----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:39:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.731471370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.731471370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.903721210000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 *3 Nd 0.17333638980777 0.67333638980777 0.50000000000000 144.242 4 Nd 0.67333638980777 0.82666361019223 0.50000000000000 144.242 5 Nd 0.32666361019223 0.17333638980777 0.50000000000000 144.242 6 Nd 0.82666361019223 0.32666361019223 0.50000000000000 144.242 *7 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 8 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 *9 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 *10 O 0.13987609367415 0.36012390632585 0.25294073880104 15.999 11 O 0.86012390632585 0.63987609367415 0.25294073880104 15.999 12 O 0.63987609367415 0.13987609367415 0.74705926119896 15.999 13 O 0.36012390632585 0.86012390632585 0.25294073880104 15.999 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 15 O 0.86012390632585 0.63987609367415 0.74705926119896 15.999 16 O 0.13987609367415 0.36012390632585 0.74705926119896 15.999 17 O 0.36012390632585 0.86012390632585 0.74705926119896 15.999 18 O 0.63987609367415 0.13987609367415 0.25294073880104 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.731471370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.731471370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.903721210000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2 *3 Nd 0.17333638980777 0.67333638980777 0.50000000000000 144.242 > 3 4 Nd 0.67333638980777 0.82666361019223 0.50000000000000 144.242 > 4 5 Nd 0.32666361019223 0.17333638980777 0.50000000000000 144.242 > 5 6 Nd 0.82666361019223 0.32666361019223 0.50000000000000 144.242 > 6 *7 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 7 8 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 8 *9 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 9 *10 O 0.13987609367415 0.36012390632585 0.25294073880104 15.999 > 10 11 O 0.86012390632585 0.63987609367415 0.25294073880104 15.999 > 11 12 O 0.63987609367415 0.13987609367415 0.74705926119896 15.999 > 12 13 O 0.36012390632585 0.86012390632585 0.25294073880104 15.999 > 13 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 14 15 O 0.86012390632585 0.63987609367415 0.74705926119896 15.999 > 15 16 O 0.13987609367415 0.36012390632585 0.74705926119896 15.999 > 16 17 O 0.36012390632585 0.86012390632585 0.74705926119896 15.999 > 17 18 O 0.63987609367415 0.13987609367415 0.25294073880104 15.999 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.462942740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.462942740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.807442419999999 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 9 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 2 10 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 2 11 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 2 12 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 2 13 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 2 14 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 2 15 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 2 16 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 2 *17 Nd 0.08666819490388 0.33666819490388 0.25000000000000 144.242 > 3 18 Nd 0.58666819490388 0.33666819490388 0.25000000000000 144.242 > 3 19 Nd 0.08666819490388 0.83666819490388 0.25000000000000 144.242 > 3 20 Nd 0.58666819490388 0.83666819490388 0.25000000000000 144.242 > 3 21 Nd 0.08666819490388 0.33666819490388 0.75000000000000 144.242 > 3 22 Nd 0.58666819490388 0.33666819490388 0.75000000000000 144.242 > 3 23 Nd 0.08666819490388 0.83666819490388 0.75000000000000 144.242 > 3 24 Nd 0.58666819490388 0.83666819490388 0.75000000000000 144.242 > 3 25 Nd 0.33666819490388 0.41333180509612 0.25000000000000 144.242 > 4 26 Nd 0.83666819490388 0.41333180509612 0.25000000000000 144.242 > 4 27 Nd 0.33666819490388 0.91333180509612 0.25000000000000 144.242 > 4 28 Nd 0.83666819490388 0.91333180509612 0.25000000000000 144.242 > 4 29 Nd 0.33666819490388 0.41333180509612 0.75000000000000 144.242 > 4 30 Nd 0.83666819490388 0.41333180509612 0.75000000000000 144.242 > 4 31 Nd 0.33666819490388 0.91333180509612 0.75000000000000 144.242 > 4 32 Nd 0.83666819490388 0.91333180509612 0.75000000000000 144.242 > 4 33 Nd 0.16333180509612 0.08666819490388 0.25000000000000 144.242 > 5 34 Nd 0.66333180509612 0.08666819490388 0.25000000000000 144.242 > 5 35 Nd 0.16333180509612 0.58666819490388 0.25000000000000 144.242 > 5 36 Nd 0.66333180509612 0.58666819490388 0.25000000000000 144.242 > 5 37 Nd 0.16333180509612 0.08666819490388 0.75000000000000 144.242 > 5 38 Nd 0.66333180509612 0.08666819490388 0.75000000000000 144.242 > 5 39 Nd 0.16333180509612 0.58666819490388 0.75000000000000 144.242 > 5 40 Nd 0.66333180509612 0.58666819490388 0.75000000000000 144.242 > 5 41 Nd 0.41333180509612 0.16333180509612 0.25000000000000 144.242 > 6 42 Nd 0.91333180509612 0.16333180509612 0.25000000000000 144.242 > 6 43 Nd 0.41333180509612 0.66333180509612 0.25000000000000 144.242 > 6 44 Nd 0.91333180509612 0.66333180509612 0.25000000000000 144.242 > 6 45 Nd 0.41333180509612 0.16333180509612 0.75000000000000 144.242 > 6 46 Nd 0.91333180509612 0.16333180509612 0.75000000000000 144.242 > 6 47 Nd 0.41333180509612 0.66333180509612 0.75000000000000 144.242 > 6 48 Nd 0.91333180509612 0.66333180509612 0.75000000000000 144.242 > 6 *49 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 7 50 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 7 51 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 7 52 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 7 53 Pt 0.25000000000000 0.00000000000000 0.50000000000000 195.084 > 7 54 Pt 0.75000000000000 0.00000000000000 0.50000000000000 195.084 > 7 55 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 > 7 56 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 > 7 57 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 8 58 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 8 59 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 8 60 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 8 61 Pt 0.00000000000000 0.25000000000000 0.50000000000000 195.084 > 8 62 Pt 0.50000000000000 0.25000000000000 0.50000000000000 195.084 > 8 63 Pt 0.00000000000000 0.75000000000000 0.50000000000000 195.084 > 8 64 Pt 0.50000000000000 0.75000000000000 0.50000000000000 195.084 > 8 *65 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 9 66 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 9 67 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 9 68 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 9 69 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 9 70 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 9 71 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 9 72 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 9 *73 O 0.06993804683708 0.18006195316292 0.12647036940052 15.999 > 10 74 O 0.56993804683708 0.18006195316292 0.12647036940052 15.999 > 10 75 O 0.06993804683708 0.68006195316292 0.12647036940052 15.999 > 10 76 O 0.56993804683708 0.68006195316292 0.12647036940052 15.999 > 10 77 O 0.06993804683708 0.18006195316292 0.62647036940052 15.999 > 10 78 O 0.56993804683708 0.18006195316292 0.62647036940052 15.999 > 10 79 O 0.06993804683708 0.68006195316292 0.62647036940052 15.999 > 10 80 O 0.56993804683708 0.68006195316292 0.62647036940052 15.999 > 10 81 O 0.43006195316292 0.31993804683708 0.12647036940052 15.999 > 11 82 O 0.93006195316292 0.31993804683708 0.12647036940052 15.999 > 11 83 O 0.43006195316292 0.81993804683708 0.12647036940052 15.999 > 11 84 O 0.93006195316292 0.81993804683708 0.12647036940052 15.999 > 11 85 O 0.43006195316292 0.31993804683708 0.62647036940052 15.999 > 11 86 O 0.93006195316292 0.31993804683708 0.62647036940052 15.999 > 11 87 O 0.43006195316292 0.81993804683708 0.62647036940052 15.999 > 11 88 O 0.93006195316292 0.81993804683708 0.62647036940052 15.999 > 11 89 O 0.31993804683708 0.06993804683708 0.37352963059948 15.999 > 12 90 O 0.81993804683708 0.06993804683708 0.37352963059948 15.999 > 12 91 O 0.31993804683708 0.56993804683708 0.37352963059948 15.999 > 12 92 O 0.81993804683708 0.56993804683708 0.37352963059948 15.999 > 12 93 O 0.31993804683708 0.06993804683708 0.87352963059948 15.999 > 12 94 O 0.81993804683708 0.06993804683708 0.87352963059948 15.999 > 12 95 O 0.31993804683708 0.56993804683708 0.87352963059948 15.999 > 12 96 O 0.81993804683708 0.56993804683708 0.87352963059948 15.999 > 12 97 O 0.18006195316292 0.43006195316292 0.12647036940052 15.999 > 13 98 O 0.68006195316292 0.43006195316292 0.12647036940052 15.999 > 13 99 O 0.18006195316292 0.93006195316292 0.12647036940052 15.999 > 13 100 O 0.68006195316292 0.93006195316292 0.12647036940052 15.999 > 13 101 O 0.18006195316292 0.43006195316292 0.62647036940052 15.999 > 13 102 O 0.68006195316292 0.43006195316292 0.62647036940052 15.999 > 13 103 O 0.18006195316292 0.93006195316292 0.62647036940052 15.999 > 13 104 O 0.68006195316292 0.93006195316292 0.62647036940052 15.999 > 13 105 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 14 106 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 14 107 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 14 108 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 14 109 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 14 110 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 14 111 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 14 112 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 14 113 O 0.43006195316292 0.31993804683708 0.37352963059948 15.999 > 15 114 O 0.93006195316292 0.31993804683708 0.37352963059948 15.999 > 15 115 O 0.43006195316292 0.81993804683708 0.37352963059948 15.999 > 15 116 O 0.93006195316292 0.81993804683708 0.37352963059948 15.999 > 15 117 O 0.43006195316292 0.31993804683708 0.87352963059948 15.999 > 15 118 O 0.93006195316292 0.31993804683708 0.87352963059948 15.999 > 15 119 O 0.43006195316292 0.81993804683708 0.87352963059948 15.999 > 15 120 O 0.93006195316292 0.81993804683708 0.87352963059948 15.999 > 15 121 O 0.06993804683708 0.18006195316292 0.37352963059948 15.999 > 16 122 O 0.56993804683708 0.18006195316292 0.37352963059948 15.999 > 16 123 O 0.06993804683708 0.68006195316292 0.37352963059948 15.999 > 16 124 O 0.56993804683708 0.68006195316292 0.37352963059948 15.999 > 16 125 O 0.06993804683708 0.18006195316292 0.87352963059948 15.999 > 16 126 O 0.56993804683708 0.18006195316292 0.87352963059948 15.999 > 16 127 O 0.06993804683708 0.68006195316292 0.87352963059948 15.999 > 16 128 O 0.56993804683708 0.68006195316292 0.87352963059948 15.999 > 16 129 O 0.18006195316292 0.43006195316292 0.37352963059948 15.999 > 17 130 O 0.68006195316292 0.43006195316292 0.37352963059948 15.999 > 17 131 O 0.18006195316292 0.93006195316292 0.37352963059948 15.999 > 17 132 O 0.68006195316292 0.93006195316292 0.37352963059948 15.999 > 17 133 O 0.18006195316292 0.43006195316292 0.87352963059948 15.999 > 17 134 O 0.68006195316292 0.43006195316292 0.87352963059948 15.999 > 17 135 O 0.18006195316292 0.93006195316292 0.87352963059948 15.999 > 17 136 O 0.68006195316292 0.93006195316292 0.87352963059948 15.999 > 17 137 O 0.31993804683708 0.06993804683708 0.12647036940052 15.999 > 18 138 O 0.81993804683708 0.06993804683708 0.12647036940052 15.999 > 18 139 O 0.31993804683708 0.56993804683708 0.12647036940052 15.999 > 18 140 O 0.81993804683708 0.56993804683708 0.12647036940052 15.999 > 18 141 O 0.31993804683708 0.06993804683708 0.62647036940052 15.999 > 18 142 O 0.81993804683708 0.06993804683708 0.62647036940052 15.999 > 18 143 O 0.31993804683708 0.56993804683708 0.62647036940052 15.999 > 18 144 O 0.81993804683708 0.56993804683708 0.62647036940052 15.999 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6520264 0.0000000 0.0000000 0.0000000 5.6520264 0.0000000 0.0000000 0.0000000 6.1149007 -------------------------- Born effective charges -------------------------- 1 Ba 3.0372383 -0.0860133 0.0000000 0.0860133 3.0372383 0.0000000 0.0000000 -0.0000000 2.6638449 2 Ba 3.0372383 0.0860133 0.0000000 -0.0860133 3.0372383 0.0000000 0.0000000 -0.0000000 2.6638449 3 Nd 4.3628420 0.5597691 0.0000000 0.5597691 4.3628420 0.0000000 0.0000000 -0.0000000 4.3836085 4 Nd 4.3628420 -0.5597691 0.0000000 -0.5597691 4.3628420 0.0000000 0.0000000 -0.0000000 4.3836085 5 Nd 4.3628420 -0.5597691 0.0000000 -0.5597691 4.3628420 0.0000000 0.0000000 -0.0000000 4.3836085 6 Nd 4.3628420 0.5597691 0.0000000 0.5597691 4.3628420 0.0000000 0.0000000 -0.0000000 4.3836085 7 Pt -0.1213940 1.2682109 0.0000000 1.2682109 -0.1213940 0.0000000 0.0000000 -0.0000000 2.0719916 8 Pt -0.1213940 -1.2682109 0.0000000 -1.2682109 -0.1213940 0.0000000 0.0000000 -0.0000000 2.0719916 9 O -3.0359352 0.3682338 0.0000000 -0.3682338 -3.0359352 0.0000000 0.0000000 -0.0000000 -2.2094703 10 O -2.1513983 0.4242187 -0.4656611 0.4242187 -2.1513983 0.4656611 -0.6899223 0.6899223 -2.8233958 11 O -2.1513983 0.4242187 0.4656611 0.4242187 -2.1513983 -0.4656611 0.6899223 -0.6899223 -2.8233958 12 O -2.1513983 -0.4242187 0.4656611 -0.4242187 -2.1513983 0.4656611 0.6899223 0.6899223 -2.8233958 13 O -2.1513983 -0.4242187 0.4656611 -0.4242187 -2.1513983 0.4656611 0.6899223 0.6899223 -2.8233958 14 O -3.0359352 -0.3682338 0.0000000 0.3682338 -3.0359352 0.0000000 0.0000000 -0.0000000 -2.2094703 15 O -2.1513983 0.4242187 -0.4656611 0.4242187 -2.1513983 0.4656611 -0.6899223 0.6899223 -2.8233958 16 O -2.1513983 0.4242187 0.4656611 0.4242187 -2.1513983 -0.4656611 0.6899223 -0.6899223 -2.8233958 17 O -2.1513983 -0.4242187 -0.4656611 -0.4242187 -2.1513983 -0.4656611 -0.6899223 -0.6899223 -2.8233958 18 O -2.1513983 -0.4242187 -0.4656611 -0.4242187 -2.1513983 -0.4656611 -0.6899223 -0.6899223 -2.8233958 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use standard eigh solver. Tree of FC basis block matrices: - (858, 841), data: False |-- (148, 143), data: True |-- (210, 205), data: True |-- (232, 227), data: True |-- (268, 266), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 160 - Time: 1.080 Solver_block: 160 / 160 - Time: 1.021 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.239 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use standard eigh solver. Tree of FC basis block matrices: - (858, 841), data: False |-- (148, 143), data: True |-- (210, 205), data: True |-- (232, 227), data: True |-- (268, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:39:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:39:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.731471370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.731471370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.903721210000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 3 Nd 0.17333638980777 0.67333638980777 0.50000000000000 144.242 4 Nd 0.67333638980777 0.82666361019223 0.50000000000000 144.242 5 Nd 0.32666361019223 0.17333638980777 0.50000000000000 144.242 6 Nd 0.82666361019223 0.32666361019223 0.50000000000000 144.242 7 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 8 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 9 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 10 O 0.13987609367415 0.36012390632585 0.25294073880104 15.999 11 O 0.86012390632585 0.63987609367415 0.25294073880104 15.999 12 O 0.63987609367415 0.13987609367415 0.74705926119896 15.999 13 O 0.36012390632585 0.86012390632585 0.25294073880104 15.999 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 15 O 0.86012390632585 0.63987609367415 0.74705926119896 15.999 16 O 0.13987609367415 0.36012390632585 0.74705926119896 15.999 17 O 0.36012390632585 0.86012390632585 0.74705926119896 15.999 18 O 0.63987609367415 0.13987609367415 0.25294073880104 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.462942740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.462942740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.807442419999999 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 9 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 9 10 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 9 11 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 9 12 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 9 13 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 9 14 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 9 15 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 9 16 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 9 17 Nd 0.08666819490388 0.33666819490388 0.25000000000000 144.242 > 17 18 Nd 0.58666819490388 0.33666819490388 0.25000000000000 144.242 > 17 19 Nd 0.08666819490388 0.83666819490388 0.25000000000000 144.242 > 17 20 Nd 0.58666819490388 0.83666819490388 0.25000000000000 144.242 > 17 21 Nd 0.08666819490388 0.33666819490388 0.75000000000000 144.242 > 17 22 Nd 0.58666819490388 0.33666819490388 0.75000000000000 144.242 > 17 23 Nd 0.08666819490388 0.83666819490388 0.75000000000000 144.242 > 17 24 Nd 0.58666819490388 0.83666819490388 0.75000000000000 144.242 > 17 25 Nd 0.33666819490388 0.41333180509612 0.25000000000000 144.242 > 25 26 Nd 0.83666819490388 0.41333180509612 0.25000000000000 144.242 > 25 27 Nd 0.33666819490388 0.91333180509612 0.25000000000000 144.242 > 25 28 Nd 0.83666819490388 0.91333180509612 0.25000000000000 144.242 > 25 29 Nd 0.33666819490388 0.41333180509612 0.75000000000000 144.242 > 25 30 Nd 0.83666819490388 0.41333180509612 0.75000000000000 144.242 > 25 31 Nd 0.33666819490388 0.91333180509612 0.75000000000000 144.242 > 25 32 Nd 0.83666819490388 0.91333180509612 0.75000000000000 144.242 > 25 33 Nd 0.16333180509612 0.08666819490388 0.25000000000000 144.242 > 33 34 Nd 0.66333180509612 0.08666819490388 0.25000000000000 144.242 > 33 35 Nd 0.16333180509612 0.58666819490388 0.25000000000000 144.242 > 33 36 Nd 0.66333180509612 0.58666819490388 0.25000000000000 144.242 > 33 37 Nd 0.16333180509612 0.08666819490388 0.75000000000000 144.242 > 33 38 Nd 0.66333180509612 0.08666819490388 0.75000000000000 144.242 > 33 39 Nd 0.16333180509612 0.58666819490388 0.75000000000000 144.242 > 33 40 Nd 0.66333180509612 0.58666819490388 0.75000000000000 144.242 > 33 41 Nd 0.41333180509612 0.16333180509612 0.25000000000000 144.242 > 41 42 Nd 0.91333180509612 0.16333180509612 0.25000000000000 144.242 > 41 43 Nd 0.41333180509612 0.66333180509612 0.25000000000000 144.242 > 41 44 Nd 0.91333180509612 0.66333180509612 0.25000000000000 144.242 > 41 45 Nd 0.41333180509612 0.16333180509612 0.75000000000000 144.242 > 41 46 Nd 0.91333180509612 0.16333180509612 0.75000000000000 144.242 > 41 47 Nd 0.41333180509612 0.66333180509612 0.75000000000000 144.242 > 41 48 Nd 0.91333180509612 0.66333180509612 0.75000000000000 144.242 > 41 49 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 49 50 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 49 51 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 49 52 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 49 53 Pt 0.25000000000000 0.00000000000000 0.50000000000000 195.084 > 49 54 Pt 0.75000000000000 0.00000000000000 0.50000000000000 195.084 > 49 55 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 > 49 56 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 > 49 57 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 57 58 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 57 59 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 57 60 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 57 61 Pt 0.00000000000000 0.25000000000000 0.50000000000000 195.084 > 57 62 Pt 0.50000000000000 0.25000000000000 0.50000000000000 195.084 > 57 63 Pt 0.00000000000000 0.75000000000000 0.50000000000000 195.084 > 57 64 Pt 0.50000000000000 0.75000000000000 0.50000000000000 195.084 > 57 65 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 65 66 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 65 67 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 65 68 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 65 70 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 65 71 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 65 72 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 65 73 O 0.06993804683708 0.18006195316292 0.12647036940052 15.999 > 73 74 O 0.56993804683708 0.18006195316292 0.12647036940052 15.999 > 73 75 O 0.06993804683708 0.68006195316292 0.12647036940052 15.999 > 73 76 O 0.56993804683708 0.68006195316292 0.12647036940052 15.999 > 73 77 O 0.06993804683708 0.18006195316292 0.62647036940052 15.999 > 73 78 O 0.56993804683708 0.18006195316292 0.62647036940052 15.999 > 73 79 O 0.06993804683708 0.68006195316292 0.62647036940052 15.999 > 73 80 O 0.56993804683708 0.68006195316292 0.62647036940052 15.999 > 73 81 O 0.43006195316292 0.31993804683708 0.12647036940052 15.999 > 81 82 O 0.93006195316292 0.31993804683708 0.12647036940052 15.999 > 81 83 O 0.43006195316292 0.81993804683708 0.12647036940052 15.999 > 81 84 O 0.93006195316292 0.81993804683708 0.12647036940052 15.999 > 81 85 O 0.43006195316292 0.31993804683708 0.62647036940052 15.999 > 81 86 O 0.93006195316292 0.31993804683708 0.62647036940052 15.999 > 81 87 O 0.43006195316292 0.81993804683708 0.62647036940052 15.999 > 81 88 O 0.93006195316292 0.81993804683708 0.62647036940052 15.999 > 81 89 O 0.31993804683708 0.06993804683708 0.37352963059948 15.999 > 89 90 O 0.81993804683708 0.06993804683708 0.37352963059948 15.999 > 89 91 O 0.31993804683708 0.56993804683708 0.37352963059948 15.999 > 89 92 O 0.81993804683708 0.56993804683708 0.37352963059948 15.999 > 89 93 O 0.31993804683708 0.06993804683708 0.87352963059948 15.999 > 89 94 O 0.81993804683708 0.06993804683708 0.87352963059948 15.999 > 89 95 O 0.31993804683708 0.56993804683708 0.87352963059948 15.999 > 89 96 O 0.81993804683708 0.56993804683708 0.87352963059948 15.999 > 89 97 O 0.18006195316292 0.43006195316292 0.12647036940052 15.999 > 97 98 O 0.68006195316292 0.43006195316292 0.12647036940052 15.999 > 97 99 O 0.18006195316292 0.93006195316292 0.12647036940052 15.999 > 97 100 O 0.68006195316292 0.93006195316292 0.12647036940052 15.999 > 97 101 O 0.18006195316292 0.43006195316292 0.62647036940052 15.999 > 97 102 O 0.68006195316292 0.43006195316292 0.62647036940052 15.999 > 97 103 O 0.18006195316292 0.93006195316292 0.62647036940052 15.999 > 97 104 O 0.68006195316292 0.93006195316292 0.62647036940052 15.999 > 97 105 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 105 106 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 105 107 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 105 108 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 105 109 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 105 110 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 105 111 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 105 112 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 105 113 O 0.43006195316292 0.31993804683708 0.37352963059948 15.999 > 113 114 O 0.93006195316292 0.31993804683708 0.37352963059948 15.999 > 113 115 O 0.43006195316292 0.81993804683708 0.37352963059948 15.999 > 113 116 O 0.93006195316292 0.81993804683708 0.37352963059948 15.999 > 113 117 O 0.43006195316292 0.31993804683708 0.87352963059948 15.999 > 113 118 O 0.93006195316292 0.31993804683708 0.87352963059948 15.999 > 113 119 O 0.43006195316292 0.81993804683708 0.87352963059948 15.999 > 113 120 O 0.93006195316292 0.81993804683708 0.87352963059948 15.999 > 113 121 O 0.06993804683708 0.18006195316292 0.37352963059948 15.999 > 121 122 O 0.56993804683708 0.18006195316292 0.37352963059948 15.999 > 121 123 O 0.06993804683708 0.68006195316292 0.37352963059948 15.999 > 121 124 O 0.56993804683708 0.68006195316292 0.37352963059948 15.999 > 121 125 O 0.06993804683708 0.18006195316292 0.87352963059948 15.999 > 121 126 O 0.56993804683708 0.18006195316292 0.87352963059948 15.999 > 121 127 O 0.06993804683708 0.68006195316292 0.87352963059948 15.999 > 121 128 O 0.56993804683708 0.68006195316292 0.87352963059948 15.999 > 121 129 O 0.18006195316292 0.43006195316292 0.37352963059948 15.999 > 129 130 O 0.68006195316292 0.43006195316292 0.37352963059948 15.999 > 129 131 O 0.18006195316292 0.93006195316292 0.37352963059948 15.999 > 129 132 O 0.68006195316292 0.93006195316292 0.37352963059948 15.999 > 129 133 O 0.18006195316292 0.43006195316292 0.87352963059948 15.999 > 129 134 O 0.68006195316292 0.43006195316292 0.87352963059948 15.999 > 129 135 O 0.18006195316292 0.93006195316292 0.87352963059948 15.999 > 129 136 O 0.68006195316292 0.93006195316292 0.87352963059948 15.999 > 129 137 O 0.31993804683708 0.06993804683708 0.12647036940052 15.999 > 137 138 O 0.81993804683708 0.06993804683708 0.12647036940052 15.999 > 137 139 O 0.31993804683708 0.56993804683708 0.12647036940052 15.999 > 137 140 O 0.81993804683708 0.56993804683708 0.12647036940052 15.999 > 137 141 O 0.31993804683708 0.06993804683708 0.62647036940052 15.999 > 137 142 O 0.81993804683708 0.06993804683708 0.62647036940052 15.999 > 137 143 O 0.31993804683708 0.56993804683708 0.62647036940052 15.999 > 137 144 O 0.81993804683708 0.56993804683708 0.62647036940052 15.999 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6520264 0.0000000 0.0000000 0.0000000 5.6520264 0.0000000 0.0000000 0.0000000 6.1149007 -------------------------- Born effective charges -------------------------- 1 Ba 3.0372383 -0.0860133 0.0000000 0.0860133 3.0372383 0.0000000 0.0000000 -0.0000000 2.6638449 2 Ba 3.0372383 0.0860133 0.0000000 -0.0860133 3.0372383 0.0000000 0.0000000 -0.0000000 2.6638449 3 Nd 4.3628420 0.5597691 0.0000000 0.5597691 4.3628420 0.0000000 0.0000000 -0.0000000 4.3836085 4 Nd 4.3628420 -0.5597691 0.0000000 -0.5597691 4.3628420 0.0000000 0.0000000 -0.0000000 4.3836085 5 Nd 4.3628420 -0.5597691 0.0000000 -0.5597691 4.3628420 0.0000000 0.0000000 -0.0000000 4.3836085 6 Nd 4.3628420 0.5597691 0.0000000 0.5597691 4.3628420 0.0000000 0.0000000 -0.0000000 4.3836085 7 Pt -0.1213940 1.2682109 0.0000000 1.2682109 -0.1213940 0.0000000 0.0000000 -0.0000000 2.0719916 8 Pt -0.1213940 -1.2682109 0.0000000 -1.2682109 -0.1213940 0.0000000 0.0000000 -0.0000000 2.0719916 9 O -3.0359352 0.3682338 0.0000000 -0.3682338 -3.0359352 0.0000000 0.0000000 -0.0000000 -2.2094703 10 O -2.1513983 0.4242187 -0.4656611 0.4242187 -2.1513983 0.4656611 -0.6899223 0.6899223 -2.8233958 11 O -2.1513983 0.4242187 0.4656611 0.4242187 -2.1513983 -0.4656611 0.6899223 -0.6899223 -2.8233958 12 O -2.1513983 -0.4242187 0.4656611 -0.4242187 -2.1513983 0.4656611 0.6899223 0.6899223 -2.8233958 13 O -2.1513983 -0.4242187 0.4656611 -0.4242187 -2.1513983 0.4656611 0.6899223 0.6899223 -2.8233958 14 O -3.0359352 -0.3682338 0.0000000 0.3682338 -3.0359352 0.0000000 0.0000000 -0.0000000 -2.2094703 15 O -2.1513983 0.4242187 -0.4656611 0.4242187 -2.1513983 0.4656611 -0.6899223 0.6899223 -2.8233958 16 O -2.1513983 0.4242187 0.4656611 0.4242187 -2.1513983 -0.4656611 0.6899223 -0.6899223 -2.8233958 17 O -2.1513983 -0.4242187 -0.4656611 -0.4242187 -2.1513983 -0.4656611 -0.6899223 -0.6899223 -2.8233958 18 O -2.1513983 -0.4242187 -0.4656611 -0.4242187 -2.1513983 -0.4656611 -0.6899223 -0.6899223 -2.8233958 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000004 (xzz) 0.00000004 (xzz) 0.00000004 (xzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000003 (xy) -0.00000003 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:39:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:39:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.731471370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.731471370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.903721210000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 3 Nd 0.17333638980777 0.67333638980777 0.50000000000000 144.242 4 Nd 0.67333638980777 0.82666361019223 0.50000000000000 144.242 5 Nd 0.32666361019223 0.17333638980777 0.50000000000000 144.242 6 Nd 0.82666361019223 0.32666361019223 0.50000000000000 144.242 7 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 8 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 9 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 10 O 0.13987609367415 0.36012390632585 0.25294073880104 15.999 11 O 0.86012390632585 0.63987609367415 0.25294073880104 15.999 12 O 0.63987609367415 0.13987609367415 0.74705926119896 15.999 13 O 0.36012390632585 0.86012390632585 0.25294073880104 15.999 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 15 O 0.86012390632585 0.63987609367415 0.74705926119896 15.999 16 O 0.13987609367415 0.36012390632585 0.74705926119896 15.999 17 O 0.36012390632585 0.86012390632585 0.74705926119896 15.999 18 O 0.63987609367415 0.13987609367415 0.25294073880104 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.462942740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.462942740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.807442419999999 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 9 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 9 10 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 9 11 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 9 12 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 9 13 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 9 14 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 9 15 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 9 16 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 9 17 Nd 0.08666819490388 0.33666819490388 0.25000000000000 144.242 > 17 18 Nd 0.58666819490388 0.33666819490388 0.25000000000000 144.242 > 17 19 Nd 0.08666819490388 0.83666819490388 0.25000000000000 144.242 > 17 20 Nd 0.58666819490388 0.83666819490388 0.25000000000000 144.242 > 17 21 Nd 0.08666819490388 0.33666819490388 0.75000000000000 144.242 > 17 22 Nd 0.58666819490388 0.33666819490388 0.75000000000000 144.242 > 17 23 Nd 0.08666819490388 0.83666819490388 0.75000000000000 144.242 > 17 24 Nd 0.58666819490388 0.83666819490388 0.75000000000000 144.242 > 17 25 Nd 0.33666819490388 0.41333180509612 0.25000000000000 144.242 > 25 26 Nd 0.83666819490388 0.41333180509612 0.25000000000000 144.242 > 25 27 Nd 0.33666819490388 0.91333180509612 0.25000000000000 144.242 > 25 28 Nd 0.83666819490388 0.91333180509612 0.25000000000000 144.242 > 25 29 Nd 0.33666819490388 0.41333180509612 0.75000000000000 144.242 > 25 30 Nd 0.83666819490388 0.41333180509612 0.75000000000000 144.242 > 25 31 Nd 0.33666819490388 0.91333180509612 0.75000000000000 144.242 > 25 32 Nd 0.83666819490388 0.91333180509612 0.75000000000000 144.242 > 25 33 Nd 0.16333180509612 0.08666819490388 0.25000000000000 144.242 > 33 34 Nd 0.66333180509612 0.08666819490388 0.25000000000000 144.242 > 33 35 Nd 0.16333180509612 0.58666819490388 0.25000000000000 144.242 > 33 36 Nd 0.66333180509612 0.58666819490388 0.25000000000000 144.242 > 33 37 Nd 0.16333180509612 0.08666819490388 0.75000000000000 144.242 > 33 38 Nd 0.66333180509612 0.08666819490388 0.75000000000000 144.242 > 33 39 Nd 0.16333180509612 0.58666819490388 0.75000000000000 144.242 > 33 40 Nd 0.66333180509612 0.58666819490388 0.75000000000000 144.242 > 33 41 Nd 0.41333180509612 0.16333180509612 0.25000000000000 144.242 > 41 42 Nd 0.91333180509612 0.16333180509612 0.25000000000000 144.242 > 41 43 Nd 0.41333180509612 0.66333180509612 0.25000000000000 144.242 > 41 44 Nd 0.91333180509612 0.66333180509612 0.25000000000000 144.242 > 41 45 Nd 0.41333180509612 0.16333180509612 0.75000000000000 144.242 > 41 46 Nd 0.91333180509612 0.16333180509612 0.75000000000000 144.242 > 41 47 Nd 0.41333180509612 0.66333180509612 0.75000000000000 144.242 > 41 48 Nd 0.91333180509612 0.66333180509612 0.75000000000000 144.242 > 41 49 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 49 50 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 49 51 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 49 52 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 49 53 Pt 0.25000000000000 0.00000000000000 0.50000000000000 195.084 > 49 54 Pt 0.75000000000000 0.00000000000000 0.50000000000000 195.084 > 49 55 Pt 0.25000000000000 0.50000000000000 0.50000000000000 195.084 > 49 56 Pt 0.75000000000000 0.50000000000000 0.50000000000000 195.084 > 49 57 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 57 58 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 57 59 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 57 60 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 57 61 Pt 0.00000000000000 0.25000000000000 0.50000000000000 195.084 > 57 62 Pt 0.50000000000000 0.25000000000000 0.50000000000000 195.084 > 57 63 Pt 0.00000000000000 0.75000000000000 0.50000000000000 195.084 > 57 64 Pt 0.50000000000000 0.75000000000000 0.50000000000000 195.084 > 57 65 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 65 66 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 65 67 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 65 68 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 65 70 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 65 71 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 65 72 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 65 73 O 0.06993804683708 0.18006195316292 0.12647036940052 15.999 > 73 74 O 0.56993804683708 0.18006195316292 0.12647036940052 15.999 > 73 75 O 0.06993804683708 0.68006195316292 0.12647036940052 15.999 > 73 76 O 0.56993804683708 0.68006195316292 0.12647036940052 15.999 > 73 77 O 0.06993804683708 0.18006195316292 0.62647036940052 15.999 > 73 78 O 0.56993804683708 0.18006195316292 0.62647036940052 15.999 > 73 79 O 0.06993804683708 0.68006195316292 0.62647036940052 15.999 > 73 80 O 0.56993804683708 0.68006195316292 0.62647036940052 15.999 > 73 81 O 0.43006195316292 0.31993804683708 0.12647036940052 15.999 > 81 82 O 0.93006195316292 0.31993804683708 0.12647036940052 15.999 > 81 83 O 0.43006195316292 0.81993804683708 0.12647036940052 15.999 > 81 84 O 0.93006195316292 0.81993804683708 0.12647036940052 15.999 > 81 85 O 0.43006195316292 0.31993804683708 0.62647036940052 15.999 > 81 86 O 0.93006195316292 0.31993804683708 0.62647036940052 15.999 > 81 87 O 0.43006195316292 0.81993804683708 0.62647036940052 15.999 > 81 88 O 0.93006195316292 0.81993804683708 0.62647036940052 15.999 > 81 89 O 0.31993804683708 0.06993804683708 0.37352963059948 15.999 > 89 90 O 0.81993804683708 0.06993804683708 0.37352963059948 15.999 > 89 91 O 0.31993804683708 0.56993804683708 0.37352963059948 15.999 > 89 92 O 0.81993804683708 0.56993804683708 0.37352963059948 15.999 > 89 93 O 0.31993804683708 0.06993804683708 0.87352963059948 15.999 > 89 94 O 0.81993804683708 0.06993804683708 0.87352963059948 15.999 > 89 95 O 0.31993804683708 0.56993804683708 0.87352963059948 15.999 > 89 96 O 0.81993804683708 0.56993804683708 0.87352963059948 15.999 > 89 97 O 0.18006195316292 0.43006195316292 0.12647036940052 15.999 > 97 98 O 0.68006195316292 0.43006195316292 0.12647036940052 15.999 > 97 99 O 0.18006195316292 0.93006195316292 0.12647036940052 15.999 > 97 100 O 0.68006195316292 0.93006195316292 0.12647036940052 15.999 > 97 101 O 0.18006195316292 0.43006195316292 0.62647036940052 15.999 > 97 102 O 0.68006195316292 0.43006195316292 0.62647036940052 15.999 > 97 103 O 0.18006195316292 0.93006195316292 0.62647036940052 15.999 > 97 104 O 0.68006195316292 0.93006195316292 0.62647036940052 15.999 > 97 105 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 105 106 O 0.75000000000000 0.25000000000000 0.25000000000000 15.999 > 105 107 O 0.25000000000000 0.75000000000000 0.25000000000000 15.999 > 105 108 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 105 109 O 0.25000000000000 0.25000000000000 0.75000000000000 15.999 > 105 110 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 105 111 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 105 112 O 0.75000000000000 0.75000000000000 0.75000000000000 15.999 > 105 113 O 0.43006195316292 0.31993804683708 0.37352963059948 15.999 > 113 114 O 0.93006195316292 0.31993804683708 0.37352963059948 15.999 > 113 115 O 0.43006195316292 0.81993804683708 0.37352963059948 15.999 > 113 116 O 0.93006195316292 0.81993804683708 0.37352963059948 15.999 > 113 117 O 0.43006195316292 0.31993804683708 0.87352963059948 15.999 > 113 118 O 0.93006195316292 0.31993804683708 0.87352963059948 15.999 > 113 119 O 0.43006195316292 0.81993804683708 0.87352963059948 15.999 > 113 120 O 0.93006195316292 0.81993804683708 0.87352963059948 15.999 > 113 121 O 0.06993804683708 0.18006195316292 0.37352963059948 15.999 > 121 122 O 0.56993804683708 0.18006195316292 0.37352963059948 15.999 > 121 123 O 0.06993804683708 0.68006195316292 0.37352963059948 15.999 > 121 124 O 0.56993804683708 0.68006195316292 0.37352963059948 15.999 > 121 125 O 0.06993804683708 0.18006195316292 0.87352963059948 15.999 > 121 126 O 0.56993804683708 0.18006195316292 0.87352963059948 15.999 > 121 127 O 0.06993804683708 0.68006195316292 0.87352963059948 15.999 > 121 128 O 0.56993804683708 0.68006195316292 0.87352963059948 15.999 > 121 129 O 0.18006195316292 0.43006195316292 0.37352963059948 15.999 > 129 130 O 0.68006195316292 0.43006195316292 0.37352963059948 15.999 > 129 131 O 0.18006195316292 0.93006195316292 0.37352963059948 15.999 > 129 132 O 0.68006195316292 0.93006195316292 0.37352963059948 15.999 > 129 133 O 0.18006195316292 0.43006195316292 0.87352963059948 15.999 > 129 134 O 0.68006195316292 0.43006195316292 0.87352963059948 15.999 > 129 135 O 0.18006195316292 0.93006195316292 0.87352963059948 15.999 > 129 136 O 0.68006195316292 0.93006195316292 0.87352963059948 15.999 > 129 137 O 0.31993804683708 0.06993804683708 0.12647036940052 15.999 > 137 138 O 0.81993804683708 0.06993804683708 0.12647036940052 15.999 > 137 139 O 0.31993804683708 0.56993804683708 0.12647036940052 15.999 > 137 140 O 0.81993804683708 0.56993804683708 0.12647036940052 15.999 > 137 141 O 0.31993804683708 0.06993804683708 0.62647036940052 15.999 > 137 142 O 0.81993804683708 0.06993804683708 0.62647036940052 15.999 > 137 143 O 0.31993804683708 0.56993804683708 0.62647036940052 15.999 > 137 144 O 0.81993804683708 0.56993804683708 0.62647036940052 15.999 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.6520264 0.0000000 0.0000000 0.0000000 5.6520264 0.0000000 0.0000000 0.0000000 6.1149007 -------------------------- Born effective charges -------------------------- 1 Ba 3.0372383 -0.0860133 0.0000000 0.0860133 3.0372383 0.0000000 0.0000000 -0.0000000 2.6638449 2 Ba 3.0372383 0.0860133 0.0000000 -0.0860133 3.0372383 0.0000000 0.0000000 -0.0000000 2.6638449 3 Nd 4.3628420 0.5597691 0.0000000 0.5597691 4.3628420 0.0000000 0.0000000 -0.0000000 4.3836085 4 Nd 4.3628420 -0.5597691 0.0000000 -0.5597691 4.3628420 0.0000000 0.0000000 -0.0000000 4.3836085 5 Nd 4.3628420 -0.5597691 0.0000000 -0.5597691 4.3628420 0.0000000 0.0000000 -0.0000000 4.3836085 6 Nd 4.3628420 0.5597691 0.0000000 0.5597691 4.3628420 0.0000000 0.0000000 -0.0000000 4.3836085 7 Pt -0.1213940 1.2682109 0.0000000 1.2682109 -0.1213940 0.0000000 0.0000000 -0.0000000 2.0719916 8 Pt -0.1213940 -1.2682109 0.0000000 -1.2682109 -0.1213940 0.0000000 0.0000000 -0.0000000 2.0719916 9 O -3.0359352 0.3682338 0.0000000 -0.3682338 -3.0359352 0.0000000 0.0000000 -0.0000000 -2.2094703 10 O -2.1513983 0.4242187 -0.4656611 0.4242187 -2.1513983 0.4656611 -0.6899223 0.6899223 -2.8233958 11 O -2.1513983 0.4242187 0.4656611 0.4242187 -2.1513983 -0.4656611 0.6899223 -0.6899223 -2.8233958 12 O -2.1513983 -0.4242187 0.4656611 -0.4242187 -2.1513983 0.4656611 0.6899223 0.6899223 -2.8233958 13 O -2.1513983 -0.4242187 0.4656611 -0.4242187 -2.1513983 0.4656611 0.6899223 0.6899223 -2.8233958 14 O -3.0359352 -0.3682338 0.0000000 0.3682338 -3.0359352 0.0000000 0.0000000 -0.0000000 -2.2094703 15 O -2.1513983 0.4242187 -0.4656611 0.4242187 -2.1513983 0.4656611 -0.6899223 0.6899223 -2.8233958 16 O -2.1513983 0.4242187 0.4656611 0.4242187 -2.1513983 -0.4656611 0.6899223 -0.6899223 -2.8233958 17 O -2.1513983 -0.4242187 -0.4656611 -0.4242187 -2.1513983 -0.4656611 -0.6899223 -0.6899223 -2.8233958 18 O -2.1513983 -0.4242187 -0.4656611 -0.4242187 -2.1513983 -0.4656611 -0.6899223 -0.6899223 -2.8233958 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (xzz) 0.00000004 (xzz) 0.00000004 (xzz) 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 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.64, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 4.042 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.797 ( 0.000 0.000 0.000) 0.000 5.056 ( 0.000 0.000 0.000) 0.000 5.234 ( 0.000 0.000 0.000) 0.000 5.234 ( 0.000 0.000 0.000) 0.000 5.395 ( 0.000 0.000 0.000) 0.000 5.395 ( 0.000 0.000 0.000) 0.000 5.402 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 7.013 ( 0.000 0.000 0.000) 0.000 7.013 ( 0.000 0.000 0.000) 0.000 7.055 ( 0.000 0.000 0.000) 0.000 7.409 ( 0.000 0.000 0.000) 0.000 7.506 ( 0.000 0.000 0.000) 0.000 8.110 ( 0.000 0.000 0.000) 0.000 9.393 ( 0.000 0.000 0.000) 0.000 9.393 ( 0.000 0.000 0.000) 0.000 9.594 ( 0.000 0.000 0.000) 0.000 9.594 ( 0.000 0.000 0.000) 0.000 10.134 ( 0.000 0.000 0.000) 0.000 10.210 ( 0.000 0.000 0.000) 0.000 10.338 ( 0.000 0.000 0.000) 0.000 10.418 ( 0.000 0.000 0.000) 0.000 10.806 ( 0.000 0.000 0.000) 0.000 12.369 ( 0.000 0.000 0.000) 0.000 12.369 ( 0.000 0.000 0.000) 0.000 17.819 ( 0.000 0.000 0.000) 0.000 18.143 ( 0.000 0.000 0.000) 0.000 19.588 ( 0.000 0.000 0.000) 0.000 19.588 ( 0.000 0.000 0.000) 0.000 19.921 ( 0.000 0.000 0.000) 0.000 19.921 ( 0.000 0.000 0.000) 0.000 21.224 ( 0.000 0.000 0.000) 0.000 21.482 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 23.919 0.000 0.000) 23.919 0.611 ( 28.205 0.000 0.000) 28.205 1.013 ( 46.275 0.000 0.000) 46.275 2.346 ( -4.799 0.000 0.000) 4.799 2.367 ( -6.033 0.000 0.000) 6.033 2.420 ( 2.033 0.000 0.000) 2.033 2.521 ( 5.700 0.000 0.000) 5.700 2.608 ( 3.865 0.000 0.000) 3.865 2.693 ( 2.871 0.000 0.000) 2.871 2.895 ( 11.910 0.000 0.000) 11.910 3.081 ( -0.567 0.000 0.000) 0.567 3.173 ( -9.630 0.000 0.000) 9.630 3.332 ( -0.893 0.000 0.000) 0.893 3.464 ( -4.108 0.000 0.000) 4.108 3.579 ( -0.593 0.000 0.000) 0.593 4.130 ( -3.651 0.000 0.000) 3.651 4.145 ( 7.606 0.000 0.000) 7.606 4.302 ( 16.336 0.000 0.000) 16.336 4.488 ( -14.257 0.000 0.000) 14.257 4.630 ( -4.761 0.000 0.000) 4.761 4.929 ( -9.895 0.000 0.000) 9.895 5.190 ( -6.156 0.000 0.000) 6.156 5.268 ( -9.028 0.000 0.000) 9.028 5.392 ( -3.400 0.000 0.000) 3.400 5.395 ( 0.358 0.000 0.000) 0.358 5.514 ( 16.579 0.000 0.000) 16.579 6.444 ( -6.206 0.000 0.000) 6.206 6.618 ( -13.101 0.000 0.000) 13.101 6.677 ( -20.088 0.000 0.000) 20.088 7.004 ( -0.675 0.000 0.000) 0.675 7.010 ( -4.317 0.000 0.000) 4.317 7.392 ( -3.270 0.000 0.000) 3.270 7.904 ( 27.205 0.000 0.000) 27.205 8.137 ( 2.253 0.000 0.000) 2.253 8.313 ( -0.480 0.000 0.000) 0.480 9.480 ( 6.763 0.000 0.000) 6.763 9.551 ( 6.735 0.000 0.000) 6.735 9.696 ( 9.203 0.000 0.000) 9.203 10.066 ( -6.512 0.000 0.000) 6.512 10.240 ( 2.606 0.000 0.000) 2.606 10.352 ( 1.174 0.000 0.000) 1.174 10.357 ( -5.493 0.000 0.000) 5.493 10.822 ( 2.230 0.000 0.000) 2.230 11.971 ( -0.952 0.000 0.000) 0.952 12.357 ( -1.158 0.000 0.000) 1.158 12.404 ( -4.830 0.000 0.000) 4.830 17.833 ( 1.392 0.000 0.000) 1.392 18.126 ( -1.517 0.000 0.000) 1.517 19.639 ( 4.715 0.000 0.000) 4.715 19.921 ( -0.008 0.000 0.000) 0.008 19.921 ( -0.008 0.000 0.000) 0.008 20.594 ( -5.730 0.000 0.000) 5.730 21.246 ( 1.843 0.000 0.000) 1.843 21.470 ( -1.128 0.000 0.000) 1.128 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 22.202 0.000 0.000) 22.202 1.183 ( 25.295 0.000 0.000) 25.295 1.913 ( 35.768 0.000 0.000) 35.768 2.177 ( -11.471 0.000 0.000) 11.471 2.244 ( -5.034 0.000 0.000) 5.034 2.483 ( 3.825 0.000 0.000) 3.825 2.659 ( 6.281 0.000 0.000) 6.281 2.720 ( 7.240 0.000 0.000) 7.240 2.782 ( 5.072 0.000 0.000) 5.072 2.922 ( -11.600 0.000 0.000) 11.600 3.064 ( -0.857 0.000 0.000) 0.857 3.099 ( 2.456 0.000 0.000) 2.456 3.383 ( 9.602 0.000 0.000) 9.602 3.456 ( 1.727 0.000 0.000) 1.727 3.564 ( -0.835 0.000 0.000) 0.835 4.019 ( -6.558 0.000 0.000) 6.558 4.171 ( -12.662 0.000 0.000) 12.662 4.359 ( 11.822 0.000 0.000) 11.822 4.560 ( -3.082 0.000 0.000) 3.082 4.626 ( 12.847 0.000 0.000) 12.847 4.699 ( -10.823 0.000 0.000) 10.823 4.930 ( -18.020 0.000 0.000) 18.020 5.043 ( -11.253 0.000 0.000) 11.253 5.265 ( -8.274 0.000 0.000) 8.274 5.445 ( 5.441 0.000 0.000) 5.441 5.814 ( 9.597 0.000 0.000) 9.597 6.283 ( -17.021 0.000 0.000) 17.021 6.311 ( -14.271 0.000 0.000) 14.271 6.349 ( -0.021 0.000 0.000) 0.021 6.881 ( -7.539 0.000 0.000) 7.539 7.001 ( 0.845 0.000 0.000) 0.845 7.292 ( -5.805 0.000 0.000) 5.805 8.191 ( 2.626 0.000 0.000) 2.626 8.298 ( -0.873 0.000 0.000) 0.873 8.497 ( 27.688 0.000 0.000) 27.688 9.640 ( 8.093 0.000 0.000) 8.093 9.720 ( 8.296 0.000 0.000) 8.296 9.858 ( -12.999 0.000 0.000) 12.999 9.899 ( 7.228 0.000 0.000) 7.228 10.203 ( -8.484 0.000 0.000) 8.484 10.308 ( 3.401 0.000 0.000) 3.401 10.380 ( 1.234 0.000 0.000) 1.234 10.955 ( 11.454 0.000 0.000) 11.454 11.917 ( -5.456 0.000 0.000) 5.456 12.277 ( -5.813 0.000 0.000) 5.813 12.319 ( -2.399 0.000 0.000) 2.399 17.876 ( 2.588 0.000 0.000) 2.588 18.080 ( -2.756 0.000 0.000) 2.756 19.781 ( 8.401 0.000 0.000) 8.401 19.921 ( -0.009 0.000 0.000) 0.009 19.921 ( -0.009 0.000 0.000) 0.009 20.431 ( -9.301 0.000 0.000) 9.301 21.292 ( 2.387 0.000 0.000) 2.387 21.437 ( -1.897 0.000 0.000) 1.897 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 20.327 0.000 0.000) 20.327 1.667 ( 19.865 0.000 0.000) 19.865 1.864 ( -17.429 0.000 0.000) 17.429 2.010 ( -12.239 0.000 0.000) 12.239 2.550 ( 17.306 0.000 0.000) 17.306 2.581 ( 5.416 0.000 0.000) 5.416 2.718 ( -7.716 0.000 0.000) 7.716 2.736 ( -1.245 0.000 0.000) 1.245 2.881 ( 4.950 0.000 0.000) 4.950 2.916 ( 9.365 0.000 0.000) 9.365 3.026 ( -5.629 0.000 0.000) 5.629 3.052 ( -1.153 0.000 0.000) 1.153 3.503 ( 2.243 0.000 0.000) 2.243 3.541 ( -1.366 0.000 0.000) 1.366 3.675 ( 12.823 0.000 0.000) 12.823 3.864 ( -7.619 0.000 0.000) 7.619 4.055 ( 5.595 0.000 0.000) 5.595 4.414 ( -21.053 0.000 0.000) 21.053 4.510 ( -0.844 0.000 0.000) 0.844 4.568 ( -8.241 0.000 0.000) 8.241 4.610 ( 10.950 0.000 0.000) 10.950 4.819 ( -9.661 0.000 0.000) 9.661 4.846 ( 9.182 0.000 0.000) 9.182 5.059 ( -10.598 0.000 0.000) 10.598 5.643 ( 12.624 0.000 0.000) 12.624 5.924 ( 3.608 0.000 0.000) 3.608 5.944 ( -15.146 0.000 0.000) 15.146 6.055 ( -9.288 0.000 0.000) 9.288 6.479 ( 10.101 0.000 0.000) 10.101 6.697 ( -9.704 0.000 0.000) 9.704 7.051 ( 3.924 0.000 0.000) 3.924 7.161 ( -6.097 0.000 0.000) 6.097 8.241 ( 1.989 0.000 0.000) 1.989 8.276 ( -1.299 0.000 0.000) 1.299 9.053 ( 24.320 0.000 0.000) 24.320 9.516 ( -19.120 0.000 0.000) 19.120 9.820 ( 8.806 0.000 0.000) 8.806 9.875 ( 5.787 0.000 0.000) 5.787 9.957 ( -1.200 0.000 0.000) 1.200 10.014 ( -9.045 0.000 0.000) 9.045 10.369 ( 2.160 0.000 0.000) 2.160 10.394 ( -0.130 0.000 0.000) 0.130 11.297 ( 19.117 0.000 0.000) 19.117 11.687 ( -15.944 0.000 0.000) 15.944 12.218 ( 0.390 0.000 0.000) 0.390 12.260 ( -2.824 0.000 0.000) 2.824 17.940 ( 3.345 0.000 0.000) 3.345 18.013 ( -3.423 0.000 0.000) 3.423 19.921 ( -0.004 0.000 0.000) 0.004 19.921 ( -0.004 0.000 0.000) 0.004 19.985 ( 10.490 0.000 0.000) 10.490 20.214 ( -10.812 0.000 0.000) 10.812 21.343 ( 2.372 0.000 0.000) 2.372 21.392 ( -2.244 0.000 0.000) 2.244 ======================= Grid point 8 (5/50) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 16.210 16.210 0.000) 22.924 0.729 ( 17.122 17.122 0.000) 24.215 1.460 ( 30.819 30.819 0.000) 43.585 2.306 ( -3.986 -3.986 0.000) 5.638 2.342 ( -2.393 -2.393 0.000) 3.384 2.436 ( 1.499 1.499 0.000) 2.120 2.540 ( 0.355 0.355 0.000) 0.502 2.569 ( 3.208 3.208 0.000) 4.536 2.858 ( 4.967 4.967 0.000) 7.024 2.897 ( 7.432 7.432 0.000) 10.510 3.118 ( -6.730 -6.730 0.000) 9.518 3.140 ( 3.643 3.643 0.000) 5.152 3.291 ( -2.595 -2.595 0.000) 3.670 3.438 ( -3.569 -3.569 0.000) 5.047 3.499 ( -0.789 -0.789 0.000) 1.116 4.110 ( -2.770 -2.770 0.000) 3.918 4.319 ( -11.992 -11.992 0.000) 16.959 4.345 ( 9.047 9.047 0.000) 12.794 4.347 ( 9.438 9.438 0.000) 13.348 4.662 ( 0.622 0.622 0.000) 0.879 4.840 ( -8.007 -8.007 0.000) 11.323 5.188 ( -7.202 -7.202 0.000) 10.185 5.246 ( -1.901 -1.901 0.000) 2.688 5.354 ( -3.730 -3.730 0.000) 5.276 5.381 ( -0.652 -0.652 0.000) 0.922 5.589 ( 8.274 8.274 0.000) 11.701 5.921 ( -19.396 -19.396 0.000) 27.430 6.454 ( -16.867 -16.867 0.000) 23.854 6.626 ( -13.610 -13.610 0.000) 19.247 6.917 ( -5.911 -5.911 0.000) 8.360 6.960 ( 0.882 0.882 0.000) 1.247 7.626 ( 7.510 7.510 0.000) 10.621 7.993 ( 13.846 13.846 0.000) 19.582 8.239 ( 7.244 7.244 0.000) 10.245 8.507 ( 7.797 7.797 0.000) 11.026 9.521 ( 5.521 5.521 0.000) 7.808 9.607 ( 5.299 5.299 0.000) 7.493 9.825 ( 8.916 8.916 0.000) 12.609 9.999 ( -6.336 -6.336 0.000) 8.960 10.260 ( 1.847 1.847 0.000) 2.612 10.301 ( -5.023 -5.023 0.000) 7.103 10.361 ( 0.777 0.777 0.000) 1.099 10.599 ( -7.732 -7.732 0.000) 10.934 12.123 ( -11.300 -11.300 0.000) 15.981 12.249 ( 10.937 10.937 0.000) 15.467 12.528 ( 3.640 3.640 0.000) 5.147 17.848 ( 1.368 1.368 0.000) 1.934 18.113 ( -1.237 -1.237 0.000) 1.749 19.608 ( 0.795 0.795 0.000) 1.124 19.918 ( -0.154 -0.154 0.000) 0.218 19.923 ( 0.029 0.029 0.000) 0.040 20.531 ( -6.239 -6.239 0.000) 8.823 21.272 ( 2.221 2.221 0.000) 3.141 21.485 ( 0.128 0.128 0.000) 0.182 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 19.216 9.006 0.000) 21.222 1.213 ( 24.999 5.107 0.000) 25.515 2.096 ( 24.130 14.206 0.000) 28.001 2.163 ( -9.832 -1.457 0.000) 9.939 2.273 ( -1.812 2.381 0.000) 2.992 2.485 ( 3.082 0.234 0.000) 3.091 2.587 ( 3.554 -4.055 0.000) 5.392 2.677 ( 5.849 -0.461 0.000) 5.867 2.902 ( -11.254 -2.263 0.000) 11.480 2.932 ( 3.924 4.402 0.000) 5.897 3.075 ( 5.592 6.380 0.000) 8.483 3.142 ( -5.724 1.918 0.000) 6.037 3.376 ( 12.997 -0.119 0.000) 12.998 3.427 ( 2.062 -4.305 0.000) 4.773 3.511 ( 0.838 -1.447 0.000) 1.672 4.008 ( -6.377 -1.650 0.000) 6.587 4.104 ( -6.207 -3.547 0.000) 7.149 4.468 ( 6.984 8.607 0.000) 11.084 4.587 ( -7.470 1.735 0.000) 7.669 4.639 ( 12.063 1.234 0.000) 12.126 4.656 ( -8.020 -4.111 0.000) 9.012 4.992 ( -10.347 -4.896 0.000) 11.447 5.046 ( -16.158 7.125 0.000) 17.659 5.234 ( -7.351 -2.589 0.000) 7.793 5.402 ( 3.555 -3.410 0.000) 4.926 5.562 ( -5.209 -23.528 0.000) 24.098 5.944 ( 11.403 -13.954 0.000) 18.021 6.100 ( -15.547 -13.933 0.000) 20.877 6.257 ( -15.877 -16.095 0.000) 22.608 6.772 ( -7.959 -8.096 0.000) 11.353 7.037 ( 5.893 6.389 0.000) 8.692 7.589 ( -6.940 20.463 0.000) 21.608 8.379 ( 5.583 13.629 0.000) 14.728 8.468 ( 25.854 -2.056 0.000) 25.936 8.570 ( -0.273 18.800 0.000) 18.802 9.679 ( 7.690 4.056 0.000) 8.694 9.750 ( 7.655 2.029 0.000) 7.919 9.796 ( -12.830 -5.962 0.000) 14.148 9.978 ( 3.630 7.377 0.000) 8.221 10.162 ( -7.572 -3.656 0.000) 8.409 10.310 ( 2.636 0.306 0.000) 2.653 10.378 ( 0.720 -0.136 0.000) 0.732 10.636 ( 11.296 -20.014 0.000) 22.981 11.824 ( -16.043 -14.183 0.000) 21.414 12.421 ( 5.409 18.778 0.000) 19.542 12.563 ( 0.263 12.476 0.000) 12.478 17.890 ( 2.489 1.245 0.000) 2.783 18.075 ( -2.333 -0.532 0.000) 2.393 19.698 ( 7.027 -5.314 0.000) 8.810 19.915 ( -0.046 -0.303 0.000) 0.306 19.922 ( -0.109 -0.071 0.000) 0.130 20.349 ( -10.244 -7.428 0.000) 12.653 21.326 ( 2.591 2.702 0.000) 3.743 21.467 ( -1.553 1.902 0.000) 2.456 ======================= Grid point 10 (7/50) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 18.653 5.024 0.000) 19.317 1.709 ( 20.617 4.216 0.000) 21.044 1.886 ( -15.849 1.926 0.000) 15.965 2.058 ( -12.076 4.387 0.000) 12.848 2.568 ( 4.870 -1.034 0.000) 4.978 2.588 ( 13.264 2.851 0.000) 13.567 2.688 ( 4.438 -5.201 0.000) 6.837 2.698 ( -7.662 -1.694 0.000) 7.847 2.754 ( 3.133 -3.537 0.000) 4.725 2.962 ( -10.534 -2.147 0.000) 10.751 3.039 ( 6.097 3.003 0.000) 6.796 3.133 ( -1.008 5.671 0.000) 5.760 3.482 ( 2.505 -2.894 0.000) 3.828 3.517 ( -0.590 -1.499 0.000) 1.611 3.668 ( 11.577 -1.021 0.000) 11.622 3.865 ( -7.646 -0.807 0.000) 7.688 4.150 ( 12.809 9.843 0.000) 16.154 4.445 ( -5.359 -1.996 0.000) 5.718 4.497 ( -5.734 -5.692 0.000) 8.079 4.617 ( -20.629 12.274 0.000) 24.004 4.621 ( 7.154 1.038 0.000) 7.229 4.784 ( -8.692 -3.154 0.000) 9.247 4.857 ( 9.261 1.100 0.000) 9.327 5.055 ( -9.229 -0.199 0.000) 9.231 5.550 ( 9.970 -7.425 0.000) 12.431 5.587 ( 7.074 -27.029 0.000) 27.939 5.798 ( -13.048 -11.182 0.000) 17.184 5.824 ( -14.184 -20.045 0.000) 24.556 6.319 ( 12.969 -11.434 0.000) 17.290 6.575 ( -10.705 -9.423 0.000) 14.261 7.199 ( 9.084 13.550 0.000) 16.313 7.404 ( -9.766 18.885 0.000) 21.261 8.476 ( 3.660 17.864 0.000) 18.235 8.538 ( -2.287 20.087 0.000) 20.217 9.003 ( 23.765 -4.636 0.000) 24.213 9.458 ( -18.866 -5.500 0.000) 19.651 9.831 ( 6.907 0.647 0.000) 6.938 9.898 ( 5.634 1.675 0.000) 5.877 9.972 ( -4.093 -0.605 0.000) 4.137 10.005 ( -5.848 2.008 0.000) 6.183 10.360 ( 1.850 -0.786 0.000) 2.010 10.384 ( -0.361 -0.876 0.000) 0.947 11.003 ( 20.699 -19.876 0.000) 28.697 11.442 ( -19.789 -17.980 0.000) 26.738 12.505 ( 2.850 21.496 0.000) 21.684 12.550 ( -1.418 18.626 0.000) 18.680 17.950 ( 3.107 0.906 0.000) 3.237 18.017 ( -3.040 0.280 0.000) 3.053 19.885 ( 10.200 -7.916 0.000) 12.912 19.916 ( 0.099 -0.339 0.000) 0.353 19.919 ( -0.166 -0.234 0.000) 0.287 20.117 ( -11.290 -8.355 0.000) 14.045 21.379 ( 2.381 2.776 0.000) 3.657 21.427 ( -2.147 2.548 0.000) 3.333 ======================= Grid point 16 (8/50) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 13.605 13.605 0.000) 19.240 1.452 ( 16.891 16.891 0.000) 23.888 2.099 ( -5.043 -5.043 0.000) 7.132 2.284 ( -0.653 -0.653 0.000) 0.923 2.422 ( 13.145 13.145 0.000) 18.590 2.499 ( 1.342 1.342 0.000) 1.898 2.549 ( -0.079 -0.079 0.000) 0.112 2.689 ( 2.018 2.018 0.000) 2.853 2.805 ( -6.753 -6.753 0.000) 9.550 2.964 ( 1.212 1.212 0.000) 1.714 3.103 ( -2.821 -2.821 0.000) 3.989 3.293 ( 3.281 3.281 0.000) 4.640 3.347 ( -1.041 -1.041 0.000) 1.472 3.413 ( 6.945 6.945 0.000) 9.822 3.507 ( -0.344 -0.344 0.000) 0.487 3.926 ( -6.081 -6.081 0.000) 8.600 4.147 ( 9.704 9.704 0.000) 13.723 4.444 ( -10.275 -10.275 0.000) 14.531 4.620 ( 2.823 2.823 0.000) 3.992 4.715 ( 7.841 7.841 0.000) 11.089 4.727 ( 2.387 2.387 0.000) 3.375 4.830 ( -17.850 -17.850 0.000) 25.244 4.848 ( -7.821 -7.821 0.000) 11.060 5.166 ( -3.907 -3.907 0.000) 5.526 5.284 ( -9.032 -9.032 0.000) 12.773 5.342 ( -1.139 -1.139 0.000) 1.610 5.800 ( 1.726 1.726 0.000) 2.441 5.802 ( -13.065 -13.065 0.000) 18.477 5.841 ( -18.580 -18.580 0.000) 26.276 6.580 ( -10.128 -10.128 0.000) 14.323 7.256 ( 13.157 13.157 0.000) 18.607 7.927 ( 6.040 6.040 0.000) 8.541 8.507 ( 9.894 9.894 0.000) 13.993 8.655 ( 11.604 11.604 0.000) 16.410 8.887 ( 9.282 9.282 0.000) 13.127 9.603 ( -12.133 -12.133 0.000) 17.159 9.785 ( 1.732 1.732 0.000) 2.449 9.814 ( 7.484 7.484 0.000) 10.584 10.051 ( -6.072 -6.072 0.000) 8.587 10.190 ( 7.181 7.181 0.000) 10.155 10.322 ( 0.785 0.785 0.000) 1.110 10.323 ( -4.031 -4.031 0.000) 5.701 10.373 ( -0.417 -0.417 0.000) 0.590 11.462 ( -18.852 -18.852 0.000) 26.660 12.755 ( 11.089 11.089 0.000) 15.682 12.801 ( 9.409 9.409 0.000) 13.306 17.926 ( 2.123 2.123 0.000) 3.002 18.056 ( -1.228 -1.228 0.000) 1.736 19.640 ( 0.565 0.565 0.000) 0.799 19.910 ( -0.197 -0.197 0.000) 0.278 19.918 ( -0.273 -0.273 0.000) 0.386 20.144 ( -11.111 -11.111 0.000) 15.713 21.386 ( 2.690 2.690 0.000) 3.805 21.489 ( -0.021 -0.021 0.000) 0.030 ======================= Grid point 17 (9/50) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 14.193 8.091 0.000) 16.338 1.860 ( 19.258 10.140 0.000) 21.764 1.932 ( -10.794 1.799 0.000) 10.943 2.180 ( -9.813 6.290 0.000) 11.656 2.549 ( 3.488 -0.479 0.000) 3.521 2.563 ( 2.344 -3.163 0.000) 3.937 2.610 ( 0.803 -3.750 0.000) 3.835 2.654 ( -6.468 -2.307 0.000) 6.867 2.773 ( 7.920 5.803 0.000) 9.818 2.960 ( -6.743 1.887 0.000) 7.002 3.075 ( 5.379 0.618 0.000) 5.415 3.222 ( -6.569 1.753 0.000) 6.799 3.387 ( 3.913 -4.911 0.000) 6.279 3.471 ( -3.183 -3.398 0.000) 4.656 3.612 ( 8.952 -5.192 0.000) 10.349 3.782 ( -7.240 -7.894 0.000) 10.712 4.270 ( -2.554 -8.117 0.000) 8.509 4.387 ( -13.278 -4.491 0.000) 14.017 4.493 ( 19.343 15.733 0.000) 24.933 4.645 ( 1.093 0.884 0.000) 1.406 4.704 ( -4.938 -3.658 0.000) 6.146 4.887 ( -11.419 6.692 0.000) 13.236 4.899 ( 8.345 3.102 0.000) 8.903 5.057 ( -6.404 0.501 0.000) 6.424 5.058 ( 6.819 -15.525 0.000) 16.957 5.389 ( 5.563 -6.764 0.000) 8.758 5.404 ( -19.714 -12.529 0.000) 23.358 5.558 ( -9.937 -10.469 0.000) 14.434 6.042 ( 14.338 -14.558 0.000) 20.433 6.337 ( -12.841 -12.988 0.000) 18.265 7.557 ( 14.455 18.603 0.000) 23.559 7.836 ( -10.838 19.542 0.000) 22.346 8.862 ( 7.628 16.992 0.000) 18.626 8.872 ( 20.450 -6.853 0.000) 21.567 8.963 ( -1.348 17.637 0.000) 17.688 9.285 ( -17.662 -10.670 0.000) 20.634 9.818 ( 2.374 -1.564 0.000) 2.843 9.907 ( -5.815 -2.928 0.000) 6.511 9.983 ( 6.924 4.771 0.000) 8.409 10.112 ( -5.476 6.595 0.000) 8.572 10.341 ( 0.967 -0.835 0.000) 1.277 10.360 ( -0.767 -1.218 0.000) 1.440 10.608 ( 19.451 -16.189 0.000) 25.306 11.040 ( -20.564 -19.086 0.000) 28.057 12.911 ( 4.129 15.054 0.000) 15.610 12.930 ( 2.511 15.781 0.000) 15.979 17.975 ( 2.366 1.349 0.000) 2.724 18.022 ( -1.966 0.150 0.000) 1.972 19.721 ( 6.733 -6.203 0.000) 9.155 19.908 ( 0.063 -0.348 0.000) 0.354 19.908 ( -10.461 -10.113 0.000) 14.550 19.912 ( -0.274 -0.382 0.000) 0.470 21.436 ( 2.005 2.265 0.000) 3.025 21.472 ( -1.363 1.373 0.000) 1.935 ======================= Grid point 24 (10/50) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 7.166 7.166 0.000) 10.134 1.933 ( -2.245 -2.245 0.000) 3.176 2.115 ( 12.165 12.165 0.000) 17.204 2.263 ( -0.426 -0.426 0.000) 0.603 2.528 ( -0.492 -0.492 0.000) 0.695 2.547 ( -1.743 -1.743 0.000) 2.465 2.558 ( 1.426 1.426 0.000) 2.016 2.603 ( -2.478 -2.478 0.000) 3.505 2.918 ( 6.979 6.979 0.000) 9.869 3.028 ( 1.840 1.840 0.000) 2.602 3.060 ( 0.347 0.347 0.000) 0.491 3.186 ( -5.476 -5.476 0.000) 7.744 3.323 ( -0.234 -0.234 0.000) 0.331 3.378 ( -4.560 -4.560 0.000) 6.449 3.463 ( -4.573 -4.573 0.000) 6.467 3.548 ( -11.309 -11.309 0.000) 15.993 4.175 ( 1.315 1.315 0.000) 1.859 4.272 ( -6.107 -6.107 0.000) 8.637 4.649 ( -0.304 -0.304 0.000) 0.430 4.652 ( -1.069 -1.069 0.000) 1.512 4.698 ( 4.118 4.118 0.000) 5.824 4.846 ( -9.418 -9.418 0.000) 13.319 4.986 ( 4.597 4.597 0.000) 6.501 5.059 ( -1.377 -1.377 0.000) 1.947 5.069 ( 18.034 18.034 0.000) 25.504 5.299 ( -0.638 -0.638 0.000) 0.902 5.372 ( -6.729 -6.729 0.000) 9.516 5.384 ( -3.704 -3.704 0.000) 5.238 5.802 ( -0.596 -0.596 0.000) 0.843 6.032 ( -15.174 -15.174 0.000) 21.460 7.932 ( 15.321 15.321 0.000) 21.667 8.107 ( 2.229 2.229 0.000) 3.152 8.803 ( 3.707 3.707 0.000) 5.242 9.021 ( -13.418 -13.418 0.000) 18.976 9.158 ( 9.883 9.883 0.000) 13.976 9.218 ( 5.136 5.136 0.000) 7.264 9.793 ( -0.126 -0.126 0.000) 0.178 9.833 ( -3.520 -3.520 0.000) 4.978 10.106 ( 6.469 6.469 0.000) 9.148 10.231 ( -1.109 -1.109 0.000) 1.568 10.330 ( -0.119 -0.119 0.000) 0.168 10.338 ( -0.788 -0.788 0.000) 1.115 10.395 ( 2.402 2.402 0.000) 3.397 10.654 ( -16.727 -16.727 0.000) 23.656 13.140 ( 6.050 6.050 0.000) 8.555 13.154 ( 4.920 4.920 0.000) 6.959 18.003 ( 1.122 1.122 0.000) 1.586 18.020 ( -0.447 -0.447 0.000) 0.633 19.654 ( 0.112 0.112 0.000) 0.159 19.726 ( -6.450 -6.450 0.000) 9.122 19.903 ( -0.089 -0.089 0.000) 0.126 19.905 ( -0.242 -0.242 0.000) 0.342 21.471 ( 1.092 1.092 0.000) 1.545 21.484 ( -0.119 -0.119 0.000) 0.168 ======================= Grid point 49 (11/50) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 0.000 0.000 25.240) 25.240 0.542 ( 0.000 0.000 25.240) 25.240 1.144 ( -0.000 -0.000 52.207) 52.207 2.337 ( 0.000 0.000 -5.240) 5.240 2.430 ( 0.000 0.000 -2.499) 2.499 2.430 ( 0.000 0.000 -2.499) 2.499 2.527 ( 0.000 0.000 0.052) 0.052 2.650 ( 0.000 0.000 -1.194) 1.194 2.650 ( -0.000 0.000 -1.194) 1.194 3.030 ( 0.000 0.000 -4.261) 4.261 3.030 ( -0.000 -0.000 -4.261) 4.261 3.308 ( 0.000 0.000 1.996) 1.996 3.318 ( 0.000 0.000 4.921) 4.921 3.617 ( -0.000 -0.000 0.727) 0.727 3.617 ( -0.000 -0.000 0.727) 0.727 3.784 ( 0.000 0.000 -20.289) 20.289 4.116 ( -0.000 -0.000 3.051) 3.051 4.139 ( 0.000 0.000 -0.643) 0.643 4.139 ( -0.000 -0.000 -0.643) 0.643 4.790 ( -0.000 -0.000 -0.635) 0.635 5.172 ( -0.000 -0.000 -4.669) 4.669 5.172 ( 0.000 0.000 -4.669) 4.669 5.212 ( -0.000 -0.000 11.197) 11.197 5.565 ( 0.000 0.000 12.697) 12.697 5.565 ( 0.000 0.000 12.697) 12.697 5.589 ( 0.000 0.000 0.400) 0.400 6.362 ( 0.000 0.000 -20.311) 20.311 6.362 ( 0.000 0.000 -20.311) 20.311 6.362 ( 0.000 0.000 -13.062) 13.062 7.036 ( 0.000 0.000 -1.596) 1.596 7.460 ( 0.000 0.000 24.256) 24.256 7.460 ( 0.000 0.000 24.256) 24.256 7.514 ( 0.000 0.000 8.133) 8.133 8.164 ( 0.000 0.000 4.586) 4.586 8.290 ( 0.000 0.000 -7.891) 7.891 9.307 ( -0.000 -0.000 -7.995) 7.995 9.307 ( 0.000 0.000 -7.995) 7.995 9.624 ( 0.000 0.000 2.630) 2.630 9.624 ( 0.000 0.000 2.630) 2.630 9.977 ( 0.000 0.000 -16.955) 16.955 10.202 ( 0.000 0.000 6.149) 6.149 10.489 ( 0.000 0.000 6.066) 6.066 11.012 ( 0.000 0.000 14.371) 14.371 11.628 ( 0.000 0.000 -1.537) 1.537 12.389 ( 0.000 0.000 1.923) 1.923 12.389 ( 0.000 0.000 1.923) 1.923 17.971 ( -0.000 -0.000 14.054) 14.054 19.141 ( 0.000 0.000 -27.884) 27.884 19.141 ( 0.000 0.000 -27.884) 27.884 20.251 ( 0.000 -0.000 17.353) 17.353 20.251 ( 0.000 0.000 17.353) 17.353 20.847 ( 0.000 0.000 -0.836) 0.836 21.227 ( 0.000 0.000 0.247) 0.247 21.393 ( -0.000 -0.000 -8.380) 8.380 ======================= Grid point 50 (12/50) ======================= q-point: ( 0.14 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 20.157 0.000 15.677) 25.536 0.851 ( 18.894 0.000 19.367) 27.056 1.440 ( 26.736 0.000 35.755) 44.646 2.279 ( -4.841 0.000 -5.627) 7.423 2.351 ( -4.790 0.000 -0.969) 4.887 2.507 ( 6.003 0.000 -1.839) 6.279 2.524 ( -0.757 0.000 2.903) 3.000 2.672 ( 2.149 0.000 -1.852) 2.837 2.687 ( -2.149 0.000 5.880) 6.260 2.891 ( 6.698 0.000 0.325) 6.706 3.011 ( -2.127 0.000 -4.964) 5.400 3.217 ( -0.726 0.000 -5.763) 5.808 3.244 ( -7.696 0.000 5.173) 9.273 3.491 ( -2.855 0.000 0.331) 2.874 3.690 ( 0.662 0.000 4.999) 5.043 3.969 ( 10.546 0.000 -14.594) 18.006 4.092 ( -3.002 0.000 -2.086) 3.656 4.284 ( 12.739 0.000 1.701) 12.852 4.350 ( 5.990 0.000 -11.973) 13.387 4.492 ( -18.403 0.000 -3.135) 18.668 5.017 ( -10.234 0.000 3.017) 10.670 5.213 ( -4.666 0.000 4.008) 6.151 5.356 ( -7.150 0.000 4.692) 8.552 5.473 ( 17.576 0.000 -0.717) 17.591 5.561 ( 0.128 0.000 12.850) 12.851 5.617 ( -4.882 0.000 15.090) 15.860 6.256 ( -5.896 0.000 -12.631) 13.939 6.336 ( -1.953 0.000 -16.129) 16.247 6.854 ( -6.187 0.000 -5.671) 8.393 6.981 ( -4.876 0.000 -1.571) 5.123 7.244 ( 13.400 0.000 -8.544) 15.892 7.326 ( -10.669 0.000 20.159) 22.808 7.553 ( 4.986 0.000 0.905) 5.068 8.210 ( 3.262 0.000 5.876) 6.721 8.495 ( 9.497 0.000 3.327) 10.063 9.390 ( 6.472 0.000 -8.472) 10.662 9.419 ( 6.662 0.000 -12.201) 13.901 9.701 ( 6.306 0.000 -0.279) 6.312 10.006 ( 23.593 0.000 -11.896) 26.422 10.010 ( 3.247 0.000 -14.791) 15.144 10.140 ( -5.152 0.000 6.069) 7.961 10.437 ( -4.510 0.000 6.487) 7.901 11.038 ( 2.790 0.000 15.032) 15.289 11.649 ( 2.256 0.000 -12.131) 12.339 12.337 ( -5.313 0.000 0.550) 5.341 12.360 ( -2.806 0.000 0.352) 2.828 17.993 ( 2.089 0.000 14.669) 14.817 18.937 ( -19.475 0.000 11.926) 22.837 19.168 ( 2.431 0.000 -28.599) 28.702 19.637 ( -21.526 0.000 4.150) 21.922 20.267 ( 1.545 0.000 17.342) 17.410 20.877 ( -3.361 0.000 10.334) 10.867 21.252 ( 1.851 0.000 0.521) 1.923 21.385 ( -0.690 0.000 -7.949) 7.979 ======================= Grid point 51 (13/50) ======================= q-point: ( 0.29 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 16.212 0.000 15.886) 22.698 1.265 ( 21.755 0.000 7.435) 22.991 2.092 ( 29.624 0.000 14.560) 33.009 2.135 ( -8.582 0.000 -3.207) 9.162 2.245 ( -5.561 0.000 0.496) 5.583 2.528 ( 2.036 0.000 5.050) 5.445 2.640 ( 5.427 0.000 -1.997) 5.783 2.731 ( 5.865 0.000 0.475) 5.884 2.743 ( 3.871 0.000 -3.284) 5.076 2.914 ( -6.597 0.000 -2.506) 7.057 3.040 ( 1.490 0.000 -3.644) 3.937 3.098 ( -4.018 0.000 4.695) 6.180 3.310 ( 11.504 0.000 -3.778) 12.108 3.497 ( 1.901 0.000 2.244) 2.941 3.694 ( 0.734 0.000 7.135) 7.173 3.998 ( -5.546 0.000 -0.999) 5.635 4.134 ( -13.780 0.000 -3.246) 14.158 4.212 ( 12.147 0.000 -11.001) 16.389 4.400 ( 0.622 0.000 -8.999) 9.020 4.570 ( 12.193 0.000 -0.983) 12.232 4.778 ( -11.811 0.000 2.505) 12.074 4.992 ( -14.750 0.000 5.197) 15.638 5.174 ( -10.840 0.000 5.750) 12.271 5.419 ( -11.956 0.000 14.557) 18.838 5.591 ( 2.974 0.000 11.850) 12.217 5.819 ( 10.580 0.000 1.540) 10.692 6.118 ( -3.487 0.000 -6.568) 7.437 6.305 ( -0.589 0.000 -2.268) 2.343 6.596 ( -8.169 0.000 10.506) 13.308 6.849 ( -7.119 0.000 -2.307) 7.483 7.090 ( -10.077 0.000 10.192) 14.333 7.233 ( -9.021 0.000 -3.391) 9.637 7.969 ( 19.805 0.000 -18.582) 27.157 8.270 ( 2.072 0.000 5.789) 6.148 8.712 ( 13.466 0.000 8.904) 16.144 9.526 ( 5.233 0.000 -10.065) 11.344 9.565 ( 6.834 0.000 -13.285) 14.940 9.799 ( 1.593 0.000 -9.879) 10.006 9.937 ( -9.559 0.000 6.285) 11.441 10.209 ( 11.151 0.000 -4.145) 11.897 10.213 ( -5.869 0.000 1.853) 6.154 10.424 ( 6.062 0.000 3.924) 7.221 11.152 ( 8.591 0.000 14.559) 16.905 11.726 ( 4.524 0.000 -17.839) 18.404 12.162 ( -10.644 0.000 -2.092) 10.847 12.271 ( -5.565 0.000 -4.136) 6.934 18.059 ( 4.056 0.000 16.515) 17.006 18.549 ( -14.205 0.000 31.293) 34.366 19.235 ( 3.621 0.000 -30.339) 30.555 19.435 ( -3.840 0.000 -27.321) 27.590 20.321 ( 3.682 0.000 17.294) 17.682 20.749 ( -7.623 0.000 14.589) 16.461 21.289 ( 1.535 0.000 -0.456) 1.601 21.366 ( -1.073 0.000 -6.720) 6.805 ======================= Grid point 52 (14/50) ======================= q-point: ( 0.43 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 13.489 0.000 6.804) 15.108 1.649 ( 10.384 0.000 0.216) 10.386 1.952 ( -5.053 0.000 6.109) 7.928 2.078 ( -9.763 0.000 5.193) 11.058 2.545 ( 10.646 0.000 -1.138) 10.707 2.625 ( 7.306 0.000 4.722) 8.699 2.703 ( -5.002 0.000 -2.569) 5.623 2.714 ( -1.205 0.000 -1.177) 1.685 2.873 ( 2.030 0.000 -0.975) 2.252 2.878 ( 4.582 0.000 -3.650) 5.858 3.022 ( 0.220 0.000 1.807) 1.821 3.055 ( -0.996 0.000 2.036) 2.266 3.533 ( 4.617 0.000 -1.798) 4.955 3.541 ( 1.803 0.000 1.674) 2.460 3.770 ( 4.916 0.000 8.190) 9.552 3.868 ( -5.995 0.000 0.886) 6.060 4.014 ( 8.072 0.000 -3.655) 8.861 4.362 ( -10.954 0.000 -4.327) 11.777 4.434 ( 3.456 0.000 -4.380) 5.579 4.552 ( -5.769 0.000 0.482) 5.789 4.623 ( 1.324 0.000 0.780) 1.537 4.886 ( -15.348 0.000 3.804) 15.812 4.904 ( 9.802 0.000 4.094) 10.623 5.151 ( -12.526 0.000 7.291) 14.493 5.689 ( 5.960 0.000 7.651) 9.699 5.820 ( -5.702 0.000 3.768) 6.834 6.218 ( 7.065 0.000 8.502) 11.055 6.298 ( -1.019 0.000 15.542) 15.576 6.546 ( 3.284 0.000 8.931) 9.516 6.687 ( -8.092 0.000 -0.495) 8.107 6.955 ( -1.425 0.000 -5.681) 5.857 7.036 ( -7.990 0.000 -9.787) 12.634 8.227 ( 5.982 0.000 -5.069) 7.841 8.288 ( -0.593 0.000 2.804) 2.866 9.086 ( 19.967 0.000 1.933) 20.060 9.468 ( -13.457 0.000 -6.093) 14.772 9.696 ( 5.240 0.000 -14.069) 15.013 9.782 ( -2.815 0.000 -13.261) 13.556 9.850 ( 4.778 0.000 4.280) 6.415 10.024 ( -9.744 0.000 2.298) 10.012 10.422 ( 7.223 0.000 3.160) 7.884 10.498 ( 0.021 0.000 6.971) 6.972 11.413 ( 15.377 0.000 9.868) 18.271 11.725 ( -9.994 0.000 1.911) 10.175 12.005 ( 1.382 0.000 -15.628) 15.689 12.130 ( -7.298 0.000 -11.048) 13.241 18.165 ( 5.982 0.000 19.759) 20.645 18.317 ( -8.561 0.000 24.938) 26.366 19.311 ( 3.327 0.000 -31.984) 32.156 19.373 ( -2.636 0.000 -32.075) 32.183 20.426 ( 6.216 0.000 17.004) 18.104 20.579 ( -7.948 0.000 16.180) 18.026 21.317 ( 1.196 0.000 -2.607) 2.868 21.342 ( -1.144 0.000 -4.856) 4.989 ======================= Grid point 57 (15/50) ======================= q-point: ( 0.14 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 13.306 13.306 13.879) 23.382 1.033 ( 11.688 11.688 19.921) 25.886 1.720 ( 22.431 22.431 23.377) 39.406 2.226 ( -3.903 -3.903 -5.586) 7.853 2.361 ( -1.772 -1.772 0.355) 2.531 2.500 ( 2.844 2.844 0.544) 4.058 2.547 ( 0.777 0.777 0.320) 1.145 2.612 ( -1.620 -1.620 6.353) 6.754 2.840 ( 5.034 5.034 -1.650) 7.308 2.854 ( 4.580 4.580 -2.478) 6.935 3.070 ( 2.696 2.696 -5.800) 6.941 3.115 ( -3.559 -3.559 -1.156) 5.164 3.290 ( -1.703 -1.703 3.376) 4.147 3.441 ( -2.653 -2.653 -1.562) 4.064 3.618 ( -1.085 -1.085 7.027) 7.193 4.070 ( -0.296 -0.296 -5.951) 5.966 4.138 ( 6.667 6.667 -9.756) 13.567 4.299 ( -11.727 -11.727 -1.787) 16.680 4.367 ( 8.402 8.402 -0.733) 11.905 4.414 ( 1.615 1.615 -11.641) 11.863 4.966 ( -6.423 -6.423 6.745) 11.313 5.225 ( -2.804 -2.804 -1.040) 4.100 5.290 ( -5.345 -5.345 4.538) 8.817 5.534 ( 5.597 5.597 6.509) 10.249 5.539 ( -1.443 -1.443 11.209) 11.393 5.590 ( -0.722 -0.722 9.556) 9.610 5.898 ( -12.665 -12.665 -0.512) 17.918 6.494 ( -3.878 -3.878 -10.138) 11.526 6.703 ( -17.621 -17.621 14.809) 28.988 6.904 ( -5.738 -5.738 -0.661) 8.142 7.126 ( -6.857 -6.857 12.939) 16.170 7.508 ( 21.991 21.991 -29.401) 42.797 7.603 ( 0.895 0.895 -0.476) 1.352 8.331 ( 7.603 7.603 6.583) 12.608 8.646 ( 9.408 9.408 4.372) 14.005 9.432 ( 5.227 5.227 -8.213) 11.049 9.484 ( 4.839 4.839 -11.595) 13.464 9.862 ( 9.066 9.066 3.313) 13.242 9.909 ( 0.278 0.278 -20.014) 20.018 10.075 ( -5.724 -5.724 6.840) 10.597 10.161 ( 6.311 6.311 -8.470) 12.304 10.399 ( -2.648 -2.648 6.156) 7.205 10.934 ( -5.527 -5.527 17.486) 19.154 11.862 ( 13.697 13.697 -21.022) 28.586 12.138 ( -11.519 -11.519 1.451) 16.355 12.468 ( 3.257 3.257 -1.598) 4.875 18.015 ( 2.026 2.026 15.244) 15.511 18.791 ( -13.203 -13.203 30.073) 35.398 19.147 ( 0.211 0.211 -28.308) 28.310 19.503 ( -6.762 -6.762 -16.396) 18.981 20.256 ( 0.246 0.246 17.350) 17.353 20.828 ( -4.895 -4.895 12.844) 14.591 21.277 ( 1.902 1.902 0.319) 2.709 21.396 ( 0.365 0.365 -8.200) 8.216 ======================= Grid point 58 (16/50) ======================= q-point: ( 0.29 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 18.475 6.157 10.197) 21.982 1.317 ( 16.486 5.578 11.953) 21.113 2.112 ( -6.251 -1.302 -2.873) 7.001 2.217 ( 19.874 9.145 8.050) 23.311 2.283 ( -4.588 2.732 0.859) 5.408 2.534 ( 1.513 1.377 5.159) 5.550 2.625 ( 4.235 -2.243 3.006) 5.657 2.648 ( 5.105 -1.597 -2.779) 6.028 2.876 ( -1.383 3.550 -1.254) 4.011 2.952 ( -1.615 -0.127 1.273) 2.060 3.014 ( 2.769 7.221 -4.866) 9.138 3.169 ( -6.864 2.420 3.023) 7.881 3.290 ( 13.070 -1.460 -3.345) 13.570 3.468 ( 3.141 -2.706 1.442) 4.389 3.644 ( 3.228 -1.988 7.585) 8.479 3.992 ( -5.481 -1.504 -0.345) 5.694 4.068 ( -7.226 -3.891 -2.825) 8.680 4.271 ( 5.173 4.251 -11.958) 13.705 4.428 ( 1.061 2.023 -9.629) 9.896 4.601 ( 10.127 3.372 0.407) 10.682 4.787 ( -8.697 -2.706 5.027) 10.403 5.032 ( -14.714 1.830 -0.193) 14.829 5.140 ( -9.417 -1.789 6.098) 11.361 5.397 ( -12.313 -1.973 13.394) 18.301 5.509 ( 0.409 -5.664 10.582) 12.009 5.682 ( 0.715 -10.924 10.665) 15.284 5.907 ( 12.631 -10.236 -1.765) 16.353 6.263 ( -13.903 -10.621 8.086) 19.274 6.396 ( -9.508 -17.289 12.747) 23.490 6.759 ( -8.083 -7.554 -1.257) 11.135 7.043 ( -0.744 1.973 3.085) 3.736 7.450 ( -8.315 18.067 -10.693) 22.581 8.092 ( 23.405 6.761 -20.151) 31.616 8.457 ( 4.163 12.802 4.635) 14.238 8.816 ( 8.247 9.548 8.980) 15.486 9.555 ( 3.346 2.577 -10.075) 10.924 9.605 ( 6.264 2.618 -12.613) 14.324 9.836 ( -1.900 3.248 -13.983) 14.480 9.899 ( -8.571 -3.509 7.851) 12.142 10.165 ( -6.074 -4.034 1.604) 7.466 10.188 ( 13.975 -1.194 -1.996) 14.167 10.421 ( 4.658 -0.284 4.049) 6.178 10.892 ( 2.644 -13.992 14.251) 20.146 11.835 ( -15.436 -13.456 0.853) 20.495 12.130 ( 9.678 18.992 -21.080) 29.978 12.490 ( -1.019 10.886 -4.646) 11.880 18.078 ( 3.853 1.761 16.967) 17.488 18.511 ( -11.335 -3.480 31.448) 33.609 19.190 ( 3.235 -3.132 -29.356) 29.699 19.407 ( -3.237 -2.384 -29.999) 30.267 20.290 ( 2.901 -1.927 17.494) 17.837 20.687 ( -7.744 -5.380 15.464) 18.112 21.316 ( 1.625 2.095 -1.105) 2.872 21.391 ( -0.745 1.676 -7.134) 7.366 ======================= Grid point 59 (17/50) ======================= q-point: ( 0.43 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 12.120 3.719 5.670) 13.888 1.682 ( 9.700 3.174 -0.490) 10.218 1.976 ( -2.279 2.230 6.315) 7.074 2.126 ( -9.485 4.272 5.173) 11.618 2.520 ( 7.524 -1.240 -2.883) 8.153 2.603 ( 2.198 -1.549 0.915) 2.840 2.691 ( 0.751 -2.410 0.922) 2.688 2.720 ( 0.476 -0.148 -0.121) 0.513 2.822 ( 3.229 0.476 4.759) 5.770 2.949 ( -3.747 3.314 -3.434) 6.068 3.036 ( 0.175 -1.591 2.095) 2.636 3.080 ( -1.082 3.949 -0.610) 4.140 3.498 ( 4.831 -3.299 -1.152) 5.962 3.526 ( 1.498 -1.076 0.783) 2.004 3.748 ( 5.266 -2.102 7.024) 9.027 3.876 ( -6.279 -0.376 1.844) 6.555 4.107 ( 13.925 9.256 -3.641) 17.112 4.343 ( 1.242 -1.934 -6.200) 6.613 4.478 ( -0.399 -0.894 -1.888) 2.127 4.565 ( -13.561 3.184 -1.628) 14.024 4.648 ( -2.411 3.755 1.429) 4.686 4.819 ( -7.633 -4.179 2.466) 9.044 4.958 ( 2.544 3.577 6.805) 8.098 5.145 ( -10.774 -0.760 7.142) 12.949 5.572 ( 5.169 -9.303 9.018) 13.950 5.678 ( -2.843 -10.091 8.129) 13.266 6.063 ( -2.189 -17.390 20.433) 26.920 6.093 ( -0.980 -15.820 15.214) 21.970 6.337 ( 7.377 -14.397 4.240) 16.723 6.559 ( -10.670 -9.406 -1.369) 14.290 7.098 ( 5.623 13.026 -7.634) 16.111 7.260 ( -8.984 18.332 -11.854) 23.607 8.429 ( 8.195 14.284 -8.633) 18.594 8.503 ( -0.085 16.017 0.273) 16.019 9.079 ( 16.646 0.108 4.752) 17.311 9.436 ( -14.347 -3.055 -3.839) 15.163 9.717 ( 4.075 0.649 -13.551) 14.166 9.781 ( -2.344 -0.176 -11.625) 11.860 9.862 ( 4.413 2.058 0.579) 4.904 10.002 ( -7.941 -1.349 1.644) 8.221 10.415 ( 6.755 -0.591 3.307) 7.544 10.485 ( 0.050 -1.169 6.785) 6.885 11.088 ( 15.406 -19.851 6.201) 25.882 11.467 ( -18.592 -18.767 1.986) 26.492 12.307 ( 7.053 21.760 -15.721) 27.756 12.430 ( -4.470 17.752 -9.471) 20.611 18.177 ( 5.525 1.115 19.977) 20.757 18.315 ( -7.588 -0.222 24.792) 25.929 19.267 ( 3.711 -3.695 -31.322) 31.756 19.341 ( -3.217 -2.944 -32.292) 32.585 20.380 ( 5.537 -3.574 17.590) 18.784 20.521 ( -7.554 -4.846 17.022) 19.243 21.346 ( 1.234 2.194 -3.253) 4.114 21.370 ( -1.103 2.125 -5.374) 5.883 ======================= Grid point 65 (18/50) ======================= q-point: ( 0.29 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 9.543 9.543 9.919) 16.748 1.508 ( 14.510 14.510 4.936) 21.105 2.068 ( -2.775 -2.775 -1.473) 4.191 2.313 ( -0.493 -0.493 2.110) 2.222 2.411 ( 7.499 7.499 -1.587) 10.723 2.578 ( 0.576 0.576 2.234) 2.378 2.586 ( 0.698 0.698 3.867) 3.991 2.658 ( 2.507 2.507 1.278) 3.768 2.907 ( -0.328 -0.328 8.562) 8.575 2.940 ( 0.692 0.692 -2.808) 2.974 3.134 ( -3.745 -3.745 -1.663) 5.551 3.238 ( 2.948 2.948 -6.272) 7.531 3.242 ( 1.859 1.859 4.065) 4.841 3.464 ( 3.423 3.423 0.767) 4.902 3.635 ( -0.148 -0.148 7.954) 7.957 3.924 ( -4.909 -4.909 0.899) 7.000 4.098 ( 9.532 9.532 -4.088) 14.086 4.334 ( 0.083 0.083 -5.596) 5.597 4.437 ( -0.093 -0.093 -11.605) 11.606 4.633 ( -9.918 -9.918 1.648) 14.122 4.732 ( 7.408 7.408 1.015) 10.526 4.932 ( -9.506 -9.506 5.262) 14.436 5.094 ( -2.414 -2.414 7.778) 8.494 5.375 ( -7.452 -7.452 7.692) 13.048 5.407 ( -2.983 -2.983 21.201) 21.616 5.497 ( -3.361 -3.361 12.918) 13.765 5.787 ( 1.743 1.743 0.870) 2.613 5.981 ( -14.438 -14.438 13.812) 24.651 5.992 ( -16.027 -16.027 13.236) 26.248 6.571 ( -10.096 -10.096 -0.857) 14.303 7.189 ( 10.368 10.368 -4.748) 15.412 7.765 ( 5.293 5.293 -13.559) 15.488 8.270 ( 14.328 14.328 -16.521) 26.144 8.693 ( 8.982 8.982 1.444) 12.784 9.029 ( 8.035 8.035 7.098) 13.398 9.570 ( -5.439 -5.439 -5.001) 9.175 9.635 ( 1.098 1.098 -12.666) 12.761 9.847 ( 1.613 1.613 5.143) 5.627 9.874 ( -1.884 -1.884 -18.359) 18.552 10.078 ( -3.090 -3.090 -0.437) 4.392 10.238 ( 7.326 7.326 4.218) 11.186 10.420 ( 0.574 0.574 4.491) 4.564 10.689 ( -5.301 -5.301 13.549) 15.484 11.470 ( -18.835 -18.835 0.779) 26.648 12.513 ( 14.243 14.243 -20.662) 28.855 12.680 ( 6.746 6.746 -7.978) 12.437 18.131 ( 3.164 3.164 18.304) 18.843 18.414 ( -5.211 -5.211 28.764) 29.693 19.151 ( -0.107 -0.107 -29.136) 29.137 19.342 ( -3.607 -3.607 -32.223) 32.624 20.271 ( 0.416 0.416 17.657) 17.667 20.548 ( -7.072 -7.072 17.242) 19.933 21.359 ( 1.774 1.774 -2.701) 3.687 21.414 ( 0.335 0.335 -6.985) 7.001 ======================= Grid point 66 (19/50) ======================= q-point: ( 0.43 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 8.784 5.632 2.392) 10.705 1.779 ( 4.505 5.182 -3.400) 7.662 2.052 ( 5.364 5.284 7.383) 10.545 2.236 ( -7.090 5.270 4.284) 9.818 2.521 ( 3.508 1.179 -2.643) 4.547 2.580 ( -1.058 -0.323 -0.001) 1.106 2.623 ( 2.769 -2.723 2.366) 4.548 2.687 ( -1.579 -1.918 3.547) 4.331 2.901 ( 1.846 4.966 5.988) 7.996 2.994 ( -2.374 -1.493 2.113) 3.511 3.021 ( 1.468 2.576 -3.061) 4.262 3.146 ( -5.662 2.611 -0.483) 6.254 3.401 ( 6.833 -5.405 0.756) 8.744 3.507 ( -2.240 -0.944 0.967) 2.616 3.665 ( 5.144 -6.422 4.822) 9.537 3.806 ( -6.452 -6.807 2.668) 9.751 4.276 ( -0.354 0.265 -0.139) 0.463 4.349 ( -6.251 -1.598 -0.964) 6.523 4.459 ( 16.761 11.916 -1.788) 20.643 4.557 ( 5.090 -5.001 -4.534) 8.455 4.714 ( -9.146 -4.644 4.714) 11.289 4.813 ( -6.129 8.022 -1.421) 10.195 5.073 ( -0.597 6.248 7.012) 9.411 5.129 ( -6.370 0.654 8.191) 10.397 5.394 ( 2.337 -5.813 20.361) 21.303 5.495 ( -0.863 -6.413 12.096) 13.718 5.657 ( -8.402 -15.645 19.525) 26.393 5.713 ( -8.065 -16.697 15.037) 23.873 6.048 ( 13.009 -13.520 0.880) 18.783 6.329 ( -12.640 -12.341 -0.630) 17.676 7.440 ( 12.487 17.660 -10.003) 23.830 7.684 ( -9.494 18.993 -13.279) 25.044 8.648 ( 16.511 4.470 -12.478) 21.173 8.816 ( 1.070 11.524 -5.075) 12.637 9.146 ( 4.902 6.619 7.819) 11.356 9.339 ( -12.856 -5.792 2.995) 14.415 9.677 ( 2.973 -2.974 -11.702) 12.434 9.771 ( -5.689 -2.513 -12.031) 13.543 9.945 ( 5.082 5.761 -1.456) 7.818 10.027 ( -2.615 4.527 -2.677) 5.873 10.405 ( 4.708 -0.056 4.023) 6.193 10.452 ( 0.717 -1.786 6.153) 6.447 10.709 ( 10.359 -15.205 7.010) 19.688 11.059 ( -19.319 -18.994 1.618) 27.140 12.721 ( 5.704 15.794 -17.046) 23.928 12.767 ( 1.192 13.049 -12.417) 18.052 18.209 ( 4.147 1.775 20.604) 21.092 18.305 ( -4.904 -0.725 24.176) 24.679 19.183 ( 2.895 -3.450 -30.170) 30.504 19.260 ( -3.982 -4.339 -31.806) 32.346 20.310 ( 3.274 -2.428 18.081) 18.535 20.408 ( -5.816 -5.118 18.234) 19.811 21.390 ( 1.127 1.671 -4.451) 4.886 21.409 ( -0.661 1.222 -5.961) 6.121 ======================= Grid point 73 (20/50) ======================= q-point: ( 0.43 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 4.402 4.402 -2.051) 6.554 1.846 ( 0.326 0.326 -5.111) 5.132 2.207 ( 8.085 8.085 6.358) 13.082 2.303 ( -0.126 -0.126 3.411) 3.415 2.551 ( 1.671 1.671 -1.824) 2.985 2.579 ( -0.425 -0.425 -1.742) 1.843 2.606 ( 1.364 1.364 6.551) 6.829 2.658 ( -1.784 -1.784 7.530) 7.941 2.958 ( 0.277 0.277 -6.066) 6.079 2.970 ( -0.505 -0.505 -1.611) 1.762 3.092 ( 4.722 4.722 5.346) 8.555 3.189 ( -1.627 -1.627 8.758) 9.055 3.327 ( 2.196 2.196 0.538) 3.152 3.465 ( -6.407 -6.407 5.470) 10.584 3.504 ( -2.521 -2.521 2.112) 4.144 3.606 ( -9.939 -9.939 4.587) 14.785 4.262 ( 2.029 2.029 7.460) 7.993 4.350 ( -2.367 -2.367 8.154) 8.814 4.441 ( 0.405 0.405 -7.013) 7.036 4.566 ( -7.882 -7.882 0.714) 11.169 4.793 ( 14.383 14.383 -1.569) 20.401 4.989 ( 4.866 4.866 0.022) 6.882 5.087 ( -4.799 -4.799 10.413) 12.430 5.164 ( 0.608 0.608 5.495) 5.562 5.329 ( 2.338 2.338 24.487) 24.709 5.410 ( -1.300 -1.300 12.609) 12.742 5.467 ( -5.830 -5.830 8.877) 12.116 5.513 ( -4.830 -4.830 13.369) 15.013 5.834 ( -0.234 -0.234 2.791) 2.811 6.043 ( -14.002 -14.002 1.133) 19.834 7.791 ( 13.928 13.928 -12.817) 23.500 7.941 ( 2.352 2.352 -15.030) 15.394 8.722 ( 6.226 6.226 -6.619) 11.015 8.895 ( -5.654 -5.654 -8.375) 11.579 9.267 ( 0.845 0.845 5.754) 5.876 9.271 ( 2.932 2.932 3.136) 5.199 9.641 ( 0.157 0.157 -12.074) 12.076 9.689 ( -3.987 -3.987 -11.521) 12.827 10.087 ( 6.640 6.640 -1.159) 9.461 10.144 ( 3.510 3.510 -3.701) 6.192 10.411 ( -0.441 -0.441 5.319) 5.355 10.447 ( 2.441 2.441 4.484) 5.659 10.468 ( -4.764 -4.764 7.219) 9.874 10.683 ( -15.734 -15.734 2.554) 22.398 12.950 ( 5.561 5.561 -17.295) 18.999 12.958 ( 4.599 4.599 -15.578) 16.881 18.248 ( 1.823 1.823 21.630) 21.783 18.283 ( -1.381 -1.381 22.973) 23.056 19.142 ( -0.170 -0.170 -29.698) 29.699 19.176 ( -3.108 -3.108 -30.480) 30.795 20.286 ( 0.230 0.230 18.254) 18.257 20.320 ( -2.948 -2.948 18.488) 18.952 21.414 ( 0.699 0.699 -5.397) 5.487 21.421 ( 0.049 0.049 -5.933) 5.934 ======================= Grid point 98 (21/50) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 0.000 0.000 23.648) 23.648 1.061 ( 0.000 -0.000 23.648) 23.648 2.153 ( 0.000 0.000 40.869) 40.869 2.193 ( 0.000 0.000 -7.703) 7.703 2.345 ( 0.000 0.000 -5.403) 5.403 2.345 ( -0.000 -0.000 -5.403) 5.403 2.528 ( 0.000 0.000 0.106) 0.106 2.604 ( 0.000 -0.000 -3.581) 3.581 2.604 ( -0.000 0.000 -3.581) 3.581 2.948 ( 0.000 0.000 -3.024) 3.024 2.948 ( 0.000 0.000 -3.024) 3.024 3.325 ( 0.000 0.000 -20.915) 20.915 3.404 ( 0.000 0.000 8.555) 8.555 3.437 ( 0.000 0.000 5.612) 5.612 3.546 ( 0.000 0.000 -6.727) 6.727 3.546 ( 0.000 0.000 -6.727) 6.727 4.197 ( 0.000 0.000 4.247) 4.247 4.220 ( 0.000 0.000 7.910) 7.910 4.220 ( 0.000 0.000 7.910) 7.910 4.769 ( -0.000 -0.000 -1.498) 1.498 5.039 ( -0.000 0.000 -7.891) 7.891 5.039 ( 0.000 0.000 -7.891) 7.891 5.429 ( 0.000 0.000 8.411) 8.411 5.554 ( 0.000 0.000 -4.683) 4.683 5.694 ( 0.000 0.000 -6.215) 6.215 5.694 ( -0.000 -0.000 -6.215) 6.215 6.054 ( 0.000 0.000 -14.587) 14.587 6.212 ( 0.000 0.000 11.223) 11.223 6.212 ( 0.000 0.000 11.223) 11.223 6.998 ( -0.000 -0.000 -1.739) 1.739 7.688 ( 0.000 0.000 7.430) 7.430 7.923 ( 0.000 0.000 18.716) 18.716 7.923 ( 0.000 0.000 18.716) 18.716 8.097 ( 0.000 0.000 -9.101) 9.101 8.272 ( 0.000 0.000 4.942) 4.942 9.068 ( 0.000 0.000 -13.965) 13.965 9.068 ( 0.000 0.000 -13.965) 13.965 9.609 ( -0.000 -0.000 -16.563) 16.563 9.692 ( -0.000 -0.000 3.395) 3.395 9.692 ( -0.000 -0.000 3.395) 3.395 10.375 ( -0.000 -0.000 9.462) 9.462 10.634 ( -0.000 -0.000 6.652) 6.652 11.303 ( 0.000 0.000 12.192) 12.192 11.593 ( -0.000 -0.000 -1.410) 1.410 12.445 ( 0.000 -0.000 3.073) 3.073 12.445 ( -0.000 0.000 3.073) 3.073 18.385 ( 0.000 0.000 23.950) 23.950 18.561 ( 0.000 -0.000 -25.392) 25.392 18.561 ( 0.000 0.000 -25.392) 25.392 20.546 ( 0.000 0.000 10.388) 10.388 20.546 ( 0.000 0.000 10.388) 10.388 20.826 ( 0.000 0.000 -1.029) 1.029 21.134 ( -0.000 -0.000 -15.669) 15.669 21.232 ( 0.000 0.000 0.206) 0.206 ======================= Grid point 99 (22/50) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 11.129 0.000 19.538) 22.485 1.263 ( 15.524 0.000 19.659) 25.049 2.147 ( -3.234 0.000 -5.952) 6.774 2.161 ( 1.305 0.000 19.408) 19.452 2.359 ( 1.441 0.000 8.325) 8.449 2.425 ( 6.256 0.000 -5.915) 8.609 2.546 ( 3.241 0.000 0.119) 3.243 2.615 ( 1.093 0.000 -3.691) 3.850 2.730 ( 6.470 0.000 -1.336) 6.607 2.900 ( -3.541 0.000 -5.501) 6.542 2.938 ( 2.244 0.000 2.886) 3.656 3.204 ( -6.593 0.000 7.569) 10.038 3.294 ( -3.216 0.000 -5.155) 6.076 3.450 ( 2.333 0.000 0.718) 2.441 3.658 ( 2.869 0.000 -7.863) 8.370 3.705 ( 12.566 0.000 -8.805) 15.343 4.112 ( -4.217 0.000 3.878) 5.730 4.269 ( 2.947 0.000 4.508) 5.386 4.360 ( 9.023 0.000 5.061) 10.346 4.425 ( -18.032 0.000 -3.562) 18.380 4.976 ( -6.143 0.000 -5.395) 8.176 5.331 ( -8.494 0.000 4.287) 9.514 5.398 ( -6.446 0.000 -1.307) 6.577 5.427 ( 20.360 0.000 -2.915) 20.567 5.737 ( 3.612 0.000 -1.094) 3.774 5.973 ( -0.789 0.000 -12.825) 12.849 6.012 ( 3.781 0.000 17.785) 18.183 6.213 ( 0.567 0.000 9.671) 9.687 6.411 ( 20.096 0.000 -18.727) 27.469 6.942 ( -5.123 0.000 -1.901) 5.464 7.415 ( -15.223 0.000 10.436) 18.456 7.646 ( -10.729 0.000 4.140) 11.500 7.751 ( -13.283 0.000 19.111) 23.274 8.331 ( 3.204 0.000 4.463) 5.494 8.504 ( 18.073 0.000 0.313) 18.076 9.117 ( 4.433 0.000 -15.361) 15.988 9.135 ( 5.179 0.000 -14.953) 15.824 9.563 ( -2.131 0.000 -13.267) 13.437 9.831 ( 10.705 0.000 -0.461) 10.715 9.929 ( 19.568 0.000 0.822) 19.585 10.320 ( -4.880 0.000 9.872) 11.012 10.602 ( -3.229 0.000 8.219) 8.830 11.344 ( 3.764 0.000 12.800) 13.342 11.491 ( -8.005 0.000 -4.879) 9.374 12.374 ( -6.626 0.000 0.967) 6.696 12.382 ( -5.915 0.000 3.032) 6.646 18.420 ( 3.314 0.000 24.438) 24.662 18.573 ( 0.995 0.000 -24.862) 24.881 18.575 ( 1.233 0.000 -25.950) 25.980 20.057 ( -30.594 0.000 19.692) 36.384 20.556 ( 1.006 0.000 9.927) 9.978 20.965 ( 2.278 0.000 0.454) 2.322 21.140 ( 0.488 0.000 -14.905) 14.913 21.250 ( 1.183 0.000 -1.154) 1.653 ======================= Grid point 100 (23/50) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 14.312 0.000 11.883) 18.602 1.569 ( 11.275 0.000 16.438) 19.933 2.083 ( -2.317 0.000 -0.884) 2.479 2.199 ( 1.050 0.000 -1.834) 2.113 2.415 ( 3.905 0.000 10.017) 10.752 2.560 ( 4.953 0.000 -5.867) 7.678 2.646 ( 5.602 0.000 0.713) 5.648 2.657 ( 3.100 0.000 -4.362) 5.351 2.763 ( 0.089 0.000 3.324) 3.325 2.828 ( -2.695 0.000 -4.720) 5.435 3.103 ( 4.497 0.000 14.594) 15.271 3.227 ( -2.737 0.000 5.508) 6.151 3.242 ( 12.821 0.000 -2.742) 13.111 3.494 ( 1.574 0.000 -2.226) 2.726 3.707 ( 4.415 0.000 -7.049) 8.317 3.989 ( 0.570 0.000 -2.022) 2.100 4.048 ( 10.511 0.000 -1.096) 10.568 4.088 ( -13.288 0.000 -0.592) 13.302 4.322 ( 2.394 0.000 2.642) 3.566 4.579 ( 10.458 0.000 1.617) 10.582 4.797 ( -9.403 0.000 -0.257) 9.406 5.079 ( -14.555 0.000 1.879) 14.676 5.234 ( -9.945 0.000 -0.039) 9.945 5.662 ( -11.855 0.000 4.452) 12.663 5.839 ( 5.573 0.000 7.532) 9.370 5.898 ( 12.736 0.000 -1.729) 12.853 6.107 ( 1.547 0.000 14.109) 14.194 6.269 ( 5.641 0.000 3.825) 6.815 6.623 ( 1.249 0.000 -6.689) 6.804 6.794 ( -8.303 0.000 -2.773) 8.754 7.267 ( -12.613 0.000 5.772) 13.871 7.432 ( -16.086 0.000 19.988) 25.658 7.635 ( 19.147 0.000 -12.333) 22.775 8.366 ( -0.233 0.000 2.306) 2.318 8.817 ( 12.751 0.000 2.010) 12.908 9.233 ( 3.246 0.000 -16.736) 17.048 9.237 ( 6.339 0.000 -16.441) 17.621 9.528 ( -1.430 0.000 -13.857) 13.931 10.066 ( 4.884 0.000 3.957) 6.286 10.234 ( 3.107 0.000 6.650) 7.340 10.294 ( 5.146 0.000 5.145) 7.277 10.536 ( 2.448 0.000 6.482) 6.929 11.364 ( -1.030 0.000 -14.380) 14.417 11.462 ( 7.367 0.000 13.455) 15.340 12.169 ( -12.415 0.000 -4.768) 13.299 12.198 ( -11.130 0.000 3.752) 11.746 18.519 ( 5.462 0.000 22.316) 22.975 18.596 ( 1.021 0.000 -23.405) 23.427 18.615 ( 2.892 0.000 -23.789) 23.964 19.459 ( -24.363 0.000 25.141) 35.009 20.595 ( 2.834 0.000 8.804) 9.249 20.924 ( -4.705 0.000 3.273) 5.731 21.156 ( 1.031 0.000 -12.868) 12.910 21.254 ( -0.903 0.000 -3.434) 3.551 ======================= Grid point 101 (24/50) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 6.038 0.000 5.795) 8.369 1.725 ( 3.707 0.000 10.485) 11.121 2.079 ( 2.772 0.000 5.706) 6.344 2.169 ( -3.813 0.000 2.372) 4.491 2.514 ( 4.942 0.000 -2.060) 5.354 2.595 ( -1.643 0.000 -6.720) 6.918 2.703 ( 0.578 0.000 -0.386) 0.695 2.718 ( -0.148 0.000 3.553) 3.556 2.812 ( 4.138 0.000 -1.785) 4.507 2.830 ( 2.228 0.000 -2.504) 3.352 3.149 ( 1.132 0.000 9.421) 9.489 3.177 ( -1.919 0.000 8.508) 8.722 3.469 ( 5.350 0.000 -3.818) 6.573 3.515 ( 0.097 0.000 -3.873) 3.874 3.868 ( -3.222 0.000 -4.043) 5.170 3.880 ( -4.731 0.000 -1.580) 4.988 3.994 ( 18.572 0.000 5.760) 19.445 4.307 ( 1.106 0.000 0.874) 1.410 4.394 ( 4.948 0.000 1.467) 5.161 4.583 ( -13.524 0.000 0.802) 13.547 4.675 ( 4.040 0.000 5.456) 6.789 4.957 ( -15.804 0.000 2.963) 16.079 4.972 ( 10.529 0.000 1.897) 10.699 5.292 ( -17.861 0.000 5.445) 18.672 5.953 ( 5.144 0.000 14.164) 15.069 6.061 ( -4.706 0.000 15.849) 16.533 6.222 ( 14.254 0.000 -5.345) 15.224 6.414 ( 1.657 0.000 -3.403) 3.785 6.653 ( 0.651 0.000 -3.668) 3.725 6.746 ( 8.900 0.000 -0.741) 8.931 6.941 ( -13.748 0.000 9.758) 16.859 7.087 ( -15.818 0.000 18.875) 24.627 8.064 ( 16.517 0.000 -9.557) 19.083 8.302 ( -6.414 0.000 -1.921) 6.695 9.075 ( 11.229 0.000 -3.315) 11.708 9.241 ( -3.401 0.000 -13.849) 14.260 9.369 ( 5.912 0.000 -15.875) 16.940 9.479 ( -3.856 0.000 -14.800) 15.294 10.029 ( -0.015 0.000 11.519) 11.519 10.149 ( -9.929 0.000 9.600) 13.811 10.473 ( 11.824 0.000 1.588) 11.931 10.626 ( -1.215 0.000 4.736) 4.889 11.513 ( 13.822 0.000 -17.959) 22.662 11.656 ( 10.461 0.000 11.771) 15.748 11.863 ( -15.546 0.000 -12.694) 20.070 11.932 ( -13.173 0.000 6.185) 14.553 18.597 ( 1.588 0.000 -10.596) 10.715 18.610 ( 0.143 0.000 -20.542) 20.543 18.749 ( 10.173 0.000 9.909) 14.201 19.030 ( -16.378 0.000 21.625) 27.127 20.679 ( 5.069 0.000 7.367) 8.942 20.802 ( -6.206 0.000 5.581) 8.346 21.184 ( 1.603 0.000 -10.003) 10.130 21.222 ( -1.859 0.000 -6.641) 6.896 ======================= Grid point 106 (25/50) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 8.153 8.153 18.430) 21.739 1.421 ( 10.558 10.558 17.143) 22.734 2.112 ( -2.305 -2.305 -4.342) 5.429 2.193 ( 2.596 2.596 11.643) 12.208 2.340 ( -0.112 -0.112 -2.781) 2.785 2.510 ( 4.267 4.267 4.416) 7.478 2.540 ( 1.351 1.351 -1.141) 2.225 2.700 ( 3.188 3.188 -0.467) 4.533 2.795 ( 4.850 4.850 -2.406) 7.269 2.913 ( 3.697 3.697 9.034) 10.437 2.918 ( 1.061 1.061 -8.097) 8.235 3.148 ( -2.817 -2.817 7.747) 8.712 3.330 ( 0.579 0.579 -8.043) 8.085 3.405 ( -0.535 -0.535 6.363) 6.408 3.676 ( -0.223 -0.223 -2.948) 2.965 3.820 ( 10.162 10.162 -10.273) 17.665 4.179 ( -1.691 -1.691 7.268) 7.651 4.191 ( 1.800 1.800 -3.879) 4.640 4.259 ( -11.361 -11.361 -1.569) 16.143 4.461 ( 6.716 6.716 4.832) 10.656 4.995 ( -2.437 -2.437 -3.989) 5.272 5.228 ( -8.050 -8.050 0.589) 11.400 5.337 ( -4.424 -4.424 -0.662) 6.292 5.516 ( 9.310 9.310 -1.798) 13.289 5.672 ( -0.667 -0.667 0.940) 1.331 5.992 ( -2.908 -2.908 4.205) 5.881 6.025 ( -2.092 -2.092 23.554) 23.739 6.314 ( 2.254 2.254 -0.359) 3.208 6.615 ( 16.554 16.554 -20.039) 30.816 6.885 ( -5.254 -5.254 -2.550) 7.856 7.298 ( -7.561 -7.561 7.959) 13.329 7.381 ( -8.386 -8.386 7.859) 14.227 7.697 ( -9.822 -9.822 11.244) 17.871 8.436 ( 5.615 5.615 2.299) 8.266 8.670 ( 12.170 12.170 -0.082) 17.211 9.167 ( 3.935 3.935 -16.878) 17.772 9.189 ( 4.881 4.881 -14.213) 15.801 9.547 ( -1.667 -1.667 -14.908) 15.093 9.949 ( 9.676 9.676 4.454) 14.391 10.042 ( 10.585 10.585 -2.743) 15.219 10.266 ( -4.752 -4.752 10.402) 12.385 10.568 ( -3.291 -3.291 9.006) 10.137 11.223 ( -7.952 -7.952 8.267) 13.958 11.598 ( 7.624 7.624 -4.462) 11.668 12.180 ( -12.095 -12.095 2.328) 17.263 12.448 ( 0.233 0.233 -0.390) 0.510 18.454 ( 3.155 3.155 24.791) 25.189 18.561 ( -0.039 -0.039 -25.569) 25.569 18.601 ( 1.365 1.365 -25.078) 25.152 19.803 ( -20.061 -20.061 24.073) 37.207 20.546 ( 0.077 0.077 10.002) 10.003 20.963 ( -1.700 -1.700 1.819) 3.015 21.149 ( 0.911 0.911 -14.798) 14.854 21.264 ( 0.755 0.755 -2.158) 2.408 ======================= Grid point 107 (26/50) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 13.859 3.691 11.805) 18.575 1.627 ( 7.887 4.291 14.870) 17.370 2.075 ( -0.686 -0.234 0.385) 0.821 2.248 ( 1.491 4.036 -2.338) 4.897 2.362 ( 2.451 -2.120 2.516) 4.103 2.561 ( 1.988 -0.193 -3.858) 4.344 2.610 ( 4.096 -1.180 -0.367) 4.279 2.728 ( 0.658 1.814 3.782) 4.245 2.821 ( -1.108 1.349 -5.033) 5.327 2.926 ( 0.876 11.060 -2.021) 11.277 3.112 ( 3.362 1.600 14.774) 15.236 3.175 ( 4.468 -1.478 -0.962) 4.804 3.337 ( 6.114 4.986 4.568) 9.117 3.459 ( 2.896 -2.794 -0.150) 4.027 3.686 ( 5.021 -0.558 -4.580) 6.819 4.026 ( -7.080 -1.346 2.839) 7.746 4.067 ( 0.565 -1.027 2.834) 3.067 4.089 ( 5.144 7.608 -3.377) 9.785 4.306 ( 6.014 -1.100 -0.864) 6.174 4.629 ( 8.337 4.453 1.975) 9.656 4.832 ( -10.943 -1.145 -0.553) 11.016 5.029 ( -11.102 -2.047 -0.011) 11.289 5.218 ( -7.167 -0.941 1.033) 7.302 5.603 ( -6.842 -2.681 6.622) 9.892 5.794 ( 4.481 -2.051 5.763) 7.582 5.878 ( 5.591 -1.887 4.247) 7.271 6.015 ( -0.870 -6.928 17.930) 19.242 6.335 ( 1.318 0.329 2.465) 2.815 6.657 ( -3.621 -6.396 8.552) 11.276 6.721 ( -9.061 -6.862 -2.257) 11.588 7.170 ( -10.189 0.245 -0.076) 10.192 7.345 ( -11.087 -0.795 11.003) 15.641 7.708 ( 23.471 3.719 -14.526) 27.852 8.505 ( 0.833 9.171 -0.833) 9.246 8.908 ( 9.897 7.677 0.690) 12.544 9.261 ( 3.137 2.517 -16.846) 17.319 9.291 ( 4.548 4.319 -15.893) 17.086 9.515 ( -0.935 -1.062 -14.605) 14.673 10.094 ( -3.592 0.681 8.865) 9.589 10.219 ( 7.730 0.258 4.433) 8.914 10.260 ( 2.960 -2.441 6.279) 7.359 10.518 ( 3.294 -1.632 5.195) 6.364 11.088 ( -3.192 -12.569 2.512) 13.209 11.785 ( 8.947 16.055 -6.123) 19.372 11.875 ( -15.497 -15.744 0.078) 22.092 12.392 ( -5.346 7.126 -4.031) 9.778 18.544 ( 4.404 2.150 17.846) 18.507 18.574 ( 1.355 -1.164 -22.754) 22.824 18.633 ( 2.158 0.992 -19.543) 19.686 19.362 ( -19.533 -8.327 26.835) 34.219 20.572 ( 2.371 -1.488 9.281) 9.694 20.885 ( -5.162 -3.489 4.224) 7.528 21.172 ( 1.145 1.257 -13.247) 13.356 21.262 ( -0.946 0.449 -4.445) 4.567 ======================= Grid point 108 (27/50) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 5.353 1.424 5.172) 7.579 1.742 ( 2.886 1.430 9.394) 9.931 2.112 ( 4.521 3.102 6.181) 8.262 2.218 ( -4.001 4.185 2.492) 6.303 2.461 ( 6.226 -2.750 -2.701) 7.323 2.570 ( -2.591 -1.795 -4.618) 5.591 2.704 ( 4.056 -0.945 -0.022) 4.165 2.741 ( 0.258 1.754 2.585) 3.135 2.808 ( 1.234 0.725 -3.995) 4.243 2.887 ( -4.329 2.840 -1.944) 5.530 3.151 ( 0.862 0.613 8.102) 8.170 3.177 ( -1.286 0.285 4.964) 5.136 3.468 ( 3.866 0.078 -0.344) 3.882 3.500 ( 0.923 -0.197 -1.840) 2.068 3.905 ( -0.469 -0.737 5.846) 5.911 3.944 ( -2.284 2.706 3.253) 4.808 4.034 ( 17.043 8.161 -1.795) 18.981 4.267 ( 3.243 -1.396 0.203) 3.537 4.452 ( 3.661 3.336 0.478) 4.975 4.566 ( -13.148 -1.429 0.820) 13.251 4.717 ( 2.028 3.414 5.709) 6.954 4.887 ( -3.597 -1.819 3.599) 5.404 5.072 ( -0.262 5.262 3.306) 6.220 5.299 ( -16.103 0.475 6.903) 17.527 5.858 ( 4.409 -5.753 14.583) 16.285 5.957 ( -4.403 -7.281 15.708) 17.865 6.164 ( 14.063 -5.830 -3.165) 15.549 6.386 ( -2.053 -5.763 2.460) 6.594 6.560 ( -0.490 -10.457 1.790) 10.620 6.653 ( -0.622 -18.912 20.823) 28.136 6.972 ( -5.076 13.670 -10.229) 17.812 7.071 ( -11.465 4.229 7.825) 14.511 8.198 ( 18.407 9.561 -12.144) 24.035 8.455 ( -6.351 11.110 -5.013) 13.744 9.105 ( 8.689 2.837 -2.971) 9.611 9.247 ( -3.948 0.637 -12.701) 13.316 9.396 ( 4.717 2.013 -15.907) 16.713 9.483 ( -3.003 0.251 -14.862) 15.164 10.014 ( -0.136 -1.061 11.352) 11.402 10.116 ( -8.497 -2.672 9.350) 12.913 10.471 ( 10.721 -0.002 1.902) 10.888 10.611 ( -0.817 -1.393 4.708) 4.978 11.164 ( 11.267 -18.062 -1.075) 21.316 11.496 ( -17.927 -18.929 -0.111) 26.071 12.015 ( 10.834 17.888 -8.672) 22.640 12.233 ( -9.281 13.695 -7.341) 18.099 18.589 ( 1.082 -0.997 -19.977) 20.031 18.602 ( 0.075 -0.591 -17.823) 17.833 18.755 ( 9.285 0.693 16.104) 18.602 19.004 ( -14.164 -2.250 24.243) 28.167 20.647 ( 4.666 -2.533 8.108) 9.692 20.763 ( -5.947 -3.329 6.480) 9.404 21.199 ( 1.438 1.136 -10.725) 10.881 21.232 ( -1.660 0.753 -7.598) 7.814 ======================= Grid point 114 (28/50) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 7.955 7.955 7.240) 13.379 1.718 ( 3.825 3.825 11.793) 12.974 2.097 ( 3.007 3.007 4.823) 6.430 2.338 ( 3.523 3.523 -4.912) 6.997 2.352 ( 0.740 0.740 1.142) 1.549 2.540 ( -1.128 -1.128 -3.972) 4.280 2.619 ( 2.270 2.270 1.177) 3.420 2.768 ( 1.970 1.970 3.489) 4.465 2.827 ( -0.506 -0.506 -7.449) 7.483 3.061 ( -3.675 -3.675 0.269) 5.204 3.138 ( 5.182 5.182 -3.105) 7.959 3.197 ( -0.265 -0.265 13.485) 13.490 3.396 ( 2.930 2.930 -6.700) 7.878 3.461 ( 2.496 2.496 13.789) 14.234 3.746 ( 4.925 4.925 1.011) 7.039 4.012 ( -3.567 -3.567 7.386) 8.944 4.060 ( 6.983 6.983 3.751) 10.564 4.281 ( 2.236 2.236 -4.183) 5.244 4.306 ( 8.530 8.530 3.229) 12.488 4.670 ( -10.733 -10.733 1.015) 15.213 4.751 ( 6.173 6.173 0.500) 8.744 5.010 ( -3.148 -3.148 2.456) 5.084 5.201 ( -0.947 -0.947 2.092) 2.484 5.563 ( -6.912 -6.912 9.492) 13.625 5.764 ( 2.254 2.254 4.240) 5.305 5.811 ( -2.962 -2.962 14.178) 14.784 5.914 ( -1.432 -1.432 16.168) 16.294 6.265 ( -5.602 -5.602 9.206) 12.145 6.341 ( -14.596 -14.596 18.696) 27.850 6.548 ( -9.514 -9.514 -0.643) 13.471 7.177 ( -0.086 -0.086 5.198) 5.199 7.432 ( -0.308 -0.308 -14.790) 14.796 7.926 ( 20.044 20.044 -14.473) 31.828 8.655 ( 4.367 4.367 -5.119) 8.022 9.078 ( 6.956 6.956 -2.231) 10.087 9.320 ( 1.856 1.856 -15.713) 15.930 9.364 ( 1.363 1.363 -13.809) 13.943 9.501 ( 0.124 0.124 -16.035) 16.036 10.046 ( -3.231 -3.231 12.116) 12.949 10.162 ( -4.366 -4.366 7.572) 9.770 10.345 ( 7.512 7.512 5.275) 11.861 10.493 ( 0.896 0.896 2.184) 2.525 10.880 ( -7.184 -7.184 4.017) 10.925 11.491 ( -18.905 -18.905 1.092) 26.758 12.112 ( 13.265 13.265 -14.225) 23.543 12.486 ( 1.752 1.752 -9.292) 9.616 18.554 ( -0.283 -0.283 -25.714) 25.717 18.589 ( 0.852 0.852 -5.868) 5.990 18.671 ( 3.524 3.524 8.147) 9.551 19.153 ( -10.348 -10.348 29.059) 32.537 20.558 ( 0.464 0.464 9.483) 9.506 20.790 ( -5.109 -5.109 6.273) 9.568 21.198 ( 1.141 1.141 -13.041) 13.141 21.262 ( -0.545 -0.545 -6.793) 6.837 ======================= Grid point 115 (29/50) ======================= q-point: ( 0.43 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 2.900 1.825 2.764) 4.402 1.776 ( 1.413 1.481 6.652) 6.960 2.212 ( 6.634 6.208 7.166) 11.572 2.320 ( -3.308 4.837 2.930) 6.552 2.437 ( 5.536 0.291 -4.534) 7.162 2.528 ( -1.600 -2.186 -4.216) 5.012 2.695 ( 5.067 1.070 3.331) 6.158 2.789 ( -0.922 2.629 3.121) 4.184 2.819 ( 0.374 -0.069 -6.634) 6.645 2.899 ( -8.725 -1.913 -4.198) 9.870 3.189 ( 1.095 3.314 7.037) 7.855 3.212 ( 0.194 3.347 0.015) 3.352 3.488 ( 4.022 1.700 3.086) 5.347 3.510 ( 1.696 0.539 8.439) 8.624 3.801 ( 2.378 -7.405 7.712) 10.953 3.907 ( -6.076 -7.011 6.787) 11.495 4.279 ( 3.639 8.159 0.784) 8.969 4.330 ( 3.934 8.691 -1.149) 9.609 4.468 ( 5.937 1.563 2.043) 6.470 4.581 ( 6.411 2.625 5.772) 9.017 4.807 ( -3.454 5.902 3.453) 7.660 4.887 ( -5.874 0.041 8.976) 10.727 5.181 ( 0.324 4.614 2.813) 5.414 5.303 ( -11.682 -0.442 8.319) 14.348 5.776 ( 0.504 -2.342 16.563) 16.735 5.821 ( -2.249 -5.278 15.669) 16.687 5.986 ( 8.525 -9.231 3.255) 12.980 6.125 ( -4.639 -16.391 19.071) 25.571 6.213 ( 0.053 -16.467 16.995) 23.664 6.335 ( -9.713 -11.245 4.319) 15.474 7.216 ( 3.928 10.746 -8.272) 14.119 7.333 ( -6.451 13.756 -18.047) 23.591 8.388 ( 19.484 8.217 -11.385) 24.016 8.659 ( -5.362 6.774 -8.864) 12.378 9.186 ( 3.704 4.147 -4.382) 7.079 9.272 ( -4.673 1.741 -9.921) 11.104 9.409 ( 3.287 -1.855 -13.075) 13.609 9.483 ( -2.702 -0.581 -14.154) 14.422 10.016 ( 0.950 2.249 8.605) 8.945 10.074 ( -3.821 -0.077 7.225) 8.174 10.482 ( 6.104 1.229 2.902) 6.869 10.569 ( 1.135 -2.334 4.565) 5.251 10.819 ( 5.037 -14.139 2.423) 15.204 11.095 ( -17.538 -18.305 1.429) 25.391 12.343 ( 8.388 12.466 -16.138) 22.050 12.468 ( -3.401 8.187 -13.963) 16.540 18.560 ( 0.791 -1.351 -25.080) 25.129 18.582 ( -1.011 -1.324 -22.384) 22.446 18.783 ( 6.664 1.947 25.611) 26.536 18.947 ( -8.768 -2.815 29.007) 30.433 20.596 ( 3.053 -1.888 9.083) 9.767 20.682 ( -4.829 -3.911 8.076) 10.190 21.221 ( 1.032 0.812 -11.659) 11.732 21.243 ( -1.069 0.180 -9.425) 9.487 ======================= Grid point 122 (30/50) ======================= q-point: ( 0.43 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 0.798 0.798 1.277) 1.704 1.798 ( 0.508 0.508 3.110) 3.192 2.344 ( 4.784 4.784 6.121) 9.124 2.388 ( 0.630 0.630 4.127) 4.222 2.463 ( 2.159 2.159 -5.410) 6.212 2.496 ( -0.647 -0.647 -5.120) 5.201 2.743 ( 2.879 2.879 1.827) 4.463 2.815 ( 0.561 0.561 -3.680) 3.765 2.820 ( -3.344 -3.344 -8.779) 9.972 2.832 ( -0.787 -0.787 6.641) 6.734 3.297 ( 5.559 5.559 8.131) 11.310 3.307 ( 4.413 4.413 -2.912) 6.887 3.518 ( 0.570 0.570 19.628) 19.645 3.524 ( 1.740 1.740 -0.120) 2.464 3.631 ( -6.437 -6.437 12.454) 15.426 3.704 ( -10.285 -10.285 4.426) 15.204 4.364 ( 1.284 1.284 -1.265) 2.213 4.370 ( -0.321 -0.321 1.932) 1.985 4.662 ( 6.002 6.002 20.898) 22.556 4.754 ( 16.704 16.704 -1.235) 23.655 4.808 ( -5.439 -5.439 20.754) 22.133 4.967 ( 3.797 3.797 -2.531) 5.937 5.215 ( -6.696 -6.696 5.145) 10.777 5.227 ( -1.662 -1.662 0.149) 2.355 5.717 ( -3.444 -3.444 14.205) 15.017 5.722 ( -2.400 -2.400 16.039) 16.394 5.882 ( -1.103 -1.103 14.017) 14.103 5.916 ( -1.371 -1.371 11.749) 11.908 5.974 ( -4.266 -4.266 24.665) 25.392 6.099 ( -10.528 -10.528 7.046) 16.472 7.427 ( 8.034 8.034 -20.312) 23.274 7.506 ( 1.717 1.717 -25.212) 25.329 8.570 ( 8.886 8.886 -6.597) 14.193 8.709 ( -2.579 -2.579 -8.412) 9.169 9.253 ( 2.182 2.182 -6.212) 6.936 9.298 ( -1.308 -1.308 -4.417) 4.788 9.363 ( 0.970 0.970 -12.920) 12.993 9.433 ( -3.835 -3.835 -11.620) 12.823 10.106 ( 4.670 4.670 3.846) 7.643 10.126 ( 3.232 3.232 2.670) 5.293 10.503 ( -0.259 -0.259 2.952) 2.975 10.558 ( 2.461 2.461 5.347) 6.380 10.581 ( -6.328 -6.328 3.164) 9.492 10.748 ( -13.416 -13.416 3.235) 19.247 12.533 ( 5.417 5.417 -19.601) 21.045 12.573 ( 1.613 1.613 -18.631) 18.770 18.542 ( -0.203 -0.203 -25.584) 25.586 18.553 ( -1.130 -1.130 -25.128) 25.179 18.833 ( 2.573 2.573 30.141) 30.360 18.889 ( -2.689 -2.689 31.196) 31.427 20.578 ( 0.348 0.348 9.419) 9.431 20.610 ( -2.583 -2.583 9.124) 9.828 21.233 ( 0.436 0.436 -11.741) 11.757 21.241 ( -0.300 -0.300 -10.937) 10.945 ======================= Grid point 147 (31/50) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 0.000 0.000 19.687) 19.687 1.528 ( -0.000 0.000 19.687) 19.687 2.043 ( -0.000 -0.000 -5.642) 5.642 2.222 ( 0.000 0.000 -5.718) 5.718 2.222 ( 0.000 0.000 -5.718) 5.718 2.483 ( -0.000 -0.000 -7.628) 7.628 2.483 ( 0.000 0.000 -7.628) 7.628 2.531 ( -0.000 -0.000 0.104) 0.104 2.753 ( 0.000 0.000 14.809) 14.809 2.907 ( -0.000 0.000 -0.999) 0.999 2.907 ( 0.000 0.000 -0.999) 0.999 2.958 ( 0.000 0.000 -12.716) 12.716 3.403 ( -0.000 -0.000 -5.427) 5.427 3.403 ( 0.000 0.000 -5.427) 5.427 3.535 ( 0.000 0.000 3.294) 3.294 3.755 ( 0.000 0.000 24.344) 24.344 4.276 ( -0.000 -0.000 2.789) 2.789 4.415 ( 0.000 0.000 9.197) 9.197 4.415 ( -0.000 0.000 9.197) 9.197 4.705 ( -0.000 -0.000 -5.540) 5.540 4.862 ( 0.000 0.000 -7.964) 7.964 4.862 ( 0.000 0.000 -7.964) 7.964 5.383 ( 0.000 0.000 -10.267) 10.267 5.506 ( 0.000 0.000 -7.801) 7.801 5.506 ( -0.000 -0.000 -7.801) 7.801 5.559 ( 0.000 0.000 3.975) 3.975 5.793 ( 0.000 0.000 -9.186) 9.186 6.577 ( 0.000 0.000 17.399) 17.399 6.577 ( 0.000 0.000 17.399) 17.399 6.971 ( -0.000 -0.000 -0.748) 0.748 7.811 ( 0.000 0.000 3.980) 3.980 7.944 ( -0.000 -0.000 -4.944) 4.944 8.223 ( 0.000 0.000 8.901) 8.901 8.223 ( 0.000 0.000 8.901) 8.901 8.354 ( 0.000 0.000 2.617) 2.617 8.765 ( 0.000 -0.000 -12.605) 12.605 8.765 ( 0.000 0.000 -12.605) 12.605 9.317 ( 0.000 0.000 -10.238) 10.238 9.753 ( 0.000 0.000 2.126) 2.126 9.753 ( 0.000 0.000 2.126) 2.126 10.561 ( 0.000 0.000 7.067) 7.067 10.743 ( 0.000 0.000 3.363) 3.363 11.505 ( 0.000 0.000 6.567) 6.567 11.577 ( 0.000 0.000 -0.184) 0.184 12.507 ( 0.000 0.000 2.448) 2.448 12.507 ( 0.000 0.000 2.448) 2.448 18.121 ( 0.000 0.000 -15.100) 15.100 18.121 ( -0.000 -0.000 -15.100) 15.100 18.917 ( 0.000 0.000 23.892) 23.892 20.699 ( -0.000 0.000 4.400) 4.400 20.699 ( 0.000 -0.000 4.400) 4.400 20.762 ( 0.000 0.000 -17.872) 17.872 20.808 ( -0.000 -0.000 -0.637) 0.637 21.235 ( -0.000 -0.000 0.062) 0.062 ======================= Grid point 148 (32/50) ======================= q-point: ( 0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 5.593 0.000 17.437) 18.312 1.655 ( 10.352 0.000 15.936) 19.003 2.052 ( 1.155 0.000 -2.962) 3.180 2.203 ( -1.193 0.000 -1.156) 1.662 2.284 ( 5.536 0.000 -5.960) 8.134 2.485 ( 2.368 0.000 -5.160) 5.678 2.502 ( 1.786 0.000 -7.212) 7.430 2.616 ( -0.305 0.000 1.185) 1.223 2.758 ( 4.670 0.000 7.165) 8.553 2.776 ( -4.258 0.000 -5.734) 7.142 2.952 ( 5.822 0.000 -1.235) 5.951 3.136 ( 7.274 0.000 -5.771) 9.285 3.426 ( 2.359 0.000 -5.433) 5.923 3.514 ( -1.614 0.000 2.695) 3.141 3.577 ( 16.238 0.000 -3.508) 16.613 3.646 ( -7.873 0.000 23.284) 24.579 4.202 ( -6.059 0.000 3.447) 6.971 4.318 ( -14.590 0.000 -5.572) 15.618 4.442 ( 0.306 0.000 8.218) 8.224 4.486 ( 5.571 0.000 6.384) 8.473 4.836 ( -2.450 0.000 -6.836) 7.262 5.280 ( -1.741 0.000 -8.941) 9.109 5.344 ( -10.422 0.000 -2.265) 10.666 5.372 ( 18.427 0.000 -2.472) 18.592 5.679 ( 6.927 0.000 -1.180) 7.027 5.757 ( 7.651 0.000 -6.387) 9.967 5.929 ( 23.435 0.000 -13.687) 27.139 6.547 ( -2.437 0.000 17.798) 17.964 6.551 ( -2.095 0.000 16.395) 16.529 6.910 ( -5.649 0.000 -0.968) 5.731 7.576 ( -16.674 0.000 5.009) 17.410 7.682 ( -13.850 0.000 -0.363) 13.855 8.104 ( -9.499 0.000 13.432) 16.452 8.377 ( 0.842 0.000 0.158) 0.856 8.541 ( 17.221 0.000 2.032) 17.341 8.800 ( 3.292 0.000 -12.855) 13.270 8.805 ( 3.056 0.000 -14.535) 14.853 9.301 ( -1.283 0.000 -9.639) 9.724 9.854 ( 9.122 0.000 1.287) 9.212 9.962 ( 17.742 0.000 1.560) 17.810 10.514 ( -4.165 0.000 7.374) 8.469 10.750 ( 0.022 0.000 5.102) 5.102 11.416 ( -13.792 0.000 -2.249) 13.974 11.556 ( 4.592 0.000 6.897) 8.286 12.398 ( -10.130 0.000 1.112) 10.191 12.445 ( -5.645 0.000 2.546) 6.192 18.123 ( 0.259 0.000 -15.480) 15.482 18.130 ( 0.783 0.000 -15.347) 15.367 18.958 ( 3.845 0.000 23.879) 24.187 20.367 ( -20.170 0.000 9.843) 22.444 20.690 ( -0.307 0.000 1.405) 1.438 20.794 ( 2.508 0.000 -14.465) 14.681 20.959 ( 4.050 0.000 -0.345) 4.064 21.204 ( -2.542 0.000 -2.661) 3.680 ======================= Grid point 149 (33/50) ======================= q-point: ( 0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 7.535 0.000 12.167) 14.311 1.881 ( 9.219 0.000 11.132) 14.454 2.101 ( 3.329 0.000 1.085) 3.501 2.169 ( -1.869 0.000 1.320) 2.288 2.416 ( 4.792 0.000 -5.676) 7.429 2.512 ( -4.434 0.000 -4.108) 6.044 2.563 ( 4.840 0.000 -4.631) 6.699 2.634 ( 9.249 0.000 2.911) 9.697 2.739 ( 0.662 0.000 -3.313) 3.379 2.825 ( 0.363 0.000 3.886) 3.902 3.186 ( 11.254 0.000 -2.303) 11.487 3.255 ( 4.544 0.000 -2.749) 5.310 3.443 ( -4.473 0.000 -3.461) 5.655 3.477 ( -1.361 0.000 1.322) 1.897 3.600 ( 10.041 0.000 13.935) 17.176 3.970 ( 4.519 0.000 1.304) 4.704 4.052 ( -10.157 0.000 -2.985) 10.587 4.065 ( 6.555 0.000 -0.005) 6.555 4.468 ( 1.527 0.000 8.811) 8.942 4.637 ( 8.514 0.000 3.586) 9.239 4.773 ( -2.860 0.000 -1.905) 3.437 5.074 ( -14.414 0.000 -1.500) 14.492 5.169 ( -6.937 0.000 -5.597) 8.913 5.693 ( 0.701 0.000 -0.147) 0.717 5.781 ( 6.710 0.000 -5.522) 8.690 5.863 ( 10.549 0.000 -1.786) 10.699 6.411 ( 3.350 0.000 -2.299) 4.063 6.504 ( -2.102 0.000 13.245) 13.411 6.572 ( 12.508 0.000 14.402) 19.076 6.743 ( -9.468 0.000 -1.783) 9.635 7.360 ( -13.155 0.000 1.969) 13.302 7.457 ( 8.776 0.000 -4.529) 9.876 7.852 ( -13.910 0.000 18.126) 22.849 8.364 ( -2.762 0.000 -1.798) 3.296 8.842 ( 10.389 0.000 0.839) 10.423 8.872 ( 3.328 0.000 -15.971) 16.314 8.905 ( 6.670 0.000 -13.711) 15.247 9.263 ( -2.553 0.000 -10.154) 10.470 10.110 ( 13.753 0.000 1.069) 13.795 10.392 ( 18.853 0.000 3.472) 19.170 10.409 ( -4.439 0.000 7.585) 8.788 10.694 ( -5.835 0.000 8.190) 10.056 11.111 ( -10.562 0.000 -10.032) 14.567 11.687 ( 7.397 0.000 7.256) 10.361 12.091 ( -18.230 0.000 -2.289) 18.373 12.280 ( -9.436 0.000 3.371) 10.020 18.132 ( 0.516 0.000 -16.307) 16.315 18.147 ( 0.593 0.000 -15.996) 16.007 19.078 ( 7.402 0.000 23.761) 24.887 19.934 ( -19.670 0.000 17.343) 26.224 20.701 ( 1.548 0.000 0.357) 1.589 20.859 ( 3.618 0.000 -12.298) 12.819 20.955 ( -3.466 0.000 0.898) 3.581 21.139 ( -3.652 0.000 -6.874) 7.784 ======================= Grid point 150 (34/50) ======================= q-point: ( 0.43 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 5.835 0.000 9.828) 11.429 1.971 ( -1.435 0.000 12.304) 12.387 2.172 ( 2.316 0.000 -1.303) 2.657 2.174 ( 2.674 0.000 2.296) 3.524 2.429 ( -2.447 0.000 -6.701) 7.134 2.431 ( -1.767 0.000 -8.260) 8.447 2.711 ( 6.627 0.000 1.686) 6.838 2.798 ( 4.421 0.000 -0.529) 4.452 2.801 ( -2.475 0.000 4.156) 4.838 2.827 ( 4.976 0.000 3.255) 5.946 3.295 ( 1.727 0.000 1.930) 2.589 3.321 ( 1.007 0.000 0.739) 1.249 3.396 ( 1.436 0.000 -2.639) 3.004 3.455 ( -1.859 0.000 2.732) 3.304 3.778 ( -3.127 0.000 -2.097) 3.765 3.781 ( -7.261 0.000 -6.831) 9.969 4.083 ( 19.538 0.000 1.890) 19.629 4.386 ( 7.173 0.000 4.957) 8.719 4.496 ( 0.610 0.000 6.572) 6.600 4.576 ( -15.975 0.000 -1.108) 16.013 4.826 ( 5.736 0.000 6.849) 8.933 4.986 ( 13.882 0.000 -0.025) 13.882 4.995 ( -9.051 0.000 0.203) 9.053 5.392 ( -20.118 0.000 4.359) 20.585 6.078 ( 13.598 0.000 -6.701) 15.159 6.100 ( 10.189 0.000 -1.583) 10.311 6.337 ( -5.172 0.000 7.639) 9.225 6.411 ( -9.306 0.000 3.880) 10.083 6.605 ( 0.530 0.000 0.680) 0.863 6.703 ( -3.669 0.000 0.125) 3.671 7.248 ( 6.701 0.000 15.646) 17.021 7.528 ( -15.940 0.000 19.919) 25.512 7.856 ( 21.397 0.000 -9.645) 23.471 8.218 ( -11.824 0.000 -5.458) 13.023 8.955 ( 3.939 0.000 -11.920) 12.554 8.981 ( 2.781 0.000 -5.214) 5.910 9.054 ( 6.524 0.000 -11.964) 13.627 9.182 ( -5.141 0.000 -11.827) 12.896 10.276 ( 1.498 0.000 10.532) 10.638 10.392 ( -9.941 0.000 11.926) 15.525 10.488 ( 12.357 0.000 -0.373) 12.363 10.696 ( -3.719 0.000 1.818) 4.139 11.170 ( 17.900 0.000 -13.437) 22.383 11.638 ( -22.468 0.000 -7.855) 23.802 11.870 ( 8.401 0.000 7.619) 11.342 12.069 ( -10.000 0.000 5.446) 11.387 18.144 ( 0.552 0.000 -16.867) 16.876 18.152 ( -0.117 0.000 -16.690) 16.690 19.274 ( 11.180 0.000 23.237) 25.787 19.557 ( -15.600 0.000 21.562) 26.613 20.759 ( 3.817 0.000 0.129) 3.819 20.856 ( -5.070 0.000 0.313) 5.080 20.946 ( 4.547 0.000 -10.468) 11.413 21.048 ( -4.788 0.000 -8.673) 9.907 ======================= Grid point 155 (35/50) ======================= q-point: ( 0.14 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 4.537 4.537 16.862) 18.042 1.747 ( 7.114 7.114 12.274) 15.870 2.067 ( 1.678 1.678 -0.396) 2.405 2.244 ( 1.550 1.550 -4.736) 5.218 2.246 ( -0.073 -0.073 0.822) 0.829 2.488 ( 1.690 1.690 -4.611) 5.193 2.524 ( -0.567 -0.567 -5.875) 5.930 2.715 ( -1.452 -1.452 -5.625) 5.988 2.763 ( 3.239 3.239 6.897) 8.279 2.782 ( 7.236 7.236 -3.186) 10.718 2.998 ( 6.148 6.148 -0.998) 8.751 3.166 ( 1.521 1.521 -6.100) 6.468 3.413 ( -5.244 -5.244 4.132) 8.489 3.564 ( 5.311 5.311 -1.316) 7.625 3.644 ( -2.324 -2.324 18.304) 18.597 3.677 ( 14.280 14.280 -3.564) 20.507 4.153 ( -4.109 -4.109 -0.851) 5.874 4.260 ( -3.689 -3.689 0.961) 5.305 4.369 ( -2.013 -2.013 9.623) 10.035 4.572 ( 4.647 4.647 5.154) 8.352 4.859 ( -0.747 -0.747 -7.619) 7.692 5.215 ( -8.565 -8.565 -1.493) 12.205 5.244 ( -2.786 -2.786 -7.771) 8.713 5.477 ( 9.669 9.669 -1.785) 13.789 5.678 ( 2.154 2.154 0.349) 3.066 5.880 ( 3.067 3.067 -8.128) 9.213 6.221 ( 20.852 20.852 -13.207) 32.312 6.506 ( 3.115 3.115 18.917) 19.423 6.570 ( -0.760 -0.760 15.814) 15.851 6.847 ( -5.813 -5.813 -1.100) 8.294 7.439 ( -12.494 -12.494 3.666) 18.045 7.465 ( -12.755 -12.755 1.800) 18.128 8.011 ( -8.694 -8.694 15.111) 19.482 8.424 ( 2.345 2.345 -2.370) 4.076 8.689 ( 11.155 11.155 1.537) 15.850 8.821 ( 2.930 2.930 -14.140) 14.734 8.863 ( 3.775 3.775 -15.441) 16.337 9.284 ( -1.456 -1.456 -9.262) 9.488 10.014 ( 9.933 9.933 -0.522) 14.057 10.032 ( 10.315 10.315 2.962) 14.886 10.470 ( -3.882 -3.882 7.735) 9.485 10.744 ( -1.153 -1.153 6.807) 7.000 11.263 ( -12.024 -12.024 -2.015) 17.123 11.628 ( 5.486 5.486 4.102) 8.776 12.227 ( -12.757 -12.757 1.853) 18.136 12.450 ( -2.539 -2.539 0.392) 3.612 18.119 ( -0.081 -0.081 -15.105) 15.105 18.141 ( 0.587 0.587 -16.077) 16.098 19.000 ( 3.847 3.847 23.966) 24.576 20.205 ( -13.387 -13.387 13.604) 23.313 20.691 ( -0.263 -0.263 4.045) 4.062 20.796 ( 1.418 1.418 -16.935) 17.053 20.978 ( 0.040 0.040 0.460) 0.463 21.184 ( -1.835 -1.835 -4.868) 5.517 ======================= Grid point 156 (36/50) ======================= q-point: ( 0.29 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 6.791 2.230 12.206) 14.144 1.907 ( 6.811 2.246 9.984) 12.293 2.131 ( 3.975 2.963 2.933) 5.761 2.203 ( -1.237 2.884 -0.176) 3.143 2.352 ( 5.438 -3.386 -1.491) 6.577 2.473 ( -3.072 -0.868 -4.815) 5.777 2.560 ( 4.464 1.242 -4.084) 6.176 2.695 ( 0.722 -2.474 -5.501) 6.075 2.810 ( 1.497 2.717 4.769) 5.689 2.909 ( 3.574 11.781 0.060) 12.311 3.139 ( 2.233 -1.570 -1.757) 3.247 3.236 ( 1.066 -4.480 -3.030) 5.513 3.409 ( 6.091 0.874 -7.959) 10.061 3.524 ( 0.429 1.836 10.453) 10.622 3.708 ( 7.624 7.068 8.519) 13.441 4.019 ( -2.869 8.159 1.347) 8.753 4.113 ( 14.908 6.717 2.819) 16.593 4.159 ( -4.415 5.406 2.583) 7.443 4.401 ( 4.260 -5.173 8.721) 10.998 4.681 ( 5.883 3.153 2.618) 7.170 4.775 ( -5.982 -2.137 -4.491) 7.779 5.028 ( -8.847 -1.905 -0.234) 9.053 5.165 ( -4.829 -0.339 -5.844) 7.589 5.702 ( 3.711 1.240 2.625) 4.712 5.770 ( 8.992 -0.461 -1.881) 9.198 5.893 ( 0.721 3.516 -4.223) 5.543 6.314 ( -3.213 -6.418 6.432) 9.637 6.530 ( -2.721 -0.823 12.767) 13.079 6.674 ( -9.412 -6.143 -1.512) 11.341 6.808 ( 9.552 15.524 8.820) 20.249 7.164 ( -14.519 -14.213 1.662) 20.385 7.428 ( 18.021 0.022 -7.235) 19.419 7.772 ( -13.095 -7.360 17.993) 23.439 8.441 ( -1.260 5.246 -3.660) 6.519 8.881 ( 5.598 3.169 -7.173) 9.635 8.931 ( 4.755 4.842 -10.558) 12.551 8.947 ( 6.363 3.959 -13.278) 15.247 9.245 ( -2.290 -1.600 -10.060) 10.440 10.192 ( 9.337 7.142 1.571) 11.860 10.375 ( -3.373 -2.850 7.738) 8.909 10.382 ( 15.226 -0.696 4.248) 15.823 10.657 ( -6.509 -3.939 8.047) 11.074 11.016 ( -8.262 -7.210 -7.153) 13.092 11.770 ( 7.189 6.488 2.074) 9.903 11.889 ( -18.143 -15.020 0.646) 23.563 12.337 ( -7.599 1.857 -1.189) 7.913 18.122 ( 0.373 -0.586 -15.459) 15.475 18.149 ( 0.141 -0.012 -16.558) 16.559 19.118 ( 7.212 3.669 24.090) 25.413 19.879 ( -16.001 -4.955 19.440) 25.661 20.696 ( 1.142 -0.506 2.349) 2.660 20.849 ( 3.013 -0.502 -13.540) 13.880 20.936 ( -3.432 -1.696 0.071) 3.828 21.127 ( -3.555 -1.289 -7.724) 8.600 ======================= Grid point 157 (37/50) ======================= q-point: ( 0.43 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 5.258 0.691 9.995) 11.315 1.972 ( -1.318 -0.007 11.691) 11.765 2.195 ( 3.046 2.853 0.192) 4.178 2.232 ( 1.405 4.320 -0.046) 4.543 2.396 ( 0.231 -1.984 -4.955) 5.342 2.435 ( -1.662 0.206 -6.901) 7.102 2.705 ( 9.508 -0.241 0.985) 9.562 2.744 ( 3.228 -2.052 -1.366) 4.061 2.804 ( -1.746 -0.687 2.540) 3.158 2.898 ( -6.066 3.361 3.300) 7.680 3.176 ( 1.720 -5.947 -3.937) 7.336 3.210 ( -1.735 -5.714 -3.194) 6.772 3.455 ( 5.820 5.484 0.051) 7.997 3.601 ( -3.501 9.402 8.969) 13.457 3.921 ( -0.487 12.306 -2.085) 12.491 4.006 ( -6.343 13.417 0.967) 14.872 4.042 ( 20.541 -2.174 1.832) 20.737 4.365 ( -1.322 -3.814 7.397) 8.426 4.498 ( 2.745 1.740 2.600) 4.162 4.581 ( -8.542 0.841 0.877) 8.628 4.873 ( 6.720 4.258 7.267) 10.775 4.945 ( 2.857 -0.042 1.786) 3.370 5.082 ( 3.454 4.874 -2.046) 6.315 5.446 ( -20.245 4.673 7.099) 21.957 6.016 ( 11.169 -3.248 -1.665) 11.750 6.081 ( 11.472 -2.234 -3.805) 12.292 6.227 ( -4.120 -6.877 8.073) 11.377 6.384 ( -11.919 -4.272 1.010) 12.702 6.572 ( 2.895 -3.982 2.498) 5.520 6.757 ( -12.359 0.095 -6.017) 13.746 7.118 ( 12.360 -8.765 19.109) 24.388 7.442 ( -15.979 -6.821 19.642) 26.223 7.955 ( 23.144 8.771 -9.922) 26.665 8.324 ( -11.021 8.367 -6.094) 15.119 8.968 ( 3.401 1.454 -11.455) 12.037 9.005 ( 1.363 1.889 -6.898) 7.281 9.076 ( 5.288 1.880 -12.067) 13.309 9.180 ( -4.034 -0.091 -12.288) 12.934 10.263 ( 0.144 -1.292 10.617) 10.696 10.354 ( -8.361 -3.338 11.475) 14.586 10.491 ( 11.265 0.523 -0.186) 11.279 10.681 ( -3.018 -1.360 1.894) 3.814 11.043 ( 14.482 -10.171 -8.239) 19.521 11.454 ( -21.023 -14.449 -3.047) 25.691 11.954 ( 8.968 6.547 0.854) 11.137 12.151 ( -9.376 5.138 -0.986) 10.737 18.134 ( 0.622 -0.800 -16.141) 16.173 18.146 ( -0.432 -0.600 -16.577) 16.594 19.304 ( 10.399 2.744 23.908) 26.216 19.560 ( -13.693 0.200 22.752) 26.555 20.745 ( 3.398 -1.223 1.286) 3.833 20.832 ( -4.387 -2.103 0.698) 4.914 20.942 ( 4.068 -0.394 -11.827) 12.513 21.037 ( -4.651 -1.016 -9.690) 10.796 ======================= Grid point 163 (38/50) ======================= q-point: ( 0.29 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 3.539 3.539 10.722) 11.832 1.961 ( 2.149 2.149 10.016) 10.467 2.227 ( 5.464 5.464 3.001) 8.290 2.250 ( 1.278 1.278 -1.996) 2.693 2.351 ( 3.111 3.111 0.561) 4.436 2.442 ( -1.910 -1.910 -5.308) 5.956 2.605 ( 1.408 1.408 -2.925) 3.539 2.683 ( 3.282 3.282 -4.359) 6.367 2.811 ( -1.797 -1.797 1.279) 2.845 3.051 ( -6.503 -6.503 -1.022) 9.254 3.081 ( 1.730 1.730 -2.868) 3.770 3.245 ( 6.532 6.532 -5.837) 10.927 3.423 ( -2.595 -2.595 5.467) 6.585 3.637 ( 13.133 13.133 1.328) 18.620 3.853 ( 4.956 4.956 10.716) 12.805 4.203 ( 3.981 3.981 0.022) 5.630 4.206 ( -3.454 -3.454 10.082) 11.203 4.271 ( 5.676 5.676 10.389) 13.129 4.435 ( 12.252 12.252 6.629) 18.552 4.654 ( -4.270 -4.270 -2.010) 6.364 4.753 ( 3.548 3.548 -0.120) 5.019 5.040 ( 1.208 1.208 0.048) 1.709 5.157 ( -0.548 -0.548 -6.173) 6.221 5.758 ( 0.234 0.234 7.244) 7.252 5.793 ( 5.399 5.399 0.309) 7.641 5.950 ( 0.546 0.546 0.117) 0.782 6.194 ( -4.691 -4.691 8.388) 10.695 6.469 ( -4.329 -4.329 11.911) 13.393 6.489 ( -10.512 -10.512 -0.925) 14.895 6.783 ( -8.787 -8.787 17.000) 21.058 6.998 ( -6.861 -6.861 -15.572) 18.348 7.558 ( -12.175 -12.175 16.604) 23.920 7.702 ( 24.328 24.328 -6.243) 34.967 8.529 ( 2.432 2.432 -4.270) 5.483 8.966 ( 4.400 4.400 -9.346) 11.228 9.017 ( 2.883 2.883 -17.942) 18.399 9.050 ( 3.811 3.811 -6.289) 8.282 9.208 ( -1.332 -1.332 -10.905) 11.066 10.289 ( -3.511 -3.511 9.300) 10.542 10.332 ( 1.153 1.153 6.296) 6.504 10.440 ( 7.572 7.572 3.304) 11.206 10.536 ( -4.471 -4.471 3.142) 7.060 10.871 ( -6.089 -6.089 -3.807) 9.415 11.511 ( -19.207 -19.207 0.678) 27.171 11.932 ( 7.842 7.842 -3.874) 11.747 12.325 ( -2.795 -2.795 -5.348) 6.651 18.114 ( -0.165 -0.165 -14.920) 14.922 18.143 ( -0.543 -0.543 -16.464) 16.482 19.226 ( 6.365 6.365 24.849) 26.429 19.738 ( -7.926 -7.926 23.206) 25.771 20.689 ( 0.243 0.243 3.454) 3.471 20.839 ( -1.421 -1.421 -5.444) 5.803 20.901 ( -0.410 -0.410 -9.042) 9.061 21.080 ( -3.083 -3.083 -9.547) 10.496 ======================= Grid point 164 (39/50) ======================= q-point: ( 0.43 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 3.628 0.379 10.017) 10.661 1.967 ( -1.756 -0.611 10.864) 11.022 2.279 ( 2.688 4.446 -2.312) 5.687 2.337 ( -0.422 5.068 -1.041) 5.191 2.378 ( 3.096 0.729 -3.072) 4.422 2.442 ( -0.107 0.393 -2.352) 2.387 2.634 ( 3.152 -3.907 -6.034) 7.849 2.734 ( -5.013 -5.555 -4.655) 8.812 2.809 ( 6.601 5.183 4.878) 9.707 2.927 ( -4.913 -0.689 2.990) 5.792 3.116 ( 2.740 0.710 -6.944) 7.499 3.216 ( -6.029 7.371 -2.433) 9.828 3.564 ( 12.419 1.868 4.959) 13.502 3.789 ( -5.122 7.633 12.197) 15.273 3.960 ( 7.402 -2.748 5.930) 9.875 4.071 ( -4.281 -4.636 7.661) 9.926 4.277 ( 1.519 3.996 -1.755) 4.621 4.329 ( -3.280 8.580 0.377) 9.194 4.532 ( 7.896 3.420 5.121) 10.013 4.693 ( -3.680 10.069 3.182) 11.182 4.957 ( 11.750 3.576 8.416) 14.889 5.042 ( -0.677 8.288 3.506) 9.025 5.185 ( 8.296 4.335 -0.264) 9.364 5.551 ( -18.497 3.676 15.885) 24.658 5.981 ( 10.801 -2.695 -0.284) 11.136 6.022 ( 6.680 0.030 1.992) 6.971 6.118 ( -2.885 -3.452 9.097) 10.149 6.238 ( -12.219 -8.630 0.158) 14.960 6.423 ( 1.945 -8.960 5.451) 10.667 6.596 ( -11.614 -10.745 4.253) 16.384 6.987 ( 9.273 -5.363 -6.272) 12.413 7.266 ( -14.642 -9.726 8.832) 19.672 8.215 ( 20.648 14.724 -3.791) 25.643 8.505 ( -6.306 7.475 -3.533) 10.398 9.020 ( 0.642 3.300 -11.851) 12.318 9.041 ( -0.882 1.188 -9.131) 9.250 9.116 ( 4.151 1.405 -12.272) 13.031 9.188 ( -1.721 0.836 -12.170) 12.319 10.230 ( -0.828 -1.277 9.414) 9.537 10.274 ( -4.545 -3.452 9.684) 11.241 10.516 ( 5.909 1.699 0.229) 6.153 10.641 ( -0.498 -2.158 2.065) 3.029 10.809 ( 6.951 -10.810 -2.667) 13.126 11.111 ( -17.639 -16.550 0.061) 24.188 12.093 ( 7.170 5.910 -7.276) 11.801 12.231 ( -5.695 2.159 -7.680) 9.802 18.116 ( 0.401 -0.696 -15.105) 15.127 18.129 ( -0.703 -0.879 -15.778) 15.818 19.380 ( 7.991 4.112 25.513) 27.049 19.559 ( -8.669 -0.517 25.306) 26.754 20.716 ( 2.288 -1.201 2.823) 3.827 20.779 ( -3.379 -2.582 1.755) 4.601 20.934 ( 2.798 -0.209 -14.190) 14.465 21.005 ( -3.698 -1.901 -11.983) 12.684 ======================= Grid point 171 (40/50) ======================= q-point: ( 0.43 0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 0.946 0.946 9.888) 9.978 1.944 ( -1.422 -1.422 10.286) 10.480 2.357 ( 2.737 2.737 -4.484) 5.923 2.396 ( -0.344 -0.344 -3.865) 3.896 2.435 ( 3.612 3.612 -0.019) 5.108 2.463 ( 1.654 1.654 3.071) 3.860 2.576 ( -1.337 -1.337 -9.205) 9.397 2.613 ( -4.793 -4.793 -10.381) 12.398 2.881 ( 1.292 1.292 2.925) 3.449 2.901 ( -1.158 -1.158 0.323) 1.669 3.236 ( 10.038 10.038 -2.768) 14.463 3.431 ( 1.749 1.749 5.550) 6.076 3.511 ( 3.675 3.675 -0.832) 5.263 3.799 ( -13.377 -13.377 4.367) 19.416 3.926 ( 1.497 1.497 16.483) 16.618 3.944 ( -0.054 -0.054 14.315) 14.316 4.345 ( 2.139 2.139 -1.184) 3.249 4.380 ( -1.258 -1.258 -0.570) 1.869 4.751 ( 12.173 12.173 0.947) 17.242 4.882 ( 2.435 2.435 -4.970) 6.047 5.057 ( 6.950 6.950 8.690) 13.120 5.174 ( -0.543 -0.543 -4.514) 4.579 5.289 ( 9.237 9.237 25.279) 28.455 5.518 ( -8.139 -8.139 27.311) 29.637 5.942 ( 1.775 1.775 2.040) 3.235 6.015 ( -4.004 -4.004 9.415) 10.987 6.054 ( -1.841 -1.841 12.474) 12.742 6.071 ( -6.337 -6.337 3.955) 9.796 6.324 ( 3.385 3.385 3.742) 6.076 6.455 ( -4.857 -4.857 15.613) 17.057 6.896 ( 0.120 0.120 -31.264) 31.265 7.039 ( -10.781 -10.781 -12.816) 19.917 8.502 ( 10.240 10.240 1.478) 14.557 8.601 ( 0.705 0.705 0.061) 0.999 9.059 ( 1.249 1.249 -10.938) 11.080 9.086 ( 0.569 0.569 -14.091) 14.114 9.135 ( 1.992 1.992 -7.956) 8.440 9.189 ( -1.421 -1.421 -10.367) 10.560 10.225 ( 0.566 0.566 5.746) 5.802 10.233 ( -0.380 -0.380 5.922) 5.947 10.535 ( 0.247 0.247 0.275) 0.445 10.605 ( -5.623 -5.623 -0.447) 7.964 10.653 ( 2.433 2.433 3.295) 4.764 10.805 ( -11.172 -11.172 1.917) 15.916 12.194 ( 3.559 3.559 -11.374) 12.438 12.243 ( -0.965 -0.965 -11.368) 11.449 18.108 ( -0.091 -0.091 -14.583) 14.583 18.113 ( -0.552 -0.552 -14.881) 14.901 19.467 ( 3.761 3.761 27.009) 27.527 19.531 ( -2.193 -2.193 27.126) 27.303 20.705 ( 0.320 0.320 3.176) 3.208 20.730 ( -1.907 -1.907 2.813) 3.897 20.938 ( 0.701 0.701 -15.188) 15.220 20.965 ( -1.728 -1.728 -14.218) 14.426 ======================= Grid point 196 (41/50) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 -0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.532 ( -0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 3.344 ( -0.000 0.000 0.000) 0.000 3.344 ( 0.000 0.000 0.000) 0.000 3.570 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.541 ( 0.000 -0.000 0.000) 0.000 4.541 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 4.753 ( 0.000 0.000 0.000) 0.000 4.753 ( 0.000 0.000 0.000) 0.000 5.243 ( 0.000 0.000 0.000) 0.000 5.417 ( -0.000 -0.000 0.000) 0.000 5.417 ( 0.000 0.000 0.000) 0.000 5.601 ( 0.000 0.000 0.000) 0.000 5.692 ( 0.000 0.000 0.000) 0.000 6.790 ( -0.000 -0.000 0.000) 0.000 6.790 ( 0.000 0.000 0.000) 0.000 6.964 ( 0.000 -0.000 0.000) 0.000 7.853 ( 0.000 0.000 0.000) 0.000 7.892 ( -0.000 -0.000 0.000) 0.000 8.300 ( -0.000 0.000 0.000) 0.000 8.300 ( 0.000 0.000 0.000) 0.000 8.382 ( 0.000 0.000 0.000) 0.000 8.626 ( 0.000 0.000 0.000) 0.000 8.626 ( 0.000 0.000 0.000) 0.000 9.204 ( 0.000 0.000 0.000) 0.000 9.776 ( -0.000 -0.000 0.000) 0.000 9.776 ( 0.000 0.000 0.000) 0.000 10.640 ( 0.000 0.000 0.000) 0.000 10.777 ( -0.000 0.000 0.000) 0.000 11.575 ( -0.000 -0.000 0.000) 0.000 11.577 ( -0.000 0.000 0.000) 0.000 12.535 ( 0.000 0.000 0.000) 0.000 12.535 ( -0.000 0.000 0.000) 0.000 17.956 ( 0.000 0.000 0.000) 0.000 17.956 ( -0.000 0.000 0.000) 0.000 19.224 ( -0.000 -0.000 0.000) 0.000 20.522 ( -0.000 0.000 0.000) 0.000 20.744 ( -0.000 0.000 0.000) 0.000 20.744 ( -0.000 -0.000 0.000) 0.000 20.801 ( 0.000 0.000 0.000) 0.000 21.235 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 198 (42/50) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 3.308 0.000 -0.000) 3.308 1.843 ( 4.473 0.000 0.000) 4.473 1.998 ( 1.819 0.000 0.000) 1.819 2.237 ( 9.123 0.000 -0.000) 9.123 2.241 ( 8.711 0.000 -0.000) 8.711 2.350 ( -1.612 0.000 -0.000) 1.612 2.373 ( 1.052 0.000 0.000) 1.052 2.616 ( 3.675 0.000 0.000) 3.675 2.705 ( -3.225 0.000 0.000) 3.225 2.885 ( 5.102 0.000 -0.000) 5.102 2.899 ( 0.058 0.000 0.000) 0.058 3.078 ( 7.667 0.000 0.000) 7.667 3.339 ( -0.464 0.000 0.000) 0.464 3.529 ( 6.655 0.000 0.000) 6.655 3.556 ( 9.867 0.000 0.000) 9.867 4.104 ( -18.730 0.000 0.000) 18.730 4.117 ( -4.393 0.000 -0.000) 4.393 4.238 ( -6.745 0.000 0.000) 6.745 4.559 ( 1.585 0.000 0.000) 1.585 4.580 ( 3.660 0.000 -0.000) 3.660 4.739 ( -0.960 0.000 0.000) 0.960 5.135 ( 0.037 0.000 0.000) 0.037 5.308 ( -9.090 0.000 -0.000) 9.090 5.339 ( 17.771 0.000 0.000) 17.771 5.674 ( 5.846 0.000 0.000) 5.846 5.730 ( 2.661 0.000 0.000) 2.661 5.734 ( 30.093 0.000 -0.000) 30.093 6.751 ( -3.322 0.000 0.000) 3.322 6.767 ( -1.610 0.000 -0.000) 1.610 6.900 ( -5.938 0.000 0.000) 5.938 7.635 ( -15.642 0.000 0.000) 15.642 7.665 ( -15.137 0.000 0.000) 15.137 8.258 ( -4.386 0.000 -0.000) 4.386 8.384 ( -0.263 0.000 -0.000) 0.263 8.540 ( 14.117 0.000 0.000) 14.117 8.613 ( -0.294 0.000 0.000) 0.294 8.670 ( 4.694 0.000 0.000) 4.694 9.194 ( -1.133 0.000 0.000) 1.133 9.868 ( 8.542 0.000 0.000) 8.542 9.980 ( 17.338 0.000 0.000) 17.338 10.597 ( -3.857 0.000 0.000) 3.857 10.805 ( 2.095 0.000 0.000) 2.095 11.393 ( -16.355 0.000 0.000) 16.355 11.629 ( 4.856 0.000 0.000) 4.856 12.411 ( -11.434 0.000 0.000) 11.434 12.475 ( -5.469 0.000 0.000) 5.469 17.955 ( -0.109 0.000 0.000) 0.109 17.963 ( 0.523 0.000 0.000) 0.523 19.263 ( 3.644 0.000 0.000) 3.644 20.473 ( -15.617 0.000 0.000) 15.617 20.544 ( 2.025 0.000 -0.000) 2.025 20.751 ( 0.746 0.000 0.000) 0.746 20.958 ( 5.214 0.000 0.000) 5.214 21.168 ( -5.923 0.000 0.000) 5.923 ======================= Grid point 200 (43/50) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 5.674 0.000 -0.000) 5.674 1.976 ( 7.717 0.000 0.000) 7.717 2.056 ( 3.547 0.000 0.000) 3.547 2.295 ( -3.644 0.000 0.000) 3.644 2.361 ( -1.298 0.000 -0.000) 1.298 2.395 ( -0.428 0.000 0.000) 0.428 2.482 ( 12.971 0.000 0.000) 12.971 2.684 ( 8.609 0.000 -0.000) 8.609 2.701 ( 2.692 0.000 0.000) 2.692 2.896 ( -0.484 0.000 -0.000) 0.484 3.156 ( 13.891 0.000 0.000) 13.891 3.208 ( 5.130 0.000 0.000) 5.130 3.326 ( -0.762 0.000 -0.000) 0.762 3.499 ( -0.401 0.000 0.000) 0.401 3.862 ( -1.887 0.000 0.000) 1.887 3.978 ( -8.503 0.000 -0.000) 8.503 4.008 ( -14.723 0.000 0.000) 14.723 4.044 ( 24.845 0.000 -0.000) 24.845 4.592 ( 1.013 0.000 0.000) 1.013 4.700 ( 8.254 0.000 0.000) 8.254 4.731 ( -0.129 0.000 0.000) 0.129 5.053 ( -14.127 0.000 -0.000) 14.127 5.077 ( -3.653 0.000 0.000) 3.653 5.678 ( 15.266 0.000 -0.000) 15.266 5.725 ( -5.469 0.000 -0.000) 5.469 5.840 ( 9.727 0.000 0.000) 9.727 6.351 ( 16.108 0.000 0.000) 16.108 6.664 ( -5.549 0.000 0.000) 5.549 6.726 ( -8.943 0.000 0.000) 8.943 6.782 ( 3.977 0.000 0.000) 3.977 7.386 ( -3.937 0.000 -0.000) 3.937 7.402 ( -3.874 0.000 0.000) 3.874 8.092 ( -11.296 0.000 0.000) 11.296 8.334 ( -5.411 0.000 -0.000) 5.411 8.657 ( 4.936 0.000 0.000) 4.936 8.738 ( 6.481 0.000 0.000) 6.481 8.854 ( 9.260 0.000 0.000) 9.260 9.146 ( -3.505 0.000 0.000) 3.505 10.121 ( 14.610 0.000 0.000) 14.610 10.429 ( 23.564 0.000 0.000) 23.564 10.496 ( -4.898 0.000 0.000) 4.898 10.832 ( -0.333 0.000 -0.000) 0.333 10.959 ( -22.144 0.000 0.000) 22.144 11.762 ( 6.761 0.000 0.000) 6.761 12.070 ( -19.678 0.000 0.000) 19.678 12.319 ( -8.647 0.000 0.000) 8.647 17.954 ( 0.089 0.000 0.000) 0.089 17.972 ( 0.192 0.000 0.000) 0.192 19.376 ( 6.972 0.000 0.000) 6.972 20.132 ( -15.962 0.000 -0.000) 15.962 20.607 ( 3.822 0.000 -0.000) 3.822 20.782 ( 2.308 0.000 0.000) 2.308 21.000 ( -0.876 0.000 0.000) 0.876 21.011 ( -8.187 0.000 -0.000) 8.187 ======================= Grid point 202 (44/50) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 6.500 0.000 -0.000) 6.500 2.146 ( 4.873 0.000 0.000) 4.873 2.150 ( 6.867 0.000 0.000) 6.867 2.201 ( -3.839 0.000 0.000) 3.839 2.261 ( -5.811 0.000 -0.000) 5.811 2.322 ( -6.150 0.000 0.000) 6.150 2.748 ( 11.073 0.000 0.000) 11.073 2.792 ( 4.704 0.000 0.000) 4.704 2.868 ( -2.344 0.000 0.000) 2.344 2.870 ( 2.700 0.000 -0.000) 2.700 3.283 ( 1.801 0.000 0.000) 1.801 3.307 ( -0.929 0.000 0.000) 0.929 3.340 ( 8.811 0.000 -0.000) 8.811 3.571 ( 7.406 0.000 0.000) 7.406 3.649 ( -17.790 0.000 0.000) 17.790 3.772 ( -10.368 0.000 0.000) 10.368 4.099 ( 20.635 0.000 0.000) 20.635 4.453 ( 11.529 0.000 0.000) 11.529 4.554 ( -19.144 0.000 0.000) 19.144 4.582 ( -2.396 0.000 -0.000) 2.396 4.896 ( 2.119 0.000 0.000) 2.119 4.986 ( -4.796 0.000 0.000) 4.796 4.995 ( 20.281 0.000 0.000) 20.281 5.451 ( -19.431 0.000 0.000) 19.431 5.995 ( 13.426 0.000 0.000) 13.426 6.058 ( 8.740 0.000 0.000) 8.740 6.400 ( -4.533 0.000 0.000) 4.533 6.444 ( -11.259 0.000 0.000) 11.259 6.646 ( -0.149 0.000 0.000) 0.149 6.718 ( -6.998 0.000 0.000) 6.998 7.498 ( 11.438 0.000 0.000) 11.438 7.692 ( 23.598 0.000 -0.000) 23.598 7.801 ( -15.298 0.000 0.000) 15.298 8.121 ( -15.250 0.000 -0.000) 15.250 8.806 ( 7.729 0.000 0.000) 7.729 8.868 ( 4.470 0.000 0.000) 4.470 8.962 ( 1.348 0.000 0.000) 1.348 9.047 ( -5.580 0.000 0.000) 5.580 10.431 ( 0.088 0.000 0.000) 0.088 10.448 ( 15.034 0.000 -0.000) 15.034 10.562 ( -13.123 0.000 0.000) 13.123 10.703 ( -7.176 0.000 0.000) 7.176 11.002 ( 24.852 0.000 -0.000) 24.852 11.551 ( -25.084 0.000 0.000) 25.084 11.954 ( 7.703 0.000 0.000) 7.703 12.131 ( -8.758 0.000 0.000) 8.758 17.960 ( 0.432 0.000 0.000) 0.432 17.969 ( -0.384 0.000 0.000) 0.384 19.559 ( 10.302 0.000 0.000) 10.302 19.814 ( -13.648 0.000 -0.000) 13.648 20.706 ( 5.553 0.000 -0.000) 5.553 20.843 ( -7.337 0.000 0.000) 7.337 20.851 ( 4.042 0.000 0.000) 4.042 20.941 ( -4.081 0.000 -0.000) 4.081 ======================= Grid point 212 (45/50) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 3.756 3.756 0.000) 5.312 1.879 ( 3.682 3.682 0.000) 5.208 2.010 ( 1.305 1.305 -0.000) 1.846 2.250 ( 5.924 5.924 -0.000) 8.378 2.351 ( -0.585 -0.585 0.000) 0.827 2.356 ( 3.893 3.893 -0.000) 5.505 2.367 ( 0.476 0.476 0.000) 0.674 2.647 ( -2.853 -2.853 -0.000) 4.035 2.752 ( 9.105 9.105 0.000) 12.877 2.907 ( -0.031 -0.031 -0.000) 0.044 2.916 ( 7.292 7.292 0.000) 10.313 3.101 ( 0.836 0.836 0.000) 1.183 3.407 ( -5.242 -5.242 0.000) 7.413 3.565 ( 6.220 6.220 0.000) 8.797 3.644 ( 16.292 16.292 0.000) 23.041 3.906 ( -11.942 -11.942 0.000) 16.889 4.177 ( 3.410 3.410 0.000) 4.823 4.255 ( -2.107 -2.107 0.000) 2.980 4.511 ( -1.146 -1.146 -0.000) 1.621 4.641 ( 3.191 3.191 0.000) 4.513 4.740 ( -1.541 -1.541 0.000) 2.179 5.113 ( -1.886 -1.886 0.000) 2.667 5.194 ( -7.390 -7.390 0.000) 10.451 5.454 ( 9.905 9.905 0.000) 14.007 5.685 ( 2.294 2.294 0.000) 3.244 5.782 ( 3.947 3.947 -0.000) 5.582 6.079 ( 23.301 23.301 -0.000) 32.953 6.734 ( 2.362 2.362 -0.000) 3.341 6.767 ( -1.485 -1.485 -0.000) 2.100 6.836 ( -5.968 -5.968 -0.000) 8.440 7.470 ( -12.323 -12.323 0.000) 17.428 7.483 ( -14.824 -14.824 0.000) 20.964 8.199 ( -5.635 -5.635 -0.000) 7.970 8.418 ( 2.077 2.077 0.000) 2.938 8.634 ( 0.977 0.977 0.000) 1.382 8.643 ( 5.063 5.063 0.000) 7.160 8.719 ( 7.842 7.842 0.000) 11.090 9.182 ( -1.282 -1.282 0.000) 1.813 10.009 ( 9.381 9.381 0.000) 13.267 10.064 ( 10.569 10.569 0.000) 14.947 10.557 ( -3.531 -3.531 0.000) 4.993 10.823 ( 1.292 1.292 -0.000) 1.828 11.231 ( -14.354 -14.354 0.000) 20.300 11.679 ( 4.449 4.449 0.000) 6.292 12.249 ( -13.062 -13.062 0.000) 18.473 12.456 ( -3.572 -3.572 0.000) 5.052 17.955 ( -0.059 -0.059 0.000) 0.084 17.965 ( 0.223 0.223 0.000) 0.316 19.305 ( 3.801 3.801 0.000) 5.376 20.362 ( -9.743 -9.743 -0.000) 13.779 20.563 ( 1.744 1.744 -0.000) 2.466 20.732 ( -0.429 -0.429 0.000) 0.607 20.994 ( 1.720 1.720 0.000) 2.433 21.110 ( -5.101 -5.101 0.000) 7.214 ======================= Grid point 214 (46/50) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 5.117 3.596 0.000) 6.254 2.008 ( 7.674 2.728 0.000) 8.145 2.058 ( 3.136 0.247 -0.000) 3.146 2.303 ( -3.486 1.158 0.000) 3.673 2.349 ( -3.746 -1.817 -0.000) 4.163 2.407 ( 1.256 0.718 -0.000) 1.447 2.464 ( 12.941 3.176 0.000) 13.325 2.627 ( 1.503 -4.693 -0.000) 4.928 2.892 ( -1.522 -1.058 -0.000) 1.853 2.907 ( 7.475 14.843 0.000) 16.619 3.108 ( 0.013 -4.240 0.000) 4.240 3.232 ( 15.060 8.060 0.000) 17.082 3.251 ( -7.241 -10.875 -0.000) 13.065 3.683 ( 6.509 16.278 -0.000) 17.531 3.741 ( 0.040 -7.283 0.000) 7.283 4.113 ( -11.122 5.842 0.000) 12.564 4.143 ( 24.331 10.706 -0.000) 26.583 4.168 ( -4.362 13.369 -0.000) 14.062 4.560 ( 4.843 -2.316 -0.000) 5.369 4.678 ( -4.135 -6.519 0.000) 7.720 4.722 ( 6.099 1.566 0.000) 6.297 5.019 ( -8.122 -0.964 0.000) 8.180 5.066 ( -3.146 -1.195 0.000) 3.365 5.708 ( 12.851 2.558 -0.000) 13.103 5.788 ( 8.115 -2.221 0.000) 8.414 5.812 ( -3.928 7.712 -0.000) 8.655 6.355 ( 1.666 -2.556 0.000) 3.051 6.648 ( -10.864 -5.231 -0.000) 12.058 6.703 ( -4.108 -1.351 -0.000) 4.325 6.929 ( -1.604 11.465 0.000) 11.577 7.263 ( -3.853 -12.012 0.000) 12.615 7.283 ( 13.064 -3.604 -0.000) 13.552 8.008 ( -12.325 -7.865 -0.000) 14.621 8.421 ( -2.962 6.804 -0.000) 7.421 8.678 ( 4.135 1.694 0.000) 4.469 8.755 ( 6.047 1.841 0.000) 6.321 8.909 ( 7.330 4.597 0.000) 8.652 9.131 ( -3.600 -1.496 -0.000) 3.898 10.205 ( 10.886 7.486 0.000) 13.212 10.426 ( 20.282 -0.015 0.000) 20.282 10.465 ( -4.463 -2.752 0.000) 5.244 10.830 ( -1.309 -0.426 -0.000) 1.377 10.853 ( -19.154 -9.377 0.000) 21.326 11.796 ( 3.815 2.385 0.000) 4.499 11.898 ( -16.936 -13.449 0.000) 21.627 12.328 ( -7.867 -0.741 0.000) 7.902 17.954 ( 0.015 -0.047 0.000) 0.049 17.969 ( 0.050 -0.232 0.000) 0.237 19.420 ( 7.026 4.017 0.000) 8.094 20.109 ( -13.080 -2.311 -0.000) 13.283 20.617 ( 3.338 0.985 -0.000) 3.480 20.751 ( 2.218 -2.197 0.000) 3.122 20.974 ( -7.160 -3.293 0.000) 7.881 20.992 ( -2.039 -1.122 -0.000) 2.327 ======================= Grid point 216 (47/50) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 5.947 2.449 -0.000) 6.432 2.139 ( 4.459 -0.658 0.000) 4.508 2.188 ( 8.480 2.158 0.000) 8.750 2.209 ( -4.897 2.183 0.000) 5.362 2.244 ( -5.312 -1.565 -0.000) 5.538 2.355 ( -5.974 2.885 0.000) 6.634 2.718 ( 5.951 -6.271 -0.000) 8.645 2.754 ( 13.229 3.255 -0.000) 13.624 2.832 ( -4.258 -3.959 -0.000) 5.814 2.967 ( -4.761 7.343 -0.000) 8.751 3.108 ( 0.281 -7.940 0.000) 7.945 3.138 ( -3.114 -11.295 0.000) 11.717 3.453 ( 11.481 9.640 -0.000) 14.991 3.758 ( -13.970 8.706 -0.000) 16.461 3.844 ( 8.335 17.626 0.000) 19.498 4.023 ( -8.175 16.504 -0.000) 18.418 4.064 ( 18.369 -2.874 0.000) 18.593 4.474 ( -16.408 -7.420 -0.000) 18.008 4.509 ( 9.048 4.964 0.000) 10.321 4.608 ( -1.189 2.839 -0.000) 3.078 4.928 ( 0.842 2.987 0.000) 3.104 4.992 ( -3.853 0.714 0.000) 3.919 5.044 ( 23.603 5.091 0.000) 24.146 5.545 ( -20.385 8.934 -0.000) 22.257 5.966 ( 11.464 -2.288 0.000) 11.690 6.018 ( 10.346 -2.633 -0.000) 10.676 6.301 ( -4.930 -6.469 0.000) 8.133 6.392 ( -11.886 -5.405 -0.000) 13.057 6.633 ( -1.521 -2.658 -0.000) 3.063 6.699 ( -9.082 -3.934 0.000) 9.897 7.367 ( 12.386 -11.983 0.000) 17.234 7.694 ( -16.445 -9.974 0.000) 19.233 7.825 ( 25.800 12.981 -0.000) 28.882 8.250 ( -13.794 11.122 -0.000) 17.720 8.807 ( 7.130 -0.012 0.000) 7.130 8.880 ( 3.853 1.222 0.000) 4.042 8.979 ( -0.171 1.218 0.000) 1.230 9.039 ( -4.433 -0.335 0.000) 4.446 10.405 ( -0.078 -2.331 -0.000) 2.333 10.465 ( 12.743 1.526 0.000) 12.834 10.513 ( -11.046 -4.273 -0.000) 11.844 10.693 ( -6.376 -1.073 0.000) 6.466 10.926 ( 20.956 -6.481 -0.000) 21.935 11.414 ( -23.231 -11.869 0.000) 26.088 11.973 ( 7.909 1.759 0.000) 8.102 12.148 ( -8.580 0.950 0.000) 8.632 17.957 ( 0.334 -0.196 0.000) 0.387 17.965 ( -0.351 -0.329 0.000) 0.481 19.600 ( 9.845 3.639 0.000) 10.496 19.836 ( -12.238 1.830 -0.000) 12.374 20.705 ( 4.916 -0.106 -0.000) 4.917 20.822 ( 4.220 -2.482 0.000) 4.896 20.826 ( -6.500 -1.512 0.000) 6.674 20.918 ( -4.467 -2.185 -0.000) 4.973 ======================= Grid point 228 (48/50) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 4.756 4.756 -0.000) 6.726 2.075 ( 1.530 1.530 0.000) 2.163 2.086 ( 5.544 5.544 -0.000) 7.840 2.286 ( -3.871 -3.871 0.000) 5.474 2.334 ( -0.042 -0.042 -0.000) 0.060 2.422 ( 1.880 1.880 -0.000) 2.659 2.562 ( -1.392 -1.392 -0.000) 1.969 2.633 ( 11.723 11.723 0.000) 16.579 2.826 ( -5.802 -5.802 -0.000) 8.205 3.035 ( -7.254 -7.254 0.000) 10.259 3.037 ( -2.826 -2.826 0.000) 3.997 3.186 ( 9.998 9.998 -0.000) 14.140 3.451 ( 5.946 5.946 -0.000) 8.410 3.674 ( 7.310 7.310 0.000) 10.338 3.973 ( 10.373 10.373 -0.000) 14.670 4.183 ( -1.176 -1.176 0.000) 1.663 4.373 ( 3.720 3.720 -0.000) 5.261 4.456 ( -12.054 -12.054 0.000) 17.047 4.457 ( 8.312 8.312 -0.000) 11.755 4.653 ( 20.585 20.585 -0.000) 29.112 4.752 ( 1.972 1.972 0.000) 2.789 5.026 ( 0.272 0.272 0.000) 0.385 5.040 ( -0.834 -0.834 0.000) 1.180 5.795 ( 6.078 6.078 0.000) 8.595 5.799 ( 3.485 3.485 0.000) 4.929 5.986 ( 5.069 5.069 -0.000) 7.169 6.279 ( -3.437 -3.437 0.000) 4.861 6.477 ( -10.144 -10.144 -0.000) 14.345 6.628 ( -5.284 -5.284 -0.000) 7.472 6.798 ( -15.926 -15.926 0.000) 22.523 6.984 ( -10.449 -10.449 0.000) 14.777 7.647 ( 28.055 28.055 -0.000) 39.676 7.762 ( -15.172 -15.172 0.000) 21.457 8.552 ( 3.930 3.930 -0.000) 5.557 8.722 ( 2.761 2.761 0.000) 3.904 8.829 ( 4.889 4.889 0.000) 6.915 9.000 ( 2.434 2.434 0.000) 3.442 9.084 ( -2.377 -2.377 -0.000) 3.361 10.388 ( 6.687 6.687 0.000) 9.457 10.394 ( -3.500 -3.500 0.000) 4.950 10.475 ( 7.702 7.702 0.000) 10.892 10.610 ( -12.009 -12.009 -0.000) 16.983 10.796 ( -3.215 -3.215 0.000) 4.547 11.518 ( -19.435 -19.435 0.000) 27.485 11.898 ( 5.235 5.235 0.000) 7.403 12.268 ( -4.577 -4.577 0.000) 6.473 17.952 ( -0.065 -0.065 0.000) 0.092 17.964 ( -0.261 -0.261 0.000) 0.369 19.538 ( 6.844 6.844 0.000) 9.679 20.025 ( -5.630 -5.630 -0.000) 7.962 20.649 ( 2.021 2.021 -0.000) 2.858 20.723 ( 0.110 0.110 0.000) 0.155 20.885 ( -4.767 -4.767 0.000) 6.742 20.943 ( -3.464 -3.464 -0.000) 4.898 ======================= Grid point 230 (49/50) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 2.987 -0.557 0.000) 3.039 2.161 ( 4.346 4.234 -0.000) 6.068 2.199 ( -4.006 -2.467 0.000) 4.705 2.219 ( 2.835 2.068 -0.000) 3.509 2.303 ( 1.560 4.715 -0.000) 4.966 2.431 ( -4.742 3.817 0.000) 6.087 2.575 ( 3.859 -5.919 -0.000) 7.066 2.682 ( -6.012 -9.543 0.000) 11.279 2.916 ( 13.910 11.518 -0.000) 18.060 2.963 ( -0.552 -5.100 -0.000) 5.129 2.983 ( -2.061 -4.405 0.000) 4.863 3.180 ( -9.561 12.859 0.000) 16.024 3.626 ( 14.411 2.311 -0.000) 14.595 3.939 ( -3.953 6.878 0.000) 7.933 4.026 ( 3.881 0.677 -0.000) 3.939 4.159 ( 7.681 10.857 -0.000) 13.299 4.261 ( -8.678 -11.319 0.000) 14.263 4.305 ( -5.943 7.887 -0.000) 9.876 4.633 ( 6.651 6.583 -0.000) 9.359 4.726 ( -2.331 6.903 0.000) 7.286 5.017 ( -0.067 4.861 0.000) 4.861 5.029 ( -0.783 3.265 0.000) 3.358 5.265 ( 29.957 17.256 -0.000) 34.572 5.829 ( -20.333 17.313 -0.000) 26.705 5.937 ( 9.262 0.411 0.000) 9.271 5.970 ( 9.313 -1.858 0.000) 9.497 6.189 ( -6.704 -3.140 0.000) 7.403 6.240 ( -11.288 -8.257 -0.000) 13.986 6.511 ( -5.152 -10.301 -0.000) 11.518 6.519 ( -6.193 -10.051 0.000) 11.806 7.012 ( 13.092 -20.683 0.000) 24.478 7.386 ( -19.303 -18.617 0.000) 26.818 8.203 ( 21.999 20.317 -0.000) 29.945 8.523 ( -7.804 12.713 -0.000) 14.917 8.806 ( 5.034 0.146 0.000) 5.036 8.902 ( -1.566 -0.184 0.000) 1.576 8.996 ( 1.705 1.271 0.000) 2.126 9.058 ( -1.805 1.708 0.000) 2.485 10.344 ( -0.501 -3.094 0.000) 3.134 10.403 ( -6.518 -5.457 0.000) 8.501 10.506 ( 6.679 2.034 -0.000) 6.982 10.656 ( -4.228 -2.177 0.000) 4.756 10.766 ( 11.884 -7.548 -0.000) 14.078 11.109 ( -18.300 -15.354 0.000) 23.888 12.020 ( 6.072 2.472 0.000) 6.556 12.151 ( -6.116 -0.772 0.000) 6.165 17.953 ( 0.152 -0.204 0.000) 0.254 17.958 ( -0.290 -0.349 0.000) 0.454 19.701 ( 8.241 5.472 0.000) 9.892 19.877 ( -8.016 1.564 0.000) 8.167 20.704 ( 3.211 0.139 0.000) 3.214 20.763 ( 3.437 -2.533 0.000) 4.269 20.785 ( -4.390 -2.155 0.000) 4.891 20.853 ( -4.657 -3.697 -0.000) 5.946 ======================= Grid point 244 (50/50) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 3.39e-05 3.39e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 0.628 0.628 0.000) 0.888 2.151 ( -1.884 -1.884 0.000) 2.665 2.249 ( 3.778 3.778 -0.000) 5.343 2.289 ( 3.109 3.109 -0.000) 4.397 2.350 ( 0.563 0.563 -0.000) 0.796 2.471 ( -7.394 -7.394 0.000) 10.457 2.500 ( 1.419 1.419 -0.000) 2.007 2.522 ( -0.502 -0.502 0.000) 0.710 2.896 ( -1.312 -1.312 -0.000) 1.855 2.910 ( -2.398 -2.398 -0.000) 3.392 3.206 ( 14.817 14.817 0.000) 20.955 3.500 ( 4.011 4.011 0.000) 5.673 3.500 ( 1.023 1.023 0.000) 1.447 3.855 ( -15.260 -15.260 0.000) 21.581 4.098 ( 5.215 5.215 0.000) 7.375 4.153 ( -0.310 -0.310 -0.000) 0.438 4.314 ( 4.506 4.506 0.000) 6.373 4.368 ( -0.504 -0.504 0.000) 0.713 4.769 ( 4.987 4.987 -0.000) 7.052 4.814 ( 0.936 0.936 0.000) 1.324 5.104 ( 3.430 3.430 0.000) 4.851 5.117 ( 2.664 2.664 0.000) 3.767 5.756 ( 26.475 26.475 -0.000) 37.441 5.959 ( 1.759 1.759 0.000) 2.488 6.008 ( 6.504 6.504 0.000) 9.198 6.062 ( -7.273 -7.273 0.000) 10.286 6.156 ( 2.339 2.339 -0.000) 3.308 6.184 ( -1.064 -1.064 0.000) 1.504 6.243 ( -8.336 -8.336 0.000) 11.789 6.334 ( -8.118 -8.118 -0.000) 11.481 6.615 ( -5.748 -5.748 0.000) 8.129 6.935 ( -22.661 -22.661 0.000) 32.047 8.585 ( 13.428 13.428 0.000) 18.991 8.705 ( 2.476 2.476 -0.000) 3.501 8.822 ( 1.450 1.450 0.000) 2.051 8.866 ( -2.434 -2.434 -0.000) 3.442 9.047 ( 2.614 2.614 0.000) 3.697 9.079 ( -0.158 -0.158 0.000) 0.224 10.293 ( -1.158 -1.158 0.000) 1.637 10.310 ( -2.807 -2.807 0.000) 3.970 10.532 ( 0.842 0.842 -0.000) 1.190 10.593 ( -4.509 -4.509 0.000) 6.376 10.689 ( 2.416 2.416 0.000) 3.417 10.826 ( -10.194 -10.194 0.000) 14.417 12.072 ( 2.412 2.412 0.000) 3.411 12.120 ( -1.980 -1.980 0.000) 2.800 17.950 ( -0.022 -0.022 0.000) 0.031 17.952 ( -0.189 -0.189 0.000) 0.268 19.813 ( 4.675 4.675 0.000) 6.612 19.881 ( -1.463 -1.463 0.000) 2.068 20.714 ( 0.866 0.866 0.000) 1.225 20.735 ( 0.285 0.285 0.000) 0.403 20.742 ( -1.763 -1.763 0.000) 2.494 20.775 ( -3.203 -3.203 -0.000) 4.530 =================== 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 3/21168 10.0 1249.691 1249.691 908.887 0.000 0.000 0.000 3/21168 20.0 196.315 196.315 168.411 0.000 0.000 0.000 3/21168 30.0 67.989 67.989 67.378 0.000 -0.000 0.000 3/21168 40.0 35.535 35.535 37.292 0.000 -0.000 0.000 3/21168 50.0 22.986 22.986 24.671 0.000 -0.000 0.000 3/21168 60.0 16.791 16.791 18.161 0.000 -0.000 0.000 3/21168 70.0 13.208 13.208 14.309 0.000 -0.000 0.000 3/21168 80.0 10.900 10.900 11.804 0.000 -0.000 0.000 3/21168 90.0 9.298 9.298 10.060 0.000 -0.000 0.000 3/21168 100.0 8.124 8.124 8.784 0.000 -0.000 0.000 3/21168 110.0 7.227 7.227 7.813 0.000 -0.000 0.000 3/21168 120.0 6.518 6.518 7.053 0.000 -0.000 0.000 3/21168 130.0 5.944 5.944 6.443 0.000 -0.000 0.000 3/21168 140.0 5.469 5.469 5.944 0.000 -0.000 0.000 3/21168 150.0 5.069 5.069 5.528 0.000 -0.000 0.000 3/21168 160.0 4.727 4.727 5.177 0.000 -0.000 0.000 3/21168 170.0 4.430 4.430 4.876 0.000 -0.000 0.000 3/21168 180.0 4.171 4.171 4.614 0.000 -0.000 0.000 3/21168 190.0 3.941 3.941 4.385 0.000 -0.000 0.000 3/21168 200.0 3.737 3.737 4.182 0.000 -0.000 0.000 3/21168 210.0 3.554 3.554 4.001 0.000 -0.000 0.000 3/21168 220.0 3.389 3.389 3.837 0.000 -0.000 0.000 3/21168 230.0 3.239 3.239 3.689 0.000 -0.000 0.000 3/21168 240.0 3.102 3.102 3.553 0.000 -0.000 0.000 3/21168 250.0 2.976 2.976 3.429 0.000 -0.000 0.000 3/21168 260.0 2.861 2.861 3.314 0.000 -0.000 0.000 3/21168 270.0 2.754 2.754 3.207 0.000 -0.000 0.000 3/21168 280.0 2.656 2.656 3.108 0.000 -0.000 0.000 3/21168 290.0 2.564 2.564 3.015 0.000 -0.000 0.000 3/21168 300.0 2.478 2.478 2.928 0.000 -0.000 0.000 3/21168 310.0 2.399 2.399 2.846 0.000 -0.000 0.000 3/21168 320.0 2.324 2.324 2.769 0.000 -0.000 0.000 3/21168 330.0 2.254 2.254 2.696 0.000 -0.000 0.000 3/21168 340.0 2.188 2.188 2.627 0.000 -0.000 0.000 3/21168 350.0 2.125 2.125 2.562 0.000 -0.000 0.000 3/21168 360.0 2.067 2.067 2.499 0.000 -0.000 0.000 3/21168 370.0 2.011 2.011 2.440 0.000 -0.000 0.000 3/21168 380.0 1.958 1.958 2.383 0.000 -0.000 0.000 3/21168 390.0 1.908 1.908 2.330 0.000 -0.000 0.000 3/21168 400.0 1.861 1.861 2.278 0.000 -0.000 0.000 3/21168 410.0 1.816 1.816 2.229 0.000 -0.000 0.000 3/21168 420.0 1.773 1.773 2.181 0.000 -0.000 0.000 3/21168 430.0 1.732 1.732 2.136 0.000 -0.000 0.000 3/21168 440.0 1.693 1.693 2.092 0.000 -0.000 0.000 3/21168 450.0 1.656 1.656 2.051 0.000 -0.000 0.000 3/21168 460.0 1.620 1.620 2.010 0.000 -0.000 0.000 3/21168 470.0 1.586 1.586 1.972 0.000 -0.000 0.000 3/21168 480.0 1.553 1.553 1.935 0.000 -0.000 0.000 3/21168 490.0 1.521 1.521 1.899 0.000 -0.000 0.000 3/21168 500.0 1.491 1.491 1.864 0.000 -0.000 0.000 3/21168 510.0 1.462 1.462 1.831 0.000 -0.000 0.000 3/21168 520.0 1.434 1.434 1.798 0.000 -0.000 0.000 3/21168 530.0 1.407 1.407 1.767 0.000 -0.000 0.000 3/21168 540.0 1.381 1.381 1.737 0.000 -0.000 0.000 3/21168 550.0 1.356 1.356 1.708 0.000 -0.000 0.000 3/21168 560.0 1.332 1.332 1.680 0.000 -0.000 0.000 3/21168 570.0 1.309 1.309 1.653 0.000 -0.000 0.000 3/21168 580.0 1.287 1.287 1.626 0.000 -0.000 0.000 3/21168 590.0 1.265 1.265 1.601 0.000 -0.000 0.000 3/21168 600.0 1.244 1.244 1.576 0.000 -0.000 0.000 3/21168 610.0 1.224 1.224 1.552 0.000 -0.000 0.000 3/21168 620.0 1.204 1.204 1.528 0.000 -0.000 0.000 3/21168 630.0 1.185 1.185 1.505 0.000 -0.000 0.000 3/21168 640.0 1.167 1.167 1.483 0.000 -0.000 0.000 3/21168 650.0 1.149 1.149 1.462 0.000 -0.000 0.000 3/21168 660.0 1.132 1.132 1.441 0.000 -0.000 0.000 3/21168 670.0 1.115 1.115 1.421 0.000 -0.000 0.000 3/21168 680.0 1.099 1.099 1.401 0.000 -0.000 0.000 3/21168 690.0 1.083 1.083 1.382 0.000 -0.000 0.000 3/21168 700.0 1.067 1.067 1.363 0.000 -0.000 0.000 3/21168 710.0 1.052 1.052 1.345 0.000 -0.000 0.000 3/21168 720.0 1.038 1.038 1.327 0.000 -0.000 0.000 3/21168 730.0 1.024 1.024 1.310 0.000 -0.000 0.000 3/21168 740.0 1.010 1.010 1.293 0.000 -0.000 0.000 3/21168 750.0 0.997 0.997 1.277 0.000 -0.000 0.000 3/21168 760.0 0.983 0.983 1.261 0.000 -0.000 0.000 3/21168 770.0 0.971 0.971 1.245 0.000 -0.000 0.000 3/21168 780.0 0.958 0.958 1.230 0.000 -0.000 0.000 3/21168 790.0 0.946 0.946 1.215 0.000 -0.000 0.000 3/21168 800.0 0.935 0.935 1.201 0.000 -0.000 0.000 3/21168 810.0 0.923 0.923 1.186 0.000 -0.000 0.000 3/21168 820.0 0.912 0.912 1.172 0.000 -0.000 0.000 3/21168 830.0 0.901 0.901 1.159 0.000 -0.000 0.000 3/21168 840.0 0.890 0.890 1.146 0.000 -0.000 0.000 3/21168 850.0 0.880 0.880 1.133 0.000 -0.000 0.000 3/21168 860.0 0.870 0.870 1.120 0.000 -0.000 0.000 3/21168 870.0 0.860 0.860 1.108 0.000 -0.000 0.000 3/21168 880.0 0.850 0.850 1.096 0.000 -0.000 0.000 3/21168 890.0 0.840 0.840 1.084 0.000 -0.000 0.000 3/21168 900.0 0.831 0.831 1.072 0.000 -0.000 0.000 3/21168 910.0 0.822 0.822 1.061 0.000 -0.000 0.000 3/21168 920.0 0.813 0.813 1.050 0.000 -0.000 0.000 3/21168 930.0 0.804 0.804 1.039 0.000 -0.000 0.000 3/21168 940.0 0.796 0.796 1.028 0.000 -0.000 0.000 3/21168 950.0 0.788 0.788 1.017 0.000 -0.000 0.000 3/21168 960.0 0.779 0.779 1.007 0.000 -0.000 0.000 3/21168 970.0 0.771 0.771 0.997 0.000 -0.000 0.000 3/21168 980.0 0.764 0.764 0.987 0.000 -0.000 0.000 3/21168 990.0 0.756 0.756 0.978 0.000 -0.000 0.000 3/21168 1000.0 0.748 0.748 0.968 0.000 -0.000 0.000 3/21168 Thermal conductivity related properties were written into "kappa-m778.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:41:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|