540.0 0.962 0.962 0.797 -0.000 -0.000 0.000 3/26460 550.0 0.948 0.948 0.783 -0.000 -0.000 0.000 3/26460 560.0 0.934 0.934 0.770 -0.000 -0.000 0.000 3/26460 570.0 0.920 0.920 0.756 -0.000 -0.000 0.000 3/26460 580.0 0.907 0.907 0.744 -0.000 -0.000 0.000 3/26460 590.0 0.894 0.894 0.732 -0.000 -0.000 0.000 3/26460 600.0 0.881 0.881 0.720 -0.000 -0.000 0.000 3/26460 610.0 0.869 0.869 0.708 -0.000 -0.000 0.000 3/26460 620.0 0.857 0.857 0.697 -0.000 -0.000 0.000 3/26460 630.0 0.846 0.846 0.687 -0.000 -0.000 0.000 3/26460 640.0 0.835 0.835 0.676 -0.000 -0.000 0.000 3/26460 650.0 0.824 0.824 0.666 -0.000 -0.000 0.000 3/26460 660.0 0.813 0.813 0.656 -0.000 -0.000 0.000 3/26460 670.0 0.802 0.802 0.647 -0.000 -0.000 0.000 3/26460 680.0 0.792 0.792 0.637 -0.000 -0.000 0.000 3/26460 690.0 0.782 0.782 0.628 -0.000 -0.000 0.000 3/26460 700.0 0.773 0.773 0.620 -0.000 -0.000 0.000 3/26460 710.0 0.763 0.763 0.611 -0.000 -0.000 0.000 3/26460 720.0 0.754 0.754 0.603 -0.000 -0.000 0.000 3/26460 730.0 0.745 0.745 0.595 -0.000 -0.000 0.000 3/26460 740.0 0.736 0.736 0.587 -0.000 -0.000 0.000 3/26460 750.0 0.727 0.727 0.579 -0.000 -0.000 0.000 3/26460 760.0 0.719 0.719 0.572 -0.000 -0.000 0.000 3/26460 770.0 0.711 0.711 0.565 -0.000 -0.000 0.000 3/26460 780.0 0.703 0.703 0.558 -0.000 -0.000 0.000 3/26460 790.0 0.695 0.695 0.551 -0.000 -0.000 0.000 3/26460 800.0 0.687 0.687 0.544 -0.000 -0.000 0.000 3/26460 810.0 0.680 0.680 0.537 -0.000 -0.000 0.000 3/26460 820.0 0.672 0.672 0.531 -0.000 -0.000 0.000 3/26460 830.0 0.665 0.665 0.525 -0.000 -0.000 0.000 3/26460 840.0 0.658 0.658 0.519 -0.000 -0.000 0.000 3/26460 850.0 0.651 0.651 0.513 -0.000 -0.000 0.000 3/26460 860.0 0.644 0.644 0.507 -0.000 -0.000 0.000 3/26460 870.0 0.637 0.637 0.501 -0.000 -0.000 0.000 3/26460 880.0 0.631 0.631 0.496 -0.000 -0.000 0.000 3/26460 890.0 0.624 0.624 0.490 -0.000 -0.000 0.000 3/26460 900.0 0.618 0.618 0.485 -0.000 -0.000 0.000 3/26460 910.0 0.612 0.612 0.480 -0.000 -0.000 0.000 3/26460 920.0 0.606 0.606 0.474 -0.000 -0.000 0.000 3/26460 930.0 0.600 0.600 0.469 -0.000 -0.000 0.000 3/26460 940.0 0.594 0.594 0.465 -0.000 -0.000 0.000 3/26460 950.0 0.588 0.588 0.460 -0.000 -0.000 0.000 3/26460 960.0 0.583 0.583 0.455 -0.000 -0.000 0.000 3/26460 970.0 0.577 0.577 0.450 -0.000 -0.000 0.000 3/26460 980.0 0.572 0.572 0.446 -0.000 -0.000 0.000 3/26460 990.0 0.567 0.567 0.442 -0.000 -0.000 0.000 3/26460 1000.0 0.561 0.561 0.437 -0.000 -0.000 0.000 3/26460 Thermal conductivity related properties were written into "kappa-m7710.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:21:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|