----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:14:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.073723005000000 4.073723005000000 6.294818850000000 b 4.073723005000000 -4.073723005000000 6.294818850000000 c 4.073723005000000 4.073723005000000 -6.294818850000000 Atomic positions (fractional): *1 Cs 0.67731231618859 0.82268768381141 0.50000000000000 132.905 2 Cs 0.32268768381141 0.17731231618859 0.50000000000000 132.905 3 Cs 0.82268768381141 0.32268768381141 0.14537536762281 132.905 4 Cs 0.17731231618859 0.67731231618859 0.85462463237719 132.905 *5 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 6 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 *7 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 8 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 *9 H 0.96782317310008 0.21077763826677 0.50000000000000 1.008 10 H 0.71077763826677 0.46782317310008 0.50000000000000 1.008 11 H 0.21077763826677 0.71077763826677 0.24295446516669 1.008 12 H 0.46782317310008 0.96782317310008 0.75704553483331 1.008 13 H 0.03217682689992 0.78922236173323 0.50000000000000 1.008 14 H 0.28922236173323 0.53217682689992 0.50000000000000 1.008 15 H 0.78922236173323 0.28922236173323 0.75704553483331 1.008 16 H 0.53217682689992 0.03217682689992 0.24295446516669 1.008 *17 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.147446009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.147446009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.589637700000001 Atomic positions (fractional): *1 Cs 0.82268768381141 0.67731231618859 0.00000000000000 132.905 > 1 2 Cs 0.17731231618859 0.32268768381141 0.00000000000000 132.905 > 2 3 Cs 0.32268768381141 0.82268768381141 0.00000000000000 132.905 > 3 4 Cs 0.67731231618859 0.17731231618859 0.00000000000000 132.905 > 4 *5 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 5 6 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 6 7 Cs 0.32268768381141 0.17731231618859 0.50000000000000 132.905 > 1 8 Cs 0.67731231618859 0.82268768381141 0.50000000000000 132.905 > 2 9 Cs 0.82268768381141 0.32268768381141 0.50000000000000 132.905 > 3 10 Cs 0.17731231618859 0.67731231618859 0.50000000000000 132.905 > 4 11 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 5 12 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 6 *13 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 7 14 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 8 15 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 7 16 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 8 *17 H 0.87147723258335 0.62852276741665 0.33930040568342 1.008 > 9 18 H 0.12852276741665 0.37147723258335 0.33930040568342 1.008 > 10 19 H 0.37147723258335 0.87147723258335 0.33930040568342 1.008 > 11 20 H 0.62852276741665 0.12852276741665 0.33930040568342 1.008 > 12 21 H 0.62852276741665 0.87147723258335 0.16069959431658 1.008 > 13 22 H 0.37147723258335 0.12852276741665 0.16069959431658 1.008 > 14 23 H 0.12852276741665 0.62852276741665 0.16069959431658 1.008 > 15 24 H 0.87147723258335 0.37147723258335 0.16069959431658 1.008 > 16 *25 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 17 26 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 18 27 H 0.37147723258335 0.12852276741665 0.83930040568342 1.008 > 9 28 H 0.62852276741665 0.87147723258335 0.83930040568342 1.008 > 10 29 H 0.87147723258335 0.37147723258335 0.83930040568342 1.008 > 11 30 H 0.12852276741665 0.62852276741665 0.83930040568342 1.008 > 12 31 H 0.12852276741665 0.37147723258335 0.66069959431658 1.008 > 13 32 H 0.87147723258335 0.62852276741665 0.66069959431658 1.008 > 14 33 H 0.62852276741665 0.12852276741665 0.66069959431658 1.008 > 15 34 H 0.37147723258335 0.87147723258335 0.66069959431658 1.008 > 16 35 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 17 36 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.294892019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.294892019999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.589637700000001 Atomic positions (fractional): *1 Cs 0.41134384190570 0.33865615809430 0.00000000000000 132.905 > 1 2 Cs 0.91134384190570 0.33865615809430 0.00000000000000 132.905 > 1 3 Cs 0.41134384190570 0.83865615809430 0.00000000000000 132.905 > 1 4 Cs 0.91134384190570 0.83865615809430 0.00000000000000 132.905 > 1 5 Cs 0.08865615809430 0.16134384190570 0.00000000000000 132.905 > 2 6 Cs 0.58865615809430 0.16134384190570 0.00000000000000 132.905 > 2 7 Cs 0.08865615809430 0.66134384190570 0.00000000000000 132.905 > 2 8 Cs 0.58865615809430 0.66134384190570 0.00000000000000 132.905 > 2 9 Cs 0.16134384190570 0.41134384190570 0.00000000000000 132.905 > 3 10 Cs 0.66134384190570 0.41134384190570 0.00000000000000 132.905 > 3 11 Cs 0.16134384190570 0.91134384190570 0.00000000000000 132.905 > 3 12 Cs 0.66134384190570 0.91134384190570 0.00000000000000 132.905 > 3 13 Cs 0.33865615809430 0.08865615809430 0.00000000000000 132.905 > 4 14 Cs 0.83865615809430 0.08865615809430 0.00000000000000 132.905 > 4 15 Cs 0.33865615809430 0.58865615809430 0.00000000000000 132.905 > 4 16 Cs 0.83865615809430 0.58865615809430 0.00000000000000 132.905 > 4 *17 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 5 18 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 5 19 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 5 20 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 5 21 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 6 22 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 6 23 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 6 24 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 6 25 Cs 0.16134384190570 0.08865615809430 0.50000000000000 132.905 > 1 26 Cs 0.66134384190570 0.08865615809430 0.50000000000000 132.905 > 1 27 Cs 0.16134384190570 0.58865615809430 0.50000000000000 132.905 > 1 28 Cs 0.66134384190570 0.58865615809430 0.50000000000000 132.905 > 1 29 Cs 0.33865615809430 0.41134384190570 0.50000000000000 132.905 > 2 30 Cs 0.83865615809430 0.41134384190570 0.50000000000000 132.905 > 2 31 Cs 0.33865615809430 0.91134384190570 0.50000000000000 132.905 > 2 32 Cs 0.83865615809430 0.91134384190570 0.50000000000000 132.905 > 2 33 Cs 0.41134384190570 0.16134384190570 0.50000000000000 132.905 > 3 34 Cs 0.91134384190570 0.16134384190570 0.50000000000000 132.905 > 3 35 Cs 0.41134384190570 0.66134384190570 0.50000000000000 132.905 > 3 36 Cs 0.91134384190570 0.66134384190570 0.50000000000000 132.905 > 3 37 Cs 0.08865615809430 0.33865615809430 0.50000000000000 132.905 > 4 38 Cs 0.58865615809430 0.33865615809430 0.50000000000000 132.905 > 4 39 Cs 0.08865615809430 0.83865615809430 0.50000000000000 132.905 > 4 40 Cs 0.58865615809430 0.83865615809430 0.50000000000000 132.905 > 4 41 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 5 42 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 5 43 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 5 44 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 5 45 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 6 46 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 6 47 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 6 48 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 6 *49 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 7 50 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 7 51 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 7 52 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 7 53 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 8 54 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 8 55 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 8 56 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 8 57 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 7 58 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 7 59 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 7 60 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 7 61 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 8 62 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 8 63 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 8 64 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 8 *65 H 0.43573861629167 0.31426138370833 0.33930040568342 1.008 > 9 66 H 0.93573861629167 0.31426138370833 0.33930040568342 1.008 > 9 67 H 0.43573861629167 0.81426138370833 0.33930040568342 1.008 > 9 68 H 0.93573861629167 0.81426138370833 0.33930040568342 1.008 > 9 69 H 0.06426138370833 0.18573861629167 0.33930040568342 1.008 > 10 70 H 0.56426138370833 0.18573861629167 0.33930040568342 1.008 > 10 71 H 0.06426138370833 0.68573861629167 0.33930040568342 1.008 > 10 72 H 0.56426138370833 0.68573861629167 0.33930040568342 1.008 > 10 73 H 0.18573861629167 0.43573861629167 0.33930040568342 1.008 > 11 74 H 0.68573861629167 0.43573861629167 0.33930040568342 1.008 > 11 75 H 0.18573861629167 0.93573861629167 0.33930040568342 1.008 > 11 76 H 0.68573861629167 0.93573861629167 0.33930040568342 1.008 > 11 77 H 0.31426138370833 0.06426138370833 0.33930040568342 1.008 > 12 78 H 0.81426138370833 0.06426138370833 0.33930040568342 1.008 > 12 79 H 0.31426138370833 0.56426138370833 0.33930040568342 1.008 > 12 80 H 0.81426138370833 0.56426138370833 0.33930040568342 1.008 > 12 81 H 0.31426138370833 0.43573861629167 0.16069959431658 1.008 > 13 82 H 0.81426138370833 0.43573861629167 0.16069959431658 1.008 > 13 83 H 0.31426138370833 0.93573861629167 0.16069959431658 1.008 > 13 84 H 0.81426138370833 0.93573861629167 0.16069959431658 1.008 > 13 85 H 0.18573861629167 0.06426138370833 0.16069959431658 1.008 > 14 86 H 0.68573861629167 0.06426138370833 0.16069959431658 1.008 > 14 87 H 0.18573861629167 0.56426138370833 0.16069959431658 1.008 > 14 88 H 0.68573861629167 0.56426138370833 0.16069959431658 1.008 > 14 89 H 0.06426138370833 0.31426138370833 0.16069959431658 1.008 > 15 90 H 0.56426138370833 0.31426138370833 0.16069959431658 1.008 > 15 91 H 0.06426138370833 0.81426138370833 0.16069959431658 1.008 > 15 92 H 0.56426138370833 0.81426138370833 0.16069959431658 1.008 > 15 93 H 0.43573861629167 0.18573861629167 0.16069959431658 1.008 > 16 94 H 0.93573861629167 0.18573861629167 0.16069959431658 1.008 > 16 95 H 0.43573861629167 0.68573861629167 0.16069959431658 1.008 > 16 96 H 0.93573861629167 0.68573861629167 0.16069959431658 1.008 > 16 *97 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 17 98 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 17 99 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 17 100 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 17 101 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 18 102 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 18 103 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 18 104 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 18 105 H 0.18573861629167 0.06426138370833 0.83930040568342 1.008 > 9 106 H 0.68573861629167 0.06426138370833 0.83930040568342 1.008 > 9 107 H 0.18573861629167 0.56426138370833 0.83930040568342 1.008 > 9 108 H 0.68573861629167 0.56426138370833 0.83930040568342 1.008 > 9 109 H 0.31426138370833 0.43573861629167 0.83930040568342 1.008 > 10 110 H 0.81426138370833 0.43573861629167 0.83930040568342 1.008 > 10 111 H 0.31426138370833 0.93573861629167 0.83930040568342 1.008 > 10 112 H 0.81426138370833 0.93573861629167 0.83930040568342 1.008 > 10 113 H 0.43573861629167 0.18573861629167 0.83930040568342 1.008 > 11 114 H 0.93573861629167 0.18573861629167 0.83930040568342 1.008 > 11 115 H 0.43573861629167 0.68573861629167 0.83930040568342 1.008 > 11 116 H 0.93573861629167 0.68573861629167 0.83930040568342 1.008 > 11 117 H 0.06426138370833 0.31426138370833 0.83930040568342 1.008 > 12 118 H 0.56426138370833 0.31426138370833 0.83930040568342 1.008 > 12 119 H 0.06426138370833 0.81426138370833 0.83930040568342 1.008 > 12 120 H 0.56426138370833 0.81426138370833 0.83930040568342 1.008 > 12 121 H 0.06426138370833 0.18573861629167 0.66069959431658 1.008 > 13 122 H 0.56426138370833 0.18573861629167 0.66069959431658 1.008 > 13 123 H 0.06426138370833 0.68573861629167 0.66069959431658 1.008 > 13 124 H 0.56426138370833 0.68573861629167 0.66069959431658 1.008 > 13 125 H 0.43573861629167 0.31426138370833 0.66069959431658 1.008 > 14 126 H 0.93573861629167 0.31426138370833 0.66069959431658 1.008 > 14 127 H 0.43573861629167 0.81426138370833 0.66069959431658 1.008 > 14 128 H 0.93573861629167 0.81426138370833 0.66069959431658 1.008 > 14 129 H 0.31426138370833 0.06426138370833 0.66069959431658 1.008 > 15 130 H 0.81426138370833 0.06426138370833 0.66069959431658 1.008 > 15 131 H 0.31426138370833 0.56426138370833 0.66069959431658 1.008 > 15 132 H 0.81426138370833 0.56426138370833 0.66069959431658 1.008 > 15 133 H 0.18573861629167 0.43573861629167 0.66069959431658 1.008 > 16 134 H 0.68573861629167 0.43573861629167 0.66069959431658 1.008 > 16 135 H 0.18573861629167 0.93573861629167 0.66069959431658 1.008 > 16 136 H 0.68573861629167 0.93573861629167 0.66069959431658 1.008 > 16 137 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 17 138 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 17 139 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 17 140 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 17 141 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 18 142 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 18 143 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 18 144 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3233049 0.0000000 0.0000000 0.0000000 3.3233049 0.0000000 0.0000000 0.0000000 3.3657292 -------------------------- Born effective charges -------------------------- 1 Cs 1.1297085 -0.0110325 0.0000000 -0.0110325 1.1297085 0.0000000 0.0000000 0.0000000 1.1259083 2 Cs 1.1297085 -0.0110325 0.0000000 -0.0110325 1.1297085 0.0000000 0.0000000 0.0000000 1.1259083 3 Cs 1.1297085 0.0110325 0.0000000 0.0110325 1.1297085 0.0000000 0.0000000 0.0000000 1.1259083 4 Cs 1.1297085 0.0110325 0.0000000 0.0110325 1.1297085 0.0000000 0.0000000 0.0000000 1.1259083 5 Cs 1.1891604 0.0000000 0.0000000 0.0000000 1.1891604 0.0000000 0.0000000 0.0000000 1.1974249 6 Cs 1.1891604 0.0000000 0.0000000 0.0000000 1.1891604 0.0000000 0.0000000 0.0000000 1.1974249 7 Mg 1.2348805 0.0000000 0.0000000 0.0000000 1.2348805 0.0000000 0.0000000 0.0000000 1.4210686 8 Mg 1.2348805 0.0000000 0.0000000 0.0000000 1.2348805 0.0000000 0.0000000 0.0000000 1.4210686 9 H -0.8978342 0.0454002 0.0629932 0.0454002 -0.8978342 -0.0629932 0.0528061 -0.0528061 -0.9410479 10 H -0.8978342 0.0454002 -0.0629932 0.0454002 -0.8978342 0.0629932 -0.0528061 0.0528061 -0.9410479 11 H -0.8978342 -0.0454002 0.0629932 -0.0454002 -0.8978342 0.0629932 0.0528061 0.0528061 -0.9410479 12 H -0.8978342 -0.0454002 -0.0629932 -0.0454002 -0.8978342 -0.0629932 -0.0528061 -0.0528061 -0.9410479 13 H -0.8978342 0.0454002 0.0629932 0.0454002 -0.8978342 -0.0629932 0.0528061 -0.0528061 -0.9410479 14 H -0.8978342 0.0454002 -0.0629932 0.0454002 -0.8978342 0.0629932 -0.0528061 0.0528061 -0.9410479 15 H -0.8978342 -0.0454002 0.0629932 -0.0454002 -0.8978342 0.0629932 0.0528061 0.0528061 -0.9410479 16 H -0.8978342 -0.0454002 -0.0629932 -0.0454002 -0.8978342 -0.0629932 -0.0528061 -0.0528061 -0.9410479 17 H -1.0921211 0.0521797 0.0000000 -0.0521797 -1.0921211 0.0000000 0.0000000 0.0000000 -1.1061185 18 H -1.0921211 -0.0521797 0.0000000 0.0521797 -1.0921211 0.0000000 0.0000000 0.0000000 -1.1061185 ---------------------------------------------------------------------------- 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: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 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: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 1.082 Solver_block: 160 / 160 - Time: 0.685 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.788 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 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: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), 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 21:14:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:14:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.073723005000000 4.073723005000000 6.294818850000000 b 4.073723005000000 -4.073723005000000 6.294818850000000 c 4.073723005000000 4.073723005000000 -6.294818850000000 Atomic positions (fractional): 1 Cs 0.67731231618859 0.82268768381141 0.50000000000000 132.905 2 Cs 0.32268768381141 0.17731231618859 0.50000000000000 132.905 3 Cs 0.82268768381141 0.32268768381141 0.14537536762281 132.905 4 Cs 0.17731231618859 0.67731231618859 0.85462463237719 132.905 5 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 6 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 7 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 8 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 9 H 0.96782317310008 0.21077763826677 0.50000000000000 1.008 10 H 0.71077763826677 0.46782317310008 0.50000000000000 1.008 11 H 0.21077763826677 0.71077763826677 0.24295446516669 1.008 12 H 0.46782317310008 0.96782317310008 0.75704553483331 1.008 13 H 0.03217682689992 0.78922236173323 0.50000000000000 1.008 14 H 0.28922236173323 0.53217682689992 0.50000000000000 1.008 15 H 0.78922236173323 0.28922236173323 0.75704553483331 1.008 16 H 0.53217682689992 0.03217682689992 0.24295446516669 1.008 17 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.294892019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.294892019999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.589637700000001 Atomic positions (fractional): 1 Cs 0.41134384190570 0.33865615809430 0.00000000000000 132.905 > 1 2 Cs 0.91134384190570 0.33865615809430 0.00000000000000 132.905 > 1 3 Cs 0.41134384190570 0.83865615809430 0.00000000000000 132.905 > 1 4 Cs 0.91134384190570 0.83865615809430 0.00000000000000 132.905 > 1 5 Cs 0.08865615809430 0.16134384190570 0.00000000000000 132.905 > 5 6 Cs 0.58865615809430 0.16134384190570 0.00000000000000 132.905 > 5 7 Cs 0.08865615809430 0.66134384190570 0.00000000000000 132.905 > 5 8 Cs 0.58865615809430 0.66134384190570 0.00000000000000 132.905 > 5 9 Cs 0.16134384190570 0.41134384190570 0.00000000000000 132.905 > 9 10 Cs 0.66134384190570 0.41134384190570 0.00000000000000 132.905 > 9 11 Cs 0.16134384190570 0.91134384190570 0.00000000000000 132.905 > 9 12 Cs 0.66134384190570 0.91134384190570 0.00000000000000 132.905 > 9 13 Cs 0.33865615809430 0.08865615809430 0.00000000000000 132.905 > 13 14 Cs 0.83865615809430 0.08865615809430 0.00000000000000 132.905 > 13 15 Cs 0.33865615809430 0.58865615809430 0.00000000000000 132.905 > 13 16 Cs 0.83865615809430 0.58865615809430 0.00000000000000 132.905 > 13 17 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 17 18 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 17 19 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 17 20 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 17 21 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 21 22 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 21 23 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 21 24 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 21 25 Cs 0.16134384190570 0.08865615809430 0.50000000000000 132.905 > 1 26 Cs 0.66134384190570 0.08865615809430 0.50000000000000 132.905 > 1 27 Cs 0.16134384190570 0.58865615809430 0.50000000000000 132.905 > 1 28 Cs 0.66134384190570 0.58865615809430 0.50000000000000 132.905 > 1 29 Cs 0.33865615809430 0.41134384190570 0.50000000000000 132.905 > 5 30 Cs 0.83865615809430 0.41134384190570 0.50000000000000 132.905 > 5 31 Cs 0.33865615809430 0.91134384190570 0.50000000000000 132.905 > 5 32 Cs 0.83865615809430 0.91134384190570 0.50000000000000 132.905 > 5 33 Cs 0.41134384190570 0.16134384190570 0.50000000000000 132.905 > 9 34 Cs 0.91134384190570 0.16134384190570 0.50000000000000 132.905 > 9 35 Cs 0.41134384190570 0.66134384190570 0.50000000000000 132.905 > 9 36 Cs 0.91134384190570 0.66134384190570 0.50000000000000 132.905 > 9 37 Cs 0.08865615809430 0.33865615809430 0.50000000000000 132.905 > 13 38 Cs 0.58865615809430 0.33865615809430 0.50000000000000 132.905 > 13 39 Cs 0.08865615809430 0.83865615809430 0.50000000000000 132.905 > 13 40 Cs 0.58865615809430 0.83865615809430 0.50000000000000 132.905 > 13 41 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 17 42 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 17 43 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 17 44 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 17 45 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 21 46 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 21 47 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 21 48 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 21 49 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 49 50 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 49 51 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 49 52 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 49 53 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 53 54 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 53 55 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 53 56 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 53 57 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 49 58 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 49 59 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 49 60 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 49 61 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 53 62 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 53 63 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 53 64 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 53 65 H 0.43573861629167 0.31426138370833 0.33930040568342 1.008 > 65 66 H 0.93573861629167 0.31426138370833 0.33930040568342 1.008 > 65 67 H 0.43573861629167 0.81426138370833 0.33930040568342 1.008 > 65 68 H 0.93573861629167 0.81426138370833 0.33930040568342 1.008 > 65 69 H 0.06426138370833 0.18573861629167 0.33930040568342 1.008 > 69 70 H 0.56426138370833 0.18573861629167 0.33930040568342 1.008 > 69 71 H 0.06426138370833 0.68573861629167 0.33930040568342 1.008 > 69 72 H 0.56426138370833 0.68573861629167 0.33930040568342 1.008 > 69 73 H 0.18573861629167 0.43573861629167 0.33930040568342 1.008 > 73 74 H 0.68573861629167 0.43573861629167 0.33930040568342 1.008 > 73 75 H 0.18573861629167 0.93573861629167 0.33930040568342 1.008 > 73 76 H 0.68573861629167 0.93573861629167 0.33930040568342 1.008 > 73 77 H 0.31426138370833 0.06426138370833 0.33930040568342 1.008 > 77 78 H 0.81426138370833 0.06426138370833 0.33930040568342 1.008 > 77 79 H 0.31426138370833 0.56426138370833 0.33930040568342 1.008 > 77 80 H 0.81426138370833 0.56426138370833 0.33930040568342 1.008 > 77 81 H 0.31426138370833 0.43573861629167 0.16069959431658 1.008 > 81 82 H 0.81426138370833 0.43573861629167 0.16069959431658 1.008 > 81 83 H 0.31426138370833 0.93573861629167 0.16069959431658 1.008 > 81 84 H 0.81426138370833 0.93573861629167 0.16069959431658 1.008 > 81 85 H 0.18573861629167 0.06426138370833 0.16069959431658 1.008 > 85 86 H 0.68573861629167 0.06426138370833 0.16069959431658 1.008 > 85 87 H 0.18573861629167 0.56426138370833 0.16069959431658 1.008 > 85 88 H 0.68573861629167 0.56426138370833 0.16069959431658 1.008 > 85 89 H 0.06426138370833 0.31426138370833 0.16069959431658 1.008 > 89 90 H 0.56426138370833 0.31426138370833 0.16069959431658 1.008 > 89 91 H 0.06426138370833 0.81426138370833 0.16069959431658 1.008 > 89 92 H 0.56426138370833 0.81426138370833 0.16069959431658 1.008 > 89 93 H 0.43573861629167 0.18573861629167 0.16069959431658 1.008 > 93 94 H 0.93573861629167 0.18573861629167 0.16069959431658 1.008 > 93 95 H 0.43573861629167 0.68573861629167 0.16069959431658 1.008 > 93 96 H 0.93573861629167 0.68573861629167 0.16069959431658 1.008 > 93 97 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 97 98 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 97 99 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 97 100 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 97 101 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 101 102 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 101 103 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 101 104 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 101 105 H 0.18573861629167 0.06426138370833 0.83930040568342 1.008 > 65 106 H 0.68573861629167 0.06426138370833 0.83930040568342 1.008 > 65 107 H 0.18573861629167 0.56426138370833 0.83930040568342 1.008 > 65 108 H 0.68573861629167 0.56426138370833 0.83930040568342 1.008 > 65 109 H 0.31426138370833 0.43573861629167 0.83930040568342 1.008 > 69 110 H 0.81426138370833 0.43573861629167 0.83930040568342 1.008 > 69 111 H 0.31426138370833 0.93573861629167 0.83930040568342 1.008 > 69 112 H 0.81426138370833 0.93573861629167 0.83930040568342 1.008 > 69 113 H 0.43573861629167 0.18573861629167 0.83930040568342 1.008 > 73 114 H 0.93573861629167 0.18573861629167 0.83930040568342 1.008 > 73 115 H 0.43573861629167 0.68573861629167 0.83930040568342 1.008 > 73 116 H 0.93573861629167 0.68573861629167 0.83930040568342 1.008 > 73 117 H 0.06426138370833 0.31426138370833 0.83930040568342 1.008 > 77 118 H 0.56426138370833 0.31426138370833 0.83930040568342 1.008 > 77 119 H 0.06426138370833 0.81426138370833 0.83930040568342 1.008 > 77 120 H 0.56426138370833 0.81426138370833 0.83930040568342 1.008 > 77 121 H 0.06426138370833 0.18573861629167 0.66069959431658 1.008 > 81 122 H 0.56426138370833 0.18573861629167 0.66069959431658 1.008 > 81 123 H 0.06426138370833 0.68573861629167 0.66069959431658 1.008 > 81 124 H 0.56426138370833 0.68573861629167 0.66069959431658 1.008 > 81 125 H 0.43573861629167 0.31426138370833 0.66069959431658 1.008 > 85 126 H 0.93573861629167 0.31426138370833 0.66069959431658 1.008 > 85 127 H 0.43573861629167 0.81426138370833 0.66069959431658 1.008 > 85 128 H 0.93573861629167 0.81426138370833 0.66069959431658 1.008 > 85 129 H 0.31426138370833 0.06426138370833 0.66069959431658 1.008 > 89 130 H 0.81426138370833 0.06426138370833 0.66069959431658 1.008 > 89 131 H 0.31426138370833 0.56426138370833 0.66069959431658 1.008 > 89 132 H 0.81426138370833 0.56426138370833 0.66069959431658 1.008 > 89 133 H 0.18573861629167 0.43573861629167 0.66069959431658 1.008 > 93 134 H 0.68573861629167 0.43573861629167 0.66069959431658 1.008 > 93 135 H 0.18573861629167 0.93573861629167 0.66069959431658 1.008 > 93 136 H 0.68573861629167 0.93573861629167 0.66069959431658 1.008 > 93 137 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 97 138 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 97 139 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 97 140 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 97 141 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 101 142 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 101 143 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 101 144 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3233049 0.0000000 0.0000000 0.0000000 3.3233049 0.0000000 0.0000000 0.0000000 3.3657292 -------------------------- Born effective charges -------------------------- 1 Cs 1.1297085 -0.0110325 0.0000000 -0.0110325 1.1297085 0.0000000 0.0000000 0.0000000 1.1259083 2 Cs 1.1297085 -0.0110325 0.0000000 -0.0110325 1.1297085 0.0000000 0.0000000 0.0000000 1.1259083 3 Cs 1.1297085 0.0110325 0.0000000 0.0110325 1.1297085 0.0000000 0.0000000 0.0000000 1.1259083 4 Cs 1.1297085 0.0110325 0.0000000 0.0110325 1.1297085 0.0000000 0.0000000 0.0000000 1.1259083 5 Cs 1.1891604 0.0000000 0.0000000 0.0000000 1.1891604 0.0000000 0.0000000 0.0000000 1.1974249 6 Cs 1.1891604 0.0000000 0.0000000 0.0000000 1.1891604 0.0000000 0.0000000 0.0000000 1.1974249 7 Mg 1.2348805 0.0000000 0.0000000 0.0000000 1.2348805 0.0000000 0.0000000 0.0000000 1.4210686 8 Mg 1.2348805 0.0000000 0.0000000 0.0000000 1.2348805 0.0000000 0.0000000 0.0000000 1.4210686 9 H -0.8978342 0.0454002 0.0629932 0.0454002 -0.8978342 -0.0629932 0.0528061 -0.0528061 -0.9410479 10 H -0.8978342 0.0454002 -0.0629932 0.0454002 -0.8978342 0.0629932 -0.0528061 0.0528061 -0.9410479 11 H -0.8978342 -0.0454002 0.0629932 -0.0454002 -0.8978342 0.0629932 0.0528061 0.0528061 -0.9410479 12 H -0.8978342 -0.0454002 -0.0629932 -0.0454002 -0.8978342 -0.0629932 -0.0528061 -0.0528061 -0.9410479 13 H -0.8978342 0.0454002 0.0629932 0.0454002 -0.8978342 -0.0629932 0.0528061 -0.0528061 -0.9410479 14 H -0.8978342 0.0454002 -0.0629932 0.0454002 -0.8978342 0.0629932 -0.0528061 0.0528061 -0.9410479 15 H -0.8978342 -0.0454002 0.0629932 -0.0454002 -0.8978342 0.0629932 0.0528061 0.0528061 -0.9410479 16 H -0.8978342 -0.0454002 -0.0629932 -0.0454002 -0.8978342 -0.0629932 -0.0528061 -0.0528061 -0.9410479 17 H -1.0921211 0.0521797 0.0000000 -0.0521797 -1.0921211 0.0000000 0.0000000 0.0000000 -1.1061185 18 H -1.0921211 -0.0521797 0.0000000 0.0521797 -1.0921211 0.0000000 0.0000000 0.0000000 -1.1061185 ---------------------------------------------------------------------------- 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:15:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:15:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.073723005000000 4.073723005000000 6.294818850000000 b 4.073723005000000 -4.073723005000000 6.294818850000000 c 4.073723005000000 4.073723005000000 -6.294818850000000 Atomic positions (fractional): 1 Cs 0.67731231618859 0.82268768381141 0.50000000000000 132.905 2 Cs 0.32268768381141 0.17731231618859 0.50000000000000 132.905 3 Cs 0.82268768381141 0.32268768381141 0.14537536762281 132.905 4 Cs 0.17731231618859 0.67731231618859 0.85462463237719 132.905 5 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 6 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 7 Mg 0.75000000000000 0.25000000000000 0.50000000000000 24.305 8 Mg 0.25000000000000 0.75000000000000 0.50000000000000 24.305 9 H 0.96782317310008 0.21077763826677 0.50000000000000 1.008 10 H 0.71077763826677 0.46782317310008 0.50000000000000 1.008 11 H 0.21077763826677 0.71077763826677 0.24295446516669 1.008 12 H 0.46782317310008 0.96782317310008 0.75704553483331 1.008 13 H 0.03217682689992 0.78922236173323 0.50000000000000 1.008 14 H 0.28922236173323 0.53217682689992 0.50000000000000 1.008 15 H 0.78922236173323 0.28922236173323 0.75704553483331 1.008 16 H 0.53217682689992 0.03217682689992 0.24295446516669 1.008 17 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.294892019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.294892019999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.589637700000001 Atomic positions (fractional): 1 Cs 0.41134384190570 0.33865615809430 0.00000000000000 132.905 > 1 2 Cs 0.91134384190570 0.33865615809430 0.00000000000000 132.905 > 1 3 Cs 0.41134384190570 0.83865615809430 0.00000000000000 132.905 > 1 4 Cs 0.91134384190570 0.83865615809430 0.00000000000000 132.905 > 1 5 Cs 0.08865615809430 0.16134384190570 0.00000000000000 132.905 > 5 6 Cs 0.58865615809430 0.16134384190570 0.00000000000000 132.905 > 5 7 Cs 0.08865615809430 0.66134384190570 0.00000000000000 132.905 > 5 8 Cs 0.58865615809430 0.66134384190570 0.00000000000000 132.905 > 5 9 Cs 0.16134384190570 0.41134384190570 0.00000000000000 132.905 > 9 10 Cs 0.66134384190570 0.41134384190570 0.00000000000000 132.905 > 9 11 Cs 0.16134384190570 0.91134384190570 0.00000000000000 132.905 > 9 12 Cs 0.66134384190570 0.91134384190570 0.00000000000000 132.905 > 9 13 Cs 0.33865615809430 0.08865615809430 0.00000000000000 132.905 > 13 14 Cs 0.83865615809430 0.08865615809430 0.00000000000000 132.905 > 13 15 Cs 0.33865615809430 0.58865615809430 0.00000000000000 132.905 > 13 16 Cs 0.83865615809430 0.58865615809430 0.00000000000000 132.905 > 13 17 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 17 18 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 17 19 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 17 20 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 17 21 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 21 22 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 21 23 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 21 24 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 21 25 Cs 0.16134384190570 0.08865615809430 0.50000000000000 132.905 > 1 26 Cs 0.66134384190570 0.08865615809430 0.50000000000000 132.905 > 1 27 Cs 0.16134384190570 0.58865615809430 0.50000000000000 132.905 > 1 28 Cs 0.66134384190570 0.58865615809430 0.50000000000000 132.905 > 1 29 Cs 0.33865615809430 0.41134384190570 0.50000000000000 132.905 > 5 30 Cs 0.83865615809430 0.41134384190570 0.50000000000000 132.905 > 5 31 Cs 0.33865615809430 0.91134384190570 0.50000000000000 132.905 > 5 32 Cs 0.83865615809430 0.91134384190570 0.50000000000000 132.905 > 5 33 Cs 0.41134384190570 0.16134384190570 0.50000000000000 132.905 > 9 34 Cs 0.91134384190570 0.16134384190570 0.50000000000000 132.905 > 9 35 Cs 0.41134384190570 0.66134384190570 0.50000000000000 132.905 > 9 36 Cs 0.91134384190570 0.66134384190570 0.50000000000000 132.905 > 9 37 Cs 0.08865615809430 0.33865615809430 0.50000000000000 132.905 > 13 38 Cs 0.58865615809430 0.33865615809430 0.50000000000000 132.905 > 13 39 Cs 0.08865615809430 0.83865615809430 0.50000000000000 132.905 > 13 40 Cs 0.58865615809430 0.83865615809430 0.50000000000000 132.905 > 13 41 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 17 42 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 17 43 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 17 44 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 17 45 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 21 46 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 21 47 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 21 48 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 21 49 Mg 0.00000000000000 0.25000000000000 0.25000000000000 24.305 > 49 50 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 49 51 Mg 0.00000000000000 0.75000000000000 0.25000000000000 24.305 > 49 52 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 49 53 Mg 0.25000000000000 0.00000000000000 0.25000000000000 24.305 > 53 54 Mg 0.75000000000000 0.00000000000000 0.25000000000000 24.305 > 53 55 Mg 0.25000000000000 0.50000000000000 0.25000000000000 24.305 > 53 56 Mg 0.75000000000000 0.50000000000000 0.25000000000000 24.305 > 53 57 Mg 0.25000000000000 0.00000000000000 0.75000000000000 24.305 > 49 58 Mg 0.75000000000000 0.00000000000000 0.75000000000000 24.305 > 49 59 Mg 0.25000000000000 0.50000000000000 0.75000000000000 24.305 > 49 60 Mg 0.75000000000000 0.50000000000000 0.75000000000000 24.305 > 49 61 Mg 0.00000000000000 0.25000000000000 0.75000000000000 24.305 > 53 62 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 53 63 Mg 0.00000000000000 0.75000000000000 0.75000000000000 24.305 > 53 64 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 53 65 H 0.43573861629167 0.31426138370833 0.33930040568342 1.008 > 65 66 H 0.93573861629167 0.31426138370833 0.33930040568342 1.008 > 65 67 H 0.43573861629167 0.81426138370833 0.33930040568342 1.008 > 65 68 H 0.93573861629167 0.81426138370833 0.33930040568342 1.008 > 65 69 H 0.06426138370833 0.18573861629167 0.33930040568342 1.008 > 69 70 H 0.56426138370833 0.18573861629167 0.33930040568342 1.008 > 69 71 H 0.06426138370833 0.68573861629167 0.33930040568342 1.008 > 69 72 H 0.56426138370833 0.68573861629167 0.33930040568342 1.008 > 69 73 H 0.18573861629167 0.43573861629167 0.33930040568342 1.008 > 73 74 H 0.68573861629167 0.43573861629167 0.33930040568342 1.008 > 73 75 H 0.18573861629167 0.93573861629167 0.33930040568342 1.008 > 73 76 H 0.68573861629167 0.93573861629167 0.33930040568342 1.008 > 73 77 H 0.31426138370833 0.06426138370833 0.33930040568342 1.008 > 77 78 H 0.81426138370833 0.06426138370833 0.33930040568342 1.008 > 77 79 H 0.31426138370833 0.56426138370833 0.33930040568342 1.008 > 77 80 H 0.81426138370833 0.56426138370833 0.33930040568342 1.008 > 77 81 H 0.31426138370833 0.43573861629167 0.16069959431658 1.008 > 81 82 H 0.81426138370833 0.43573861629167 0.16069959431658 1.008 > 81 83 H 0.31426138370833 0.93573861629167 0.16069959431658 1.008 > 81 84 H 0.81426138370833 0.93573861629167 0.16069959431658 1.008 > 81 85 H 0.18573861629167 0.06426138370833 0.16069959431658 1.008 > 85 86 H 0.68573861629167 0.06426138370833 0.16069959431658 1.008 > 85 87 H 0.18573861629167 0.56426138370833 0.16069959431658 1.008 > 85 88 H 0.68573861629167 0.56426138370833 0.16069959431658 1.008 > 85 89 H 0.06426138370833 0.31426138370833 0.16069959431658 1.008 > 89 90 H 0.56426138370833 0.31426138370833 0.16069959431658 1.008 > 89 91 H 0.06426138370833 0.81426138370833 0.16069959431658 1.008 > 89 92 H 0.56426138370833 0.81426138370833 0.16069959431658 1.008 > 89 93 H 0.43573861629167 0.18573861629167 0.16069959431658 1.008 > 93 94 H 0.93573861629167 0.18573861629167 0.16069959431658 1.008 > 93 95 H 0.43573861629167 0.68573861629167 0.16069959431658 1.008 > 93 96 H 0.93573861629167 0.68573861629167 0.16069959431658 1.008 > 93 97 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 97 98 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 97 99 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 97 100 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 97 101 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 101 102 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 101 103 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 101 104 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 101 105 H 0.18573861629167 0.06426138370833 0.83930040568342 1.008 > 65 106 H 0.68573861629167 0.06426138370833 0.83930040568342 1.008 > 65 107 H 0.18573861629167 0.56426138370833 0.83930040568342 1.008 > 65 108 H 0.68573861629167 0.56426138370833 0.83930040568342 1.008 > 65 109 H 0.31426138370833 0.43573861629167 0.83930040568342 1.008 > 69 110 H 0.81426138370833 0.43573861629167 0.83930040568342 1.008 > 69 111 H 0.31426138370833 0.93573861629167 0.83930040568342 1.008 > 69 112 H 0.81426138370833 0.93573861629167 0.83930040568342 1.008 > 69 113 H 0.43573861629167 0.18573861629167 0.83930040568342 1.008 > 73 114 H 0.93573861629167 0.18573861629167 0.83930040568342 1.008 > 73 115 H 0.43573861629167 0.68573861629167 0.83930040568342 1.008 > 73 116 H 0.93573861629167 0.68573861629167 0.83930040568342 1.008 > 73 117 H 0.06426138370833 0.31426138370833 0.83930040568342 1.008 > 77 118 H 0.56426138370833 0.31426138370833 0.83930040568342 1.008 > 77 119 H 0.06426138370833 0.81426138370833 0.83930040568342 1.008 > 77 120 H 0.56426138370833 0.81426138370833 0.83930040568342 1.008 > 77 121 H 0.06426138370833 0.18573861629167 0.66069959431658 1.008 > 81 122 H 0.56426138370833 0.18573861629167 0.66069959431658 1.008 > 81 123 H 0.06426138370833 0.68573861629167 0.66069959431658 1.008 > 81 124 H 0.56426138370833 0.68573861629167 0.66069959431658 1.008 > 81 125 H 0.43573861629167 0.31426138370833 0.66069959431658 1.008 > 85 126 H 0.93573861629167 0.31426138370833 0.66069959431658 1.008 > 85 127 H 0.43573861629167 0.81426138370833 0.66069959431658 1.008 > 85 128 H 0.93573861629167 0.81426138370833 0.66069959431658 1.008 > 85 129 H 0.31426138370833 0.06426138370833 0.66069959431658 1.008 > 89 130 H 0.81426138370833 0.06426138370833 0.66069959431658 1.008 > 89 131 H 0.31426138370833 0.56426138370833 0.66069959431658 1.008 > 89 132 H 0.81426138370833 0.56426138370833 0.66069959431658 1.008 > 89 133 H 0.18573861629167 0.43573861629167 0.66069959431658 1.008 > 93 134 H 0.68573861629167 0.43573861629167 0.66069959431658 1.008 > 93 135 H 0.18573861629167 0.93573861629167 0.66069959431658 1.008 > 93 136 H 0.68573861629167 0.93573861629167 0.66069959431658 1.008 > 93 137 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 97 138 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 97 139 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 97 140 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 97 141 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 101 142 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 101 143 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 101 144 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3233049 0.0000000 0.0000000 0.0000000 3.3233049 0.0000000 0.0000000 0.0000000 3.3657292 -------------------------- Born effective charges -------------------------- 1 Cs 1.1297085 -0.0110325 0.0000000 -0.0110325 1.1297085 0.0000000 0.0000000 0.0000000 1.1259083 2 Cs 1.1297085 -0.0110325 0.0000000 -0.0110325 1.1297085 0.0000000 0.0000000 0.0000000 1.1259083 3 Cs 1.1297085 0.0110325 0.0000000 0.0110325 1.1297085 0.0000000 0.0000000 0.0000000 1.1259083 4 Cs 1.1297085 0.0110325 0.0000000 0.0110325 1.1297085 0.0000000 0.0000000 0.0000000 1.1259083 5 Cs 1.1891604 0.0000000 0.0000000 0.0000000 1.1891604 0.0000000 0.0000000 0.0000000 1.1974249 6 Cs 1.1891604 0.0000000 0.0000000 0.0000000 1.1891604 0.0000000 0.0000000 0.0000000 1.1974249 7 Mg 1.2348805 0.0000000 0.0000000 0.0000000 1.2348805 0.0000000 0.0000000 0.0000000 1.4210686 8 Mg 1.2348805 0.0000000 0.0000000 0.0000000 1.2348805 0.0000000 0.0000000 0.0000000 1.4210686 9 H -0.8978342 0.0454002 0.0629932 0.0454002 -0.8978342 -0.0629932 0.0528061 -0.0528061 -0.9410479 10 H -0.8978342 0.0454002 -0.0629932 0.0454002 -0.8978342 0.0629932 -0.0528061 0.0528061 -0.9410479 11 H -0.8978342 -0.0454002 0.0629932 -0.0454002 -0.8978342 0.0629932 0.0528061 0.0528061 -0.9410479 12 H -0.8978342 -0.0454002 -0.0629932 -0.0454002 -0.8978342 -0.0629932 -0.0528061 -0.0528061 -0.9410479 13 H -0.8978342 0.0454002 0.0629932 0.0454002 -0.8978342 -0.0629932 0.0528061 -0.0528061 -0.9410479 14 H -0.8978342 0.0454002 -0.0629932 0.0454002 -0.8978342 0.0629932 -0.0528061 0.0528061 -0.9410479 15 H -0.8978342 -0.0454002 0.0629932 -0.0454002 -0.8978342 0.0629932 0.0528061 0.0528061 -0.9410479 16 H -0.8978342 -0.0454002 -0.0629932 -0.0454002 -0.8978342 -0.0629932 -0.0528061 -0.0528061 -0.9410479 17 H -1.0921211 0.0521797 0.0000000 -0.0521797 -1.0921211 0.0000000 0.0000000 0.0000000 -1.1061185 18 H -1.0921211 -0.0521797 0.0000000 0.0521797 -1.0921211 0.0000000 0.0000000 0.0000000 -1.1061185 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: -0.00000000 (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 ... Generalized regular grid: [ 2 6 24 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 4 4 0 ] 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: 0.56, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 1.200 ( 0.000 0.000 0.000) 0.000 1.200 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.725 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 4.033 ( 0.000 0.000 0.000) 0.000 4.033 ( 0.000 0.000 0.000) 0.000 4.044 ( 0.000 0.000 0.000) 0.000 4.044 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.962 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.147 ( 0.000 0.000 0.000) 0.000 8.541 ( 0.000 0.000 0.000) 0.000 9.541 ( 0.000 0.000 0.000) 0.000 9.541 ( 0.000 0.000 0.000) 0.000 11.592 ( 0.000 0.000 0.000) 0.000 14.397 ( 0.000 0.000 0.000) 0.000 15.617 ( 0.000 0.000 0.000) 0.000 15.878 ( 0.000 0.000 0.000) 0.000 15.922 ( 0.000 0.000 0.000) 0.000 15.935 ( 0.000 0.000 0.000) 0.000 15.935 ( 0.000 0.000 0.000) 0.000 16.751 ( 0.000 0.000 0.000) 0.000 16.751 ( 0.000 0.000 0.000) 0.000 17.280 ( 0.000 0.000 0.000) 0.000 17.280 ( 0.000 0.000 0.000) 0.000 17.733 ( 0.000 0.000 0.000) 0.000 18.574 ( 0.000 0.000 0.000) 0.000 19.124 ( 0.000 0.000 0.000) 0.000 20.097 ( 0.000 0.000 0.000) 0.000 20.097 ( 0.000 0.000 0.000) 0.000 35.732 ( 0.000 0.000 0.000) 0.000 35.732 ( 0.000 0.000 0.000) 0.000 36.063 ( 0.000 0.000 0.000) 0.000 36.089 ( 0.000 0.000 0.000) 0.000 36.089 ( 0.000 0.000 0.000) 0.000 36.313 ( 0.000 0.000 0.000) 0.000 38.786 ( 0.000 0.000 0.000) 0.000 38.899 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 0.000 -5.675 -1.975) 6.009 0.820 ( -0.000 5.675 1.975) 6.009 0.983 ( 0.000 -4.372 -3.609) 5.670 0.983 ( -0.000 4.372 3.609) 5.670 1.199 ( 0.000 -0.812 -2.205) 2.350 1.199 ( -0.000 0.812 2.205) 2.350 1.274 ( 0.000 0.208 -2.375) 2.384 1.274 ( -0.000 -0.208 2.375) 2.384 1.450 ( 0.000 -3.183 -0.647) 3.249 1.450 ( -0.000 3.183 0.647) 3.249 1.553 ( 0.000 -3.107 -1.441) 3.425 1.553 ( -0.000 3.107 1.441) 3.425 1.683 ( 0.000 -10.881 -3.889) 11.555 1.683 ( -0.000 10.881 3.889) 11.555 1.779 ( 0.000 -3.699 0.621) 3.751 1.779 ( -0.000 3.699 -0.621) 3.751 2.121 ( 0.000 -2.041 0.443) 2.088 2.121 ( -0.000 2.041 -0.443) 2.088 4.055 ( 0.000 0.759 -1.690) 1.852 4.055 ( -0.000 -0.759 1.690) 1.852 4.190 ( 0.000 -1.099 -6.178) 6.275 4.190 ( -0.000 1.099 6.178) 6.275 4.742 ( 0.000 0.753 -4.923) 4.981 4.742 ( -0.000 -0.753 4.923) 4.981 8.609 ( 0.000 -3.512 -2.541) 4.335 8.609 ( -0.000 3.512 2.541) 4.335 9.015 ( 0.000 -6.759 3.018) 7.402 9.015 ( -0.000 6.759 -3.018) 7.402 9.056 ( 0.000 -8.940 3.835) 9.728 9.056 ( -0.000 8.940 -3.835) 9.728 13.743 ( 0.000 1.394 -50.572) 50.592 13.743 ( -0.000 -1.394 50.572) 50.592 15.896 ( 0.000 -1.871 0.501) 1.937 15.896 ( -0.000 1.871 -0.501) 1.937 16.100 ( 0.000 -10.258 -9.445) 13.944 16.100 ( -0.000 10.258 9.445) 13.944 16.615 ( 0.000 -9.649 -5.741) 11.228 16.615 ( -0.000 9.649 5.741) 11.228 17.004 ( 0.000 -9.387 -0.017) 9.388 17.004 ( -0.000 9.387 0.017) 9.388 18.391 ( 0.000 1.418 -18.186) 18.242 18.391 ( -0.000 -1.418 18.186) 18.242 19.339 ( 0.000 -30.551 11.549) 32.661 19.339 ( -0.000 30.551 -11.549) 32.661 20.552 ( 0.000 -2.292 -18.848) 18.987 20.552 ( -0.000 2.292 18.848) 18.987 35.724 ( 0.000 0.299 -0.688) 0.750 35.724 ( -0.000 -0.299 0.688) 0.750 36.233 ( 0.000 -0.186 -0.193) 0.268 36.233 ( -0.000 0.186 0.193) 0.268 36.596 ( 0.000 -13.358 2.275) 13.550 36.596 ( -0.000 13.358 -2.275) 13.550 38.968 ( 0.000 2.682 -2.906) 3.955 38.968 ( -0.000 -2.682 2.906) 3.955 ======================= Grid point 3 (3/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 3.731 -4.536 -6.647) 8.871 0.872 ( 1.725 -6.351 -7.572) 10.033 0.957 ( 2.105 3.680 -3.176) 5.297 1.039 ( 0.836 0.011 -1.811) 1.994 1.165 ( -2.782 0.656 -0.774) 2.961 1.204 ( -0.855 0.924 1.331) 1.832 1.295 ( 2.912 -1.592 0.025) 3.319 1.304 ( 2.641 -1.303 -0.009) 2.945 1.405 ( 1.780 -2.442 -1.798) 3.516 1.470 ( 0.001 -4.451 -3.666) 5.767 1.509 ( 4.730 -7.296 -3.185) 9.260 1.545 ( 1.689 3.058 0.948) 3.619 1.620 ( -0.347 2.508 -0.092) 2.533 1.678 ( -2.086 -3.047 0.576) 3.737 1.789 ( -4.383 2.029 -0.789) 4.894 1.892 ( 1.326 6.226 -1.555) 6.553 2.084 ( 1.398 -2.142 0.070) 2.559 2.127 ( -2.488 1.012 0.679) 2.771 4.033 ( -0.561 -0.435 0.467) 0.849 4.059 ( -0.936 0.723 -1.040) 1.574 4.163 ( 1.393 -2.378 -5.195) 5.881 4.199 ( 2.134 -2.091 7.263) 7.853 4.777 ( -0.077 2.858 2.912) 4.081 4.795 ( -2.004 4.779 -5.915) 7.864 8.019 ( -15.805 -14.736 11.191) 24.335 8.624 ( 3.403 -4.063 -1.191) 5.433 8.665 ( 2.893 -3.573 0.332) 4.609 8.935 ( -22.222 18.377 -11.365) 30.995 9.096 ( 24.047 -22.599 3.569) 33.192 9.850 ( 15.340 8.162 -8.516) 19.351 13.755 ( 2.165 -1.055 42.928) 42.995 13.836 ( 0.074 5.598 -60.256) 60.516 15.738 ( -6.324 -3.812 -2.910) 7.937 15.993 ( 3.657 2.447 -2.461) 5.041 16.006 ( 1.674 1.475 -7.220) 7.557 16.214 ( -2.404 -4.002 -1.870) 5.029 16.388 ( -16.484 13.457 6.945) 22.384 16.611 ( -8.931 4.367 -0.541) 9.956 16.951 ( 4.220 -3.849 1.378) 5.875 17.177 ( 1.040 1.722 -1.738) 2.659 17.809 ( -24.955 -2.510 3.277) 25.294 18.325 ( -18.742 15.128 14.921) 28.333 19.123 ( 24.546 -23.214 -0.660) 33.791 19.799 ( -0.407 7.027 -13.176) 14.939 20.632 ( 11.490 -7.150 21.651) 25.532 20.723 ( 12.873 -0.981 -9.017) 15.748 35.719 ( 0.188 -0.337 1.429) 1.480 35.728 ( 0.146 -0.088 -1.095) 1.108 36.224 ( 0.904 -1.337 -1.748) 2.379 36.228 ( 0.774 -1.352 -0.349) 1.597 36.367 ( -0.317 -6.466 1.405) 6.624 36.825 ( -7.063 14.099 -1.178) 15.813 38.928 ( 1.126 -2.172 1.020) 2.651 39.020 ( -0.228 1.969 -4.983) 5.363 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 9.529 9.529 0.000) 13.476 0.465 ( 10.598 10.598 0.000) 14.988 0.742 ( 16.898 16.898 0.000) 23.898 0.834 ( 0.917 0.917 0.000) 1.297 0.901 ( 3.030 3.030 0.000) 4.284 1.190 ( -0.497 -0.497 0.000) 0.703 1.247 ( 1.738 1.738 0.000) 2.458 1.251 ( 0.608 0.608 0.000) 0.860 1.307 ( 0.671 0.671 0.000) 0.949 1.328 ( 1.763 1.763 0.000) 2.493 1.483 ( 2.819 2.819 0.000) 3.987 1.637 ( 0.446 0.446 0.000) 0.630 1.659 ( -1.451 -1.451 0.000) 2.052 1.662 ( -0.343 -0.343 0.000) 0.485 1.803 ( -1.102 -1.102 0.000) 1.558 1.813 ( -2.327 -2.327 0.000) 3.291 1.997 ( 3.853 3.853 0.000) 5.448 2.205 ( -2.180 -2.180 0.000) 3.084 4.027 ( -0.198 -0.198 0.000) 0.279 4.034 ( 0.102 0.102 0.000) 0.144 4.039 ( -0.318 -0.318 0.000) 0.449 4.406 ( 2.710 2.710 0.000) 3.833 4.628 ( -2.008 -2.008 0.000) 2.840 4.891 ( -2.168 -2.168 0.000) 3.066 8.081 ( 2.840 2.840 0.000) 4.016 8.341 ( 8.345 8.345 0.000) 11.802 8.613 ( 2.925 2.925 0.000) 4.136 8.640 ( 26.324 26.324 0.000) 37.227 9.079 ( -21.388 -21.388 0.000) 30.247 9.648 ( 4.625 4.625 0.000) 6.541 11.722 ( 5.627 5.627 0.000) 7.958 14.500 ( 4.982 4.982 0.000) 7.046 15.681 ( -5.229 -5.229 0.000) 7.395 15.706 ( 3.284 3.284 0.000) 4.645 15.906 ( 2.200 2.200 0.000) 3.111 16.095 ( 2.179 2.179 0.000) 3.082 16.628 ( -2.378 -2.378 0.000) 3.362 16.882 ( 4.849 4.849 0.000) 6.857 16.957 ( -14.056 -14.056 0.000) 19.878 17.232 ( -2.379 -2.379 0.000) 3.364 17.957 ( -4.943 -4.943 0.000) 6.990 18.648 ( 18.540 18.540 0.000) 26.220 19.346 ( 9.110 9.110 0.000) 12.884 19.469 ( -29.090 -29.090 0.000) 41.140 20.374 ( 9.825 9.825 0.000) 13.895 21.410 ( 0.521 0.521 0.000) 0.736 35.715 ( -0.699 -0.699 0.000) 0.988 35.754 ( 1.022 1.022 0.000) 1.445 36.080 ( 0.707 0.707 0.000) 1.000 36.091 ( 0.056 0.056 0.000) 0.079 36.322 ( 0.534 0.534 0.000) 0.755 37.073 ( -4.518 -4.518 0.000) 6.390 38.867 ( 3.521 3.521 0.000) 4.979 38.894 ( -0.174 -0.174 0.000) 0.246 ======================= Grid point 5 (5/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 7.065 7.065 0.000) 9.992 0.845 ( 7.736 7.736 0.000) 10.940 0.885 ( 1.431 1.431 0.000) 2.023 0.996 ( 1.472 1.472 0.000) 2.082 1.158 ( -1.001 -1.001 0.000) 1.415 1.243 ( 5.525 5.525 0.000) 7.813 1.267 ( -1.144 -1.144 0.000) 1.618 1.271 ( 0.085 0.085 0.000) 0.121 1.339 ( 0.943 0.943 0.000) 1.334 1.537 ( 9.541 9.541 0.000) 13.492 1.609 ( 1.022 1.022 0.000) 1.445 1.610 ( -1.038 -1.038 0.000) 1.468 1.613 ( -2.057 -2.057 0.000) 2.910 1.685 ( 2.847 2.847 0.000) 4.026 1.695 ( -2.916 -2.916 0.000) 4.124 1.770 ( -0.252 -0.252 0.000) 0.357 2.085 ( -0.196 -0.196 0.000) 0.277 2.130 ( -0.900 -0.900 0.000) 1.273 4.019 ( -0.558 -0.558 0.000) 0.789 4.024 ( 0.058 0.058 0.000) 0.082 4.042 ( 0.233 0.233 0.000) 0.329 4.526 ( -2.482 -2.482 0.000) 3.510 4.544 ( 3.665 3.665 0.000) 5.183 4.843 ( -0.299 -0.299 0.000) 0.423 8.010 ( -26.428 -26.428 0.000) 37.374 8.216 ( 3.149 3.149 0.000) 4.453 8.701 ( 7.652 7.652 0.000) 10.821 8.712 ( 1.261 1.261 0.000) 1.783 9.813 ( 26.194 26.194 0.000) 37.045 9.843 ( 3.995 3.995 0.000) 5.650 11.966 ( 5.229 5.229 0.000) 7.395 14.800 ( 9.511 9.511 0.000) 13.451 15.528 ( -2.364 -2.364 0.000) 3.344 15.795 ( 1.181 1.181 0.000) 1.670 16.098 ( 6.021 6.021 0.000) 8.515 16.192 ( 4.230 4.230 0.000) 5.983 16.277 ( -17.520 -17.520 0.000) 24.777 16.496 ( -4.440 -4.440 0.000) 6.279 17.020 ( 1.358 1.358 0.000) 1.920 17.093 ( -3.998 -3.998 0.000) 5.654 17.532 ( -9.283 -9.283 0.000) 13.129 18.003 ( -37.326 -37.326 0.000) 52.787 19.721 ( 7.775 7.775 0.000) 10.995 19.746 ( 26.980 26.980 0.000) 38.156 20.665 ( 3.495 3.495 0.000) 4.942 21.386 ( -2.562 -2.562 0.000) 3.624 35.686 ( -0.608 -0.608 0.000) 0.861 35.803 ( 1.180 1.180 0.000) 1.668 36.092 ( -0.004 -0.004 0.000) 0.006 36.110 ( 0.635 0.635 0.000) 0.898 36.374 ( 2.237 2.237 0.000) 3.164 36.834 ( -6.549 -6.549 0.000) 9.262 38.889 ( -0.044 -0.044 0.000) 0.062 39.021 ( 3.308 3.308 0.000) 4.678 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.000 0.000 0.000) 0.000 0.931 ( 0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.048 ( -0.000 -0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.762 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.904 ( -0.000 -0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.642 ( 0.000 0.000 0.000) 0.000 4.841 ( 0.000 0.000 0.000) 0.000 7.371 ( 0.000 0.000 0.000) 0.000 8.289 ( 0.000 0.000 0.000) 0.000 8.725 ( 0.000 0.000 0.000) 0.000 8.870 ( 0.000 0.000 0.000) 0.000 9.929 ( 0.000 0.000 0.000) 0.000 10.415 ( 0.000 0.000 0.000) 0.000 12.082 ( 0.000 0.000 0.000) 0.000 15.127 ( 0.000 0.000 0.000) 0.000 15.479 ( 0.000 0.000 0.000) 0.000 15.772 ( 0.000 0.000 0.000) 0.000 15.820 ( 0.000 0.000 0.000) 0.000 16.255 ( 0.000 0.000 0.000) 0.000 16.361 ( 0.000 0.000 0.000) 0.000 16.467 ( -0.000 -0.000 0.000) 0.000 16.935 ( 0.000 0.000 0.000) 0.000 16.984 ( 0.000 0.000 0.000) 0.000 17.055 ( 0.000 0.000 0.000) 0.000 17.347 ( 0.000 0.000 0.000) 0.000 19.893 ( 0.000 0.000 0.000) 0.000 20.474 ( 0.000 0.000 0.000) 0.000 20.662 ( 0.000 0.000 0.000) 0.000 21.256 ( 0.000 0.000 0.000) 0.000 35.672 ( 0.000 0.000 0.000) 0.000 35.831 ( 0.000 0.000 0.000) 0.000 36.092 ( 0.000 0.000 0.000) 0.000 36.124 ( 0.000 0.000 0.000) 0.000 36.473 ( 0.000 0.000 0.000) 0.000 36.636 ( 0.000 0.000 0.000) 0.000 38.889 ( 0.000 0.000 0.000) 0.000 39.094 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 15 (7/42) ======================= q-point: (-0.21 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 0.000 -7.805 -10.401) 13.004 0.479 ( 0.000 -10.521 -11.610) 15.668 0.751 ( 0.000 -15.669 -16.917) 23.059 0.897 ( 0.000 -0.120 -4.948) 4.949 0.929 ( 0.000 -3.323 -6.755) 7.528 1.203 ( 0.000 0.401 -0.692) 0.799 1.229 ( 0.000 -1.721 -0.663) 1.844 1.252 ( 0.000 -0.386 -0.032) 0.387 1.285 ( 0.000 -2.514 0.576) 2.580 1.323 ( 0.000 -1.295 -2.178) 2.533 1.428 ( -0.000 -2.272 1.992) 3.022 1.609 ( -0.000 2.202 0.966) 2.405 1.648 ( 0.000 -1.707 1.021) 1.989 1.702 ( -0.000 3.360 -1.124) 3.543 1.862 ( -0.000 0.660 -0.480) 0.816 1.874 ( 0.000 1.463 -5.040) 5.247 1.948 ( 0.000 -5.244 -1.142) 5.367 2.218 ( -0.000 2.423 1.093) 2.658 4.044 ( 0.000 0.588 -1.712) 1.810 4.046 ( -0.000 -0.547 0.514) 0.751 4.058 ( 0.000 -0.729 -1.833) 1.973 4.180 ( -0.000 -8.972 7.306) 11.570 4.848 ( 0.000 10.500 -8.929) 13.783 4.900 ( -0.000 3.881 1.464) 4.148 8.139 ( 0.000 -13.924 4.448) 14.617 8.176 ( 0.000 -18.002 3.817) 18.402 8.336 ( 0.000 -10.246 -6.719) 12.252 8.580 ( 0.000 -3.184 0.509) 3.225 9.531 ( 0.000 9.123 -7.915) 12.078 9.538 ( 0.000 8.528 -7.871) 11.605 12.806 ( 0.000 29.951 -75.464) 81.191 14.258 ( -0.000 -3.943 18.967) 19.372 15.756 ( 0.000 2.129 -4.811) 5.261 15.904 ( 0.000 0.966 -2.370) 2.559 15.913 ( 0.000 2.673 -2.968) 3.994 16.028 ( 0.000 -4.977 -4.848) 6.948 16.726 ( 0.000 0.169 -0.459) 0.489 16.785 ( 0.000 -4.684 -1.216) 4.840 17.093 ( -0.000 15.180 3.903) 15.674 17.229 ( -0.000 3.738 0.811) 3.825 17.939 ( 0.000 -23.894 6.999) 24.899 18.499 ( -0.000 11.533 -5.483) 12.770 18.970 ( -0.000 -9.572 24.141) 25.969 20.061 ( -0.000 11.052 -7.526) 13.371 20.173 ( 0.000 -0.342 -8.736) 8.743 20.776 ( -0.000 -24.224 34.214) 41.921 35.725 ( -0.000 0.022 0.295) 0.296 35.727 ( -0.000 -0.308 0.796) 0.853 36.120 ( 0.000 -1.294 -2.346) 2.680 36.140 ( 0.000 -1.870 -3.185) 3.694 36.327 ( 0.000 -3.636 2.735) 4.550 37.166 ( -0.000 15.243 -4.496) 15.892 38.842 ( 0.000 -3.099 -1.308) 3.364 38.946 ( 0.000 0.606 -4.718) 4.757 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -0.000 11.539 0.866) 11.572 0.710 ( -0.000 11.137 6.253) 12.772 0.900 ( -0.000 0.149 0.261) 0.301 0.969 ( -0.000 4.462 3.614) 5.742 1.094 ( -0.000 11.008 9.869) 14.784 1.192 ( 0.000 -0.519 -0.194) 0.554 1.245 ( 0.000 0.109 -0.770) 0.778 1.281 ( -0.000 1.858 -0.711) 1.990 1.353 ( -0.000 1.721 3.243) 3.672 1.361 ( -0.000 6.307 1.730) 6.540 1.493 ( -0.000 3.642 -2.344) 4.331 1.537 ( 0.000 -3.983 -0.481) 4.012 1.640 ( 0.000 -2.221 -0.598) 2.300 1.716 ( -0.000 3.574 -0.835) 3.671 1.825 ( -0.000 -3.211 3.463) 4.723 1.833 ( 0.000 -2.434 0.556) 2.497 2.048 ( -0.000 4.356 0.977) 4.464 2.160 ( 0.000 -2.962 -0.412) 2.990 4.031 ( -0.000 -0.604 1.736) 1.838 4.059 ( -0.000 0.693 -0.035) 0.694 4.079 ( -0.000 1.212 1.959) 2.303 4.317 ( 0.000 3.940 -8.238) 9.132 4.674 ( -0.000 -5.820 8.135) 10.003 4.826 ( 0.000 -2.509 -1.875) 3.132 8.431 ( -0.000 10.530 -0.082) 10.530 8.624 ( -0.000 13.474 1.151) 13.524 8.652 ( -0.000 21.464 0.547) 21.471 8.672 ( -0.000 15.443 -6.498) 16.755 9.261 ( 0.000 -16.834 7.666) 18.497 9.284 ( 0.000 -15.889 7.158) 17.427 12.567 ( -0.000 1.358 59.801) 59.816 14.366 ( 0.000 6.283 -21.513) 22.411 15.803 ( -0.000 4.767 1.342) 4.952 15.879 ( -0.000 0.451 3.143) 3.175 15.898 ( -0.000 0.158 0.391) 0.422 16.163 ( -0.000 8.296 4.870) 9.620 16.731 ( 0.000 -15.669 -6.603) 17.003 16.808 ( -0.000 5.762 0.450) 5.780 16.846 ( 0.000 -1.322 -1.478) 1.983 17.134 ( 0.000 -5.232 0.457) 5.251 18.250 ( 0.000 -10.065 6.150) 11.795 18.493 ( -0.000 25.964 -9.219) 27.552 19.182 ( 0.000 11.488 -21.991) 24.811 19.702 ( 0.000 -23.923 8.814) 25.495 20.184 ( -0.000 0.832 13.425) 13.450 20.987 ( 0.000 0.682 -22.581) 22.592 35.722 ( 0.000 -0.293 0.139) 0.324 35.736 ( 0.000 0.437 -1.033) 1.121 36.154 ( -0.000 1.816 3.444) 3.894 36.166 ( -0.000 0.838 4.952) 5.023 36.446 ( -0.000 8.212 -3.553) 8.948 36.870 ( 0.000 -13.935 0.244) 13.937 38.924 ( -0.000 4.619 -0.372) 4.634 38.931 ( -0.000 -0.787 3.637) 3.721 ======================= Grid point 17 (9/42) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 3.100 8.204 -1.610) 8.917 0.912 ( 0.977 1.276 -2.769) 3.201 0.924 ( 1.477 6.923 1.782) 7.300 1.037 ( 0.997 1.257 -0.019) 1.604 1.150 ( -2.676 -0.260 -0.659) 2.768 1.220 ( 0.016 -0.033 -0.723) 0.724 1.271 ( 1.957 0.244 0.956) 2.192 1.334 ( 2.704 -0.597 1.434) 3.119 1.396 ( -0.703 3.874 3.068) 4.991 1.443 ( 1.157 -3.728 1.482) 4.175 1.571 ( 0.577 0.127 -1.989) 2.075 1.603 ( 1.335 0.203 -3.253) 3.522 1.654 ( 4.157 11.136 2.768) 12.205 1.731 ( -3.253 -2.370 0.279) 4.034 1.749 ( -2.031 0.923 -0.581) 2.305 1.766 ( 1.064 -2.166 0.047) 2.414 2.103 ( -0.279 -0.992 0.496) 1.143 2.111 ( -0.954 0.383 0.345) 1.084 4.028 ( 0.512 -0.338 0.919) 1.105 4.054 ( -1.693 0.764 -0.019) 1.858 4.093 ( -0.283 0.602 3.646) 3.706 4.347 ( 2.107 -3.459 -6.509) 7.666 4.645 ( 0.715 2.501 4.633) 5.314 4.819 ( -0.090 1.372 -2.690) 3.021 8.186 ( -26.997 -22.017 9.109) 36.008 8.599 ( -5.122 10.048 -3.613) 11.842 8.692 ( -3.456 5.090 1.490) 6.330 8.737 ( -7.886 7.907 -2.345) 11.411 9.446 ( 24.409 -17.405 4.753) 30.353 9.693 ( 24.771 21.091 -5.575) 33.007 12.705 ( -0.578 9.200 47.572) 48.457 14.568 ( 5.314 7.688 -25.781) 27.423 15.813 ( -8.356 9.422 2.825) 12.906 15.865 ( -1.954 -1.496 0.909) 2.623 16.033 ( 4.457 3.373 -0.720) 5.635 16.236 ( -6.647 -6.982 -8.122) 12.605 16.355 ( -9.973 5.872 3.617) 12.125 16.570 ( -9.009 -2.504 -4.413) 10.340 17.040 ( 1.616 -4.909 1.297) 5.328 17.107 ( 5.506 5.755 -1.241) 8.061 17.851 ( -23.492 4.678 4.887) 24.446 18.137 ( -40.468 -21.025 -4.491) 45.825 19.538 ( 18.872 -6.826 -4.967) 20.674 19.701 ( 16.548 20.074 -4.957) 26.484 20.392 ( 15.026 -7.538 13.560) 21.598 21.035 ( 9.205 -5.806 -13.321) 17.202 35.702 ( -0.723 -0.371 0.857) 1.181 35.760 ( 1.242 0.088 -1.753) 2.150 36.167 ( -0.412 0.728 3.814) 3.905 36.210 ( 1.521 1.317 4.473) 4.905 36.487 ( -6.636 0.053 0.139) 6.638 36.694 ( -0.450 -0.024 -5.811) 5.828 38.918 ( 0.059 -0.471 2.269) 2.318 39.033 ( 1.048 4.053 -2.333) 4.792 ======================= Grid point 19 (10/42) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 9.772 6.042 -0.941) 11.528 0.729 ( 10.399 2.534 -5.777) 12.162 0.909 ( 0.356 0.863 -1.968) 2.178 0.985 ( 3.101 1.033 -2.566) 4.155 1.167 ( 6.975 5.317 -5.853) 10.544 1.170 ( -0.827 -1.264 0.269) 1.534 1.263 ( 0.196 1.493 -0.212) 1.520 1.307 ( 2.932 1.191 -1.301) 3.422 1.347 ( 1.179 1.015 -2.462) 2.912 1.399 ( 7.331 3.388 -1.424) 8.201 1.514 ( 3.045 2.219 2.388) 4.461 1.565 ( -3.607 2.291 0.647) 4.322 1.635 ( -1.818 -0.461 1.132) 2.191 1.692 ( 3.073 -2.347 0.696) 3.929 1.777 ( -1.904 -4.355 -0.419) 4.772 1.833 ( -2.416 0.534 -4.050) 4.746 2.074 ( 2.481 1.678 -0.761) 3.090 2.143 ( -2.332 -1.438 0.812) 2.858 4.037 ( -0.541 0.412 -1.207) 1.385 4.040 ( 0.549 -1.428 0.235) 1.548 4.073 ( 1.115 -0.204 -3.197) 3.392 4.358 ( 2.721 3.105 8.171) 9.155 4.659 ( -4.054 -1.275 -7.159) 8.325 4.827 ( -1.875 -0.014 1.890) 2.662 8.217 ( 16.586 -11.993 7.929) 21.950 8.559 ( 3.653 3.026 -4.658) 6.649 8.658 ( -4.074 -3.689 -1.177) 5.621 8.730 ( -13.246 -20.594 -7.221) 25.529 9.179 ( 27.766 28.219 3.918) 39.782 9.697 ( -6.856 15.980 -6.133) 18.439 12.566 ( 3.000 0.381 -58.939) 59.017 14.420 ( 6.735 5.150 22.284) 23.843 15.683 ( 2.977 -8.324 -1.928) 9.048 15.868 ( 1.326 -0.120 -6.488) 6.623 15.968 ( 2.170 4.925 -0.127) 5.384 16.159 ( 6.316 -0.593 -1.822) 6.600 16.551 ( -16.651 -14.346 6.904) 23.037 16.619 ( -1.449 -9.164 0.543) 9.293 16.981 ( 4.962 3.825 1.368) 6.413 17.150 ( -3.976 -0.084 -0.846) 4.066 17.832 ( -3.987 -21.791 -0.022) 22.153 18.628 ( -22.681 -21.089 12.281) 33.317 19.186 ( 25.694 17.110 4.821) 31.244 19.590 ( 1.201 3.182 -6.063) 6.952 20.511 ( -2.630 17.472 -8.302) 19.522 21.108 ( 0.012 8.399 21.058) 22.671 35.709 ( -0.338 -0.684 -0.633) 0.991 35.753 ( 0.554 1.086 1.662) 2.061 36.145 ( 1.453 -0.245 -3.861) 4.133 36.183 ( 1.114 0.996 -5.461) 5.661 36.382 ( 5.327 -3.946 0.752) 6.672 36.861 ( -11.106 -2.217 3.741) 11.928 38.929 ( -0.643 -0.140 -3.636) 3.696 38.948 ( 4.133 2.178 0.843) 4.747 ======================= Grid point 20 (11/42) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 0.828 -0.828 -4.700) 4.844 0.992 ( -0.997 0.997 0.050) 1.411 1.046 ( 0.968 -0.968 -2.408) 2.770 1.098 ( -1.382 1.382 -1.366) 2.385 1.107 ( -1.949 1.949 1.550) 3.163 1.163 ( -0.826 0.826 -4.230) 4.389 1.302 ( 1.766 -1.766 2.999) 3.903 1.367 ( 3.777 -3.777 -0.162) 5.344 1.371 ( -0.169 0.169 5.007) 5.013 1.476 ( -2.546 2.546 4.146) 5.491 1.552 ( 1.331 -1.331 -2.971) 3.517 1.634 ( -0.637 0.637 0.029) 0.901 1.658 ( 0.382 -0.382 -3.957) 3.993 1.717 ( -3.749 3.749 -0.804) 5.363 1.729 ( 4.876 -4.876 -1.556) 7.069 1.934 ( -1.828 1.828 -0.877) 2.730 2.037 ( -2.031 2.031 1.452) 3.218 2.094 ( 0.710 -0.710 0.312) 1.051 4.032 ( 0.335 -0.335 -0.274) 0.547 4.039 ( -1.285 1.285 0.211) 1.830 4.096 ( 0.143 -0.143 5.027) 5.031 4.322 ( 3.274 -3.274 -5.091) 6.881 4.707 ( -1.481 1.481 2.548) 3.298 4.840 ( -1.889 1.889 -2.907) 3.948 7.575 ( -2.774 2.774 10.997) 11.676 8.695 ( -22.198 22.198 -11.009) 33.266 8.699 ( 4.939 -4.939 1.794) 7.212 8.713 ( 2.996 -2.996 1.575) 4.520 9.522 ( 21.376 -21.376 3.731) 30.460 10.213 ( 3.901 -3.901 -7.137) 9.021 12.807 ( -5.342 5.342 44.179) 44.821 14.766 ( 0.232 -0.232 -30.140) 30.142 15.727 ( -0.098 0.098 -3.131) 3.135 15.853 ( -14.253 14.253 5.583) 20.916 16.034 ( -4.970 4.970 -0.626) 7.056 16.194 ( 2.288 -2.288 -0.805) 3.334 16.214 ( -0.223 0.223 -2.719) 2.737 16.636 ( -5.757 5.757 -14.566) 16.687 16.967 ( 0.690 -0.690 1.092) 1.465 17.242 ( -4.388 4.388 4.615) 7.734 17.264 ( -3.874 3.874 4.229) 6.921 17.654 ( -23.279 23.279 4.505) 33.228 19.662 ( 13.597 -13.597 -8.034) 20.840 20.170 ( 5.857 -5.857 -11.680) 14.319 20.434 ( 13.151 -13.151 18.486) 26.223 21.075 ( 4.406 -4.406 -7.039) 9.401 35.689 ( -0.068 0.068 1.230) 1.234 35.776 ( 0.732 -0.732 -2.258) 2.485 36.171 ( -0.366 0.366 3.229) 3.270 36.268 ( -0.698 0.698 6.844) 6.915 36.361 ( 2.868 -2.868 -3.607) 5.428 36.711 ( -8.067 8.067 -4.765) 12.364 38.914 ( 0.179 -0.179 1.652) 1.671 39.092 ( -1.300 1.300 -3.252) 3.736 ======================= Grid point 22 (12/42) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 4.285 2.442 -2.139) 5.376 0.940 ( 0.336 1.605 -0.369) 1.681 0.982 ( 6.276 4.063 0.608) 7.501 1.050 ( 2.665 -0.154 -1.738) 3.186 1.106 ( -1.770 -1.179 2.131) 3.011 1.191 ( -2.022 -2.589 3.113) 4.526 1.315 ( 0.632 1.205 -3.424) 3.685 1.370 ( -0.416 1.083 -4.755) 4.894 1.407 ( 2.738 1.713 -3.307) 4.622 1.474 ( -5.058 1.993 0.514) 5.461 1.578 ( -1.038 0.119 2.665) 2.862 1.623 ( 1.416 -1.200 2.685) 3.264 1.654 ( -0.477 -2.993 1.106) 3.226 1.668 ( 1.400 -2.993 2.002) 3.864 1.777 ( 6.708 6.378 -2.049) 9.481 1.822 ( 0.390 3.189 -1.251) 3.448 2.063 ( -2.254 -3.404 -0.705) 4.143 2.102 ( -0.220 -0.149 1.059) 1.091 4.018 ( 0.610 -1.405 -0.237) 1.550 4.037 ( -0.221 0.247 0.390) 0.511 4.093 ( 0.508 0.223 -5.486) 5.514 4.386 ( -2.621 1.374 6.471) 7.115 4.664 ( 2.292 1.011 -3.744) 4.505 4.817 ( 0.238 -0.028 2.478) 2.489 7.704 ( -14.696 -17.907 -12.145) 26.156 8.298 ( 15.331 -12.933 11.392) 23.067 8.733 ( -0.524 1.112 -1.248) 1.752 8.779 ( -0.072 5.862 -0.095) 5.864 9.843 ( -9.571 13.696 -5.010) 17.444 10.133 ( 11.974 16.589 7.281) 21.716 12.692 ( 5.487 -0.530 -51.804) 52.096 14.713 ( 5.692 7.881 28.416) 30.033 15.618 ( 7.455 -8.692 -4.104) 12.164 15.818 ( -7.598 -3.868 1.610) 8.677 15.969 ( -0.631 -10.628 -0.605) 10.664 16.159 ( 3.137 4.426 3.856) 6.656 16.292 ( -0.435 1.393 -0.730) 1.632 16.429 ( 6.217 -4.019 6.673) 9.966 17.050 ( -4.309 -0.596 -3.449) 5.551 17.142 ( 10.945 -4.660 0.520) 11.907 17.357 ( -14.135 -27.460 -0.431) 30.888 17.404 ( -5.188 -18.455 1.834) 19.258 19.814 ( -1.215 9.395 -0.457) 9.484 20.113 ( 12.574 19.331 8.178) 24.468 20.668 ( -8.302 9.500 -9.422) 15.746 21.162 ( -4.496 2.457 10.128) 11.350 35.691 ( -0.248 -0.351 -1.336) 1.404 35.782 ( 0.134 0.740 2.765) 2.866 36.164 ( 0.433 0.065 -4.691) 4.711 36.225 ( 2.324 -0.644 -7.602) 7.975 36.403 ( 1.369 -0.468 2.561) 2.942 36.637 ( -2.816 -4.462 6.830) 8.631 38.918 ( -0.280 0.021 -2.680) 2.695 39.055 ( 2.296 0.857 2.727) 3.666 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -7.874 7.874 5.803) 12.557 0.533 ( -6.990 6.990 10.167) 14.180 0.897 ( -8.855 8.855 9.172) 15.522 0.901 ( -0.358 0.358 5.600) 5.623 0.965 ( -5.767 5.767 8.524) 11.797 1.190 ( 0.848 -0.848 0.099) 1.203 1.256 ( -1.698 1.698 0.882) 2.558 1.261 ( -0.674 0.674 0.801) 1.246 1.302 ( -2.048 2.048 -1.944) 3.488 1.335 ( -1.039 1.039 2.657) 3.036 1.453 ( -2.352 2.352 -2.154) 3.963 1.629 ( 0.281 -0.281 -1.847) 1.889 1.635 ( -0.560 0.560 -0.145) 0.805 1.678 ( 2.116 -2.116 0.644) 3.061 1.817 ( 2.365 -2.365 0.467) 3.377 1.865 ( 0.884 -0.884 5.126) 5.276 2.008 ( -3.802 3.802 0.984) 5.466 2.193 ( 2.205 -2.205 -1.159) 3.327 4.035 ( 0.251 -0.251 -0.276) 0.450 4.047 ( 0.160 -0.160 1.133) 1.156 4.056 ( -0.315 0.315 2.677) 2.714 4.263 ( -5.767 5.767 -8.042) 11.454 4.773 ( 5.916 -5.916 8.490) 11.919 4.875 ( 2.237 -2.237 -1.501) 3.501 8.015 ( -1.915 1.915 -6.025) 6.606 8.404 ( -7.199 7.199 5.519) 11.581 8.602 ( -25.864 25.864 -3.411) 36.735 8.613 ( -2.898 2.898 -0.283) 4.107 9.175 ( 20.716 -20.716 8.950) 30.633 9.723 ( -4.216 4.216 7.042) 9.227 12.631 ( 9.610 -9.610 71.439) 72.720 14.304 ( -4.268 4.268 -19.848) 20.746 15.700 ( 4.665 -4.665 1.683) 6.808 15.824 ( -1.410 1.410 9.192) 9.406 15.945 ( -0.861 0.861 4.754) 4.907 16.083 ( -2.093 2.093 -0.880) 3.088 16.640 ( 2.936 -2.936 1.130) 4.303 16.877 ( -3.520 3.520 -0.997) 5.076 16.910 ( 13.991 -13.991 -4.416) 20.273 17.219 ( 2.164 -2.164 -1.052) 3.236 17.927 ( 2.849 -2.849 -3.532) 5.358 18.659 ( -15.763 15.763 1.702) 22.357 18.987 ( 2.203 -2.203 -25.118) 25.311 19.693 ( 15.423 -15.423 13.378) 25.588 20.446 ( -9.641 9.641 6.750) 15.214 20.990 ( -11.959 11.959 -31.268) 35.549 35.717 ( 0.407 -0.407 0.181) 0.603 35.740 ( -0.706 0.706 -1.226) 1.582 36.120 ( -0.631 0.631 2.669) 2.814 36.160 ( -1.273 1.273 4.450) 4.801 36.322 ( -0.627 0.627 -0.490) 1.013 37.071 ( 8.411 -8.411 0.346) 11.900 38.873 ( -2.880 2.880 0.628) 4.121 38.942 ( 0.440 -0.440 4.479) 4.522 ======================= Grid point 27 (14/42) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 0.000 -4.377 -8.694) 9.733 0.858 ( 0.000 -6.582 -7.757) 10.173 0.934 ( -0.000 4.432 -3.299) 5.525 1.028 ( 0.000 0.220 -1.415) 1.432 1.196 ( 0.000 -0.001 -2.518) 2.518 1.224 ( -0.000 1.325 1.212) 1.796 1.258 ( -0.000 -1.169 1.586) 1.970 1.260 ( 0.000 -1.569 -3.886) 4.191 1.398 ( 0.000 -2.004 -0.166) 2.011 1.439 ( 0.000 -11.169 -6.178) 12.764 1.480 ( 0.000 -3.865 -1.520) 4.153 1.526 ( -0.000 3.762 0.566) 3.805 1.625 ( -0.000 3.419 0.516) 3.458 1.700 ( 0.000 -3.705 0.623) 3.757 1.843 ( -0.000 2.402 -0.648) 2.488 1.876 ( -0.000 7.511 -1.052) 7.585 2.062 ( 0.000 -3.802 -0.065) 3.802 2.154 ( -0.000 1.489 0.075) 1.491 4.041 ( -0.000 -0.603 1.274) 1.409 4.071 ( 0.000 0.728 -1.947) 2.079 4.147 ( 0.000 -2.480 -4.191) 4.870 4.172 ( -0.000 -2.950 6.155) 6.826 4.777 ( -0.000 3.615 2.908) 4.639 4.818 ( 0.000 6.460 -6.023) 8.832 8.387 ( 0.000 -17.223 3.347) 17.545 8.492 ( 0.000 -20.164 10.146) 22.573 8.643 ( 0.000 -8.254 1.054) 8.321 8.680 ( 0.000 -12.110 -1.484) 12.200 9.443 ( -0.000 17.913 -9.778) 20.408 9.464 ( -0.000 17.210 -9.967) 19.888 13.731 ( -0.000 -0.387 40.533) 40.534 13.837 ( 0.000 9.371 -59.675) 60.407 15.833 ( 0.000 -3.977 -0.612) 4.024 15.933 ( 0.000 1.952 -3.170) 3.723 15.989 ( 0.000 -0.508 -8.951) 8.966 16.241 ( 0.000 -2.122 -1.139) 2.408 16.588 ( -0.000 12.751 5.541) 13.903 16.792 ( -0.000 5.498 3.804) 6.686 16.831 ( 0.000 -6.427 -2.060) 6.749 17.151 ( -0.000 4.032 -1.077) 4.174 18.223 ( -0.000 -18.680 16.320) 24.805 18.454 ( 0.000 7.365 -14.795) 16.527 18.776 ( -0.000 -20.816 17.220) 27.015 19.895 ( -0.000 21.930 -8.381) 23.477 20.468 ( 0.000 -4.979 -14.558) 15.386 20.524 ( -0.000 -5.725 20.947) 21.716 35.717 ( -0.000 -0.356 0.766) 0.845 35.726 ( 0.000 -0.116 -0.344) 0.363 36.217 ( 0.000 -1.410 -1.543) 2.090 36.221 ( 0.000 -1.492 -0.167) 1.501 36.370 ( 0.000 -8.423 2.723) 8.852 36.903 ( -0.000 16.170 -2.896) 16.428 38.916 ( 0.000 -2.378 0.372) 2.407 39.022 ( 0.000 2.415 -5.020) 5.570 ======================= Grid point 28 (15/42) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( -0.000 15.682 -0.000) 15.682 0.339 ( -0.000 15.973 -0.000) 15.973 0.506 ( -0.000 23.822 -0.000) 23.822 0.841 ( -0.000 2.403 -0.000) 2.403 0.852 ( -0.000 3.444 -0.000) 3.444 1.199 ( 0.000 -0.041 0.000) 0.041 1.221 ( -0.000 1.760 -0.000) 1.760 1.250 ( -0.000 1.226 -0.000) 1.226 1.299 ( -0.000 0.737 -0.000) 0.737 1.306 ( -0.000 0.958 -0.000) 0.958 1.455 ( -0.000 2.632 -0.000) 2.632 1.620 ( 0.000 -1.871 0.000) 1.871 1.666 ( 0.000 -0.605 0.000) 0.605 1.686 ( 0.000 -0.660 0.000) 0.660 1.815 ( 0.000 -1.539 0.000) 1.539 1.858 ( 0.000 -0.589 0.000) 0.589 1.935 ( -0.000 5.026 -0.000) 5.026 2.230 ( 0.000 -2.513 0.000) 2.513 4.025 ( 0.000 -0.669 0.000) 0.669 4.037 ( -0.000 0.332 -0.000) 0.332 4.052 ( -0.000 0.765 -0.000) 0.765 4.377 ( -0.000 2.971 -0.000) 2.971 4.633 ( 0.000 -3.451 0.000) 3.451 4.916 ( 0.000 -3.835 0.000) 3.835 8.206 ( -0.000 16.442 -0.000) 16.442 8.214 ( -0.000 17.818 -0.000) 17.818 8.244 ( -0.000 8.293 -0.000) 8.293 8.581 ( -0.000 3.760 -0.000) 3.760 9.447 ( 0.000 -9.081 0.000) 9.081 9.454 ( 0.000 -8.362 0.000) 8.362 11.665 ( -0.000 7.168 -0.000) 7.168 14.447 ( -0.000 4.714 -0.000) 4.714 15.670 ( -0.000 4.978 -0.000) 4.978 15.883 ( -0.000 0.592 -0.000) 0.592 15.884 ( 0.000 -3.088 0.000) 3.088 15.976 ( -0.000 3.935 -0.000) 3.935 16.722 ( 0.000 -0.416 0.000) 0.416 16.767 ( -0.000 5.909 -0.000) 5.909 17.132 ( 0.000 -13.161 0.000) 13.161 17.237 ( 0.000 -3.974 0.000) 3.974 18.008 ( -0.000 23.943 -0.000) 23.943 18.443 ( 0.000 -11.509 0.000) 11.509 19.242 ( -0.000 10.159 -0.000) 10.159 19.978 ( 0.000 -11.686 0.000) 11.686 20.074 ( 0.000 -2.410 0.000) 2.410 21.361 ( 0.000 -3.362 0.000) 3.362 35.728 ( 0.000 -0.293 0.000) 0.293 35.737 ( -0.000 0.470 -0.000) 0.470 36.072 ( -0.000 0.863 -0.000) 0.863 36.094 ( -0.000 0.570 -0.000) 0.570 36.356 ( -0.000 4.133 -0.000) 4.133 37.085 ( 0.000 -7.879 0.000) 7.879 38.828 ( -0.000 3.827 -0.000) 3.827 38.896 ( 0.000 -0.210 0.000) 0.210 ======================= Grid point 29 (16/42) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 2.606 12.229 -0.000) 12.504 0.698 ( 5.919 11.309 -0.000) 12.764 0.883 ( -0.962 3.634 -0.000) 3.759 0.965 ( 1.556 3.103 -0.000) 3.471 1.071 ( 9.800 12.838 -0.000) 16.151 1.180 ( -1.238 -0.563 -0.000) 1.360 1.274 ( 0.684 0.862 -0.000) 1.100 1.280 ( -0.604 2.338 -0.000) 2.415 1.317 ( 0.907 -0.007 0.000) 0.907 1.393 ( 4.269 5.421 -0.000) 6.900 1.560 ( 2.745 3.952 -0.000) 4.812 1.566 ( 2.016 -4.506 0.000) 4.936 1.651 ( 0.696 -0.590 0.000) 0.912 1.699 ( -2.687 2.912 -0.000) 3.962 1.766 ( -2.201 -2.268 0.000) 3.160 1.781 ( -2.222 -1.288 -0.000) 2.569 2.065 ( 1.830 2.648 -0.000) 3.219 2.152 ( -1.078 -2.733 0.000) 2.938 4.018 ( 0.478 -0.401 0.000) 0.624 4.042 ( -0.175 0.364 -0.000) 0.404 4.046 ( -1.917 0.896 -0.000) 2.116 4.483 ( 2.138 4.638 -0.000) 5.107 4.548 ( 0.365 -5.356 0.000) 5.368 4.847 ( 0.007 -1.552 0.000) 1.552 8.305 ( -11.624 17.740 -0.000) 21.209 8.491 ( 2.767 -1.175 0.000) 3.006 8.627 ( -24.248 -16.412 -0.000) 29.280 8.678 ( 1.663 3.012 -0.000) 3.441 9.225 ( 29.192 28.893 0.000) 41.073 9.632 ( 16.384 -6.271 0.000) 17.543 11.899 ( 1.698 11.666 -0.000) 11.789 14.637 ( 5.800 8.015 -0.000) 9.894 15.670 ( -10.597 2.832 -0.000) 10.969 15.789 ( -0.579 4.324 -0.000) 4.362 15.971 ( 5.624 3.931 0.000) 6.862 16.144 ( 1.808 4.568 -0.000) 4.912 16.617 ( -7.835 0.576 -0.000) 7.856 16.629 ( -15.090 -16.584 0.000) 22.422 16.995 ( 3.655 6.123 -0.000) 7.131 17.143 ( -0.444 -5.675 0.000) 5.692 17.830 ( -20.001 -5.547 -0.000) 20.756 18.746 ( -21.741 -25.855 0.000) 33.781 19.239 ( 9.603 21.485 -0.000) 23.533 19.554 ( 7.348 9.796 -0.000) 12.246 20.421 ( 19.991 -4.822 0.000) 20.564 21.347 ( 5.824 -6.222 0.000) 8.522 35.703 ( -1.028 -0.525 -0.000) 1.154 35.773 ( 1.639 0.778 0.000) 1.814 36.100 ( 0.353 1.162 -0.000) 1.215 36.108 ( -0.824 1.594 -0.000) 1.794 36.393 ( -4.542 5.693 -0.000) 7.283 36.909 ( 0.035 -10.010 0.000) 10.010 38.891 ( -0.120 -0.047 -0.000) 0.129 38.957 ( 2.621 4.940 -0.000) 5.592 ======================= Grid point 30 (17/42) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 2.146 -2.146 -11.813) 12.197 0.755 ( 4.046 -4.046 -11.172) 12.552 1.005 ( -0.687 0.687 -4.192) 4.303 1.023 ( 0.775 -0.775 -5.612) 5.718 1.184 ( 3.739 -3.739 -6.947) 8.731 1.196 ( -2.019 2.019 -0.357) 2.878 1.268 ( 1.827 -1.827 0.394) 2.614 1.271 ( 1.108 -1.108 0.063) 1.568 1.304 ( 3.603 -3.603 -5.649) 7.607 1.403 ( 1.994 -1.994 -3.825) 4.752 1.415 ( 2.391 -2.391 1.747) 3.806 1.596 ( -0.355 0.355 1.415) 1.502 1.631 ( 0.742 -0.742 0.317) 1.096 1.684 ( -3.028 3.028 -0.034) 4.283 1.831 ( -2.432 2.432 -0.964) 3.571 1.967 ( -1.523 1.523 -4.565) 5.047 2.025 ( 3.463 -3.463 -0.420) 4.915 2.164 ( -2.239 2.239 1.641) 3.567 4.027 ( 0.022 -0.022 0.505) 0.505 4.073 ( -0.599 0.599 -1.208) 1.476 4.122 ( 1.509 -1.509 -3.590) 4.177 4.134 ( 3.599 -3.599 4.979) 7.121 4.836 ( -2.416 2.416 2.235) 4.082 4.910 ( -5.406 5.406 -5.211) 9.252 7.865 ( -0.690 0.690 8.415) 8.472 8.522 ( 26.077 -26.077 4.240) 37.122 8.528 ( 4.124 -4.124 -5.772) 8.205 8.575 ( 4.250 -4.250 3.919) 7.175 9.395 ( -19.585 19.585 -12.040) 30.201 9.897 ( 3.327 -3.327 -9.547) 10.644 13.732 ( 0.993 -0.993 35.790) 35.817 14.016 ( -10.868 10.868 -62.151) 64.023 15.731 ( -2.826 2.826 -1.011) 4.123 15.978 ( 0.754 -0.754 -7.028) 7.109 16.079 ( 1.729 -1.729 -0.842) 2.586 16.115 ( -0.439 0.439 -10.243) 10.262 16.677 ( -3.632 3.632 -3.014) 5.955 16.752 ( -16.559 16.559 9.521) 25.279 16.876 ( 3.078 -3.078 0.467) 4.378 17.201 ( -1.101 1.101 0.605) 1.670 17.792 ( 2.210 -2.210 10.310) 10.774 18.482 ( 1.076 -1.076 22.788) 22.839 18.756 ( 9.648 -9.648 -9.230) 16.474 19.976 ( -12.558 12.558 -14.535) 22.949 20.412 ( 12.846 -12.846 23.489) 29.694 20.632 ( 8.960 -8.960 -8.451) 15.231 35.713 ( 0.213 -0.213 1.290) 1.325 35.723 ( 0.365 -0.365 -0.424) 0.668 36.182 ( 1.737 -1.737 -3.221) 4.051 36.203 ( 1.382 -1.382 -0.287) 1.976 36.283 ( 2.297 -2.297 3.151) 4.526 37.096 ( -11.201 11.201 -1.958) 15.961 38.890 ( 1.409 -1.409 -1.014) 2.236 39.052 ( -1.062 1.062 -6.027) 6.211 ======================= Grid point 32 (18/42) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 1.929 6.001 -0.000) 6.304 0.935 ( -0.908 3.173 -0.000) 3.301 0.992 ( 3.819 5.706 -0.000) 6.866 1.029 ( -0.171 2.278 -0.000) 2.284 1.135 ( -0.576 -1.215 0.000) 1.345 1.242 ( -3.106 -0.938 -0.000) 3.245 1.274 ( 1.198 0.341 0.000) 1.246 1.307 ( 0.614 0.449 0.000) 0.760 1.360 ( 1.185 1.894 -0.000) 2.234 1.479 ( 2.745 -6.309 0.000) 6.880 1.606 ( 0.501 -0.895 0.000) 1.026 1.639 ( -3.597 -0.548 -0.000) 3.638 1.667 ( -4.502 1.679 -0.000) 4.805 1.736 ( 3.605 2.670 0.000) 4.486 1.737 ( 3.165 1.392 0.000) 3.458 1.792 ( 4.744 7.104 -0.000) 8.542 2.056 ( -3.703 -2.427 -0.000) 4.427 2.114 ( 0.678 -0.831 0.000) 1.072 4.024 ( -1.767 0.981 -0.000) 2.021 4.025 ( 0.281 0.082 0.000) 0.292 4.044 ( 0.199 -0.177 0.000) 0.267 4.457 ( 1.033 -3.878 0.000) 4.013 4.622 ( 1.646 3.658 -0.000) 4.011 4.842 ( -0.140 0.485 -0.000) 0.505 7.575 ( -19.113 -14.625 -0.000) 24.067 8.416 ( -11.964 15.588 -0.000) 19.650 8.721 ( 0.260 -0.335 0.000) 0.424 8.773 ( 8.497 -1.353 0.000) 8.604 9.791 ( 13.340 -8.973 0.000) 16.077 10.219 ( 17.932 12.196 0.000) 21.686 12.118 ( -3.110 9.405 -0.000) 9.905 14.986 ( 9.942 7.323 0.000) 12.348 15.576 ( -8.847 6.876 -0.000) 11.205 15.816 ( -1.280 -1.213 -0.000) 1.763 15.987 ( -14.566 -6.403 -0.000) 15.911 16.201 ( 3.919 2.781 0.000) 4.806 16.280 ( 2.711 -0.462 0.000) 2.750 16.512 ( -3.460 11.876 -0.000) 12.369 17.008 ( -1.749 -3.582 0.000) 3.987 17.145 ( -6.335 10.219 -0.000) 12.024 17.350 ( -28.516 -20.269 -0.000) 34.985 17.425 ( -15.032 -5.806 -0.000) 16.114 19.832 ( 5.508 2.465 0.000) 6.034 20.190 ( 22.296 14.150 0.000) 26.407 20.575 ( 11.292 -11.694 0.000) 16.256 21.270 ( 0.579 -7.299 0.000) 7.322 35.677 ( -0.490 -0.246 -0.000) 0.548 35.817 ( 1.340 0.024 0.000) 1.340 36.123 ( -2.348 2.872 -0.000) 3.709 36.124 ( -0.027 0.742 -0.000) 0.742 36.434 ( 1.011 1.712 -0.000) 1.988 36.708 ( -4.455 -3.302 -0.000) 5.546 38.890 ( -0.149 0.196 -0.000) 0.247 39.083 ( 1.024 2.653 -0.000) 2.844 ======================= Grid point 34 (19/42) ======================= q-point: (-0.42 -0.08 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -4.362 3.440 0.679) 5.597 0.858 ( 4.362 3.440 -0.679) 5.597 0.994 ( 4.416 1.022 -3.760) 5.889 0.994 ( -4.416 1.022 3.760) 5.889 1.176 ( 1.302 -1.817 -2.637) 3.457 1.176 ( -1.302 -1.817 2.637) 3.457 1.317 ( -0.071 3.413 -2.418) 4.183 1.317 ( 0.071 3.413 2.418) 4.183 1.455 ( 0.228 0.423 -1.054) 1.159 1.455 ( -0.228 0.423 1.054) 1.159 1.552 ( -1.230 -0.060 -0.649) 1.392 1.552 ( 1.230 -0.060 0.649) 1.392 1.723 ( -1.903 3.459 -0.537) 3.984 1.723 ( 1.903 3.459 0.537) 3.984 1.741 ( -2.737 -3.287 -0.833) 4.357 1.741 ( 2.737 -3.287 0.833) 4.357 2.113 ( -0.695 -0.944 -0.254) 1.199 2.113 ( 0.695 -0.944 0.254) 1.199 4.044 ( -0.683 -0.870 -0.755) 1.339 4.044 ( 0.683 -0.870 0.755) 1.339 4.206 ( 1.336 1.339 -7.034) 7.284 4.206 ( -1.336 1.339 7.034) 7.284 4.743 ( -0.104 0.159 -4.726) 4.730 4.743 ( 0.104 0.159 4.726) 4.730 8.411 ( -21.630 -21.587 -12.234) 32.916 8.411 ( 21.630 -21.587 12.234) 32.916 8.723 ( -1.246 -0.798 -0.669) 1.624 8.723 ( 1.246 -0.798 0.669) 1.624 9.565 ( -19.311 24.178 -6.723) 31.666 9.565 ( 19.311 24.178 6.723) 31.666 13.775 ( -1.245 2.942 -52.277) 52.374 13.775 ( 1.245 2.942 52.277) 52.374 15.868 ( -6.510 -3.711 0.492) 7.510 15.868 ( 6.510 -3.711 -0.492) 7.510 16.071 ( 5.481 -1.929 -5.800) 8.210 16.071 ( -5.481 -1.929 5.800) 8.210 16.458 ( 1.526 -10.459 -5.242) 11.798 16.458 ( -1.526 -10.459 5.242) 11.798 17.074 ( -7.051 3.952 -1.721) 8.264 17.074 ( 7.051 3.952 1.721) 8.264 17.992 ( 5.130 -31.315 -7.303) 32.562 17.992 ( -5.130 -31.315 7.303) 32.562 19.563 ( -17.332 17.373 -6.435) 25.370 19.563 ( 17.332 17.373 6.435) 25.370 20.713 ( -1.251 11.979 -17.549) 21.284 20.713 ( 1.251 11.979 17.549) 21.284 35.726 ( -0.246 0.148 -1.543) 1.569 35.726 ( 0.246 0.148 1.543) 1.569 36.240 ( -0.176 0.735 -2.200) 2.326 36.240 ( 0.176 0.735 2.200) 2.326 36.555 ( -6.132 -3.672 -5.938) 9.292 36.555 ( 6.132 -3.672 5.938) 9.292 38.975 ( -2.331 0.561 -3.232) 4.024 38.975 ( 2.331 0.561 3.232) 4.024 ======================= Grid point 36 (20/42) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -5.074 5.074 2.540) 7.612 0.933 ( -3.880 3.880 5.960) 8.102 0.994 ( -0.307 0.307 2.219) 2.261 1.057 ( -0.872 0.872 3.589) 3.794 1.104 ( 2.305 -2.305 -1.490) 3.585 1.179 ( 1.850 -1.850 -2.772) 3.811 1.346 ( -2.494 2.494 1.968) 4.039 1.366 ( -2.988 2.988 -2.802) 5.071 1.455 ( -1.211 1.211 -2.382) 2.934 1.468 ( -1.094 1.094 5.104) 5.333 1.548 ( 1.344 -1.344 -2.502) 3.142 1.595 ( 0.346 -0.346 0.546) 0.733 1.632 ( 1.087 -1.087 0.343) 1.575 1.669 ( -6.991 6.991 3.937) 10.642 1.701 ( 3.581 -3.581 0.650) 5.106 1.905 ( 1.211 -1.211 2.220) 2.804 2.074 ( 1.555 -1.555 -2.148) 3.074 2.099 ( 0.146 -0.146 0.033) 0.209 4.025 ( 0.164 -0.164 0.431) 0.489 4.040 ( 0.838 -0.838 -0.031) 1.185 4.198 ( -1.943 1.943 6.732) 7.271 4.236 ( -1.037 1.037 -8.509) 8.634 4.755 ( 1.390 -1.390 5.442) 5.786 4.768 ( 0.867 -0.867 -3.215) 3.441 7.848 ( 0.227 -0.227 -14.986) 14.990 8.415 ( 23.772 -23.772 15.768) 37.132 8.707 ( -3.930 3.930 -0.101) 5.559 8.740 ( -2.944 2.944 0.189) 4.168 9.621 ( -22.914 22.914 -5.953) 32.948 10.050 ( -3.543 3.543 8.470) 9.842 13.809 ( -2.704 2.704 -49.260) 49.408 13.846 ( -0.738 0.738 60.266) 60.275 15.647 ( 1.241 -1.241 4.569) 4.894 16.000 ( 14.631 -14.631 -8.412) 22.336 16.032 ( -1.029 1.029 0.141) 1.461 16.080 ( 1.101 -1.101 9.487) 9.614 16.192 ( -1.768 1.768 -1.054) 2.713 16.471 ( 5.666 -5.666 1.905) 8.236 16.992 ( -1.068 1.068 -1.281) 1.981 17.179 ( -0.142 0.142 3.916) 3.921 17.427 ( 10.986 -10.986 -5.934) 16.631 17.787 ( 28.606 -28.606 -8.536) 41.346 19.611 ( -21.205 21.205 -2.672) 30.107 19.904 ( -6.330 6.330 12.868) 15.675 20.832 ( -6.818 6.818 -20.605) 22.750 20.898 ( -3.860 3.860 9.672) 11.106 35.723 ( -0.236 0.236 -2.222) 2.247 35.730 ( -0.025 0.025 2.083) 2.084 36.244 ( -1.121 1.121 -3.031) 3.421 36.264 ( -1.904 1.904 5.754) 6.353 36.368 ( -1.353 1.353 0.220) 1.926 36.646 ( 9.618 -9.618 -1.676) 13.705 38.956 ( -1.514 1.514 -2.442) 3.248 39.009 ( 0.848 -0.848 4.671) 4.823 ======================= Grid point 41 (21/42) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -0.000 9.870 -2.678) 10.227 0.902 ( 0.000 0.857 -4.713) 4.791 0.911 ( -0.000 7.252 2.470) 7.661 1.024 ( -0.000 0.814 -0.359) 0.889 1.190 ( 0.000 0.825 -1.609) 1.808 1.211 ( -0.000 1.511 3.900) 4.182 1.246 ( 0.000 0.096 -2.068) 2.070 1.301 ( 0.000 -0.140 -0.065) 0.155 1.405 ( -0.000 3.647 3.099) 4.786 1.430 ( 0.000 -3.415 2.345) 4.143 1.563 ( 0.000 3.016 -2.497) 3.916 1.589 ( 0.000 -2.853 -1.445) 3.198 1.612 ( -0.000 13.225 2.451) 13.450 1.732 ( 0.000 -5.968 -0.451) 5.985 1.769 ( 0.000 -3.689 0.356) 3.706 1.792 ( -0.000 3.633 -0.612) 3.685 2.104 ( 0.000 -2.528 0.989) 2.715 2.120 ( -0.000 2.549 0.409) 2.581 4.021 ( -0.000 -0.350 1.462) 1.504 4.073 ( -0.000 0.522 1.125) 1.240 4.100 ( -0.000 0.709 1.465) 1.628 4.320 ( 0.000 -3.391 -6.328) 7.180 4.638 ( -0.000 2.203 5.060) 5.519 4.820 ( 0.000 2.094 -2.763) 3.467 8.508 ( -0.000 -3.333 6.998) 7.751 8.642 ( 0.000 -5.136 -1.993) 5.509 8.878 ( 0.000 -16.867 7.488) 18.454 8.915 ( 0.000 -18.943 4.840) 19.551 9.152 ( -0.000 25.147 -5.242) 25.688 9.195 ( -0.000 24.625 -6.103) 25.370 12.711 ( -0.000 10.448 45.612) 46.793 14.513 ( 0.000 8.353 -25.135) 26.487 15.896 ( 0.000 -1.091 -0.438) 1.176 15.904 ( -0.000 5.561 0.343) 5.572 15.972 ( -0.000 8.063 2.791) 8.532 16.291 ( 0.000 -1.766 -7.516) 7.721 16.517 ( -0.000 2.824 2.960) 4.091 16.713 ( 0.000 -10.017 -3.605) 10.646 17.003 ( -0.000 10.595 0.167) 10.597 17.009 ( 0.000 -6.638 -0.458) 6.653 18.125 ( -0.000 -4.086 8.521) 9.450 18.801 ( 0.000 3.616 -20.257) 20.577 19.115 ( 0.000 -31.876 9.645) 33.303 19.535 ( -0.000 22.378 -7.880) 23.724 20.207 ( -0.000 1.526 14.988) 15.065 20.903 ( 0.000 -7.512 -14.690) 16.499 35.714 ( -0.000 -0.447 0.361) 0.574 35.742 ( 0.000 0.095 -1.030) 1.034 36.179 ( -0.000 0.464 4.383) 4.408 36.185 ( -0.000 1.107 3.289) 3.471 36.598 ( 0.000 -12.411 -1.689) 12.525 36.665 ( -0.000 13.065 -3.484) 13.521 38.917 ( -0.000 -0.529 2.029) 2.097 39.021 ( -0.000 4.723 -2.112) 5.174 ======================= Grid point 42 (22/42) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 0.000 0.000 -16.965) 16.965 0.350 ( 0.000 0.000 -16.965) 16.965 0.524 ( 0.000 0.000 -25.389) 25.389 0.896 ( 0.000 0.000 -6.834) 6.834 0.896 ( 0.000 0.000 -6.834) 6.834 1.206 ( 0.000 0.000 -0.924) 0.924 1.206 ( 0.000 0.000 -0.924) 0.924 1.250 ( 0.000 0.000 -0.906) 0.906 1.250 ( 0.000 0.000 -0.906) 0.906 1.307 ( 0.000 0.000 -1.552) 1.552 1.406 ( -0.000 -0.000 1.857) 1.857 1.619 ( -0.000 -0.000 0.383) 0.383 1.641 ( -0.000 -0.000 1.975) 1.975 1.767 ( 0.000 0.000 -2.743) 2.743 1.867 ( 0.000 0.000 -0.528) 0.528 1.867 ( 0.000 0.000 -0.528) 0.528 1.889 ( 0.000 0.000 -5.136) 5.136 2.245 ( -0.000 -0.000 1.155) 1.155 4.039 ( -0.000 -0.000 0.459) 0.459 4.039 ( -0.000 -0.000 0.459) 0.459 4.051 ( 0.000 0.000 -1.591) 1.591 4.051 ( 0.000 0.000 -1.591) 1.591 4.947 ( -0.000 -0.000 1.470) 1.470 5.007 ( 0.000 0.000 -2.731) 2.731 7.980 ( -0.000 -0.000 3.660) 3.660 7.980 ( -0.000 -0.000 3.660) 3.660 8.229 ( 0.000 0.000 -7.802) 7.802 8.544 ( -0.000 -0.000 0.432) 0.432 9.625 ( 0.000 0.000 -7.980) 7.980 9.625 ( 0.000 0.000 -7.980) 7.980 13.501 ( 0.000 0.000 -38.458) 38.458 14.216 ( -0.000 -0.000 18.018) 18.018 15.894 ( -0.000 -0.000 2.752) 2.752 15.933 ( 0.000 0.000 -5.592) 5.592 15.959 ( 0.000 0.000 -2.305) 2.305 15.959 ( 0.000 0.000 -2.305) 2.305 16.750 ( -0.000 -0.000 0.088) 0.088 16.750 ( -0.000 -0.000 0.088) 0.088 17.269 ( -0.000 -0.000 1.015) 1.015 17.269 ( -0.000 -0.000 1.015) 1.015 17.662 ( -0.000 -0.000 7.025) 7.025 18.621 ( 0.000 0.000 -4.821) 4.821 18.853 ( -0.000 -0.000 25.189) 25.189 20.162 ( -0.000 -0.000 3.025) 3.025 20.169 ( 0.000 0.000 -6.889) 6.889 20.169 ( 0.000 0.000 -6.889) 6.889 35.724 ( -0.000 -0.000 0.675) 0.675 35.724 ( -0.000 -0.000 0.675) 0.675 36.106 ( 0.000 0.000 -1.575) 1.575 36.106 ( 0.000 0.000 -1.575) 1.575 36.290 ( -0.000 -0.000 2.142) 2.142 37.404 ( -0.000 -0.000 0.823) 0.823 38.808 ( 0.000 0.000 -2.058) 2.058 38.953 ( 0.000 0.000 -5.098) 5.098 ======================= Grid point 44 (23/42) ======================= q-point: (-0.62 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.600 -0.029 -7.986) 8.009 0.989 ( 0.549 1.000 -3.341) 3.531 1.026 ( 0.637 1.075 -2.185) 2.517 1.064 ( 2.377 5.132 -2.491) 6.180 1.167 ( -2.909 1.203 0.602) 3.205 1.207 ( -1.783 -0.728 -1.483) 2.431 1.270 ( 1.071 -0.204 0.528) 1.211 1.301 ( 2.180 -2.431 1.501) 3.594 1.373 ( 0.387 -1.767 3.504) 3.943 1.500 ( 0.197 4.856 2.038) 5.270 1.528 ( 0.852 -2.873 -2.091) 3.654 1.624 ( 3.581 -3.610 -4.774) 6.974 1.640 ( 1.087 -0.988 -1.356) 1.999 1.670 ( -1.625 -2.956 0.181) 3.378 1.805 ( -4.123 2.229 -0.624) 4.728 1.903 ( 2.245 9.779 -0.041) 10.033 2.070 ( 1.582 -2.013 1.122) 2.795 2.117 ( -3.505 0.103 0.283) 3.518 4.022 ( 0.522 -0.212 0.541) 0.781 4.064 ( -0.780 -0.157 1.837) 2.002 4.097 ( -0.578 0.073 1.536) 1.643 4.260 ( 2.631 -4.326 -4.037) 6.475 4.722 ( -0.149 4.187 2.296) 4.778 4.884 ( -2.001 4.613 -2.937) 5.823 7.814 ( -19.694 -12.878 8.353) 24.969 8.556 ( 6.870 -6.737 6.600) 11.668 8.683 ( 1.072 -2.106 -1.396) 2.745 8.997 ( 26.479 -24.235 2.709) 35.998 9.177 ( -22.072 22.297 -8.357) 32.468 10.006 ( 15.246 9.091 -6.446) 18.885 12.896 ( -3.128 8.692 37.104) 38.237 14.744 ( 1.100 9.768 -29.270) 30.877 15.781 ( -3.815 -4.472 -1.337) 6.028 16.046 ( 0.838 7.499 -1.987) 7.803 16.133 ( -5.810 9.768 1.103) 11.419 16.174 ( -1.993 0.228 -3.932) 4.415 16.351 ( -13.127 -2.130 0.303) 13.303 16.684 ( -2.096 9.225 -6.385) 11.413 16.937 ( 2.758 -3.792 -0.407) 4.706 17.207 ( 2.767 1.478 -0.897) 3.262 17.683 ( -24.303 -12.314 8.385) 28.506 18.109 ( -19.831 8.124 6.879) 22.507 19.278 ( 23.429 -15.297 -15.095) 31.793 19.990 ( 9.324 7.549 1.416) 12.080 20.233 ( 2.643 -7.634 10.956) 13.612 20.922 ( 11.248 -4.822 -8.140) 14.698 35.695 ( -0.545 -0.280 0.880) 1.073 35.754 ( 1.286 -0.764 -1.237) 1.941 36.179 ( -0.356 0.436 2.654) 2.713 36.229 ( 2.723 0.486 2.687) 3.856 36.359 ( -1.227 -7.718 -1.346) 7.930 36.882 ( -7.195 13.078 -3.138) 15.253 38.911 ( 0.102 -0.189 0.648) 0.682 39.108 ( -0.333 3.131 -3.447) 4.668 ======================= Grid point 46 (24/42) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 6.064 6.064 -5.031) 9.942 0.832 ( 7.574 7.574 0.590) 10.728 0.931 ( 1.061 1.061 -3.696) 3.989 1.008 ( 1.410 1.410 -1.395) 2.434 1.140 ( -1.474 -1.474 1.656) 2.662 1.221 ( -0.404 -0.404 1.424) 1.534 1.299 ( 0.893 0.893 -2.382) 2.697 1.338 ( 2.954 2.954 -4.747) 6.324 1.375 ( 0.952 0.952 -3.573) 3.818 1.515 ( 4.962 4.962 3.804) 7.982 1.585 ( 3.103 3.103 0.694) 4.443 1.604 ( 2.363 2.363 -0.401) 3.366 1.621 ( -1.741 -1.741 -0.628) 2.541 1.639 ( 0.415 0.415 2.623) 2.688 1.695 ( -3.127 -3.127 -0.058) 4.422 1.840 ( -0.145 -0.145 -4.235) 4.240 2.092 ( -0.264 -0.264 -0.552) 0.667 2.113 ( -1.099 -1.099 1.574) 2.212 4.017 ( -0.557 -0.557 -0.249) 0.826 4.041 ( -0.087 -0.087 0.088) 0.151 4.079 ( 0.693 0.693 -4.768) 4.868 4.407 ( 0.930 0.930 7.970) 8.077 4.638 ( -0.161 -0.161 -5.786) 5.791 4.822 ( -0.432 -0.432 2.030) 2.120 8.111 ( 2.214 2.214 10.162) 10.634 8.130 ( -25.602 -25.602 -11.397) 37.957 8.706 ( 6.260 6.260 -0.264) 8.857 8.720 ( 1.783 1.783 -1.019) 2.720 9.743 ( 24.959 24.959 5.791) 35.769 9.903 ( 3.776 3.776 -5.721) 7.826 12.600 ( 3.160 3.160 -56.626) 56.802 14.561 ( 8.044 8.044 24.732) 27.223 15.563 ( -2.093 -2.093 -3.355) 4.474 15.876 ( 0.411 0.411 -7.761) 7.783 16.073 ( 4.709 4.709 2.029) 6.962 16.141 ( -5.299 -5.299 4.973) 8.994 16.241 ( -8.068 -8.068 3.197) 11.850 16.481 ( -5.227 -5.227 1.334) 7.511 17.013 ( 1.298 1.298 0.760) 1.987 17.115 ( -2.508 -2.508 -2.267) 4.210 17.508 ( -9.974 -9.974 2.530) 14.331 17.947 ( -34.998 -34.998 6.015) 49.858 19.701 ( 25.695 25.695 4.420) 36.606 19.736 ( 7.549 7.549 -3.361) 11.193 20.728 ( 3.361 3.361 -6.311) 7.901 21.213 ( 0.857 0.857 15.918) 15.964 35.698 ( -0.436 -0.436 -1.166) 1.319 35.773 ( 0.740 0.740 2.497) 2.708 36.150 ( 0.721 0.721 -5.105) 5.206 36.197 ( 0.529 0.529 -7.072) 7.111 36.353 ( 1.428 1.428 1.591) 2.570 36.761 ( -6.893 -6.893 6.548) 11.743 38.925 ( -0.304 -0.304 -3.391) 3.418 39.001 ( 2.800 2.800 1.841) 4.367 ======================= Grid point 47 (25/42) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -0.000 -0.000 -2.660) 2.660 0.963 ( 0.000 0.000 -3.263) 3.263 1.038 ( 0.000 0.000 -1.363) 1.363 1.046 ( -0.000 -0.000 0.473) 0.473 1.098 ( 0.000 0.000 2.958) 2.958 1.147 ( 0.000 0.000 3.675) 3.675 1.317 ( 0.000 0.000 -5.092) 5.092 1.407 ( 0.000 0.000 -3.651) 3.651 1.411 ( 0.000 0.000 -5.664) 5.664 1.525 ( 0.000 0.000 3.366) 3.366 1.557 ( 0.000 0.000 -1.314) 1.314 1.583 ( 0.000 0.000 2.942) 2.942 1.609 ( 0.000 0.000 0.827) 0.827 1.663 ( 0.000 0.000 5.971) 5.971 1.838 ( 0.000 0.000 -2.817) 2.817 1.900 ( -0.000 -0.000 0.490) 0.490 1.995 ( 0.000 0.000 -2.115) 2.115 2.100 ( 0.000 0.000 2.105) 2.105 4.003 ( 0.000 0.000 -0.448) 0.448 4.039 ( 0.000 0.000 0.812) 0.812 4.096 ( 0.000 0.000 -6.047) 6.047 4.400 ( 0.000 0.000 6.312) 6.312 4.677 ( 0.000 0.000 -3.261) 3.261 4.817 ( 0.000 0.000 2.336) 2.336 7.513 ( 0.000 0.000 -13.357) 13.357 8.161 ( 0.000 0.000 12.359) 12.359 8.745 ( 0.000 0.000 -1.975) 1.975 8.848 ( 0.000 0.000 2.086) 2.086 9.986 ( 0.000 0.000 -5.527) 5.527 10.311 ( 0.000 0.000 8.434) 8.434 12.686 ( 0.000 0.000 -54.097) 54.097 14.816 ( 0.000 0.000 31.501) 31.501 15.521 ( 0.000 0.000 -4.008) 4.008 15.727 ( 0.000 0.000 4.198) 4.198 15.879 ( 0.000 0.000 -5.905) 5.905 16.254 ( -0.000 -0.000 9.435) 9.435 16.270 ( 0.000 0.000 -1.764) 1.764 16.432 ( -0.000 -0.000 3.826) 3.826 16.955 ( 0.000 0.000 -1.832) 1.832 17.039 ( 0.000 0.000 1.534) 1.534 17.054 ( 0.000 0.000 -6.098) 6.098 17.303 ( 0.000 0.000 4.283) 4.283 19.914 ( 0.000 0.000 -3.579) 3.579 20.345 ( 0.000 0.000 11.897) 11.897 20.755 ( 0.000 0.000 -8.703) 8.703 21.173 ( 0.000 0.000 7.972) 7.972 35.687 ( 0.000 0.000 -1.475) 1.475 35.789 ( 0.000 0.000 3.201) 3.201 36.167 ( 0.000 0.000 -6.439) 6.439 36.206 ( 0.000 0.000 -7.717) 7.717 36.427 ( 0.000 0.000 4.451) 4.451 36.568 ( -0.000 -0.000 6.636) 6.636 38.919 ( 0.000 0.000 -2.856) 2.856 39.064 ( 0.000 0.000 2.903) 2.903 ======================= Grid point 54 (26/42) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -0.000 13.309 -0.000) 13.309 0.642 ( -0.000 13.444 -0.000) 13.444 0.903 ( -0.000 3.387 -0.000) 3.387 0.941 ( -0.000 4.765 -0.000) 4.765 0.944 ( -0.000 17.577 -0.000) 17.577 1.201 ( -0.000 0.351 -0.000) 0.351 1.255 ( -0.000 1.318 -0.000) 1.318 1.287 ( -0.000 2.084 -0.000) 2.084 1.312 ( -0.000 0.504 -0.000) 0.504 1.347 ( -0.000 3.717 -0.000) 3.717 1.530 ( -0.000 4.323 -0.000) 4.323 1.543 ( 0.000 -4.098 0.000) 4.098 1.645 ( 0.000 -1.490 0.000) 1.490 1.726 ( -0.000 3.329 -0.000) 3.329 1.774 ( 0.000 -2.375 0.000) 2.375 1.829 ( 0.000 -2.254 0.000) 2.254 2.037 ( -0.000 4.590 -0.000) 4.590 2.165 ( 0.000 -3.549 0.000) 3.549 4.012 ( 0.000 -0.525 0.000) 0.525 4.044 ( -0.000 0.302 -0.000) 0.302 4.073 ( -0.000 1.239 -0.000) 1.239 4.460 ( -0.000 4.969 -0.000) 4.969 4.534 ( 0.000 -5.995 0.000) 5.995 4.846 ( 0.000 -2.140 0.000) 2.140 8.411 ( -0.000 5.900 -0.000) 5.900 8.606 ( -0.000 10.333 -0.000) 10.333 8.656 ( -0.000 26.116 -0.000) 26.116 8.745 ( -0.000 19.972 -0.000) 19.972 9.176 ( 0.000 -17.069 0.000) 17.069 9.209 ( 0.000 -15.173 0.000) 15.173 11.883 ( -0.000 13.982 -0.000) 13.982 14.576 ( -0.000 7.609 -0.000) 7.609 15.805 ( -0.000 7.652 -0.000) 7.652 15.834 ( 0.000 -0.769 0.000) 0.769 15.901 ( -0.000 0.955 -0.000) 0.955 16.104 ( -0.000 9.019 -0.000) 9.019 16.797 ( -0.000 7.704 -0.000) 7.704 16.809 ( 0.000 -16.774 0.000) 16.774 16.858 ( -0.000 0.642 -0.000) 0.642 17.131 ( 0.000 -5.964 0.000) 5.964 18.192 ( 0.000 -10.679 0.000) 10.679 18.581 ( -0.000 28.879 -0.000) 28.879 19.470 ( -0.000 10.680 -0.000) 10.680 19.606 ( 0.000 -24.522 0.000) 24.522 20.005 ( 0.000 -3.514 0.000) 3.514 21.252 ( 0.000 -7.378 0.000) 7.378 35.720 ( 0.000 -0.477 0.000) 0.477 35.748 ( -0.000 0.578 -0.000) 0.578 36.096 ( -0.000 1.360 -0.000) 1.360 36.115 ( -0.000 1.390 -0.000) 1.390 36.484 ( -0.000 8.473 -0.000) 8.473 36.874 ( 0.000 -12.008 0.000) 12.008 38.892 ( 0.000 -0.064 0.000) 0.064 38.928 ( -0.000 5.542 -0.000) 5.542 ======================= Grid point 55 (27/42) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.000 -0.767 -13.894) 13.916 0.724 ( 0.000 -5.595 -12.075) 13.308 1.005 ( 0.000 2.208 -5.317) 5.757 1.014 ( 0.000 -1.123 -6.506) 6.602 1.118 ( 0.000 -7.667 -12.673) 14.812 1.239 ( 0.000 -0.306 0.173) 0.351 1.242 ( 0.000 0.081 -3.161) 3.162 1.249 ( -0.000 1.007 0.069) 1.009 1.286 ( 0.000 -3.050 -0.938) 3.191 1.366 ( 0.000 -1.232 -0.828) 1.485 1.402 ( 0.000 -3.384 -0.342) 3.402 1.587 ( -0.000 1.946 1.116) 2.243 1.633 ( 0.000 -2.282 0.581) 2.355 1.717 ( -0.000 5.123 -0.298) 5.132 1.876 ( 0.000 0.826 -0.841) 1.179 1.969 ( 0.000 -5.137 -0.664) 5.180 1.980 ( 0.000 2.798 -5.026) 5.753 2.191 ( -0.000 1.972 1.432) 2.436 4.031 ( -0.000 -0.390 0.940) 1.018 4.079 ( 0.000 -1.847 0.771) 2.002 4.089 ( 0.000 -2.384 0.494) 2.434 4.104 ( 0.000 -1.509 -2.570) 2.980 4.862 ( -0.000 3.997 2.180) 4.553 4.973 ( -0.000 7.372 -4.284) 8.527 8.042 ( 0.000 -13.885 5.036) 14.771 8.071 ( 0.000 -16.735 6.219) 17.853 8.492 ( 0.000 -6.397 -8.379) 10.542 8.526 ( -0.000 -4.522 6.007) 7.519 9.726 ( 0.000 9.385 -10.641) 14.188 9.732 ( 0.000 8.807 -10.607) 13.786 13.721 ( -0.000 -0.531 33.139) 33.144 14.159 ( 0.000 20.505 -59.389) 62.829 15.790 ( -0.000 0.541 0.830) 0.991 15.978 ( 0.000 2.518 -4.683) 5.317 16.010 ( 0.000 1.296 -6.597) 6.724 16.150 ( 0.000 -4.075 -6.984) 8.086 16.747 ( 0.000 -0.955 -1.907) 2.133 16.799 ( 0.000 -3.536 0.007) 3.536 16.981 ( -0.000 19.935 6.954) 21.113 17.209 ( -0.000 2.618 0.968) 2.791 17.734 ( 0.000 -23.059 13.406) 26.673 18.447 ( -0.000 -14.037 24.675) 28.388 18.668 ( 0.000 10.436 -12.009) 15.910 20.167 ( -0.000 0.803 7.088) 7.133 20.350 ( 0.000 -6.003 2.065) 6.348 20.380 ( 0.000 -3.195 -11.247) 11.692 35.711 ( -0.000 -0.209 0.792) 0.819 35.718 ( 0.000 -0.647 0.392) 0.757 36.174 ( 0.000 -2.511 -2.697) 3.685 36.176 ( 0.000 -2.534 -0.903) 2.690 36.260 ( -0.000 -2.504 3.490) 4.296 37.223 ( -0.000 13.791 -1.633) 13.888 38.875 ( 0.000 -1.478 -1.880) 2.392 39.062 ( 0.000 1.472 -6.378) 6.545 ======================= Grid point 57 (28/42) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 0.421 9.010 -0.000) 9.020 0.908 ( 2.970 8.877 -0.000) 9.361 0.962 ( -0.651 3.520 -0.000) 3.579 1.030 ( 0.233 3.421 -0.000) 3.429 1.169 ( -2.885 -0.286 -0.000) 2.899 1.203 ( 3.913 1.414 0.000) 4.161 1.288 ( -0.749 0.620 -0.000) 0.972 1.301 ( 1.285 -1.487 0.000) 1.965 1.355 ( -0.895 4.913 -0.000) 4.994 1.427 ( 2.492 -5.117 0.000) 5.691 1.594 ( 0.431 -1.131 0.000) 1.210 1.621 ( 3.519 10.130 -0.000) 10.724 1.662 ( 3.546 1.652 0.000) 3.912 1.723 ( -1.817 -0.976 -0.000) 2.062 1.746 ( 0.461 -1.836 0.000) 1.893 1.758 ( -3.697 2.761 -0.000) 4.614 2.098 ( 0.077 -1.290 0.000) 1.292 2.106 ( -0.685 0.144 -0.000) 0.700 4.013 ( 0.669 -0.076 0.000) 0.674 4.045 ( -0.162 -0.139 -0.000) 0.214 4.070 ( -2.374 1.275 -0.000) 2.695 4.425 ( 1.920 -6.264 0.000) 6.552 4.588 ( 1.358 5.494 -0.000) 5.659 4.846 ( -0.161 1.697 -0.000) 1.704 8.090 ( -28.680 -22.055 -0.000) 36.180 8.593 ( 6.595 -2.282 0.000) 6.978 8.679 ( -3.747 6.597 -0.000) 7.587 8.789 ( -16.110 18.512 -0.000) 24.540 9.395 ( 24.838 -16.654 0.000) 29.905 9.755 ( 25.470 21.677 0.000) 33.446 12.185 ( -2.798 15.575 -0.000) 15.824 14.815 ( 5.934 9.277 -0.000) 11.012 15.785 ( -9.544 8.908 -0.000) 13.055 15.853 ( -2.447 0.630 -0.000) 2.526 16.047 ( 5.571 3.186 0.000) 6.417 16.299 ( -3.556 8.381 -0.000) 9.104 16.346 ( -13.543 -9.302 -0.000) 16.430 16.615 ( -7.047 0.261 -0.000) 7.052 17.028 ( 0.173 -4.926 0.000) 4.929 17.120 ( 6.003 5.950 0.000) 8.452 17.803 ( -20.883 1.956 -0.000) 20.974 18.172 ( -42.956 -25.208 -0.000) 49.806 19.676 ( 27.179 13.810 0.000) 30.486 19.702 ( 6.018 4.027 0.000) 7.241 20.239 ( 18.136 -9.230 0.000) 20.350 21.179 ( 7.817 -9.382 0.000) 12.212 35.693 ( -1.028 -0.425 -0.000) 1.112 35.782 ( 1.881 -0.050 0.000) 1.882 36.125 ( -0.013 1.240 -0.000) 1.240 36.150 ( -0.083 2.298 -0.000) 2.299 36.494 ( -6.636 0.359 -0.000) 6.646 36.755 ( 0.562 -0.630 0.000) 0.844 38.894 ( -0.154 0.339 -0.000) 0.373 39.058 ( 1.243 4.719 -0.000) 4.880 ======================= Grid point 58 (29/42) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -2.263 2.263 -0.000) 3.201 0.988 ( -1.552 1.552 -0.000) 2.195 1.061 ( -0.265 0.265 -0.000) 0.374 1.084 ( -3.642 3.642 -0.000) 5.150 1.127 ( -0.330 0.330 -0.000) 0.467 1.248 ( 2.715 -2.715 0.000) 3.840 1.249 ( -2.113 2.113 -0.000) 2.988 1.306 ( 0.712 -0.712 0.000) 1.006 1.365 ( 4.392 -4.392 0.000) 6.212 1.421 ( -3.523 3.523 -0.000) 4.982 1.581 ( 1.489 -1.489 0.000) 2.106 1.633 ( -0.464 0.464 -0.000) 0.657 1.713 ( 2.538 -2.538 0.000) 3.590 1.726 ( -3.775 3.775 -0.000) 5.338 1.731 ( 1.834 -1.834 0.000) 2.594 1.942 ( -2.044 2.044 -0.000) 2.890 2.022 ( -2.261 2.261 -0.000) 3.197 2.091 ( 1.463 -1.463 0.000) 2.070 4.027 ( 0.021 -0.021 0.000) 0.030 4.035 ( 0.558 -0.558 0.000) 0.789 4.054 ( -1.827 1.827 -0.000) 2.584 4.377 ( 3.878 -3.878 0.000) 5.484 4.680 ( -1.793 1.793 -0.000) 2.536 4.868 ( -1.979 1.979 -0.000) 2.799 7.459 ( -3.834 3.834 -0.000) 5.422 8.656 ( 8.915 -8.915 0.000) 12.607 8.706 ( 0.621 -0.620 0.000) 0.878 8.810 ( -21.642 21.642 -0.000) 30.607 9.483 ( 20.849 -20.849 0.000) 29.485 10.293 ( 4.526 -4.526 0.000) 6.401 12.326 ( -10.063 10.063 -0.000) 14.231 15.054 ( 0.482 -0.482 0.000) 0.681 15.760 ( 0.553 -0.553 0.000) 0.782 15.795 ( -13.721 13.721 -0.000) 19.404 16.044 ( -7.797 7.797 -0.000) 11.026 16.206 ( 1.971 -1.971 0.000) 2.787 16.233 ( 0.688 -0.688 0.000) 0.974 16.955 ( 0.479 -0.479 0.000) 0.677 16.962 ( -16.267 16.267 -0.000) 23.005 16.965 ( 0.712 -0.712 0.000) 1.008 17.285 ( 2.530 -2.530 0.000) 3.578 17.610 ( -21.481 21.481 -0.000) 30.379 19.815 ( 3.838 -3.838 0.000) 5.427 20.189 ( 21.804 -21.804 0.000) 30.836 20.296 ( 5.944 -5.944 0.000) 8.406 21.149 ( 4.671 -4.671 0.000) 6.606 35.676 ( -0.178 0.178 -0.000) 0.252 35.803 ( 1.305 -1.305 0.000) 1.845 36.139 ( -0.604 0.604 -0.000) 0.854 36.187 ( -2.515 2.515 -0.000) 3.557 36.398 ( 3.245 -3.245 0.000) 4.590 36.764 ( -7.099 7.099 -0.000) 10.039 38.897 ( -0.383 0.383 -0.000) 0.541 39.126 ( -1.466 1.466 -0.000) 2.073 ======================= Grid point 61 (30/42) ======================= q-point: (-0.33 -0.17 0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -3.925 4.655 -0.597) 6.118 0.945 ( 3.925 4.655 0.597) 6.118 1.018 ( 3.533 1.148 -3.626) 5.191 1.018 ( -3.533 1.148 3.626) 5.191 1.129 ( 2.505 -2.783 -3.100) 4.861 1.129 ( -2.505 -2.783 3.100) 4.861 1.393 ( 1.168 3.506 -3.689) 5.222 1.393 ( -1.168 3.506 3.689) 5.222 1.468 ( -0.592 1.026 -3.301) 3.507 1.468 ( 0.592 1.026 3.301) 3.507 1.550 ( -1.752 -0.221 -2.586) 3.132 1.550 ( 1.752 -0.221 2.586) 3.132 1.649 ( -1.633 -4.763 -0.379) 5.050 1.649 ( 1.633 -4.763 0.379) 5.050 1.818 ( -4.630 4.836 -0.112) 6.696 1.818 ( 4.630 4.836 0.112) 6.696 2.080 ( -1.310 -2.116 -0.993) 2.680 2.080 ( 1.310 -2.116 0.993) 2.680 4.027 ( 0.391 -0.690 -0.563) 0.973 4.027 ( -0.391 -0.690 0.563) 0.973 4.234 ( 1.215 1.139 -8.070) 8.240 4.234 ( -1.215 1.139 8.070) 8.240 4.749 ( 0.663 0.335 -4.229) 4.293 4.749 ( -0.663 0.335 4.229) 4.293 8.006 ( -14.939 -15.260 -16.623) 27.063 8.006 ( 14.939 -15.260 16.623) 27.063 8.764 ( -0.885 2.700 -1.507) 3.216 8.764 ( 0.885 2.700 1.507) 3.216 9.976 ( -10.885 14.846 -7.833) 20.006 9.976 ( 10.885 14.846 7.833) 20.006 13.848 ( -0.870 3.602 -56.496) 56.617 13.848 ( 0.870 3.602 56.496) 56.617 15.726 ( 9.026 -8.442 -6.102) 13.783 15.726 ( -9.026 -8.442 6.102) 13.783 16.053 ( -1.235 -0.348 -6.234) 6.364 16.053 ( 1.235 -0.348 6.234) 6.364 16.322 ( -6.080 -1.739 -2.374) 6.754 16.322 ( 6.080 -1.739 2.374) 6.754 17.114 ( -9.289 -1.139 -2.428) 9.669 17.114 ( 9.289 -1.139 2.428) 9.669 17.369 ( -7.317 -24.221 -0.664) 25.311 17.369 ( 7.317 -24.221 0.664) 25.311 19.915 ( -7.117 14.605 -9.411) 18.776 19.915 ( 7.117 14.605 9.411) 18.776 20.912 ( -1.499 6.167 -13.751) 15.145 20.912 ( 1.499 6.167 13.751) 15.145 35.728 ( -0.212 0.071 -2.395) 2.406 35.728 ( 0.212 0.071 2.395) 2.406 36.269 ( -1.068 2.134 -4.629) 5.208 36.269 ( 1.068 2.134 4.629) 5.208 36.463 ( -0.075 -4.834 -9.026) 10.239 36.463 ( 0.075 -4.834 9.026) 10.239 38.986 ( -1.345 0.440 -3.808) 4.063 38.986 ( 1.345 0.440 3.808) 4.063 ======================= Grid point 70 (31/42) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 0.000 0.049 -9.224) 9.224 0.984 ( 0.000 0.600 -4.343) 4.384 1.023 ( 0.000 3.559 -5.000) 6.137 1.031 ( -0.000 3.881 0.492) 3.912 1.208 ( -0.000 0.139 1.719) 1.725 1.225 ( -0.000 0.857 -0.263) 0.896 1.247 ( 0.000 -0.211 -1.305) 1.322 1.286 ( 0.000 -0.695 -0.121) 0.705 1.364 ( -0.000 -2.325 3.076) 3.856 1.490 ( -0.000 3.392 1.127) 3.574 1.521 ( 0.000 -3.791 -1.686) 4.149 1.582 ( 0.000 -5.016 -5.184) 7.214 1.632 ( -0.000 1.507 -1.174) 1.911 1.691 ( 0.000 -3.674 0.361) 3.692 1.852 ( -0.000 3.650 0.013) 3.650 1.881 ( -0.000 10.315 -0.020) 10.315 2.047 ( 0.000 -3.289 1.405) 3.577 2.154 ( -0.000 0.980 -0.036) 0.981 4.016 ( -0.000 -0.197 1.069) 1.087 4.069 ( -0.000 -1.103 2.912) 3.114 4.110 ( 0.000 0.444 -0.741) 0.864 4.228 ( 0.000 -4.658 -3.456) 5.800 4.722 ( -0.000 5.133 2.280) 5.616 4.906 ( -0.000 5.865 -2.859) 6.525 8.287 ( 0.000 -16.760 9.654) 19.342 8.329 ( 0.000 -20.515 2.127) 20.625 8.572 ( 0.000 -13.799 5.136) 14.724 8.698 ( 0.000 -3.936 -0.397) 3.956 9.618 ( -0.000 19.255 -7.135) 20.535 9.640 ( -0.000 18.021 -6.890) 19.293 12.929 ( -0.000 9.824 34.298) 35.678 14.733 ( 0.000 13.869 -28.794) 31.960 15.833 ( 0.000 -4.449 0.239) 4.455 16.010 ( 0.000 3.987 -4.019) 5.661 16.184 ( -0.000 10.040 4.931) 11.186 16.210 ( 0.000 -2.500 -11.634) 11.900 16.558 ( 0.000 0.024 -1.022) 1.022 16.706 ( -0.000 9.213 4.533) 10.268 16.896 ( 0.000 -4.004 -4.270) 5.853 17.167 ( -0.000 3.962 -0.402) 3.982 17.928 ( 0.000 -18.844 11.973) 22.326 18.507 ( 0.000 -24.479 9.738) 26.344 18.832 ( 0.000 3.837 -21.903) 22.236 19.875 ( -0.000 5.948 12.709) 14.032 20.296 ( -0.000 9.011 0.523) 9.026 20.727 ( 0.000 -8.704 -10.325) 13.504 35.705 ( -0.000 -0.427 0.455) 0.624 35.735 ( 0.000 -0.815 -0.480) 0.946 36.186 ( -0.000 0.289 3.033) 3.047 36.195 ( -0.000 -0.111 1.855) 1.858 36.374 ( 0.000 -9.223 -1.794) 9.396 36.962 ( -0.000 15.190 -2.502) 15.395 38.910 ( -0.000 -0.166 0.207) 0.265 39.110 ( 0.000 3.883 -3.484) 5.216 ======================= Grid point 71 (32/42) ======================= q-point: (-0.54 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.129 -0.129 -9.726) 9.728 0.951 ( 2.000 -2.000 -8.058) 8.540 1.062 ( -1.307 1.307 -1.730) 2.532 1.119 ( 0.935 -0.935 -3.388) 3.637 1.198 ( -2.986 2.986 0.203) 4.228 1.214 ( -0.897 0.897 -0.137) 1.275 1.252 ( 1.757 -1.757 1.910) 3.134 1.275 ( -0.571 0.571 -0.204) 0.832 1.357 ( 0.430 -0.430 2.618) 2.687 1.467 ( 2.780 -2.780 -2.233) 4.521 1.489 ( 5.408 -5.408 -7.308) 10.578 1.580 ( -0.652 0.652 -0.502) 1.050 1.624 ( 0.808 -0.808 0.323) 1.188 1.679 ( -2.476 2.476 0.727) 3.577 1.851 ( -2.475 2.475 -0.899) 3.614 2.012 ( 2.137 -2.137 0.671) 3.096 2.044 ( -1.862 1.862 -2.129) 3.386 2.136 ( -2.267 2.267 1.044) 3.372 4.017 ( 0.301 -0.301 0.439) 0.611 4.046 ( 1.104 -1.104 2.675) 3.097 4.106 ( -0.710 0.710 -0.827) 1.301 4.185 ( 2.857 -2.857 -2.500) 4.751 4.795 ( -2.624 2.624 1.670) 4.070 4.982 ( -4.222 4.222 -2.179) 6.357 7.709 ( -3.406 3.406 6.508) 8.097 8.406 ( 6.910 -6.910 10.344) 14.230 8.448 ( 26.606 -26.606 2.849) 37.735 8.649 ( 1.166 -1.166 -4.521) 4.812 9.607 ( -18.422 18.422 -8.278) 27.337 10.066 ( 2.749 -2.749 -6.718) 7.762 13.038 ( -4.846 4.846 29.112) 29.907 14.959 ( -10.045 10.045 -30.985) 34.086 15.736 ( -0.393 0.393 0.259) 0.614 16.113 ( 1.196 -1.196 -2.065) 2.669 16.132 ( -0.254 0.254 -8.068) 8.076 16.267 ( -1.228 1.228 -4.039) 4.397 16.569 ( -18.641 18.641 7.546) 27.420 16.793 ( -1.815 1.815 -9.122) 9.476 16.868 ( 3.192 -3.192 0.318) 4.525 17.197 ( 0.563 -0.563 -0.039) 0.798 17.535 ( 5.316 -5.316 14.479) 16.314 18.148 ( 4.216 -4.216 10.626) 12.184 19.046 ( 6.248 -6.248 -19.405) 21.323 19.966 ( 8.312 -8.312 21.724) 24.700 20.232 ( -9.963 9.963 -10.071) 17.319 20.798 ( 8.803 -8.803 -6.715) 14.145 35.693 ( -0.106 0.106 0.748) 0.763 35.731 ( 1.328 -1.328 -0.340) 1.909 36.186 ( -0.233 0.233 1.708) 1.740 36.228 ( 1.825 -1.825 1.738) 3.111 36.236 ( 2.648 -2.648 -2.031) 4.260 37.133 ( -10.036 10.036 -1.443) 14.266 38.909 ( 0.035 -0.035 -0.750) 0.752 39.157 ( -1.638 1.638 -4.107) 4.715 ======================= Grid point 81 (33/42) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 0.000 0.000 -14.152) 14.152 0.661 ( 0.000 0.000 -14.152) 14.152 0.990 ( 0.000 0.000 -21.084) 21.084 1.026 ( 0.000 0.000 -5.199) 5.199 1.026 ( 0.000 0.000 -5.199) 5.199 1.239 ( 0.000 0.000 -1.421) 1.421 1.239 ( 0.000 0.000 -1.421) 1.421 1.265 ( 0.000 0.000 -1.256) 1.256 1.265 ( 0.000 0.000 -1.256) 1.256 1.340 ( 0.000 0.000 -1.354) 1.354 1.370 ( -0.000 -0.000 1.472) 1.472 1.605 ( -0.000 -0.000 1.534) 1.534 1.610 ( -0.000 -0.000 0.495) 0.495 1.805 ( 0.000 0.000 -0.688) 0.688 1.883 ( 0.000 0.000 -1.018) 1.018 1.883 ( 0.000 0.000 -1.018) 1.018 2.006 ( 0.000 0.000 -5.992) 5.992 2.215 ( -0.000 -0.000 1.661) 1.661 4.026 ( -0.000 -0.000 0.789) 0.789 4.026 ( -0.000 -0.000 0.789) 0.789 4.089 ( 0.000 0.000 -1.976) 1.976 4.089 ( 0.000 0.000 -1.976) 1.976 4.909 ( -0.000 -0.000 2.200) 2.200 5.060 ( 0.000 0.000 -2.165) 2.165 7.889 ( -0.000 -0.000 5.006) 5.006 7.889 ( -0.000 -0.000 5.006) 5.006 8.427 ( 0.000 0.000 -11.041) 11.041 8.476 ( -0.000 -0.000 7.667) 7.667 9.822 ( 0.000 0.000 -10.697) 10.697 9.822 ( 0.000 0.000 -10.697) 10.697 13.715 ( -0.000 -0.000 30.409) 30.409 14.441 ( 0.000 0.000 -50.758) 50.758 15.823 ( -0.000 -0.000 4.055) 4.055 16.020 ( 0.000 0.000 -3.602) 3.602 16.020 ( 0.000 0.000 -3.602) 3.602 16.098 ( 0.000 0.000 -10.820) 10.820 16.748 ( -0.000 -0.000 0.164) 0.164 16.748 ( -0.000 -0.000 0.164) 0.164 17.242 ( -0.000 -0.000 1.643) 1.643 17.242 ( -0.000 -0.000 1.643) 1.643 17.461 ( -0.000 -0.000 12.873) 12.873 18.260 ( -0.000 -0.000 30.554) 30.554 18.777 ( 0.000 0.000 -11.244) 11.244 20.058 ( -0.000 -0.000 7.867) 7.867 20.346 ( 0.000 0.000 -10.089) 10.089 20.346 ( 0.000 0.000 -10.089) 10.089 35.709 ( -0.000 -0.000 0.804) 0.804 35.709 ( -0.000 -0.000 0.804) 0.804 36.144 ( 0.000 0.000 -1.991) 1.991 36.144 ( 0.000 0.000 -1.991) 1.991 36.239 ( -0.000 -0.000 2.715) 2.715 37.384 ( -0.000 -0.000 1.116) 1.116 38.859 ( 0.000 0.000 -2.817) 2.817 39.078 ( 0.000 0.000 -6.843) 6.843 ======================= Grid point 82 (34/42) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -0.000 10.314 -0.000) 10.314 0.878 ( -0.000 9.386 -0.000) 9.386 0.970 ( -0.000 2.939 -0.000) 2.939 1.025 ( -0.000 3.059 -0.000) 3.059 1.154 ( -0.000 3.416 -0.000) 3.416 1.222 ( -0.000 1.889 -0.000) 1.889 1.277 ( -0.000 0.945 -0.000) 0.945 1.284 ( 0.000 -1.778 0.000) 1.778 1.368 ( -0.000 4.527 -0.000) 4.527 1.394 ( 0.000 -3.400 0.000) 3.400 1.589 ( -0.000 12.222 -0.000) 12.222 1.603 ( 0.000 -2.623 0.000) 2.623 1.609 ( -0.000 2.884 -0.000) 2.884 1.717 ( 0.000 -3.176 0.000) 3.176 1.767 ( 0.000 -3.780 0.000) 3.780 1.799 ( -0.000 3.546 -0.000) 3.546 2.093 ( 0.000 -3.332 0.000) 3.332 2.114 ( -0.000 2.892 -0.000) 2.892 4.005 ( 0.000 -0.146 0.000) 0.146 4.047 ( 0.000 -0.128 0.000) 0.128 4.100 ( -0.000 1.218 -0.000) 1.218 4.399 ( 0.000 -6.886 0.000) 6.886 4.574 ( -0.000 5.965 -0.000) 5.965 4.848 ( -0.000 2.423 -0.000) 2.423 8.415 ( 0.000 -6.351 0.000) 6.351 8.690 ( -0.000 1.563 -0.000) 1.563 8.769 ( 0.000 -22.078 0.000) 22.078 8.862 ( 0.000 -17.791 0.000) 17.791 9.212 ( -0.000 26.672 -0.000) 26.672 9.260 ( -0.000 25.222 -0.000) 25.222 12.215 ( -0.000 17.627 -0.000) 17.627 14.754 ( -0.000 10.004 -0.000) 10.004 15.891 ( -0.000 7.037 -0.000) 7.037 15.903 ( 0.000 -1.497 0.000) 1.497 15.959 ( -0.000 6.830 -0.000) 6.830 16.351 ( -0.000 14.615 -0.000) 14.615 16.507 ( 0.000 -11.475 0.000) 11.475 16.749 ( 0.000 -10.062 0.000) 10.062 17.000 ( -0.000 10.793 -0.000) 10.793 17.016 ( 0.000 -4.702 0.000) 4.702 18.043 ( 0.000 -5.718 0.000) 5.718 19.010 ( 0.000 -32.065 0.000) 32.065 19.036 ( -0.000 12.158 -0.000) 12.158 19.633 ( -0.000 4.494 -0.000) 4.494 20.025 ( -0.000 8.589 -0.000) 8.589 21.062 ( 0.000 -10.833 0.000) 10.833 35.710 ( 0.000 -0.525 0.000) 0.525 35.755 ( 0.000 -0.079 0.000) 0.079 36.125 ( -0.000 1.406 -0.000) 1.406 36.146 ( -0.000 1.563 -0.000) 1.563 36.621 ( 0.000 -12.154 0.000) 12.154 36.703 ( -0.000 12.781 -0.000) 12.781 38.896 ( -0.000 0.391 -0.000) 0.391 39.043 ( -0.000 5.527 -0.000) 5.527 ======================= Grid point 83 (35/42) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -0.643 1.304 -0.000) 1.454 1.015 ( -0.830 4.585 -0.000) 4.660 1.039 ( 1.152 2.557 -0.000) 2.804 1.110 ( 1.359 4.704 -0.000) 4.897 1.189 ( -5.388 2.693 -0.000) 6.023 1.191 ( 2.374 -1.864 0.000) 3.018 1.263 ( 2.482 -2.101 0.000) 3.252 1.303 ( -1.865 0.912 -0.000) 2.076 1.312 ( 1.381 -5.348 0.000) 5.524 1.472 ( -0.914 5.929 -0.000) 5.999 1.550 ( 1.328 -2.762 0.000) 3.065 1.652 ( -0.301 -1.864 0.000) 1.889 1.671 ( 0.091 -3.888 0.000) 3.889 1.677 ( 2.892 -0.495 0.000) 2.934 1.811 ( -3.924 2.493 -0.000) 4.649 1.903 ( 2.628 10.692 -0.000) 11.010 2.055 ( 1.966 -2.221 0.000) 2.966 2.115 ( -3.837 0.040 -0.000) 3.838 4.014 ( 0.810 0.058 0.000) 0.812 4.035 ( -0.198 -0.783 0.000) 0.808 4.094 ( -1.984 1.095 -0.000) 2.267 4.303 ( 3.108 -5.399 0.000) 6.229 4.697 ( -0.177 4.893 -0.000) 4.896 4.912 ( -1.937 4.410 -0.000) 4.817 7.724 ( -21.044 -12.214 -0.000) 24.332 8.466 ( 8.311 -9.094 0.000) 12.320 8.699 ( 0.017 -0.340 0.000) 0.341 8.965 ( 28.625 -24.838 0.000) 37.898 9.267 ( -22.252 23.310 -0.000) 32.225 10.075 ( 15.510 9.220 0.000) 18.043 12.498 ( -6.184 14.110 -0.000) 15.406 15.021 ( 1.548 11.075 -0.000) 11.183 15.794 ( -2.681 -4.677 0.000) 5.391 16.048 ( -7.831 16.438 -0.000) 18.208 16.113 ( 3.229 3.082 0.000) 4.464 16.254 ( -8.117 -1.479 -0.000) 8.251 16.337 ( -12.016 -2.111 -0.000) 12.200 16.766 ( 6.658 11.661 -0.000) 13.428 16.959 ( 0.250 -1.645 0.000) 1.664 17.211 ( 3.374 1.786 0.000) 3.817 17.573 ( -25.159 -18.980 -0.000) 31.516 18.041 ( -20.144 5.428 -0.000) 20.862 19.622 ( 30.898 -13.232 0.000) 33.612 19.707 ( 5.525 -3.373 0.000) 6.473 20.223 ( -1.872 4.354 -0.000) 4.740 21.008 ( 10.111 -6.672 0.000) 12.114 35.686 ( -0.769 -0.241 -0.000) 0.805 35.768 ( 1.910 -1.268 0.000) 2.292 36.148 ( -0.309 0.979 -0.000) 1.027 36.193 ( 1.407 1.792 -0.000) 2.278 36.378 ( -1.064 -7.673 0.000) 7.746 36.916 ( -6.469 12.017 -0.000) 13.648 38.904 ( -0.315 0.634 -0.000) 0.708 39.144 ( -0.379 3.572 -0.000) 3.592 ======================= Grid point 88 (36/42) ======================= q-point: (-0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 0.000 0.000 -2.158) 2.158 1.021 ( -0.000 -0.000 2.158) 2.158 1.027 ( 0.000 0.000 -3.881) 3.881 1.027 ( -0.000 -0.000 3.881) 3.881 1.080 ( 0.000 0.000 -2.855) 2.855 1.080 ( 0.000 0.000 2.855) 2.855 1.432 ( 0.000 0.000 -5.759) 5.759 1.432 ( 0.000 0.000 5.759) 5.759 1.499 ( 0.000 0.000 -5.048) 5.048 1.499 ( -0.000 -0.000 5.048) 5.048 1.536 ( 0.000 0.000 -6.600) 6.600 1.536 ( 0.000 0.000 6.600) 6.600 1.586 ( 0.000 0.000 -1.433) 1.433 1.586 ( 0.000 0.000 1.433) 1.433 1.881 ( 0.000 0.000 -1.492) 1.492 1.881 ( -0.000 -0.000 1.492) 1.492 2.048 ( 0.000 0.000 -2.902) 2.902 2.048 ( 0.000 0.000 2.902) 2.902 4.019 ( 0.000 0.000 -1.068) 1.068 4.019 ( 0.000 0.000 1.068) 1.068 4.246 ( 0.000 0.000 -8.374) 8.374 4.246 ( 0.000 0.000 8.374) 8.374 4.753 ( 0.000 0.000 -3.912) 3.912 4.753 ( 0.000 0.000 3.912) 3.912 7.843 ( 0.000 0.000 -18.094) 18.094 7.843 ( 0.000 0.000 18.094) 18.094 8.796 ( 0.000 0.000 -2.869) 2.869 8.796 ( 0.000 0.000 2.869) 2.869 10.133 ( 0.000 0.000 -8.793) 8.793 10.133 ( 0.000 0.000 8.793) 8.793 13.892 ( 0.000 0.000 -59.206) 59.206 13.892 ( 0.000 0.000 59.206) 59.206 15.623 ( 0.000 0.000 -5.767) 5.767 15.623 ( 0.000 0.000 5.767) 5.767 16.045 ( 0.000 0.000 -10.312) 10.312 16.045 ( 0.000 0.000 10.312) 10.312 16.335 ( 0.000 0.000 -4.752) 4.752 16.335 ( -0.000 -0.000 4.752) 4.752 16.999 ( 0.000 0.000 -2.347) 2.347 16.999 ( 0.000 0.000 2.347) 2.347 17.189 ( 0.000 0.000 -6.796) 6.796 17.189 ( 0.000 0.000 6.796) 6.796 20.078 ( 0.000 0.000 -12.572) 12.572 20.078 ( 0.000 0.000 12.572) 12.572 20.969 ( 0.000 0.000 -11.662) 11.662 20.969 ( 0.000 0.000 11.662) 11.662 35.729 ( 0.000 0.000 -2.663) 2.663 35.729 ( 0.000 0.000 2.663) 2.663 36.308 ( 0.000 0.000 -7.067) 7.067 36.308 ( 0.000 0.000 7.067) 7.067 36.394 ( -0.000 -0.000 -10.082) 10.082 36.394 ( -0.000 -0.000 10.082) 10.082 38.991 ( 0.000 0.000 -4.064) 4.064 38.991 ( 0.000 0.000 4.064) 4.064 ======================= Grid point 96 (37/42) ======================= q-point: (-0.46 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 0.000 -0.041 -10.305) 10.305 0.934 ( 0.000 -2.681 -8.593) 9.002 1.081 ( 0.000 1.327 -1.513) 2.013 1.094 ( 0.000 0.896 -3.379) 3.496 1.222 ( -0.000 0.231 1.145) 1.168 1.230 ( -0.000 -1.070 2.149) 2.401 1.243 ( -0.000 2.760 0.901) 2.904 1.291 ( 0.000 1.022 -3.669) 3.809 1.345 ( -0.000 0.142 1.693) 1.699 1.424 ( 0.000 -5.887 -9.274) 10.985 1.435 ( 0.000 -4.574 -1.497) 4.813 1.575 ( -0.000 1.543 -0.400) 1.593 1.624 ( 0.000 -2.349 0.309) 2.370 1.710 ( -0.000 4.792 1.234) 4.948 1.892 ( -0.000 1.163 -0.706) 1.361 1.968 ( 0.000 -4.244 0.633) 4.291 2.057 ( -0.000 5.569 -2.473) 6.094 2.170 ( -0.000 0.897 0.518) 1.036 4.013 ( -0.000 -0.135 0.768) 0.779 4.034 ( -0.000 -1.892 1.708) 2.549 4.119 ( 0.000 0.299 -1.215) 1.251 4.150 ( 0.000 -2.719 -1.804) 3.263 4.822 ( -0.000 4.119 1.626) 4.428 5.029 ( -0.000 5.238 -1.618) 5.482 7.950 ( 0.000 -13.628 5.531) 14.708 7.955 ( 0.000 -14.266 3.325) 14.649 8.336 ( -0.000 -8.990 11.421) 14.535 8.640 ( 0.000 -1.724 -5.840) 6.089 9.913 ( -0.000 9.410 -7.341) 11.935 9.917 ( 0.000 8.955 -7.151) 11.460 13.088 ( -0.000 5.415 26.138) 26.693 15.077 ( 0.000 18.103 -30.892) 35.805 15.760 ( 0.000 -2.026 1.546) 2.548 16.069 ( 0.000 1.924 -3.845) 4.299 16.157 ( 0.000 -3.787 -7.429) 8.339 16.277 ( 0.000 3.052 -4.799) 5.687 16.787 ( 0.000 -1.535 0.988) 1.826 16.818 ( 0.000 2.212 -4.456) 4.975 16.855 ( -0.000 16.838 3.302) 17.158 17.194 ( -0.000 0.857 0.511) 0.998 17.434 ( 0.000 -23.231 15.695) 28.036 18.080 ( 0.000 -20.162 11.762) 23.342 18.987 ( 0.000 8.453 -19.789) 21.519 19.857 ( -0.000 -2.960 18.401) 18.638 20.480 ( 0.000 5.915 -7.029) 9.187 20.581 ( 0.000 -5.021 -8.031) 9.471 35.698 ( -0.000 -0.254 0.494) 0.556 35.711 ( 0.000 -1.309 0.260) 1.335 36.186 ( 0.000 -0.644 -0.212) 0.678 36.190 ( -0.000 0.110 1.808) 1.812 36.229 ( 0.000 -4.821 -1.201) 4.969 37.243 ( -0.000 11.037 -0.546) 11.050 38.909 ( 0.000 0.012 -1.321) 1.321 39.174 ( 0.000 2.227 -4.333) 4.872 ======================= Grid point 108 (38/42) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -0.000 1.403 -0.000) 1.403 1.024 ( -0.000 5.071 -0.000) 5.071 1.026 ( -0.000 2.496 -0.000) 2.496 1.091 ( -0.000 5.784 -0.000) 5.784 1.164 ( 0.000 -1.233 0.000) 1.233 1.235 ( 0.000 -2.774 0.000) 2.774 1.274 ( -0.000 2.863 -0.000) 2.863 1.297 ( 0.000 -5.038 0.000) 5.038 1.299 ( -0.000 1.350 -0.000) 1.350 1.473 ( -0.000 5.031 -0.000) 5.031 1.537 ( 0.000 -3.803 0.000) 3.803 1.640 ( -0.000 0.278 -0.000) 0.278 1.649 ( 0.000 -3.193 0.000) 3.193 1.686 ( 0.000 -3.470 0.000) 3.470 1.848 ( -0.000 6.362 -0.000) 6.362 1.883 ( -0.000 9.030 -0.000) 9.030 2.027 ( 0.000 -3.266 0.000) 3.266 2.155 ( -0.000 1.139 -0.000) 1.139 4.004 ( -0.000 0.001 -0.000) 0.001 4.037 ( 0.000 -0.818 0.000) 0.818 4.120 ( -0.000 0.762 -0.000) 0.762 4.266 ( 0.000 -5.886 0.000) 5.886 4.698 ( -0.000 5.951 -0.000) 5.951 4.934 ( -0.000 5.491 -0.000) 5.491 8.172 ( 0.000 -15.360 0.000) 15.360 8.308 ( 0.000 -21.989 0.000) 21.989 8.508 ( 0.000 -16.700 0.000) 16.700 8.701 ( 0.000 -0.106 0.000) 0.106 9.695 ( -0.000 19.580 -0.000) 19.580 9.712 ( -0.000 18.249 -0.000) 18.249 12.563 ( -0.000 15.387 -0.000) 15.387 15.006 ( -0.000 15.180 -0.000) 15.180 15.830 ( 0.000 -4.877 0.000) 4.877 16.067 ( -0.000 3.550 -0.000) 3.550 16.116 ( -0.000 13.182 -0.000) 13.182 16.354 ( 0.000 -4.624 0.000) 4.624 16.573 ( 0.000 -2.816 0.000) 2.816 16.645 ( -0.000 12.120 -0.000) 12.120 16.954 ( 0.000 -1.301 0.000) 1.301 17.169 ( -0.000 4.183 -0.000) 4.183 17.797 ( 0.000 -22.035 0.000) 22.035 18.406 ( 0.000 -24.097 0.000) 24.097 19.149 ( -0.000 4.744 -0.000) 4.744 19.641 ( 0.000 -3.504 0.000) 3.504 20.319 ( -0.000 15.830 -0.000) 15.830 20.836 ( 0.000 -10.430 0.000) 10.430 35.700 ( 0.000 -0.443 0.000) 0.443 35.741 ( 0.000 -1.284 0.000) 1.284 36.151 ( -0.000 1.109 -0.000) 1.109 36.173 ( -0.000 1.018 -0.000) 1.018 36.396 ( 0.000 -9.486 0.000) 9.486 36.988 ( -0.000 14.343 -0.000) 14.343 38.908 ( -0.000 0.742 -0.000) 0.742 39.147 ( -0.000 4.444 -0.000) 4.444 ======================= Grid point 111 (39/42) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -0.416 0.416 -0.000) 0.589 1.045 ( 0.696 -0.696 0.000) 0.984 1.077 ( -1.785 1.785 -0.000) 2.525 1.149 ( 1.825 -1.825 0.000) 2.581 1.198 ( -2.966 2.966 -0.000) 4.194 1.215 ( 2.624 -2.624 0.000) 3.711 1.228 ( 2.303 -2.303 0.000) 3.256 1.260 ( -3.758 3.758 -0.000) 5.314 1.327 ( -1.238 1.238 -0.000) 1.751 1.488 ( 3.009 -3.009 0.000) 4.255 1.539 ( 1.207 -1.207 0.000) 1.707 1.620 ( 0.811 -0.811 0.000) 1.146 1.634 ( -1.890 1.890 -0.000) 2.673 1.651 ( 1.608 -1.608 0.000) 2.274 1.861 ( -2.494 2.494 -0.000) 3.527 1.998 ( 2.475 -2.475 0.000) 3.501 2.067 ( -3.001 3.001 -0.000) 4.244 2.125 ( -2.286 2.286 -0.000) 3.233 4.013 ( 0.420 -0.420 0.000) 0.593 4.018 ( 0.443 -0.443 0.000) 0.626 4.115 ( -0.979 0.979 -0.000) 1.385 4.211 ( 3.493 -3.493 0.000) 4.940 4.777 ( -2.719 2.719 -0.000) 3.845 5.002 ( -3.755 3.755 -0.000) 5.311 7.638 ( -4.444 4.444 -0.000) 6.284 8.276 ( 8.474 -8.474 0.000) 11.984 8.419 ( 26.832 -26.832 0.000) 37.946 8.697 ( -0.201 0.201 -0.000) 0.284 9.693 ( -17.882 17.882 -0.000) 25.290 10.137 ( 2.686 -2.686 0.000) 3.798 12.730 ( -8.029 8.029 -0.000) 11.354 15.255 ( -10.452 10.452 -0.000) 14.781 15.732 ( 0.678 -0.678 0.000) 0.958 16.137 ( 1.060 -1.060 0.000) 1.499 16.244 ( -0.216 0.216 -0.000) 0.306 16.282 ( -3.212 3.212 -0.000) 4.542 16.489 ( -18.956 18.956 -0.000) 26.808 16.865 ( 3.078 -3.078 0.000) 4.354 16.949 ( -0.133 0.133 -0.000) 0.189 17.194 ( 1.950 -1.950 0.000) 2.758 17.331 ( 5.750 -5.750 0.000) 8.131 18.046 ( 5.158 -5.158 0.000) 7.295 19.407 ( 6.204 -6.204 0.000) 8.774 19.596 ( 6.068 -6.068 0.000) 8.582 20.337 ( -8.866 8.866 -0.000) 12.538 20.869 ( 8.704 -8.704 0.000) 12.310 35.685 ( -0.212 0.212 -0.000) 0.300 35.734 ( 1.794 -1.794 0.000) 2.537 36.164 ( -0.520 0.520 -0.000) 0.736 36.212 ( 0.655 -0.655 0.000) 0.927 36.257 ( 2.993 -2.993 0.000) 4.233 37.148 ( -9.201 9.201 -0.000) 13.012 38.917 ( -0.513 0.513 -0.000) 0.725 39.200 ( -1.861 1.861 -0.000) 2.631 ======================= Grid point 124 (40/42) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 0.000 0.000 -10.042) 10.042 0.903 ( 0.000 0.000 -10.042) 10.042 1.094 ( 0.000 0.000 -1.911) 1.911 1.094 ( 0.000 0.000 -1.911) 1.911 1.218 ( -0.000 -0.000 2.739) 2.739 1.218 ( -0.000 -0.000 2.739) 2.739 1.318 ( 0.000 0.000 -2.654) 2.654 1.318 ( 0.000 0.000 -2.654) 2.654 1.343 ( 0.000 0.000 -13.773) 13.773 1.349 ( -0.000 -0.000 0.686) 0.686 1.350 ( -0.000 -0.000 0.339) 0.339 1.587 ( 0.000 0.000 -0.061) 0.061 1.601 ( -0.000 -0.000 0.320) 0.320 1.783 ( -0.000 -0.000 2.923) 2.923 1.903 ( 0.000 0.000 -0.931) 0.931 1.903 ( 0.000 0.000 -0.931) 0.931 2.107 ( 0.000 0.000 -3.797) 3.797 2.187 ( -0.000 -0.000 1.046) 1.046 4.011 ( -0.000 -0.000 0.650) 0.650 4.011 ( -0.000 -0.000 0.650) 0.650 4.122 ( 0.000 0.000 -1.201) 1.201 4.122 ( 0.000 0.000 -1.201) 1.201 4.868 ( -0.000 -0.000 1.648) 1.648 5.088 ( 0.000 0.000 -0.722) 0.722 7.801 ( -0.000 -0.000 3.445) 3.445 7.801 ( -0.000 -0.000 3.445) 3.445 8.237 ( -0.000 -0.000 14.279) 14.279 8.624 ( 0.000 0.000 -7.832) 7.832 10.008 ( 0.000 0.000 -7.157) 7.157 10.008 ( 0.000 0.000 -7.157) 7.157 13.144 ( -0.000 -0.000 23.163) 23.163 15.311 ( 0.000 0.000 -32.781) 32.781 15.748 ( -0.000 -0.000 2.996) 2.996 16.088 ( 0.000 0.000 -2.822) 2.822 16.088 ( 0.000 0.000 -2.822) 2.822 16.349 ( 0.000 0.000 -13.802) 13.802 16.744 ( -0.000 -0.000 0.206) 0.206 16.744 ( -0.000 -0.000 0.206) 0.206 17.172 ( -0.000 -0.000 15.273) 15.273 17.211 ( -0.000 -0.000 1.237) 1.237 17.211 ( -0.000 -0.000 1.237) 1.237 17.764 ( -0.000 -0.000 17.637) 17.637 19.074 ( 0.000 0.000 -18.470) 18.470 19.835 ( -0.000 -0.000 14.743) 14.743 20.529 ( 0.000 0.000 -7.352) 7.352 20.529 ( 0.000 0.000 -7.352) 7.352 35.695 ( -0.000 -0.000 0.505) 0.505 35.695 ( -0.000 -0.000 0.505) 0.505 36.178 ( 0.000 0.000 -1.280) 1.280 36.178 ( 0.000 0.000 -1.280) 1.280 36.193 ( -0.000 -0.000 1.737) 1.737 37.364 ( -0.000 -0.000 0.766) 0.766 38.909 ( 0.000 0.000 -1.934) 1.934 39.198 ( 0.000 0.000 -4.618) 4.618 ======================= Grid point 137 (41/42) ======================= q-point: ( 0.42 0.58 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -0.000 0.086 -0.000) 0.086 1.033 ( 0.000 -0.358 0.000) 0.358 1.094 ( -0.000 1.882 -0.000) 1.882 1.129 ( 0.000 -1.726 0.000) 1.726 1.184 ( 0.000 -1.809 0.000) 1.809 1.206 ( 0.000 -3.484 0.000) 3.484 1.225 ( -0.000 6.260 -0.000) 6.260 1.324 ( -0.000 1.776 -0.000) 1.776 1.330 ( -0.000 1.412 -0.000) 1.412 1.449 ( 0.000 -4.773 0.000) 4.773 1.511 ( 0.000 -1.624 0.000) 1.624 1.611 ( 0.000 -1.075 0.000) 1.075 1.631 ( 0.000 -0.867 0.000) 0.867 1.670 ( -0.000 2.817 -0.000) 2.817 1.900 ( -0.000 1.382 -0.000) 1.382 1.958 ( 0.000 -3.346 0.000) 3.346 2.079 ( -0.000 6.985 -0.000) 6.985 2.167 ( -0.000 0.332 -0.000) 0.332 4.004 ( 0.000 -0.019 0.000) 0.019 4.016 ( 0.000 -1.044 0.000) 1.044 4.131 ( -0.000 0.305 -0.000) 0.305 4.169 ( 0.000 -3.364 0.000) 3.364 4.805 ( -0.000 4.171 -0.000) 4.171 5.044 ( -0.000 4.518 -0.000) 4.518 7.883 ( 0.000 -11.080 0.000) 11.080 7.921 ( 0.000 -14.477 0.000) 14.477 8.198 ( 0.000 -12.375 0.000) 12.375 8.701 ( -0.000 0.281 -0.000) 0.281 9.990 ( -0.000 9.232 -0.000) 9.232 9.991 ( -0.000 8.977 -0.000) 8.977 12.814 ( -0.000 8.586 -0.000) 8.586 15.373 ( -0.000 19.487 -0.000) 19.487 15.744 ( 0.000 -2.943 0.000) 2.943 16.110 ( -0.000 0.969 -0.000) 0.969 16.247 ( 0.000 -7.026 0.000) 7.026 16.323 ( -0.000 8.961 -0.000) 8.961 16.773 ( 0.000 -0.057 0.000) 0.057 16.795 ( -0.000 22.322 -0.000) 22.322 16.951 ( -0.000 0.587 -0.000) 0.587 17.189 ( -0.000 0.089 -0.000) 0.089 17.211 ( 0.000 -30.398 0.000) 30.398 17.967 ( 0.000 -21.958 0.000) 21.958 19.346 ( -0.000 12.803 -0.000) 12.803 19.522 ( 0.000 -6.634 0.000) 6.634 20.555 ( -0.000 6.374 -0.000) 6.374 20.666 ( 0.000 -5.751 0.000) 5.751 35.693 ( 0.000 -0.251 0.000) 0.251 35.709 ( 0.000 -1.588 0.000) 1.588 36.169 ( -0.000 0.603 -0.000) 0.603 36.187 ( -0.000 0.374 -0.000) 0.374 36.244 ( 0.000 -5.134 0.000) 5.134 37.248 ( -0.000 9.966 -0.000) 9.966 38.922 ( -0.000 0.602 -0.000) 0.602 39.219 ( -0.000 2.510 -0.000) 2.510 ======================= Grid point 164 (42/42) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 7.40e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 0.000 0.000 -0.000) 0.000 1.028 ( 0.000 0.000 -0.000) 0.000 1.109 ( -0.000 -0.000 0.000) 0.000 1.109 ( -0.000 -0.000 0.000) 0.000 1.168 ( 0.000 0.000 -0.000) 0.000 1.168 ( 0.000 0.000 -0.000) 0.000 1.342 ( 0.000 0.000 -0.000) 0.000 1.342 ( 0.000 0.000 -0.000) 0.000 1.346 ( 0.000 0.000 -0.000) 0.000 1.346 ( 0.000 0.000 -0.000) 0.000 1.484 ( 0.000 0.000 -0.000) 0.000 1.598 ( 0.000 0.000 -0.000) 0.000 1.619 ( 0.000 0.000 -0.000) 0.000 1.719 ( 0.000 0.000 -0.000) 0.000 1.914 ( 0.000 0.000 -0.000) 0.000 1.914 ( 0.000 0.000 -0.000) 0.000 2.146 ( -0.000 -0.000 0.000) 0.000 2.177 ( 0.000 0.000 -0.000) 0.000 4.004 ( 0.000 0.000 -0.000) 0.000 4.004 ( 0.000 0.000 -0.000) 0.000 4.134 ( 0.000 0.000 -0.000) 0.000 4.134 ( 0.000 0.000 -0.000) 0.000 4.851 ( 0.000 0.000 -0.000) 0.000 5.094 ( 0.000 0.000 -0.000) 0.000 7.765 ( 0.000 0.000 -0.000) 0.000 7.765 ( 0.000 0.000 -0.000) 0.000 8.061 ( 0.000 0.000 -0.000) 0.000 8.706 ( 0.000 0.000 -0.000) 0.000 10.082 ( 0.000 0.000 -0.000) 0.000 10.082 ( 0.000 0.000 -0.000) 0.000 12.903 ( 0.000 0.000 -0.000) 0.000 15.646 ( 0.000 0.000 -0.000) 0.000 15.717 ( 0.000 0.000 -0.000) 0.000 16.118 ( 0.000 0.000 -0.000) 0.000 16.118 ( 0.000 0.000 -0.000) 0.000 16.546 ( -0.000 -0.000 0.000) 0.000 16.742 ( 0.000 0.000 -0.000) 0.000 16.742 ( 0.000 0.000 -0.000) 0.000 16.960 ( 0.000 0.000 -0.000) 0.000 17.198 ( 0.000 0.000 -0.000) 0.000 17.198 ( 0.000 0.000 -0.000) 0.000 17.588 ( -0.000 -0.000 0.000) 0.000 19.441 ( -0.000 -0.000 0.000) 0.000 19.513 ( 0.000 0.000 -0.000) 0.000 20.607 ( 0.000 0.000 -0.000) 0.000 20.607 ( 0.000 0.000 -0.000) 0.000 35.690 ( 0.000 0.000 -0.000) 0.000 35.690 ( 0.000 0.000 -0.000) 0.000 36.175 ( 0.000 0.000 -0.000) 0.000 36.191 ( 0.000 0.000 -0.000) 0.000 36.191 ( 0.000 0.000 -0.000) 0.000 37.356 ( 0.000 0.000 -0.000) 0.000 38.929 ( 0.000 0.000 -0.000) 0.000 39.245 ( 0.000 0.000 -0.000) 0.000 =================== 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 3/15552 10.0 9.785 9.785 15.412 -0.000 -0.000 -0.000 3/15552 20.0 3.331 3.331 4.726 -0.000 -0.000 -0.000 3/15552 30.0 2.338 2.338 3.052 -0.000 -0.000 -0.000 3/15552 40.0 1.836 1.836 2.299 -0.000 -0.000 -0.000 3/15552 50.0 1.506 1.506 1.849 -0.000 -0.000 -0.000 3/15552 60.0 1.267 1.267 1.540 -0.000 -0.000 -0.000 3/15552 70.0 1.084 1.084 1.308 -0.000 -0.000 -0.000 3/15552 80.0 0.941 0.941 1.127 -0.000 -0.000 -0.000 3/15552 90.0 0.826 0.826 0.983 -0.000 -0.000 -0.000 3/15552 100.0 0.733 0.733 0.866 -0.000 -0.000 -0.000 3/15552 110.0 0.658 0.658 0.771 -0.000 -0.000 -0.000 3/15552 120.0 0.595 0.595 0.693 -0.000 -0.000 -0.000 3/15552 130.0 0.544 0.544 0.628 -0.000 -0.000 -0.000 3/15552 140.0 0.500 0.500 0.575 -0.000 -0.000 -0.000 3/15552 150.0 0.463 0.463 0.530 -0.000 -0.000 -0.000 3/15552 160.0 0.431 0.431 0.491 -0.000 -0.000 -0.000 3/15552 170.0 0.404 0.404 0.459 -0.000 -0.000 -0.000 3/15552 180.0 0.380 0.380 0.430 -0.000 -0.000 -0.000 3/15552 190.0 0.359 0.359 0.405 -0.000 -0.000 -0.000 3/15552 200.0 0.340 0.340 0.384 -0.000 -0.000 -0.000 3/15552 210.0 0.323 0.323 0.364 -0.000 -0.000 -0.000 3/15552 220.0 0.308 0.308 0.347 -0.000 -0.000 -0.000 3/15552 230.0 0.294 0.294 0.331 -0.000 -0.000 -0.000 3/15552 240.0 0.282 0.282 0.317 -0.000 -0.000 -0.000 3/15552 250.0 0.271 0.271 0.304 -0.000 -0.000 -0.000 3/15552 260.0 0.260 0.260 0.293 -0.000 -0.000 -0.000 3/15552 270.0 0.251 0.251 0.282 -0.000 -0.000 -0.000 3/15552 280.0 0.242 0.242 0.272 -0.000 -0.000 -0.000 3/15552 290.0 0.233 0.233 0.263 -0.000 -0.000 -0.000 3/15552 300.0 0.226 0.226 0.254 -0.000 -0.000 -0.000 3/15552 310.0 0.219 0.219 0.246 -0.000 -0.000 -0.000 3/15552 320.0 0.212 0.212 0.239 -0.000 -0.000 -0.000 3/15552 330.0 0.206 0.206 0.232 -0.000 -0.000 -0.000 3/15552 340.0 0.200 0.200 0.225 -0.000 -0.000 -0.000 3/15552 350.0 0.194 0.194 0.219 -0.000 -0.000 -0.000 3/15552 360.0 0.189 0.189 0.213 -0.000 -0.000 -0.000 3/15552 370.0 0.184 0.184 0.207 -0.000 -0.000 -0.000 3/15552 380.0 0.179 0.179 0.202 -0.000 -0.000 -0.000 3/15552 390.0 0.175 0.175 0.197 -0.000 -0.000 -0.000 3/15552 400.0 0.170 0.170 0.192 -0.000 -0.000 -0.000 3/15552 410.0 0.166 0.166 0.188 -0.000 -0.000 -0.000 3/15552 420.0 0.163 0.163 0.184 -0.000 -0.000 -0.000 3/15552 430.0 0.159 0.159 0.180 -0.000 -0.000 -0.000 3/15552 440.0 0.155 0.155 0.176 -0.000 -0.000 -0.000 3/15552 450.0 0.152 0.152 0.172 -0.000 -0.000 -0.000 3/15552 460.0 0.149 0.149 0.168 -0.000 -0.000 -0.000 3/15552 470.0 0.146 0.146 0.165 -0.000 -0.000 -0.000 3/15552 480.0 0.143 0.143 0.162 -0.000 -0.000 -0.000 3/15552 490.0 0.140 0.140 0.159 -0.000 -0.000 -0.000 3/15552 500.0 0.137 0.137 0.155 -0.000 -0.000 -0.000 3/15552 510.0 0.135 0.135 0.153 -0.000 -0.000 -0.000 3/15552 520.0 0.132 0.132 0.150 -0.000 -0.000 -0.000 3/15552 530.0 0.130 0.130 0.147 -0.000 -0.000 -0.000 3/15552 540.0 0.127 0.127 0.144 -0.000 -0.000 -0.000 3/15552 550.0 0.125 0.125 0.142 -0.000 -0.000 -0.000 3/15552 560.0 0.123 0.123 0.140 -0.000 -0.000 -0.000 3/15552 570.0 0.121 0.121 0.137 -0.000 -0.000 -0.000 3/15552 580.0 0.119 0.119 0.135 -0.000 -0.000 -0.000 3/15552 590.0 0.117 0.117 0.133 -0.000 -0.000 -0.000 3/15552 600.0 0.115 0.115 0.131 -0.000 -0.000 -0.000 3/15552 610.0 0.113 0.113 0.129 -0.000 -0.000 -0.000 3/15552 620.0 0.111 0.111 0.127 -0.000 -0.000 -0.000 3/15552 630.0 0.110 0.110 0.125 -0.000 -0.000 -0.000 3/15552 640.0 0.108 0.108 0.123 -0.000 -0.000 -0.000 3/15552 650.0 0.106 0.106 0.121 -0.000 -0.000 -0.000 3/15552 660.0 0.105 0.105 0.119 -0.000 -0.000 -0.000 3/15552 670.0 0.103 0.103 0.118 -0.000 -0.000 -0.000 3/15552 680.0 0.102 0.102 0.116 -0.000 -0.000 -0.000 3/15552 690.0 0.100 0.100 0.114 -0.000 -0.000 -0.000 3/15552 700.0 0.099 0.099 0.113 -0.000 -0.000 -0.000 3/15552 710.0 0.098 0.098 0.111 -0.000 -0.000 -0.000 3/15552 720.0 0.096 0.096 0.110 -0.000 -0.000 -0.000 3/15552 730.0 0.095 0.095 0.108 -0.000 -0.000 -0.000 3/15552 740.0 0.094 0.094 0.107 -0.000 -0.000 -0.000 3/15552 750.0 0.092 0.092 0.105 -0.000 -0.000 -0.000 3/15552 760.0 0.091 0.091 0.104 -0.000 -0.000 -0.000 3/15552 770.0 0.090 0.090 0.103 -0.000 -0.000 -0.000 3/15552 780.0 0.089 0.089 0.102 -0.000 -0.000 -0.000 3/15552 790.0 0.088 0.088 0.100 -0.000 -0.000 -0.000 3/15552 800.0 0.087 0.087 0.099 -0.000 -0.000 -0.000 3/15552 810.0 0.086 0.086 0.098 -0.000 -0.000 -0.000 3/15552 820.0 0.085 0.085 0.097 -0.000 -0.000 -0.000 3/15552 830.0 0.084 0.084 0.096 -0.000 -0.000 -0.000 3/15552 840.0 0.083 0.083 0.095 -0.000 -0.000 -0.000 3/15552 850.0 0.082 0.082 0.093 -0.000 -0.000 -0.000 3/15552 860.0 0.081 0.081 0.092 -0.000 -0.000 -0.000 3/15552 870.0 0.080 0.080 0.091 -0.000 -0.000 -0.000 3/15552 880.0 0.079 0.079 0.090 -0.000 -0.000 -0.000 3/15552 890.0 0.078 0.078 0.089 -0.000 -0.000 -0.000 3/15552 900.0 0.077 0.077 0.088 -0.000 -0.000 -0.000 3/15552 910.0 0.076 0.076 0.088 -0.000 -0.000 -0.000 3/15552 920.0 0.076 0.076 0.087 -0.000 -0.000 -0.000 3/15552 930.0 0.075 0.075 0.086 -0.000 -0.000 -0.000 3/15552 940.0 0.074 0.074 0.085 -0.000 -0.000 -0.000 3/15552 950.0 0.073 0.073 0.084 -0.000 -0.000 -0.000 3/15552 960.0 0.073 0.073 0.083 -0.000 -0.000 -0.000 3/15552 970.0 0.072 0.072 0.082 -0.000 -0.000 -0.000 3/15552 980.0 0.071 0.071 0.081 -0.000 -0.000 -0.000 3/15552 990.0 0.070 0.070 0.081 -0.000 -0.000 -0.000 3/15552 1000.0 0.070 0.070 0.080 -0.000 -0.000 -0.000 3/15552 Thermal conductivity related properties were written into "kappa-m2624.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:16:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|