----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:41:19]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.361455780000000 6.593330184999999 2.999787305000000 b 3.361455780000000 -6.593330184999999 2.999787305000000 c 3.361455780000000 6.593330184999999 -2.999787305000000 Atomic positions (fractional): *1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 *3 Na 0.80925821500270 0.19003049222758 0.99928870723029 22.990 4 Na 0.30925821500270 0.30996950777242 0.61922772277512 22.990 5 Na 0.69074178499730 0.69003049222758 0.38077227722488 22.990 6 Na 0.19074178499730 0.80996950777242 0.00071129276971 22.990 *7 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 8 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 *9 P 0.39812775341819 0.69799509034168 0.09612284375987 30.974 10 P 0.60187224658181 0.30200490965832 0.90387715624013 30.974 11 P 0.89812775341819 0.80200490965832 0.70013266307650 30.974 12 P 0.10187224658181 0.19799509034168 0.29986733692350 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.722911560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.186660369999998 0.000000000000000 c 0.000000000000000 0.000000000000000 5.999574610000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 2 *3 Na 0.69003049222758 0.30925821500270 0.50000000000000 22.990 > 3 4 Na 0.30996950777242 0.30925821500270 0.00000000000000 22.990 > 4 5 Na 0.19003049222758 0.19074178499730 0.50000000000000 22.990 > 5 6 Na 0.80996950777242 0.19074178499730 0.00000000000000 22.990 > 6 7 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 8 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 2 9 Na 0.19003049222758 0.80925821500270 0.00000000000000 22.990 > 3 10 Na 0.80996950777242 0.80925821500270 0.50000000000000 22.990 > 4 11 Na 0.69003049222758 0.69074178499730 0.00000000000000 22.990 > 5 12 Na 0.30996950777242 0.69074178499730 0.50000000000000 22.990 > 6 *13 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 7 14 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 8 15 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 7 16 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 8 *17 P 0.69799509034168 0.39812775341819 0.00000000000000 30.974 > 9 18 P 0.80200490965832 0.10187224658181 0.50000000000000 30.974 > 10 19 P 0.30200490965832 0.39812775341819 0.50000000000000 30.974 > 11 20 P 0.19799509034168 0.10187224658181 0.00000000000000 30.974 > 12 21 P 0.19799509034168 0.89812775341819 0.50000000000000 30.974 > 9 22 P 0.30200490965832 0.60187224658181 0.00000000000000 30.974 > 10 23 P 0.80200490965832 0.89812775341819 0.00000000000000 30.974 > 11 24 P 0.69799509034168 0.60187224658181 0.50000000000000 30.974 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.445823120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.186660369999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.998723829999999 Atomic positions (fractional): *1 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.25000000000000 0.00000000000000 0.58333333333333 22.990 > 1 4 Na 0.75000000000000 0.00000000000000 0.58333333333333 22.990 > 1 5 Na 0.25000000000000 0.00000000000000 0.91666666666667 22.990 > 1 6 Na 0.75000000000000 0.00000000000000 0.91666666666667 22.990 > 1 7 Na 0.25000000000000 0.00000000000000 0.08333333333333 22.990 > 2 8 Na 0.75000000000000 0.00000000000000 0.08333333333333 22.990 > 2 9 Na 0.25000000000000 0.00000000000000 0.41666666666667 22.990 > 2 10 Na 0.75000000000000 0.00000000000000 0.41666666666667 22.990 > 2 11 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 2 12 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 2 *13 Na 0.34501524611379 0.30925821500270 0.16666666666667 22.990 > 3 14 Na 0.84501524611379 0.30925821500270 0.16666666666667 22.990 > 3 15 Na 0.34501524611379 0.30925821500270 0.50000000000000 22.990 > 3 16 Na 0.84501524611379 0.30925821500270 0.50000000000000 22.990 > 3 17 Na 0.34501524611379 0.30925821500270 0.83333333333333 22.990 > 3 18 Na 0.84501524611379 0.30925821500270 0.83333333333333 22.990 > 3 19 Na 0.15498475388621 0.30925821500270 0.00000000000000 22.990 > 4 20 Na 0.65498475388621 0.30925821500270 0.00000000000000 22.990 > 4 21 Na 0.15498475388621 0.30925821500270 0.33333333333333 22.990 > 4 22 Na 0.65498475388621 0.30925821500270 0.33333333333333 22.990 > 4 23 Na 0.15498475388621 0.30925821500270 0.66666666666667 22.990 > 4 24 Na 0.65498475388621 0.30925821500270 0.66666666666667 22.990 > 4 25 Na 0.09501524611379 0.19074178499730 0.16666666666667 22.990 > 5 26 Na 0.59501524611379 0.19074178499730 0.16666666666667 22.990 > 5 27 Na 0.09501524611379 0.19074178499730 0.50000000000000 22.990 > 5 28 Na 0.59501524611379 0.19074178499730 0.50000000000000 22.990 > 5 29 Na 0.09501524611379 0.19074178499730 0.83333333333333 22.990 > 5 30 Na 0.59501524611379 0.19074178499730 0.83333333333333 22.990 > 5 31 Na 0.40498475388621 0.19074178499730 0.00000000000000 22.990 > 6 32 Na 0.90498475388621 0.19074178499730 0.00000000000000 22.990 > 6 33 Na 0.40498475388621 0.19074178499730 0.33333333333333 22.990 > 6 34 Na 0.90498475388621 0.19074178499730 0.33333333333333 22.990 > 6 35 Na 0.40498475388621 0.19074178499730 0.66666666666667 22.990 > 6 36 Na 0.90498475388621 0.19074178499730 0.66666666666667 22.990 > 6 37 Na 0.00000000000000 0.50000000000000 0.08333333333333 22.990 > 1 38 Na 0.50000000000000 0.50000000000000 0.08333333333333 22.990 > 1 39 Na 0.00000000000000 0.50000000000000 0.41666666666667 22.990 > 1 40 Na 0.50000000000000 0.50000000000000 0.41666666666667 22.990 > 1 41 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 42 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 43 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 2 44 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 2 45 Na 0.00000000000000 0.50000000000000 0.58333333333333 22.990 > 2 46 Na 0.50000000000000 0.50000000000000 0.58333333333333 22.990 > 2 47 Na 0.00000000000000 0.50000000000000 0.91666666666667 22.990 > 2 48 Na 0.50000000000000 0.50000000000000 0.91666666666667 22.990 > 2 49 Na 0.09501524611379 0.80925821500270 0.00000000000000 22.990 > 3 50 Na 0.59501524611379 0.80925821500270 0.00000000000000 22.990 > 3 51 Na 0.09501524611379 0.80925821500270 0.33333333333333 22.990 > 3 52 Na 0.59501524611379 0.80925821500270 0.33333333333333 22.990 > 3 53 Na 0.09501524611379 0.80925821500270 0.66666666666667 22.990 > 3 54 Na 0.59501524611379 0.80925821500270 0.66666666666667 22.990 > 3 55 Na 0.40498475388621 0.80925821500270 0.16666666666667 22.990 > 4 56 Na 0.90498475388621 0.80925821500270 0.16666666666667 22.990 > 4 57 Na 0.40498475388621 0.80925821500270 0.50000000000000 22.990 > 4 58 Na 0.90498475388621 0.80925821500270 0.50000000000000 22.990 > 4 59 Na 0.40498475388621 0.80925821500270 0.83333333333333 22.990 > 4 60 Na 0.90498475388621 0.80925821500270 0.83333333333333 22.990 > 4 61 Na 0.34501524611379 0.69074178499730 0.00000000000000 22.990 > 5 62 Na 0.84501524611379 0.69074178499730 0.00000000000000 22.990 > 5 63 Na 0.34501524611379 0.69074178499730 0.33333333333333 22.990 > 5 64 Na 0.84501524611379 0.69074178499730 0.33333333333333 22.990 > 5 65 Na 0.34501524611379 0.69074178499730 0.66666666666667 22.990 > 5 66 Na 0.84501524611379 0.69074178499730 0.66666666666667 22.990 > 5 67 Na 0.15498475388621 0.69074178499730 0.16666666666667 22.990 > 6 68 Na 0.65498475388621 0.69074178499730 0.16666666666667 22.990 > 6 69 Na 0.15498475388621 0.69074178499730 0.50000000000000 22.990 > 6 70 Na 0.65498475388621 0.69074178499730 0.50000000000000 22.990 > 6 71 Na 0.15498475388621 0.69074178499730 0.83333333333333 22.990 > 6 72 Na 0.65498475388621 0.69074178499730 0.83333333333333 22.990 > 6 *73 Al 0.00000000000000 0.00000000000000 0.08333333333333 26.982 > 7 74 Al 0.50000000000000 0.00000000000000 0.08333333333333 26.982 > 7 75 Al 0.00000000000000 0.00000000000000 0.41666666666667 26.982 > 7 76 Al 0.50000000000000 0.00000000000000 0.41666666666667 26.982 > 7 77 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 7 78 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 7 79 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 8 80 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 8 81 Al 0.00000000000000 0.00000000000000 0.58333333333333 26.982 > 8 82 Al 0.50000000000000 0.00000000000000 0.58333333333333 26.982 > 8 83 Al 0.00000000000000 0.00000000000000 0.91666666666667 26.982 > 8 84 Al 0.50000000000000 0.00000000000000 0.91666666666667 26.982 > 8 85 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 7 86 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 7 87 Al 0.25000000000000 0.50000000000000 0.58333333333333 26.982 > 7 88 Al 0.75000000000000 0.50000000000000 0.58333333333333 26.982 > 7 89 Al 0.25000000000000 0.50000000000000 0.91666666666667 26.982 > 7 90 Al 0.75000000000000 0.50000000000000 0.91666666666667 26.982 > 7 91 Al 0.25000000000000 0.50000000000000 0.08333333333333 26.982 > 8 92 Al 0.75000000000000 0.50000000000000 0.08333333333333 26.982 > 8 93 Al 0.25000000000000 0.50000000000000 0.41666666666667 26.982 > 8 94 Al 0.75000000000000 0.50000000000000 0.41666666666667 26.982 > 8 95 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 8 96 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 8 *97 P 0.34899754517084 0.39812775341819 0.00000000000000 30.974 > 9 98 P 0.84899754517084 0.39812775341819 0.00000000000000 30.974 > 9 99 P 0.34899754517084 0.39812775341819 0.33333333333333 30.974 > 9 100 P 0.84899754517084 0.39812775341819 0.33333333333333 30.974 > 9 101 P 0.34899754517084 0.39812775341819 0.66666666666667 30.974 > 9 102 P 0.84899754517084 0.39812775341819 0.66666666666667 30.974 > 9 103 P 0.40100245482916 0.10187224658181 0.16666666666667 30.974 > 10 104 P 0.90100245482916 0.10187224658181 0.16666666666667 30.974 > 10 105 P 0.40100245482916 0.10187224658181 0.50000000000000 30.974 > 10 106 P 0.90100245482916 0.10187224658181 0.50000000000000 30.974 > 10 107 P 0.40100245482916 0.10187224658181 0.83333333333333 30.974 > 10 108 P 0.90100245482916 0.10187224658181 0.83333333333333 30.974 > 10 109 P 0.15100245482916 0.39812775341819 0.16666666666667 30.974 > 11 110 P 0.65100245482916 0.39812775341819 0.16666666666667 30.974 > 11 111 P 0.15100245482916 0.39812775341819 0.50000000000000 30.974 > 11 112 P 0.65100245482916 0.39812775341819 0.50000000000000 30.974 > 11 113 P 0.15100245482916 0.39812775341819 0.83333333333333 30.974 > 11 114 P 0.65100245482916 0.39812775341819 0.83333333333333 30.974 > 11 115 P 0.09899754517084 0.10187224658181 0.00000000000000 30.974 > 12 116 P 0.59899754517084 0.10187224658181 0.00000000000000 30.974 > 12 117 P 0.09899754517084 0.10187224658181 0.33333333333333 30.974 > 12 118 P 0.59899754517084 0.10187224658181 0.33333333333333 30.974 > 12 119 P 0.09899754517084 0.10187224658181 0.66666666666667 30.974 > 12 120 P 0.59899754517084 0.10187224658181 0.66666666666667 30.974 > 12 121 P 0.09899754517084 0.89812775341819 0.16666666666667 30.974 > 9 122 P 0.59899754517084 0.89812775341819 0.16666666666667 30.974 > 9 123 P 0.09899754517084 0.89812775341819 0.50000000000000 30.974 > 9 124 P 0.59899754517084 0.89812775341819 0.50000000000000 30.974 > 9 125 P 0.09899754517084 0.89812775341819 0.83333333333333 30.974 > 9 126 P 0.59899754517084 0.89812775341819 0.83333333333333 30.974 > 9 127 P 0.15100245482916 0.60187224658181 0.00000000000000 30.974 > 10 128 P 0.65100245482916 0.60187224658181 0.00000000000000 30.974 > 10 129 P 0.15100245482916 0.60187224658181 0.33333333333333 30.974 > 10 130 P 0.65100245482916 0.60187224658181 0.33333333333333 30.974 > 10 131 P 0.15100245482916 0.60187224658181 0.66666666666667 30.974 > 10 132 P 0.65100245482916 0.60187224658181 0.66666666666667 30.974 > 10 133 P 0.40100245482916 0.89812775341819 0.00000000000000 30.974 > 11 134 P 0.90100245482916 0.89812775341819 0.00000000000000 30.974 > 11 135 P 0.40100245482916 0.89812775341819 0.33333333333333 30.974 > 11 136 P 0.90100245482916 0.89812775341819 0.33333333333333 30.974 > 11 137 P 0.40100245482916 0.89812775341819 0.66666666666667 30.974 > 11 138 P 0.90100245482916 0.89812775341819 0.66666666666667 30.974 > 11 139 P 0.34899754517084 0.60187224658181 0.16666666666667 30.974 > 12 140 P 0.84899754517084 0.60187224658181 0.16666666666667 30.974 > 12 141 P 0.34899754517084 0.60187224658181 0.50000000000000 30.974 > 12 142 P 0.84899754517084 0.60187224658181 0.50000000000000 30.974 > 12 143 P 0.34899754517084 0.60187224658181 0.83333333333333 30.974 > 12 144 P 0.84899754517084 0.60187224658181 0.83333333333333 30.974 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3909970 0.0000000 0.0000000 0.0000000 6.2524720 0.0000000 0.0000000 0.0000000 7.8217170 -------------------------- Born effective charges -------------------------- 1 Na 1.3740907 0.0000000 0.0000000 0.0000000 0.3922308 0.0000000 0.0000000 0.0000000 0.8429988 2 Na 1.3740907 0.0000000 0.0000000 0.0000000 0.3922308 0.0000000 0.0000000 0.0000000 0.8429988 3 Na 0.9361708 -0.3093185 0.0000000 -0.1761621 1.3969205 0.0000000 0.0000000 0.0000000 1.2091190 4 Na 0.9361708 0.3093185 0.0000000 0.1761621 1.3969205 0.0000000 0.0000000 0.0000000 1.2091190 5 Na 0.9361708 0.3093185 0.0000000 0.1761621 1.3969205 0.0000000 0.0000000 0.0000000 1.2091190 6 Na 0.9361708 -0.3093185 0.0000000 -0.1761621 1.3969205 0.0000000 0.0000000 0.0000000 1.2091190 7 Al 1.3425356 0.0000000 0.0000000 0.0000000 1.1919303 0.0000000 0.0000000 0.0000000 3.1006073 8 Al 1.3425356 0.0000000 0.0000000 0.0000000 1.1919303 0.0000000 0.0000000 0.0000000 3.1006073 9 P -2.2944840 0.7562332 0.0000000 0.7176828 -2.1890010 0.0000000 0.0000000 0.0000000 -3.1809220 10 P -2.2944840 0.7562332 0.0000000 0.7176828 -2.1890010 0.0000000 0.0000000 0.0000000 -3.1809220 11 P -2.2944840 -0.7562332 0.0000000 -0.7176828 -2.1890010 0.0000000 0.0000000 0.0000000 -3.1809220 12 P -2.2944840 -0.7562332 0.0000000 -0.7176828 -2.1890010 0.0000000 0.0000000 0.0000000 -3.1809220 ---------------------------------------------------------------------------- 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: 9540/9540 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1108 Number of blocks in projector: 1108 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1108, 1092), data: False |-- (168, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (176, 176), data: True |-- (248, 244), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 0.325 Solver_block: 200 / 240 - Time: 0.334 Solver_block: 240 / 240 - Time: 0.185 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.864 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 9540/9540 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1108 Number of blocks in projector: 1108 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1108, 1092), data: False |-- (168, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (176, 176), data: True |-- (248, 244), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:41:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:41:31]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.361455780000000 6.593330184999999 2.999787305000000 b 3.361455780000000 -6.593330184999999 2.999787305000000 c 3.361455780000000 6.593330184999999 -2.999787305000000 Atomic positions (fractional): 1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 Na 0.80925821500270 0.19003049222758 0.99928870723029 22.990 4 Na 0.30925821500270 0.30996950777242 0.61922772277512 22.990 5 Na 0.69074178499730 0.69003049222758 0.38077227722488 22.990 6 Na 0.19074178499730 0.80996950777242 0.00071129276971 22.990 7 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 8 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 9 P 0.39812775341819 0.69799509034168 0.09612284375987 30.974 10 P 0.60187224658181 0.30200490965832 0.90387715624013 30.974 11 P 0.89812775341819 0.80200490965832 0.70013266307650 30.974 12 P 0.10187224658181 0.19799509034168 0.29986733692350 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.445823120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.186660369999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.998723829999999 Atomic positions (fractional): 1 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.25000000000000 0.00000000000000 0.58333333333333 22.990 > 1 4 Na 0.75000000000000 0.00000000000000 0.58333333333333 22.990 > 1 5 Na 0.25000000000000 0.00000000000000 0.91666666666667 22.990 > 1 6 Na 0.75000000000000 0.00000000000000 0.91666666666667 22.990 > 1 7 Na 0.25000000000000 0.00000000000000 0.08333333333333 22.990 > 7 8 Na 0.75000000000000 0.00000000000000 0.08333333333333 22.990 > 7 9 Na 0.25000000000000 0.00000000000000 0.41666666666667 22.990 > 7 10 Na 0.75000000000000 0.00000000000000 0.41666666666667 22.990 > 7 11 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 7 12 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 7 13 Na 0.34501524611379 0.30925821500270 0.16666666666667 22.990 > 13 14 Na 0.84501524611379 0.30925821500270 0.16666666666667 22.990 > 13 15 Na 0.34501524611379 0.30925821500270 0.50000000000000 22.990 > 13 16 Na 0.84501524611379 0.30925821500270 0.50000000000000 22.990 > 13 17 Na 0.34501524611379 0.30925821500270 0.83333333333333 22.990 > 13 18 Na 0.84501524611379 0.30925821500270 0.83333333333333 22.990 > 13 19 Na 0.15498475388621 0.30925821500270 0.00000000000000 22.990 > 19 20 Na 0.65498475388621 0.30925821500270 0.00000000000000 22.990 > 19 21 Na 0.15498475388621 0.30925821500270 0.33333333333333 22.990 > 19 22 Na 0.65498475388621 0.30925821500270 0.33333333333333 22.990 > 19 23 Na 0.15498475388621 0.30925821500270 0.66666666666667 22.990 > 19 24 Na 0.65498475388621 0.30925821500270 0.66666666666667 22.990 > 19 25 Na 0.09501524611379 0.19074178499730 0.16666666666667 22.990 > 25 26 Na 0.59501524611379 0.19074178499730 0.16666666666667 22.990 > 25 27 Na 0.09501524611379 0.19074178499730 0.50000000000000 22.990 > 25 28 Na 0.59501524611379 0.19074178499730 0.50000000000000 22.990 > 25 29 Na 0.09501524611379 0.19074178499730 0.83333333333333 22.990 > 25 30 Na 0.59501524611379 0.19074178499730 0.83333333333333 22.990 > 25 31 Na 0.40498475388621 0.19074178499730 0.00000000000000 22.990 > 31 32 Na 0.90498475388621 0.19074178499730 0.00000000000000 22.990 > 31 33 Na 0.40498475388621 0.19074178499730 0.33333333333333 22.990 > 31 34 Na 0.90498475388621 0.19074178499730 0.33333333333333 22.990 > 31 35 Na 0.40498475388621 0.19074178499730 0.66666666666667 22.990 > 31 36 Na 0.90498475388621 0.19074178499730 0.66666666666667 22.990 > 31 37 Na 0.00000000000000 0.50000000000000 0.08333333333333 22.990 > 1 38 Na 0.50000000000000 0.50000000000000 0.08333333333333 22.990 > 1 39 Na 0.00000000000000 0.50000000000000 0.41666666666667 22.990 > 1 40 Na 0.50000000000000 0.50000000000000 0.41666666666667 22.990 > 1 41 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 42 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 43 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 7 44 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 7 45 Na 0.00000000000000 0.50000000000000 0.58333333333333 22.990 > 7 46 Na 0.50000000000000 0.50000000000000 0.58333333333333 22.990 > 7 47 Na 0.00000000000000 0.50000000000000 0.91666666666667 22.990 > 7 48 Na 0.50000000000000 0.50000000000000 0.91666666666667 22.990 > 7 49 Na 0.09501524611379 0.80925821500270 0.00000000000000 22.990 > 13 50 Na 0.59501524611379 0.80925821500270 0.00000000000000 22.990 > 13 51 Na 0.09501524611379 0.80925821500270 0.33333333333333 22.990 > 13 52 Na 0.59501524611379 0.80925821500270 0.33333333333333 22.990 > 13 53 Na 0.09501524611379 0.80925821500270 0.66666666666667 22.990 > 13 54 Na 0.59501524611379 0.80925821500270 0.66666666666667 22.990 > 13 55 Na 0.40498475388621 0.80925821500270 0.16666666666667 22.990 > 19 56 Na 0.90498475388621 0.80925821500270 0.16666666666667 22.990 > 19 57 Na 0.40498475388621 0.80925821500270 0.50000000000000 22.990 > 19 58 Na 0.90498475388621 0.80925821500270 0.50000000000000 22.990 > 19 59 Na 0.40498475388621 0.80925821500270 0.83333333333333 22.990 > 19 60 Na 0.90498475388621 0.80925821500270 0.83333333333333 22.990 > 19 61 Na 0.34501524611379 0.69074178499730 0.00000000000000 22.990 > 25 62 Na 0.84501524611379 0.69074178499730 0.00000000000000 22.990 > 25 63 Na 0.34501524611379 0.69074178499730 0.33333333333333 22.990 > 25 64 Na 0.84501524611379 0.69074178499730 0.33333333333333 22.990 > 25 65 Na 0.34501524611379 0.69074178499730 0.66666666666667 22.990 > 25 66 Na 0.84501524611379 0.69074178499730 0.66666666666667 22.990 > 25 67 Na 0.15498475388621 0.69074178499730 0.16666666666667 22.990 > 31 68 Na 0.65498475388621 0.69074178499730 0.16666666666667 22.990 > 31 69 Na 0.15498475388621 0.69074178499730 0.50000000000000 22.990 > 31 70 Na 0.65498475388621 0.69074178499730 0.50000000000000 22.990 > 31 71 Na 0.15498475388621 0.69074178499730 0.83333333333333 22.990 > 31 72 Na 0.65498475388621 0.69074178499730 0.83333333333333 22.990 > 31 73 Al 0.00000000000000 0.00000000000000 0.08333333333333 26.982 > 73 74 Al 0.50000000000000 0.00000000000000 0.08333333333333 26.982 > 73 75 Al 0.00000000000000 0.00000000000000 0.41666666666667 26.982 > 73 76 Al 0.50000000000000 0.00000000000000 0.41666666666667 26.982 > 73 77 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 73 78 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 73 79 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 79 80 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 79 81 Al 0.00000000000000 0.00000000000000 0.58333333333333 26.982 > 79 82 Al 0.50000000000000 0.00000000000000 0.58333333333333 26.982 > 79 83 Al 0.00000000000000 0.00000000000000 0.91666666666667 26.982 > 79 84 Al 0.50000000000000 0.00000000000000 0.91666666666667 26.982 > 79 85 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 73 86 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 73 87 Al 0.25000000000000 0.50000000000000 0.58333333333333 26.982 > 73 88 Al 0.75000000000000 0.50000000000000 0.58333333333333 26.982 > 73 89 Al 0.25000000000000 0.50000000000000 0.91666666666667 26.982 > 73 90 Al 0.75000000000000 0.50000000000000 0.91666666666667 26.982 > 73 91 Al 0.25000000000000 0.50000000000000 0.08333333333333 26.982 > 79 92 Al 0.75000000000000 0.50000000000000 0.08333333333333 26.982 > 79 93 Al 0.25000000000000 0.50000000000000 0.41666666666667 26.982 > 79 94 Al 0.75000000000000 0.50000000000000 0.41666666666667 26.982 > 79 95 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 79 96 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 79 97 P 0.34899754517084 0.39812775341819 0.00000000000000 30.974 > 97 98 P 0.84899754517084 0.39812775341819 0.00000000000000 30.974 > 97 99 P 0.34899754517084 0.39812775341819 0.33333333333333 30.974 > 97 100 P 0.84899754517084 0.39812775341819 0.33333333333333 30.974 > 97 101 P 0.34899754517084 0.39812775341819 0.66666666666667 30.974 > 97 102 P 0.84899754517084 0.39812775341819 0.66666666666667 30.974 > 97 103 P 0.40100245482916 0.10187224658181 0.16666666666667 30.974 > 103 104 P 0.90100245482916 0.10187224658181 0.16666666666667 30.974 > 103 105 P 0.40100245482916 0.10187224658181 0.50000000000000 30.974 > 103 106 P 0.90100245482916 0.10187224658181 0.50000000000000 30.974 > 103 107 P 0.40100245482916 0.10187224658181 0.83333333333333 30.974 > 103 108 P 0.90100245482916 0.10187224658181 0.83333333333333 30.974 > 103 109 P 0.15100245482916 0.39812775341819 0.16666666666667 30.974 > 109 110 P 0.65100245482916 0.39812775341819 0.16666666666667 30.974 > 109 111 P 0.15100245482916 0.39812775341819 0.50000000000000 30.974 > 109 112 P 0.65100245482916 0.39812775341819 0.50000000000000 30.974 > 109 113 P 0.15100245482916 0.39812775341819 0.83333333333333 30.974 > 109 114 P 0.65100245482916 0.39812775341819 0.83333333333333 30.974 > 109 115 P 0.09899754517084 0.10187224658181 0.00000000000000 30.974 > 115 116 P 0.59899754517084 0.10187224658181 0.00000000000000 30.974 > 115 117 P 0.09899754517084 0.10187224658181 0.33333333333333 30.974 > 115 118 P 0.59899754517084 0.10187224658181 0.33333333333333 30.974 > 115 119 P 0.09899754517084 0.10187224658181 0.66666666666667 30.974 > 115 120 P 0.59899754517084 0.10187224658181 0.66666666666667 30.974 > 115 121 P 0.09899754517084 0.89812775341819 0.16666666666667 30.974 > 97 122 P 0.59899754517084 0.89812775341819 0.16666666666667 30.974 > 97 123 P 0.09899754517084 0.89812775341819 0.50000000000000 30.974 > 97 124 P 0.59899754517084 0.89812775341819 0.50000000000000 30.974 > 97 125 P 0.09899754517084 0.89812775341819 0.83333333333333 30.974 > 97 126 P 0.59899754517084 0.89812775341819 0.83333333333333 30.974 > 97 127 P 0.15100245482916 0.60187224658181 0.00000000000000 30.974 > 103 128 P 0.65100245482916 0.60187224658181 0.00000000000000 30.974 > 103 129 P 0.15100245482916 0.60187224658181 0.33333333333333 30.974 > 103 130 P 0.65100245482916 0.60187224658181 0.33333333333333 30.974 > 103 131 P 0.15100245482916 0.60187224658181 0.66666666666667 30.974 > 103 132 P 0.65100245482916 0.60187224658181 0.66666666666667 30.974 > 103 133 P 0.40100245482916 0.89812775341819 0.00000000000000 30.974 > 109 134 P 0.90100245482916 0.89812775341819 0.00000000000000 30.974 > 109 135 P 0.40100245482916 0.89812775341819 0.33333333333333 30.974 > 109 136 P 0.90100245482916 0.89812775341819 0.33333333333333 30.974 > 109 137 P 0.40100245482916 0.89812775341819 0.66666666666667 30.974 > 109 138 P 0.90100245482916 0.89812775341819 0.66666666666667 30.974 > 109 139 P 0.34899754517084 0.60187224658181 0.16666666666667 30.974 > 115 140 P 0.84899754517084 0.60187224658181 0.16666666666667 30.974 > 115 141 P 0.34899754517084 0.60187224658181 0.50000000000000 30.974 > 115 142 P 0.84899754517084 0.60187224658181 0.50000000000000 30.974 > 115 143 P 0.34899754517084 0.60187224658181 0.83333333333333 30.974 > 115 144 P 0.84899754517084 0.60187224658181 0.83333333333333 30.974 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3909970 0.0000000 0.0000000 0.0000000 6.2524720 0.0000000 0.0000000 0.0000000 7.8217170 -------------------------- Born effective charges -------------------------- 1 Na 1.3740907 0.0000000 0.0000000 0.0000000 0.3922308 0.0000000 0.0000000 0.0000000 0.8429988 2 Na 1.3740907 0.0000000 0.0000000 0.0000000 0.3922308 0.0000000 0.0000000 0.0000000 0.8429988 3 Na 0.9361708 -0.3093185 0.0000000 -0.1761621 1.3969205 0.0000000 0.0000000 0.0000000 1.2091190 4 Na 0.9361708 0.3093185 0.0000000 0.1761621 1.3969205 0.0000000 0.0000000 0.0000000 1.2091190 5 Na 0.9361708 0.3093185 0.0000000 0.1761621 1.3969205 0.0000000 0.0000000 0.0000000 1.2091190 6 Na 0.9361708 -0.3093185 0.0000000 -0.1761621 1.3969205 0.0000000 0.0000000 0.0000000 1.2091190 7 Al 1.3425356 0.0000000 0.0000000 0.0000000 1.1919303 0.0000000 0.0000000 0.0000000 3.1006073 8 Al 1.3425356 0.0000000 0.0000000 0.0000000 1.1919303 0.0000000 0.0000000 0.0000000 3.1006073 9 P -2.2944840 0.7562332 0.0000000 0.7176828 -2.1890010 0.0000000 0.0000000 0.0000000 -3.1809220 10 P -2.2944840 0.7562332 0.0000000 0.7176828 -2.1890010 0.0000000 0.0000000 0.0000000 -3.1809220 11 P -2.2944840 -0.7562332 0.0000000 -0.7176828 -2.1890010 0.0000000 0.0000000 0.0000000 -3.1809220 12 P -2.2944840 -0.7562332 0.0000000 -0.7176828 -2.1890010 0.0000000 0.0000000 0.0000000 -3.1809220 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:41:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:41:46]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.361455780000000 6.593330184999999 2.999787305000000 b 3.361455780000000 -6.593330184999999 2.999787305000000 c 3.361455780000000 6.593330184999999 -2.999787305000000 Atomic positions (fractional): 1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 Na 0.80925821500270 0.19003049222758 0.99928870723029 22.990 4 Na 0.30925821500270 0.30996950777242 0.61922772277512 22.990 5 Na 0.69074178499730 0.69003049222758 0.38077227722488 22.990 6 Na 0.19074178499730 0.80996950777242 0.00071129276971 22.990 7 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 8 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 9 P 0.39812775341819 0.69799509034168 0.09612284375987 30.974 10 P 0.60187224658181 0.30200490965832 0.90387715624013 30.974 11 P 0.89812775341819 0.80200490965832 0.70013266307650 30.974 12 P 0.10187224658181 0.19799509034168 0.29986733692350 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.445823120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.186660369999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.998723829999999 Atomic positions (fractional): 1 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.25000000000000 0.00000000000000 0.58333333333333 22.990 > 1 4 Na 0.75000000000000 0.00000000000000 0.58333333333333 22.990 > 1 5 Na 0.25000000000000 0.00000000000000 0.91666666666667 22.990 > 1 6 Na 0.75000000000000 0.00000000000000 0.91666666666667 22.990 > 1 7 Na 0.25000000000000 0.00000000000000 0.08333333333333 22.990 > 7 8 Na 0.75000000000000 0.00000000000000 0.08333333333333 22.990 > 7 9 Na 0.25000000000000 0.00000000000000 0.41666666666667 22.990 > 7 10 Na 0.75000000000000 0.00000000000000 0.41666666666667 22.990 > 7 11 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 7 12 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 7 13 Na 0.34501524611379 0.30925821500270 0.16666666666667 22.990 > 13 14 Na 0.84501524611379 0.30925821500270 0.16666666666667 22.990 > 13 15 Na 0.34501524611379 0.30925821500270 0.50000000000000 22.990 > 13 16 Na 0.84501524611379 0.30925821500270 0.50000000000000 22.990 > 13 17 Na 0.34501524611379 0.30925821500270 0.83333333333333 22.990 > 13 18 Na 0.84501524611379 0.30925821500270 0.83333333333333 22.990 > 13 19 Na 0.15498475388621 0.30925821500270 0.00000000000000 22.990 > 19 20 Na 0.65498475388621 0.30925821500270 0.00000000000000 22.990 > 19 21 Na 0.15498475388621 0.30925821500270 0.33333333333333 22.990 > 19 22 Na 0.65498475388621 0.30925821500270 0.33333333333333 22.990 > 19 23 Na 0.15498475388621 0.30925821500270 0.66666666666667 22.990 > 19 24 Na 0.65498475388621 0.30925821500270 0.66666666666667 22.990 > 19 25 Na 0.09501524611379 0.19074178499730 0.16666666666667 22.990 > 25 26 Na 0.59501524611379 0.19074178499730 0.16666666666667 22.990 > 25 27 Na 0.09501524611379 0.19074178499730 0.50000000000000 22.990 > 25 28 Na 0.59501524611379 0.19074178499730 0.50000000000000 22.990 > 25 29 Na 0.09501524611379 0.19074178499730 0.83333333333333 22.990 > 25 30 Na 0.59501524611379 0.19074178499730 0.83333333333333 22.990 > 25 31 Na 0.40498475388621 0.19074178499730 0.00000000000000 22.990 > 31 32 Na 0.90498475388621 0.19074178499730 0.00000000000000 22.990 > 31 33 Na 0.40498475388621 0.19074178499730 0.33333333333333 22.990 > 31 34 Na 0.90498475388621 0.19074178499730 0.33333333333333 22.990 > 31 35 Na 0.40498475388621 0.19074178499730 0.66666666666667 22.990 > 31 36 Na 0.90498475388621 0.19074178499730 0.66666666666667 22.990 > 31 37 Na 0.00000000000000 0.50000000000000 0.08333333333333 22.990 > 1 38 Na 0.50000000000000 0.50000000000000 0.08333333333333 22.990 > 1 39 Na 0.00000000000000 0.50000000000000 0.41666666666667 22.990 > 1 40 Na 0.50000000000000 0.50000000000000 0.41666666666667 22.990 > 1 41 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 42 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 43 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 7 44 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 7 45 Na 0.00000000000000 0.50000000000000 0.58333333333333 22.990 > 7 46 Na 0.50000000000000 0.50000000000000 0.58333333333333 22.990 > 7 47 Na 0.00000000000000 0.50000000000000 0.91666666666667 22.990 > 7 48 Na 0.50000000000000 0.50000000000000 0.91666666666667 22.990 > 7 49 Na 0.09501524611379 0.80925821500270 0.00000000000000 22.990 > 13 50 Na 0.59501524611379 0.80925821500270 0.00000000000000 22.990 > 13 51 Na 0.09501524611379 0.80925821500270 0.33333333333333 22.990 > 13 52 Na 0.59501524611379 0.80925821500270 0.33333333333333 22.990 > 13 53 Na 0.09501524611379 0.80925821500270 0.66666666666667 22.990 > 13 54 Na 0.59501524611379 0.80925821500270 0.66666666666667 22.990 > 13 55 Na 0.40498475388621 0.80925821500270 0.16666666666667 22.990 > 19 56 Na 0.90498475388621 0.80925821500270 0.16666666666667 22.990 > 19 57 Na 0.40498475388621 0.80925821500270 0.50000000000000 22.990 > 19 58 Na 0.90498475388621 0.80925821500270 0.50000000000000 22.990 > 19 59 Na 0.40498475388621 0.80925821500270 0.83333333333333 22.990 > 19 60 Na 0.90498475388621 0.80925821500270 0.83333333333333 22.990 > 19 61 Na 0.34501524611379 0.69074178499730 0.00000000000000 22.990 > 25 62 Na 0.84501524611379 0.69074178499730 0.00000000000000 22.990 > 25 63 Na 0.34501524611379 0.69074178499730 0.33333333333333 22.990 > 25 64 Na 0.84501524611379 0.69074178499730 0.33333333333333 22.990 > 25 65 Na 0.34501524611379 0.69074178499730 0.66666666666667 22.990 > 25 66 Na 0.84501524611379 0.69074178499730 0.66666666666667 22.990 > 25 67 Na 0.15498475388621 0.69074178499730 0.16666666666667 22.990 > 31 68 Na 0.65498475388621 0.69074178499730 0.16666666666667 22.990 > 31 69 Na 0.15498475388621 0.69074178499730 0.50000000000000 22.990 > 31 70 Na 0.65498475388621 0.69074178499730 0.50000000000000 22.990 > 31 71 Na 0.15498475388621 0.69074178499730 0.83333333333333 22.990 > 31 72 Na 0.65498475388621 0.69074178499730 0.83333333333333 22.990 > 31 73 Al 0.00000000000000 0.00000000000000 0.08333333333333 26.982 > 73 74 Al 0.50000000000000 0.00000000000000 0.08333333333333 26.982 > 73 75 Al 0.00000000000000 0.00000000000000 0.41666666666667 26.982 > 73 76 Al 0.50000000000000 0.00000000000000 0.41666666666667 26.982 > 73 77 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 73 78 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 73 79 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 79 80 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 79 81 Al 0.00000000000000 0.00000000000000 0.58333333333333 26.982 > 79 82 Al 0.50000000000000 0.00000000000000 0.58333333333333 26.982 > 79 83 Al 0.00000000000000 0.00000000000000 0.91666666666667 26.982 > 79 84 Al 0.50000000000000 0.00000000000000 0.91666666666667 26.982 > 79 85 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 73 86 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 73 87 Al 0.25000000000000 0.50000000000000 0.58333333333333 26.982 > 73 88 Al 0.75000000000000 0.50000000000000 0.58333333333333 26.982 > 73 89 Al 0.25000000000000 0.50000000000000 0.91666666666667 26.982 > 73 90 Al 0.75000000000000 0.50000000000000 0.91666666666667 26.982 > 73 91 Al 0.25000000000000 0.50000000000000 0.08333333333333 26.982 > 79 92 Al 0.75000000000000 0.50000000000000 0.08333333333333 26.982 > 79 93 Al 0.25000000000000 0.50000000000000 0.41666666666667 26.982 > 79 94 Al 0.75000000000000 0.50000000000000 0.41666666666667 26.982 > 79 95 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 79 96 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 79 97 P 0.34899754517084 0.39812775341819 0.00000000000000 30.974 > 97 98 P 0.84899754517084 0.39812775341819 0.00000000000000 30.974 > 97 99 P 0.34899754517084 0.39812775341819 0.33333333333333 30.974 > 97 100 P 0.84899754517084 0.39812775341819 0.33333333333333 30.974 > 97 101 P 0.34899754517084 0.39812775341819 0.66666666666667 30.974 > 97 102 P 0.84899754517084 0.39812775341819 0.66666666666667 30.974 > 97 103 P 0.40100245482916 0.10187224658181 0.16666666666667 30.974 > 103 104 P 0.90100245482916 0.10187224658181 0.16666666666667 30.974 > 103 105 P 0.40100245482916 0.10187224658181 0.50000000000000 30.974 > 103 106 P 0.90100245482916 0.10187224658181 0.50000000000000 30.974 > 103 107 P 0.40100245482916 0.10187224658181 0.83333333333333 30.974 > 103 108 P 0.90100245482916 0.10187224658181 0.83333333333333 30.974 > 103 109 P 0.15100245482916 0.39812775341819 0.16666666666667 30.974 > 109 110 P 0.65100245482916 0.39812775341819 0.16666666666667 30.974 > 109 111 P 0.15100245482916 0.39812775341819 0.50000000000000 30.974 > 109 112 P 0.65100245482916 0.39812775341819 0.50000000000000 30.974 > 109 113 P 0.15100245482916 0.39812775341819 0.83333333333333 30.974 > 109 114 P 0.65100245482916 0.39812775341819 0.83333333333333 30.974 > 109 115 P 0.09899754517084 0.10187224658181 0.00000000000000 30.974 > 115 116 P 0.59899754517084 0.10187224658181 0.00000000000000 30.974 > 115 117 P 0.09899754517084 0.10187224658181 0.33333333333333 30.974 > 115 118 P 0.59899754517084 0.10187224658181 0.33333333333333 30.974 > 115 119 P 0.09899754517084 0.10187224658181 0.66666666666667 30.974 > 115 120 P 0.59899754517084 0.10187224658181 0.66666666666667 30.974 > 115 121 P 0.09899754517084 0.89812775341819 0.16666666666667 30.974 > 97 122 P 0.59899754517084 0.89812775341819 0.16666666666667 30.974 > 97 123 P 0.09899754517084 0.89812775341819 0.50000000000000 30.974 > 97 124 P 0.59899754517084 0.89812775341819 0.50000000000000 30.974 > 97 125 P 0.09899754517084 0.89812775341819 0.83333333333333 30.974 > 97 126 P 0.59899754517084 0.89812775341819 0.83333333333333 30.974 > 97 127 P 0.15100245482916 0.60187224658181 0.00000000000000 30.974 > 103 128 P 0.65100245482916 0.60187224658181 0.00000000000000 30.974 > 103 129 P 0.15100245482916 0.60187224658181 0.33333333333333 30.974 > 103 130 P 0.65100245482916 0.60187224658181 0.33333333333333 30.974 > 103 131 P 0.15100245482916 0.60187224658181 0.66666666666667 30.974 > 103 132 P 0.65100245482916 0.60187224658181 0.66666666666667 30.974 > 103 133 P 0.40100245482916 0.89812775341819 0.00000000000000 30.974 > 109 134 P 0.90100245482916 0.89812775341819 0.00000000000000 30.974 > 109 135 P 0.40100245482916 0.89812775341819 0.33333333333333 30.974 > 109 136 P 0.90100245482916 0.89812775341819 0.33333333333333 30.974 > 109 137 P 0.40100245482916 0.89812775341819 0.66666666666667 30.974 > 109 138 P 0.90100245482916 0.89812775341819 0.66666666666667 30.974 > 109 139 P 0.34899754517084 0.60187224658181 0.16666666666667 30.974 > 115 140 P 0.84899754517084 0.60187224658181 0.16666666666667 30.974 > 115 141 P 0.34899754517084 0.60187224658181 0.50000000000000 30.974 > 115 142 P 0.84899754517084 0.60187224658181 0.50000000000000 30.974 > 115 143 P 0.34899754517084 0.60187224658181 0.83333333333333 30.974 > 115 144 P 0.84899754517084 0.60187224658181 0.83333333333333 30.974 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3909970 0.0000000 0.0000000 0.0000000 6.2524720 0.0000000 0.0000000 0.0000000 7.8217170 -------------------------- Born effective charges -------------------------- 1 Na 1.3740907 0.0000000 0.0000000 0.0000000 0.3922308 0.0000000 0.0000000 0.0000000 0.8429988 2 Na 1.3740907 0.0000000 0.0000000 0.0000000 0.3922308 0.0000000 0.0000000 0.0000000 0.8429988 3 Na 0.9361708 -0.3093185 0.0000000 -0.1761621 1.3969205 0.0000000 0.0000000 0.0000000 1.2091190 4 Na 0.9361708 0.3093185 0.0000000 0.1761621 1.3969205 0.0000000 0.0000000 0.0000000 1.2091190 5 Na 0.9361708 0.3093185 0.0000000 0.1761621 1.3969205 0.0000000 0.0000000 0.0000000 1.2091190 6 Na 0.9361708 -0.3093185 0.0000000 -0.1761621 1.3969205 0.0000000 0.0000000 0.0000000 1.2091190 7 Al 1.3425356 0.0000000 0.0000000 0.0000000 1.1919303 0.0000000 0.0000000 0.0000000 3.1006073 8 Al 1.3425356 0.0000000 0.0000000 0.0000000 1.1919303 0.0000000 0.0000000 0.0000000 3.1006073 9 P -2.2944840 0.7562332 0.0000000 0.7176828 -2.1890010 0.0000000 0.0000000 0.0000000 -3.1809220 10 P -2.2944840 0.7562332 0.0000000 0.7176828 -2.1890010 0.0000000 0.0000000 0.0000000 -3.1809220 11 P -2.2944840 -0.7562332 0.0000000 -0.7176828 -2.1890010 0.0000000 0.0000000 0.0000000 -3.1809220 12 P -2.2944840 -0.7562332 0.0000000 -0.7176828 -2.1890010 0.0000000 0.0000000 0.0000000 -3.1809220 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 4 112 ] Grid generation matrix: [ 0 7 7 ] [ 4 0 4 ] [ 8 8 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: 0.65, Number of G-points: 299, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/92) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.439 ( 0.000 0.000 0.000) 0.000 4.510 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.585 ( 0.000 0.000 0.000) 0.000 5.658 ( 0.000 0.000 0.000) 0.000 5.918 ( 0.000 0.000 0.000) 0.000 6.096 ( 0.000 0.000 0.000) 0.000 6.516 ( 0.000 0.000 0.000) 0.000 6.634 ( 0.000 0.000 0.000) 0.000 6.895 ( 0.000 0.000 0.000) 0.000 7.269 ( 0.000 0.000 0.000) 0.000 7.342 ( 0.000 0.000 0.000) 0.000 7.576 ( 0.000 0.000 0.000) 0.000 8.064 ( 0.000 0.000 0.000) 0.000 8.087 ( 0.000 0.000 0.000) 0.000 9.112 ( 0.000 0.000 0.000) 0.000 9.232 ( 0.000 0.000 0.000) 0.000 9.458 ( 0.000 0.000 0.000) 0.000 9.537 ( 0.000 0.000 0.000) 0.000 11.258 ( 0.000 0.000 0.000) 0.000 11.725 ( 0.000 0.000 0.000) 0.000 12.160 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/92) ======================= q-point: ( 0.00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.000 -12.602 19.316) 23.063 1.352 ( 0.000 -12.900 19.459) 23.346 2.069 ( 0.000 -7.403 24.772) 25.854 2.239 ( 0.000 5.715 11.017) 12.411 2.336 ( -0.000 -6.134 0.471) 6.152 2.584 ( 0.000 0.858 9.848) 9.886 2.953 ( -0.000 -2.937 1.157) 3.157 3.175 ( 0.000 5.394 -0.844) 5.460 3.301 ( -0.000 -13.504 5.492) 14.578 3.477 ( 0.000 1.668 16.530) 16.614 3.843 ( -0.000 -9.144 0.658) 9.168 4.087 ( -0.000 1.919 -5.634) 5.952 4.182 ( 0.000 -1.289 8.516) 8.613 4.202 ( -0.000 4.272 -11.107) 11.900 4.995 ( 0.000 3.208 14.771) 15.115 5.150 ( 0.000 6.460 -0.951) 6.529 5.327 ( -0.000 -5.039 3.681) 6.240 5.369 ( -0.000 3.008 -3.255) 4.433 5.481 ( -0.000 2.633 -14.541) 14.778 5.754 ( -0.000 -7.702 4.093) 8.722 6.008 ( -0.000 1.962 -4.552) 4.957 6.234 ( 0.000 18.312 -0.879) 18.333 6.779 ( -0.000 7.810 -8.967) 11.891 6.887 ( -0.000 0.965 -25.847) 25.865 6.919 ( -0.000 -15.008 -1.405) 15.073 7.331 ( 0.000 -0.708 1.688) 1.830 7.332 ( 0.000 4.110 -1.939) 4.545 7.463 ( -0.000 -2.390 -3.017) 3.849 8.813 ( 0.000 1.829 13.015) 13.143 9.196 ( 0.000 0.019 3.143) 3.143 9.291 ( 0.000 0.663 2.613) 2.696 9.394 ( -0.000 -1.193 -3.726) 3.912 11.238 ( 0.000 21.343 13.087) 25.035 11.416 ( 0.000 -1.016 4.503) 4.616 11.865 ( -0.000 -9.008 -7.013) 11.416 11.954 ( -0.000 -2.423 -9.308) 9.618 ======================= Grid point 2 (3/92) ======================= q-point: ( 0.00 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( -0.000 1.100 -4.638) 4.766 1.923 ( 0.000 -1.100 4.638) 4.766 2.232 ( -0.000 -6.085 -2.548) 6.597 2.232 ( 0.000 6.085 2.548) 6.597 2.758 ( -0.000 -2.433 -13.661) 13.876 2.758 ( 0.000 2.433 13.661) 13.876 3.328 ( -0.000 -2.507 -9.821) 10.136 3.328 ( 0.000 2.507 9.821) 10.136 3.437 ( -0.000 4.846 -10.647) 11.698 3.437 ( 0.000 -4.846 10.647) 11.698 4.034 ( -0.000 -2.305 -1.616) 2.816 4.034 ( 0.000 2.305 1.616) 2.816 4.473 ( -0.000 -9.312 -0.819) 9.348 4.473 ( 0.000 9.312 0.819) 9.348 4.899 ( -0.000 1.344 -14.768) 14.829 4.899 ( 0.000 -1.344 14.768) 14.829 5.295 ( -0.000 -2.466 -13.609) 13.831 5.295 ( 0.000 2.466 13.609) 13.831 5.637 ( -0.000 -2.920 -5.968) 6.644 5.637 ( 0.000 2.920 5.968) 6.644 5.935 ( -0.000 -5.553 -5.673) 7.938 5.935 ( 0.000 5.553 5.673) 7.938 6.327 ( -0.000 6.181 -12.172) 13.651 6.327 ( 0.000 -6.181 12.172) 13.651 7.104 ( -0.000 -8.223 0.773) 8.260 7.104 ( 0.000 8.223 -0.773) 8.260 7.424 ( -0.000 -1.101 -2.330) 2.577 7.424 ( 0.000 1.101 2.330) 2.577 9.178 ( -0.000 -1.484 -6.660) 6.823 9.178 ( 0.000 1.484 6.660) 6.823 9.333 ( -0.000 -1.429 0.539) 1.528 9.333 ( 0.000 1.429 -0.539) 1.528 11.392 ( -0.000 0.605 -4.497) 4.537 11.392 ( 0.000 -0.605 4.497) 4.537 11.797 ( -0.000 -4.515 -1.067) 4.639 11.797 ( 0.000 4.515 1.067) 4.639 ======================= Grid point 5 (4/92) ======================= q-point: (-0.01 -0.12 0.26) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 2.562 14.120 -20.858) 25.318 1.032 ( 16.033 13.948 -16.082) 26.650 1.675 ( 17.152 24.038 -22.197) 36.942 2.053 ( -1.474 -8.582 -5.539) 10.320 2.311 ( -0.425 1.877 -11.770) 11.926 2.554 ( 3.014 -10.907 -7.490) 13.570 2.794 ( 0.328 -5.868 -8.384) 10.239 3.058 ( 3.645 2.720 -1.422) 4.765 3.229 ( 4.326 12.166 -6.208) 14.327 3.433 ( -3.342 5.307 5.382) 8.264 3.578 ( -7.448 11.633 -2.477) 14.033 4.111 ( -2.389 2.943 3.495) 5.156 4.186 ( -1.392 -0.559 2.814) 3.189 4.553 ( -5.712 -2.199 -10.453) 12.113 4.593 ( 11.473 -2.953 0.070) 11.847 4.912 ( -19.472 1.243 -2.534) 19.675 5.124 ( -0.004 1.073 -4.764) 4.883 5.490 ( -2.663 -1.456 7.436) 8.031 5.753 ( -0.850 -3.711 9.702) 10.422 5.905 ( 10.492 1.116 -0.524) 10.564 6.037 ( -0.201 -8.632 -1.795) 8.819 6.321 ( 6.025 -9.459 0.930) 11.253 6.824 ( -1.731 -1.707 -0.901) 2.592 6.956 ( -2.279 5.343 5.935) 8.305 7.202 ( -9.932 5.152 3.695) 11.783 7.361 ( 2.728 -8.632 7.826) 11.967 7.581 ( 2.941 0.656 6.587) 7.243 7.640 ( 5.464 1.596 21.305) 22.053 8.499 ( -0.067 -0.004 -15.762) 15.763 9.116 ( -1.721 -0.410 -2.686) 3.217 9.236 ( -0.487 -1.111 -1.890) 2.246 9.481 ( 2.101 1.350 2.099) 3.263 10.321 ( -22.251 -14.366 -41.613) 49.327 11.517 ( 7.365 -4.380 -0.209) 8.571 12.028 ( -2.682 5.589 8.022) 10.138 12.173 ( 3.972 3.107 6.788) 8.457 ======================= Grid point 6 (5/92) ======================= q-point: (-0.01 0.13 0.01) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 17.622 0.000 18.668) 25.672 0.796 ( 20.065 0.000 18.996) 27.631 1.397 ( 21.000 0.000 34.771) 40.620 2.145 ( -2.748 0.000 3.718) 4.624 2.276 ( 3.955 0.000 6.563) 7.663 2.721 ( 0.360 0.000 3.279) 3.299 2.861 ( 2.737 0.000 8.843) 9.257 3.076 ( -0.260 0.000 2.202) 2.217 3.076 ( 2.047 0.000 10.370) 10.570 3.321 ( -15.737 0.000 -1.248) 15.787 3.496 ( -0.866 -0.000 -1.632) 1.847 4.073 ( -0.482 -0.000 -1.576) 1.648 4.192 ( -1.718 -0.000 -2.463) 3.003 4.578 ( -13.746 0.000 12.109) 18.319 4.625 ( 15.836 -0.000 -1.394) 15.897 4.901 ( -20.634 0.000 4.740) 21.172 5.113 ( 2.076 0.000 3.585) 4.143 5.502 ( -1.790 -0.000 -6.186) 6.440 5.779 ( -0.267 -0.000 -9.593) 9.596 5.901 ( 11.203 -0.000 -1.259) 11.274 6.117 ( 2.457 -0.000 0.601) 2.529 6.544 ( -0.226 0.000 1.767) 1.782 6.610 ( 0.755 -0.000 0.414) 0.861 6.953 ( 2.930 -0.000 -3.644) 4.675 7.159 ( -9.444 0.000 -0.770) 9.475 7.501 ( -1.879 -0.000 -14.107) 14.232 7.547 ( 8.535 -0.000 -12.672) 15.278 7.617 ( 5.629 -0.000 -15.220) 16.227 8.496 ( -1.301 0.000 17.485) 17.533 9.120 ( -1.701 0.000 2.519) 3.039 9.247 ( -0.481 0.000 1.674) 1.742 9.467 ( 2.383 -0.000 -1.959) 3.085 10.487 ( -35.471 0.000 41.673) 54.725 11.644 ( -1.594 -0.000 -4.419) 4.697 11.898 ( 7.085 -0.000 -6.549) 9.648 12.151 ( 4.347 -0.000 -6.032) 7.435 ======================= Grid point 7 (6/92) ======================= q-point: (-0.01 0.38 -0.24) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 2.801 -0.832 17.953) 18.189 1.780 ( 8.804 -6.485 16.025) 19.400 2.251 ( -0.036 1.478 -0.835) 1.698 2.439 ( 4.803 2.172 2.530) 5.847 2.510 ( 1.581 1.577 11.795) 12.005 2.870 ( -1.516 -4.106 9.538) 10.495 3.000 ( 3.378 -0.569 -9.425) 10.028 3.202 ( 3.421 -0.531 9.089) 9.726 3.418 ( 0.832 -8.309 1.596) 8.502 3.656 ( -12.164 1.983 2.213) 12.522 3.805 ( -4.850 -10.303 7.619) 13.701 3.814 ( -8.827 -4.174 -4.953) 10.948 4.233 ( 8.883 3.763 15.919) 18.615 4.573 ( 8.730 4.885 -0.746) 10.031 4.896 ( -17.670 2.051 -3.057) 18.050 4.933 ( -3.254 5.728 -0.113) 6.589 5.173 ( -5.095 -2.484 -7.025) 9.026 5.354 ( -9.016 -2.476 0.231) 9.352 5.490 ( 2.787 -0.084 9.336) 9.743 5.894 ( 8.124 -0.099 -2.811) 8.597 5.946 ( 4.066 0.698 -7.199) 8.297 6.283 ( 5.214 12.574 -7.466) 15.525 6.370 ( 9.185 0.624 -13.879) 16.654 6.693 ( 1.337 5.486 -6.287) 8.450 6.891 ( -0.392 -13.597 -0.832) 13.628 7.215 ( -4.179 3.101 -1.400) 5.389 7.387 ( 0.112 0.934 0.619) 1.126 7.430 ( -0.368 -1.168 -1.500) 1.937 9.031 ( -1.362 1.414 9.670) 9.867 9.250 ( -0.086 0.047 2.101) 2.104 9.313 ( 0.575 -0.193 -2.905) 2.968 9.339 ( -0.135 -0.462 -0.164) 0.509 11.307 ( -7.001 8.064 10.597) 15.044 11.491 ( 0.125 -2.629 -1.478) 3.018 11.737 ( 0.421 -4.666 -10.091) 11.125 11.849 ( 1.950 1.116 -0.267) 2.263 ======================= Grid point 8 (7/92) ======================= q-point: (-0.01 -0.37 0.51) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -0.817 8.926 -12.346) 15.256 1.960 ( 6.332 12.160 -9.196) 16.508 2.206 ( 0.520 -3.082 -1.356) 3.408 2.379 ( 4.921 -5.126 -0.153) 7.107 2.469 ( 1.587 -0.179 -10.960) 11.076 2.963 ( 2.531 -3.651 -0.388) 4.459 3.031 ( -3.314 9.691 -7.128) 12.478 3.217 ( -1.360 -0.413 -3.877) 4.129 3.477 ( -5.992 -2.594 8.800) 10.958 3.643 ( -2.399 1.560 1.498) 3.230 3.924 ( -9.756 6.937 -10.329) 15.811 4.073 ( 4.321 14.427 -4.897) 15.837 4.166 ( 8.437 -1.768 -2.979) 9.121 4.460 ( -2.832 -5.819 5.140) 8.264 4.775 ( -4.068 -5.695 -2.106) 7.309 4.918 ( -10.635 -0.256 -4.449) 11.530 5.193 ( -3.357 0.513 5.513) 6.475 5.433 ( -5.042 5.136 2.034) 7.479 5.474 ( 2.601 -1.934 -11.383) 11.835 5.849 ( 5.423 -5.454 1.639) 7.864 5.907 ( 0.265 -1.604 4.530) 4.813 6.169 ( 7.833 -0.397 15.649) 17.504 6.310 ( 9.007 -6.711 0.484) 11.243 6.592 ( 1.960 -3.788 6.097) 7.440 7.057 ( -2.941 0.063 -0.559) 2.995 7.169 ( 0.171 2.256 5.001) 5.489 7.371 ( 0.034 -0.787 -1.033) 1.299 7.450 ( -1.368 0.939 1.980) 2.584 9.004 ( -0.535 -1.134 -9.770) 9.850 9.255 ( -0.328 0.613 -1.631) 1.774 9.298 ( -1.058 -1.570 -0.970) 2.127 9.363 ( 1.109 1.796 3.260) 3.883 11.119 ( -7.672 -11.162 -16.394) 21.265 11.506 ( 5.549 -1.146 2.110) 6.046 11.832 ( -1.065 5.230 4.499) 6.980 11.882 ( -0.272 4.392 8.369) 9.455 ======================= Grid point 9 (8/92) ======================= q-point: (-0.02 -0.23 0.52) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 5.421 6.143 -15.581) 17.604 1.810 ( 7.727 7.094 -13.833) 17.361 2.130 ( 1.358 -3.868 -14.229) 14.807 2.245 ( 3.224 0.116 -6.324) 7.099 2.495 ( -0.016 -3.833 -6.475) 7.524 2.737 ( -2.665 -1.217 -6.757) 7.365 2.942 ( 4.391 8.003 -10.650) 14.026 3.223 ( -0.644 1.482 -5.417) 5.653 3.372 ( 1.047 2.288 7.901) 8.293 3.576 ( -3.848 7.974 4.168) 9.785 3.858 ( -3.826 3.804 6.164) 8.192 4.040 ( -8.731 2.509 0.530) 9.100 4.220 ( 8.738 18.372 -5.703) 21.128 4.374 ( -13.419 -5.193 -6.545) 15.807 4.660 ( -0.862 -5.498 12.140) 13.355 4.839 ( 2.339 -0.782 -6.176) 6.650 5.074 ( -0.891 -3.714 -6.780) 7.781 5.264 ( -1.801 -0.572 6.814) 7.071 5.511 ( -2.767 1.755 2.665) 4.223 5.919 ( 3.995 -1.216 -1.414) 4.409 6.115 ( 8.811 -2.877 1.298) 9.359 6.438 ( 6.167 -11.713 -1.041) 13.278 6.537 ( -1.973 -9.581 -3.580) 10.416 6.802 ( 3.242 -3.941 16.283) 17.064 6.950 ( -4.858 1.182 -0.519) 5.026 7.228 ( -4.132 7.053 5.266) 9.724 7.473 ( -0.447 0.615 3.845) 3.919 7.530 ( 4.463 0.459 9.463) 10.473 8.760 ( -0.705 -0.338 -11.777) 11.803 9.144 ( -2.175 -0.267 -4.778) 5.256 9.247 ( -0.480 -1.654 -2.612) 3.129 9.475 ( 0.790 1.462 4.321) 4.630 10.444 ( -10.975 -7.897 -24.867) 28.305 11.635 ( 3.458 2.887 -1.304) 4.690 11.925 ( 1.157 -1.224 4.079) 4.413 12.120 ( 1.273 4.536 12.056) 12.944 ======================= Grid point 10 (9/92) ======================= q-point: (-0.02 0.02 0.27) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 21.755 -4.898 -0.000) 22.300 1.331 ( 20.593 5.909 -0.000) 21.424 1.881 ( 19.675 20.627 -0.000) 28.506 1.935 ( -2.353 -3.945 0.000) 4.593 1.943 ( -2.619 -3.709 0.000) 4.541 2.478 ( -6.193 -14.709 0.000) 15.959 2.863 ( 8.868 -0.727 -0.000) 8.898 3.203 ( 6.453 7.980 -0.000) 10.262 3.240 ( 3.852 7.458 -0.000) 8.394 3.485 ( 8.804 24.508 -0.000) 26.041 3.610 ( 5.172 -1.748 0.000) 5.459 4.071 ( -3.745 3.889 -0.000) 5.399 4.078 ( -8.368 -0.076 0.000) 8.369 4.314 ( -3.748 -0.109 0.000) 3.749 4.349 ( -23.651 2.270 0.000) 23.759 4.978 ( 17.282 -1.647 -0.000) 17.360 5.192 ( 6.986 -0.835 -0.000) 7.036 5.529 ( -2.905 -0.073 0.000) 2.906 5.757 ( -9.573 -13.455 0.000) 16.513 5.896 ( 0.367 -2.518 0.000) 2.544 6.131 ( 4.073 1.175 -0.000) 4.239 6.517 ( 9.191 -2.408 -0.000) 9.501 6.751 ( -1.106 -0.254 0.000) 1.134 6.879 ( -14.417 -10.876 0.000) 18.059 7.010 ( -7.303 4.505 -0.000) 8.581 7.489 ( 2.312 -4.585 0.000) 5.135 7.708 ( -0.562 -0.384 0.000) 0.681 8.099 ( -6.586 3.573 -0.000) 7.493 8.164 ( 2.431 0.942 -0.000) 2.607 9.029 ( -2.694 -0.988 0.000) 2.870 9.176 ( -1.449 -0.462 0.000) 1.520 9.573 ( 2.710 1.141 -0.000) 2.940 9.599 ( 1.638 0.518 -0.000) 1.718 11.591 ( 0.174 -2.170 0.000) 2.177 12.042 ( -2.568 1.935 -0.000) 3.215 12.345 ( 5.158 1.289 -0.000) 5.317 ======================= Grid point 11 (10/92) ======================= q-point: (-0.02 0.27 0.02) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 19.995 -0.000 12.423) 23.540 1.592 ( 13.869 0.000 19.923) 24.275 2.145 ( 4.784 0.000 14.317) 15.095 2.224 ( -2.947 0.000 9.854) 10.286 2.590 ( 11.967 -0.000 3.300) 12.413 2.819 ( -1.776 0.000 9.151) 9.322 2.972 ( -14.672 0.000 5.558) 15.689 3.149 ( 1.491 0.000 3.711) 4.000 3.154 ( 0.650 0.000 0.493) 0.816 3.428 ( 3.468 -0.000 -8.519) 9.198 3.524 ( 13.551 0.000 16.826) 21.604 3.869 ( -5.715 -0.000 -8.858) 10.541 4.058 ( -10.501 0.000 -0.068) 10.501 4.447 ( -8.480 0.000 11.723) 14.469 4.797 ( -9.342 0.000 9.525) 13.342 4.903 ( 7.636 -0.000 -5.394) 9.349 5.167 ( 2.577 -0.000 -0.884) 2.724 5.281 ( -2.649 -0.000 -7.751) 8.191 5.480 ( -4.911 -0.000 -7.405) 8.886 6.069 ( 5.019 -0.000 -0.681) 5.064 6.194 ( 1.493 -0.000 -0.749) 1.671 6.547 ( 0.529 -0.000 -1.841) 1.916 6.736 ( 7.680 -0.000 1.828) 7.894 6.865 ( -0.947 -0.000 -6.130) 6.203 6.901 ( -3.571 -0.000 -7.904) 8.673 7.136 ( -4.331 -0.000 -8.293) 9.356 7.466 ( 0.096 -0.000 -3.757) 3.758 7.515 ( 2.953 -0.000 -8.707) 9.194 8.766 ( -2.182 0.000 12.792) 12.977 9.150 ( -1.979 0.000 4.358) 4.786 9.278 ( -1.016 0.000 2.700) 2.885 9.444 ( 1.632 -0.000 -4.794) 5.064 10.622 ( -19.385 0.000 27.028) 33.261 11.563 ( 2.490 -0.000 -2.745) 3.706 11.930 ( 2.988 -0.000 -1.139) 3.198 12.057 ( 4.801 -0.000 -12.972) 13.832 ======================= Grid point 12 (11/92) ======================= q-point: (-0.02 0.52 -0.23) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 6.321 -0.095 4.275) 7.631 2.167 ( 7.012 6.296 -0.319) 9.430 2.350 ( 7.343 -0.482 9.947) 12.373 2.477 ( 1.384 6.045 -6.952) 9.316 2.757 ( 2.649 -4.605 0.454) 5.332 2.828 ( 2.397 -1.518 -5.966) 6.606 3.045 ( -0.379 -6.695 8.248) 10.630 3.202 ( -4.098 -2.466 -5.158) 7.034 3.273 ( -10.390 -0.092 -10.676) 14.897 3.479 ( -3.741 10.183 14.339) 17.981 3.680 ( -12.806 -11.247 7.514) 18.627 3.981 ( 0.542 -8.810 5.215) 10.253 4.354 ( -2.272 10.037 -7.045) 12.471 4.456 ( 0.121 4.871 -9.032) 10.263 4.671 ( -13.879 -1.860 8.067) 16.161 4.807 ( -11.122 6.664 -2.461) 13.197 5.145 ( 3.272 -4.896 -7.562) 9.584 5.333 ( 6.258 0.093 16.938) 18.057 5.686 ( -0.099 -2.607 6.693) 7.183 5.908 ( 4.964 8.003 -6.934) 11.695 6.034 ( 11.324 -0.932 -2.360) 11.605 6.198 ( 9.633 6.316 -7.653) 13.830 6.365 ( 0.323 -9.771 -5.763) 11.349 6.627 ( 1.604 -2.803 -5.358) 6.256 6.944 ( 4.350 -3.350 4.205) 6.916 7.199 ( -0.406 4.966 4.207) 6.521 7.348 ( -3.755 -0.290 -0.260) 3.775 7.359 ( -3.527 -0.089 -1.001) 3.667 9.152 ( -0.605 -0.761 -0.246) 1.003 9.190 ( -1.036 -1.038 -1.805) 2.325 9.311 ( -0.160 1.092 0.789) 1.356 9.337 ( -0.772 0.730 1.093) 1.525 11.236 ( -1.698 -4.543 -20.011) 20.590 11.475 ( -4.664 6.287 16.426) 18.196 11.696 ( 3.370 -5.104 2.782) 6.719 11.878 ( 0.434 3.337 -0.450) 3.395 ======================= Grid point 13 (12/92) ======================= q-point: (-0.03 -0.35 0.78) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 6.596 1.916 -16.250) 17.642 2.229 ( -0.098 3.428 -11.789) 12.278 2.387 ( 1.009 -3.314 -6.037) 6.961 2.539 ( 1.962 2.267 -14.978) 15.275 2.654 ( 4.649 2.864 6.890) 8.791 2.756 ( 1.652 -1.429 -5.115) 5.562 3.032 ( -2.994 -3.482 1.246) 4.759 3.143 ( -4.434 -1.736 9.329) 10.474 3.224 ( -1.091 -2.596 5.955) 6.587 3.530 ( -6.913 -2.266 -2.578) 7.718 3.723 ( -10.938 2.775 9.863) 14.987 3.876 ( 1.960 6.365 6.220) 9.113 3.962 ( -9.130 -4.315 -19.012) 21.528 4.520 ( 4.400 4.023 4.209) 7.298 4.568 ( 2.666 -0.952 2.977) 4.108 4.868 ( -3.702 -2.376 15.212) 15.836 5.094 ( 2.947 5.418 -6.425) 8.906 5.398 ( -4.375 3.601 -9.360) 10.942 5.566 ( -4.121 2.398 -10.175) 11.237 6.022 ( 0.671 -5.108 2.306) 5.645 6.224 ( 5.897 -0.535 -0.363) 5.933 6.362 ( 8.384 -3.575 1.543) 9.244 6.385 ( 7.708 -5.691 6.593) 11.631 6.634 ( 5.634 -1.479 1.876) 6.120 7.035 ( -1.034 3.727 -4.168) 5.686 7.186 ( -5.925 1.424 -1.504) 6.276 7.339 ( -1.350 0.965 7.773) 7.948 7.379 ( -0.016 -0.274 8.699) 8.704 8.968 ( -0.502 -0.540 -9.999) 10.026 9.221 ( -0.794 0.427 -5.119) 5.198 9.246 ( 1.048 -2.136 0.768) 2.500 9.397 ( -1.304 1.887 4.675) 5.207 10.717 ( 0.399 -2.621 -24.928) 25.069 11.750 ( -5.256 -1.118 6.647) 8.547 11.809 ( 4.122 3.457 6.488) 8.428 11.917 ( 0.000 -0.025 6.882) 6.882 ======================= Grid point 14 (13/92) ======================= q-point: (-0.03 -0.10 0.53) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 4.254 -0.332 -10.860) 11.668 1.758 ( 3.920 0.571 -7.591) 8.563 1.893 ( 0.928 -1.917 -10.138) 10.359 2.112 ( 5.471 0.427 -7.942) 9.654 2.272 ( -1.829 -3.137 -18.897) 19.243 2.464 ( -0.869 8.230 -2.004) 8.515 3.016 ( 7.907 -2.722 1.189) 8.447 3.256 ( -2.903 4.213 5.546) 7.545 3.520 ( -2.241 3.702 -0.411) 4.347 3.632 ( 5.878 2.356 5.078) 8.117 3.798 ( -9.975 -0.845 4.965) 11.175 3.915 ( -3.246 2.549 3.004) 5.105 3.945 ( -7.932 -1.516 -7.071) 10.734 4.399 ( 8.123 2.604 -4.462) 9.627 4.475 ( -1.833 9.496 -10.998) 14.646 5.036 ( -0.197 -3.670 17.556) 17.936 5.214 ( 7.284 -2.015 2.875) 8.085 5.375 ( 1.786 -0.152 1.237) 2.178 5.487 ( -4.772 -0.555 3.848) 6.156 5.920 ( 2.485 1.335 -5.725) 6.382 6.195 ( -5.542 -9.477 -1.673) 11.105 6.295 ( 0.638 -3.451 -4.406) 5.632 6.607 ( 5.913 -8.282 -2.042) 10.379 6.739 ( -4.017 3.333 -2.408) 5.748 7.048 ( -0.270 4.470 0.551) 4.512 7.454 ( 0.072 0.542 19.124) 19.132 7.536 ( -1.745 -0.054 5.404) 5.679 7.811 ( 1.674 -0.017 7.579) 7.762 8.479 ( -0.534 -0.135 -14.662) 14.673 9.007 ( -1.377 -0.377 -3.554) 3.830 9.176 ( -0.457 -0.556 -2.546) 2.645 9.564 ( 0.443 0.290 2.966) 3.013 9.847 ( -1.591 -0.613 -16.504) 16.592 11.608 ( -0.565 1.356 -2.291) 2.721 12.002 ( 0.533 -1.262 1.046) 1.724 12.367 ( 1.202 1.497 7.565) 7.805 ======================= Grid point 15 (14/92) ======================= q-point: (-0.03 0.15 0.28) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 2.259 -2.988 12.620) 13.165 1.745 ( 7.758 0.771 9.177) 12.042 1.932 ( -3.733 -2.023 6.999) 8.186 2.142 ( 8.621 -2.062 8.957) 12.601 2.262 ( -1.513 4.367 14.603) 15.317 2.509 ( 5.900 -13.458 5.147) 15.569 3.039 ( 5.630 0.843 -1.121) 5.802 3.201 ( 1.796 2.760 -4.079) 5.242 3.381 ( 4.952 8.007 -0.952) 9.462 3.579 ( -2.536 11.825 -3.742) 12.660 3.699 ( 2.649 1.121 -3.556) 4.574 3.894 ( -1.941 -1.525 -5.173) 5.732 3.976 ( -8.603 -1.340 8.652) 12.274 4.203 ( 14.261 10.444 3.876) 18.096 4.450 ( 0.386 -0.118 12.823) 12.830 5.147 ( -1.473 -6.064 -15.088) 16.328 5.250 ( 5.262 -1.417 -2.280) 5.907 5.389 ( 2.089 -1.184 -1.263) 2.713 5.507 ( -8.076 -1.260 -7.874) 11.350 5.926 ( -1.507 -3.506 3.964) 5.503 6.215 ( -1.049 4.214 4.604) 6.329 6.481 ( -12.792 -6.826 3.012) 14.809 6.685 ( -8.479 -0.909 -0.437) 8.539 6.727 ( 1.270 -3.991 2.453) 4.854 6.998 ( 7.313 0.117 -0.143) 7.316 7.420 ( -0.292 2.769 -17.786) 18.003 7.534 ( -1.466 0.199 -4.387) 4.629 7.809 ( 1.795 0.192 -8.791) 8.975 8.462 ( -0.690 1.597 14.720) 14.823 9.016 ( -1.786 -0.454 3.390) 3.859 9.183 ( -1.370 -0.186 2.744) 3.073 9.560 ( 0.946 0.148 -3.006) 3.155 9.852 ( -2.796 0.024 17.573) 17.794 11.605 ( 1.177 -0.666 1.572) 2.074 11.990 ( -1.141 1.893 -0.890) 2.383 12.366 ( 3.550 -0.925 -7.394) 8.254 ======================= Grid point 16 (15/92) ======================= q-point: (-0.03 0.40 0.03) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 15.514 -0.000 8.642) 17.759 2.105 ( -2.917 0.000 17.944) 18.179 2.383 ( -4.273 0.000 11.437) 12.209 2.463 ( 6.250 0.000 6.397) 8.944 2.740 ( 4.264 -0.000 -4.462) 6.172 2.843 ( -4.566 0.000 -2.614) 5.261 2.993 ( 2.332 0.000 2.121) 3.152 3.082 ( -8.740 0.000 2.057) 8.979 3.211 ( -1.825 -0.000 -2.141) 2.813 3.322 ( 3.492 -0.000 -4.061) 5.356 3.578 ( 6.505 -0.000 -10.074) 11.991 3.911 ( -8.664 0.000 24.053) 25.566 4.006 ( 1.139 -0.000 -2.988) 3.198 4.500 ( -0.407 -0.000 -1.530) 1.584 4.712 ( -5.767 -0.000 -8.080) 9.927 4.886 ( -5.457 -0.000 -15.639) 16.564 5.106 ( 10.386 0.000 17.967) 20.753 5.366 ( 8.724 -0.000 -2.504) 9.076 5.406 ( -4.273 0.000 11.437) 12.209 6.135 ( 2.140 -0.000 1.373) 2.543 6.151 ( -4.296 0.000 -0.608) 4.339 6.360 ( -2.534 -0.000 -13.772) 14.003 6.674 ( -7.933 0.000 -1.917) 8.161 6.701 ( 0.281 -0.000 -7.765) 7.770 6.976 ( 10.531 -0.000 1.024) 10.581 7.081 ( -0.911 0.000 5.985) 6.054 7.351 ( -0.843 -0.000 -8.606) 8.647 7.379 ( -0.834 -0.000 -4.189) 4.271 8.962 ( -0.916 0.000 9.621) 9.664 9.226 ( -0.525 0.000 5.516) 5.541 9.261 ( -2.311 -0.000 -2.561) 3.450 9.383 ( 1.712 -0.000 -3.164) 3.597 10.831 ( -10.953 0.000 25.513) 27.765 11.603 ( 6.048 -0.000 -7.699) 9.791 11.845 ( 4.022 -0.000 -11.488) 12.172 11.930 ( -1.471 -0.000 -1.674) 2.228 ======================= Grid point 17 (16/92) ======================= q-point: (-0.04 -0.46 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( -12.651 0.000 1.929) 12.797 2.376 ( -6.582 0.000 4.452) 7.946 2.443 ( 3.156 -0.000 -12.971) 13.349 2.499 ( 4.905 -0.000 1.604) 5.160 2.762 ( -3.015 0.000 4.941) 5.788 2.819 ( 1.828 0.000 1.504) 2.367 2.971 ( -0.601 -0.000 -9.816) 9.834 3.033 ( 6.320 0.000 5.307) 8.253 3.141 ( -1.529 0.000 12.764) 12.855 3.288 ( 11.193 -0.000 -10.434) 15.302 3.661 ( -8.955 -0.000 -12.747) 15.579 3.880 ( 7.848 0.000 7.464) 10.830 4.399 ( 3.522 -0.000 -18.693) 19.022 4.425 ( 4.796 0.000 22.251) 22.762 4.493 ( -5.159 -0.000 -5.003) 7.187 4.649 ( 8.477 -0.000 4.474) 9.585 5.279 ( -7.445 0.000 5.690) 9.371 5.402 ( 2.619 -0.000 -10.295) 10.623 5.720 ( -9.053 -0.000 -16.393) 18.727 5.964 ( 11.611 0.000 19.252) 22.482 6.182 ( -2.944 -0.000 -3.048) 4.238 6.194 ( -2.183 0.000 0.879) 2.354 6.507 ( -10.791 0.000 8.917) 13.998 6.632 ( -0.601 0.000 2.119) 2.203 7.042 ( -5.757 -0.000 -5.251) 7.792 7.191 ( 6.935 -0.000 -2.347) 7.321 7.269 ( 0.341 -0.000 -1.892) 1.922 7.295 ( 2.235 0.000 3.245) 3.940 9.132 ( 0.264 -0.000 -6.528) 6.533 9.142 ( 1.084 0.000 7.610) 7.687 9.328 ( 0.165 0.000 3.355) 3.359 9.330 ( 0.293 -0.000 -4.365) 4.375 11.218 ( -3.761 0.000 24.364) 24.653 11.353 ( 8.694 -0.000 -23.935) 25.465 11.791 ( -6.583 0.000 -1.900) 6.851 11.887 ( 2.500 0.000 2.049) 3.232 ======================= Grid point 18 (17/92) ======================= q-point: (-0.04 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -1.772 4.568 -17.773) 18.436 1.936 ( -10.305 -0.459 -8.618) 13.442 2.141 ( 2.312 -0.986 -12.476) 12.726 2.280 ( -2.823 -1.707 -8.642) 9.251 2.612 ( -0.941 6.709 -12.694) 14.389 2.733 ( -1.521 3.394 -10.419) 11.063 3.004 ( -8.621 -1.867 1.716) 8.986 3.131 ( 4.286 -0.936 -1.536) 4.648 3.295 ( -1.385 -9.083 6.812) 11.438 3.493 ( -1.190 1.105 5.592) 5.823 3.666 ( 5.758 -10.338 -3.347) 12.297 3.769 ( 1.118 1.566 7.257) 7.507 4.037 ( 0.423 -0.565 1.489) 1.648 4.451 ( -6.351 -5.621 -12.885) 15.426 4.714 ( -4.390 2.056 -10.474) 11.541 4.861 ( 4.765 6.096 8.059) 11.172 5.144 ( 1.752 0.429 8.400) 8.591 5.322 ( 2.498 1.089 4.924) 5.628 5.388 ( -2.688 -0.076 0.291) 2.704 5.989 ( 0.208 2.718 -1.828) 3.282 6.269 ( -1.117 -2.766 -0.424) 3.013 6.555 ( 9.750 4.940 -2.972) 11.327 6.644 ( 3.266 -0.331 3.373) 4.706 6.812 ( 2.593 0.947 -2.720) 3.875 6.972 ( -8.759 1.651 6.547) 11.059 7.062 ( 3.139 -1.644 7.237) 8.058 7.454 ( 0.312 0.609 4.237) 4.292 7.594 ( -2.731 -0.999 11.592) 11.951 8.740 ( 0.606 -0.716 -12.038) 12.074 9.108 ( 1.389 0.307 -5.217) 5.408 9.247 ( 1.334 0.033 -2.991) 3.275 9.476 ( -1.012 -0.084 5.021) 5.123 10.302 ( 8.327 0.684 -24.034) 25.445 11.645 ( -2.964 -1.043 -2.006) 3.728 11.965 ( 0.243 -1.091 1.505) 1.875 12.138 ( -3.205 1.435 14.247) 14.673 ======================= Grid point 19 (18/92) ======================= q-point: (-0.04 0.04 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -5.191 -0.494 0.000) 5.214 1.671 ( -4.268 -1.630 0.000) 4.568 1.777 ( 0.065 3.551 -0.000) 3.552 1.972 ( -1.961 -1.347 0.000) 2.379 2.087 ( 1.016 1.009 -0.000) 1.432 2.469 ( -3.063 -6.708 0.000) 7.374 3.027 ( -8.435 3.752 -0.000) 9.232 3.348 ( 6.489 -6.953 0.000) 9.510 3.454 ( -2.190 -4.615 0.000) 5.108 3.675 ( -7.214 3.015 -0.000) 7.819 3.858 ( 5.083 -0.643 -0.000) 5.123 3.872 ( 10.177 -0.723 -0.000) 10.202 4.002 ( 8.001 -1.317 -0.000) 8.108 4.254 ( 1.276 0.328 -0.000) 1.318 4.424 ( -8.150 -14.029 0.000) 16.225 5.241 ( -8.372 0.725 0.000) 8.404 5.324 ( -6.758 0.772 0.000) 6.802 5.369 ( 3.430 5.235 -0.000) 6.259 5.449 ( 4.853 -0.464 -0.000) 4.875 5.870 ( -0.975 1.321 -0.000) 1.641 6.175 ( 6.461 8.635 -0.000) 10.785 6.238 ( 1.342 3.013 -0.000) 3.298 6.579 ( -4.635 7.843 -0.000) 9.110 6.719 ( 1.145 -1.946 0.000) 2.258 7.054 ( 1.932 -5.362 0.000) 5.700 7.547 ( -0.563 -0.915 0.000) 1.074 7.770 ( -4.229 -1.590 0.000) 4.518 7.938 ( 6.580 3.214 -0.000) 7.323 8.220 ( -0.952 -0.526 0.000) 1.088 8.967 ( 1.139 0.429 -0.000) 1.217 9.147 ( 0.366 0.375 -0.000) 0.524 9.627 ( -0.721 -0.467 0.000) 0.859 9.631 ( -0.505 -0.271 0.000) 0.573 11.583 ( 0.967 -1.245 0.000) 1.576 12.014 ( 0.093 1.335 -0.000) 1.338 12.446 ( -1.394 -1.396 0.000) 1.973 ======================= Grid point 20 (19/92) ======================= q-point: (-0.04 0.29 -0.71) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( -3.292 -1.623 16.435) 16.840 1.981 ( -2.666 -2.519 11.377) 11.954 2.130 ( -1.435 3.916 15.162) 15.726 2.286 ( -3.222 -1.273 8.294) 8.989 2.564 ( -4.651 -2.644 10.683) 11.948 2.796 ( -0.432 -6.175 -0.102) 6.191 3.053 ( 0.942 -1.642 9.341) 9.531 3.186 ( 6.842 -1.682 -5.533) 8.958 3.358 ( 3.334 4.373 -8.600) 10.208 3.522 ( 5.800 3.462 -2.091) 7.071 3.728 ( 6.994 5.061 0.093) 8.633 3.891 ( 10.564 -4.899 -4.958) 12.656 4.013 ( 3.034 -0.562 -1.801) 3.573 4.512 ( -0.531 4.463 7.700) 8.916 4.709 ( -7.059 -3.791 -12.562) 14.900 4.923 ( 8.092 -8.986 13.387) 18.040 5.087 ( -4.306 1.715 -1.969) 5.036 5.206 ( -2.037 3.281 -9.037) 9.828 5.519 ( 5.061 -5.225 1.357) 7.400 5.999 ( 1.260 5.301 3.216) 6.327 6.186 ( -9.129 -1.100 3.823) 9.958 6.338 ( -8.580 0.179 2.054) 8.824 6.455 ( -10.511 10.150 0.820) 14.635 6.864 ( 3.227 -0.556 -8.085) 8.723 6.935 ( -5.682 -1.092 -4.317) 7.218 7.188 ( 8.922 -2.584 -2.103) 9.524 7.465 ( 1.087 -1.191 -4.784) 5.048 7.612 ( -1.402 0.262 -11.485) 11.573 8.739 ( 0.423 0.793 12.048) 12.081 9.103 ( 0.997 -0.201 5.586) 5.677 9.221 ( -0.892 1.035 2.563) 2.904 9.495 ( 0.724 -0.664 -4.321) 4.431 10.222 ( 0.609 2.522 21.966) 22.119 11.709 ( 2.678 -2.147 3.029) 4.578 11.918 ( -3.645 3.063 -2.166) 5.230 12.193 ( 1.763 -3.135 -13.756) 14.219 ======================= Grid point 21 (20/92) ======================= q-point: (-0.04 0.42 -0.71) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 0.310 -6.521 11.827) 13.509 2.195 ( -1.960 -0.794 9.545) 9.776 2.326 ( -4.354 -6.766 1.245) 8.142 2.416 ( -7.423 0.408 12.881) 14.873 2.537 ( -4.962 -0.146 1.912) 5.320 2.793 ( 3.475 7.008 8.139) 11.288 3.084 ( 1.591 1.445 -3.590) 4.184 3.235 ( 0.317 -1.413 -5.080) 5.282 3.290 ( 6.750 1.302 -7.107) 9.888 3.638 ( 2.908 -2.912 -1.190) 4.284 3.861 ( 6.166 -2.417 -1.674) 6.831 4.054 ( 14.686 1.532 -3.424) 15.158 4.204 ( 6.059 7.387 0.610) 9.573 4.351 ( -5.835 -1.817 -2.347) 6.547 4.624 ( 7.360 -10.732 4.700) 13.837 4.966 ( -6.279 0.542 7.799) 10.027 5.017 ( 8.196 2.891 -11.835) 14.684 5.479 ( -0.359 -8.482 18.989) 20.801 5.601 ( 0.979 -6.808 -3.856) 7.885 5.916 ( -9.605 2.519 -4.459) 10.885 6.012 ( -9.811 2.882 0.213) 10.228 6.204 ( -5.439 8.223 -3.174) 10.357 6.340 ( -0.919 5.624 -6.908) 8.955 6.497 ( -4.076 6.551 5.243) 9.328 7.026 ( -1.909 -1.546 -0.760) 2.572 7.269 ( 1.252 -5.072 -3.296) 6.177 7.368 ( -0.630 0.706 -4.006) 4.116 7.400 ( 3.531 0.174 -4.026) 5.357 8.983 ( 0.756 0.125 9.943) 9.972 9.236 ( 0.447 2.323 -0.181) 2.373 9.251 ( 1.379 -0.681 4.513) 4.768 9.413 ( 0.065 -1.737 -4.571) 4.890 10.783 ( 5.809 6.156 22.703) 24.229 11.659 ( -8.813 -0.270 -3.014) 9.318 11.856 ( 4.399 -1.601 -3.187) 5.663 11.932 ( 1.305 -3.139 -12.313) 12.774 ======================= Grid point 22 (21/92) ======================= q-point: (-0.04 -0.33 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -11.769 -0.000 -13.642) 18.017 2.005 ( -11.553 -0.000 -18.964) 22.206 2.332 ( -5.341 0.000 -1.012) 5.436 2.446 ( 1.687 -0.000 -10.250) 10.388 2.625 ( -6.014 -0.000 -5.082) 7.874 2.913 ( -3.589 0.000 0.379) 3.609 2.974 ( 4.898 0.000 5.326) 7.236 3.205 ( -0.638 0.000 3.599) 3.655 3.330 ( 11.064 -0.000 -12.423) 16.636 3.332 ( 6.979 -0.000 -7.746) 10.426 3.619 ( 7.342 0.000 14.645) 16.383 3.792 ( -13.744 0.000 -5.077) 14.652 4.233 ( 14.731 -0.000 -18.265) 23.465 4.589 ( 6.322 -0.000 1.574) 6.516 4.776 ( -0.582 0.000 7.436) 7.459 4.956 ( -0.208 -0.000 -10.446) 10.448 5.043 ( 7.301 0.000 9.600) 12.061 5.194 ( -4.835 0.000 2.318) 5.362 5.494 ( 2.460 -0.000 -7.805) 8.183 6.056 ( -5.652 0.000 0.013) 5.652 6.121 ( -6.346 0.000 5.389) 8.326 6.442 ( 4.255 0.000 8.713) 9.697 6.601 ( -7.424 0.000 16.022) 17.659 6.703 ( -5.384 0.000 7.245) 9.027 6.812 ( -3.350 -0.000 -3.467) 4.821 7.140 ( 4.451 -0.000 -4.225) 6.137 7.386 ( 1.758 0.000 3.413) 3.839 7.403 ( 1.050 0.000 2.697) 2.894 8.998 ( 2.291 -0.000 -9.481) 9.754 9.243 ( 0.776 -0.000 -4.389) 4.457 9.306 ( 1.601 0.000 3.696) 4.028 9.347 ( -1.511 0.000 1.180) 1.917 11.128 ( 15.852 -0.000 -22.150) 27.238 11.488 ( -4.733 0.000 6.094) 7.716 11.755 ( -4.096 0.000 13.897) 14.488 11.918 ( -2.011 0.000 0.261) 2.028 ======================= Grid point 23 (22/92) ======================= q-point: (-0.04 -0.08 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -19.422 4.411 -14.723) 24.768 1.425 ( -18.939 -7.148 -8.691) 22.030 1.971 ( -9.855 -11.519 -10.182) 18.261 2.007 ( 2.730 5.495 -6.427) 8.885 2.274 ( 1.724 -1.701 -22.403) 22.534 2.535 ( 4.994 13.015 -5.742) 15.077 2.858 ( -6.386 1.444 0.029) 6.547 3.152 ( -4.777 -3.454 1.333) 6.044 3.328 ( -1.158 -11.898 -2.581) 12.229 3.455 ( -9.965 -12.794 1.123) 16.255 3.613 ( -6.531 -9.011 -0.784) 11.157 4.025 ( 2.903 -3.100 3.427) 5.457 4.110 ( 6.522 0.571 2.427) 6.982 4.234 ( 17.976 -0.588 -4.646) 18.575 4.559 ( 10.434 -0.705 -11.800) 15.767 4.956 ( -15.869 2.583 2.744) 16.310 5.168 ( -3.064 1.618 1.963) 3.983 5.419 ( 3.597 2.543 7.556) 8.747 5.674 ( 6.445 3.272 8.253) 10.971 5.953 ( 1.101 6.961 -3.973) 8.090 6.152 ( -6.331 0.703 -1.349) 6.511 6.520 ( -9.448 2.179 -0.388) 9.704 6.793 ( 0.651 1.266 -3.293) 3.587 6.819 ( 10.556 8.467 4.142) 14.152 6.999 ( 7.668 -4.467 1.214) 8.957 7.400 ( -1.554 1.796 10.151) 10.426 7.594 ( 2.276 -0.256 9.370) 9.646 7.741 ( -4.255 -0.637 13.724) 14.382 8.484 ( 1.178 -1.395 -14.685) 14.798 9.067 ( 2.683 0.475 -3.164) 4.175 9.216 ( 1.422 0.908 -2.473) 2.994 9.528 ( -2.017 -0.696 2.541) 3.319 9.979 ( 10.104 2.485 -28.471) 30.313 11.591 ( -0.853 0.971 0.005) 1.292 12.001 ( 0.315 -1.893 3.346) 3.858 12.272 ( -4.959 -1.086 6.926) 8.588 ======================= Grid point 24 (23/92) ======================= q-point: (-0.04 0.17 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -5.725 -11.563 11.702) 17.418 1.567 ( -12.439 -7.429 8.843) 16.974 1.878 ( -0.559 6.890 8.984) 11.336 2.065 ( 0.368 1.370 9.992) 10.092 2.333 ( 4.845 7.921 10.660) 14.137 2.451 ( -2.362 -15.920 11.659) 19.874 2.839 ( -7.639 -0.210 0.395) 7.652 3.251 ( -3.278 -6.629 -5.291) 9.093 3.514 ( -3.020 0.245 -5.124) 5.953 3.571 ( -0.225 -12.665 5.489) 13.805 3.926 ( 2.084 -9.627 -0.660) 9.872 4.078 ( 5.716 1.729 -0.891) 6.038 4.137 ( -5.185 -9.077 0.159) 10.455 4.269 ( 14.818 -5.282 0.789) 15.751 4.598 ( 11.171 -4.699 10.911) 16.307 4.896 ( -15.196 3.295 -5.340) 16.441 5.113 ( 0.298 4.459 -5.881) 7.386 5.355 ( 0.915 3.438 -4.546) 5.773 5.592 ( 4.064 4.379 -2.307) 6.404 5.860 ( -2.623 2.746 3.332) 5.052 6.128 ( -7.803 2.069 -0.214) 8.076 6.423 ( -9.923 11.348 0.595) 15.086 6.480 ( 9.571 16.665 1.190) 19.255 6.806 ( 4.889 0.742 3.898) 6.297 7.125 ( 5.942 -6.434 -5.384) 10.281 7.421 ( -2.756 -3.166 -8.952) 9.887 7.586 ( 1.688 1.055 -8.543) 8.771 7.748 ( -3.917 -0.018 -12.853) 13.437 8.494 ( 0.519 0.555 14.143) 14.163 9.054 ( 2.613 0.877 3.674) 4.593 9.192 ( 0.883 1.461 2.398) 2.943 9.545 ( -1.318 -1.005 -2.503) 3.002 9.920 ( 5.430 3.320 23.260) 24.115 11.608 ( -1.525 -2.987 1.040) 3.511 12.000 ( 1.148 2.243 -2.939) 3.871 12.323 ( -2.732 -4.096 -6.945) 8.513 ======================= Grid point 25 (24/92) ======================= q-point: (-0.05 0.30 -0.45) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 4.700 -16.773 13.187) 21.847 1.665 ( -4.432 -14.225 17.094) 22.676 2.099 ( -1.203 7.292 13.138) 15.074 2.170 ( -2.953 -0.204 4.826) 5.661 2.493 ( -0.926 -1.413 -1.421) 2.207 2.801 ( -7.846 -7.428 11.659) 15.896 2.863 ( 7.445 1.335 11.831) 14.042 3.167 ( -4.242 1.533 6.892) 8.237 3.433 ( 4.478 -3.377 1.533) 5.814 3.610 ( -1.390 -11.442 0.630) 11.543 3.930 ( 1.382 -13.777 0.126) 13.847 4.029 ( 1.280 -3.017 -4.770) 5.787 4.125 ( -1.133 -3.265 -0.084) 3.457 4.501 ( -13.594 2.753 -0.684) 13.887 4.772 ( 14.670 1.750 9.521) 17.576 4.888 ( 8.842 4.456 -5.269) 11.216 5.216 ( 7.716 5.063 0.435) 9.239 5.325 ( 5.776 -1.441 2.116) 6.318 5.482 ( -5.456 1.395 -5.016) 7.542 5.873 ( -2.340 8.750 0.008) 9.057 5.961 ( -3.001 -1.590 -0.688) 3.465 6.175 ( -14.532 5.931 2.812) 15.946 6.599 ( 0.976 9.940 -5.653) 11.477 6.803 ( 2.049 7.064 -19.630) 20.962 7.049 ( 4.873 -2.242 -0.601) 5.398 7.279 ( 0.242 -4.439 -5.002) 6.692 7.402 ( -4.729 0.157 -5.078) 6.941 7.502 ( 0.211 -1.137 -3.304) 3.501 8.774 ( 0.563 0.891 12.307) 12.352 9.182 ( 1.257 0.126 4.097) 4.287 9.260 ( 0.732 1.610 2.524) 3.082 9.447 ( -1.578 -1.854 -3.898) 4.596 10.693 ( 11.012 14.929 25.074) 31.191 11.524 ( -6.092 -0.967 -0.201) 6.171 11.946 ( 2.771 -2.985 -6.027) 7.274 12.081 ( -2.386 -5.892 -9.800) 11.682 ======================= Grid point 26 (25/92) ======================= q-point: (-0.05 -0.45 0.30) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( -0.821 -1.872 -12.076) 12.248 2.034 ( -5.472 -5.862 -5.528) 9.740 2.206 ( -3.839 2.105 -0.506) 4.408 2.422 ( -3.430 -8.084 3.731) 9.541 2.704 ( -1.757 4.849 8.080) 9.586 2.771 ( -2.513 3.452 -2.738) 5.072 3.091 ( 4.512 5.269 -9.585) 11.832 3.327 ( 6.461 -0.488 2.747) 7.038 3.431 ( 1.266 -0.840 7.144) 7.304 3.487 ( -1.707 -3.247 -2.899) 4.676 3.935 ( 0.736 9.350 -9.669) 13.470 3.961 ( 10.176 10.518 -9.880) 17.658 4.402 ( -2.542 -9.459 9.227) 13.456 4.516 ( 9.886 -11.875 3.548) 15.853 4.912 ( 2.118 2.127 1.289) 3.266 5.038 ( -3.133 -2.833 -6.786) 7.993 5.088 ( 10.984 4.208 -7.183) 13.782 5.227 ( 1.481 0.002 6.861) 7.019 5.682 ( -3.401 2.443 -3.960) 5.763 5.767 ( -7.328 4.149 4.898) 9.741 5.836 ( -4.656 -5.555 4.442) 8.501 6.049 ( -5.092 -2.691 4.894) 7.558 6.315 ( -1.453 -0.739 1.941) 2.535 6.572 ( -4.999 -3.848 4.046) 7.494 6.891 ( -0.209 10.943 -1.658) 11.070 7.211 ( 0.536 -4.389 -1.209) 4.584 7.388 ( 0.915 1.216 2.009) 2.520 7.422 ( 1.782 -0.484 -1.732) 2.532 9.164 ( 0.332 -0.094 4.892) 4.904 9.207 ( 0.717 -0.506 -3.610) 3.715 9.308 ( -0.497 0.340 -1.159) 1.306 9.346 ( 0.162 -0.186 0.077) 0.258 11.288 ( 2.807 4.828 13.526) 14.634 11.444 ( -4.885 -0.491 0.451) 4.930 11.731 ( 3.465 0.498 -9.386) 10.018 11.881 ( 1.189 -4.587 -2.439) 5.330 ======================= Grid point 27 (26/92) ======================= q-point: (-0.05 -0.20 0.05) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -4.457 -0.000 -22.165) 22.608 1.248 ( -15.230 -0.000 -23.055) 27.631 2.047 ( -4.660 -0.000 -24.103) 24.549 2.275 ( 1.906 -0.000 -8.664) 8.871 2.351 ( -8.761 0.000 -2.982) 9.255 2.759 ( -8.539 0.000 -2.935) 9.029 3.040 ( -6.941 -0.000 -9.739) 11.959 3.128 ( -1.127 -0.000 -2.071) 2.358 3.221 ( 2.096 0.000 7.761) 8.039 3.417 ( 5.413 -0.000 -20.220) 20.932 3.513 ( 15.078 -0.000 -3.606) 15.503 3.993 ( 5.802 0.000 6.909) 9.022 4.131 ( -1.337 0.000 1.976) 2.385 4.608 ( -17.991 0.000 -0.235) 17.993 4.799 ( 18.953 -0.000 -8.291) 20.687 5.049 ( 13.453 -0.000 -8.310) 15.813 5.183 ( 3.123 -0.000 -0.993) 3.278 5.359 ( 3.210 0.000 5.519) 6.385 5.527 ( -0.398 0.000 11.931) 11.938 5.880 ( -12.391 0.000 0.626) 12.406 6.100 ( -5.698 0.000 3.200) 6.535 6.572 ( 2.153 -0.000 -0.442) 2.198 6.610 ( -3.581 0.000 0.426) 3.607 6.870 ( -0.212 0.000 4.763) 4.768 6.909 ( -1.592 0.000 25.137) 25.188 7.250 ( 5.532 -0.000 1.048) 5.630 7.432 ( -2.948 0.000 1.667) 3.387 7.461 ( -2.311 0.000 5.198) 5.688 8.812 ( 1.830 -0.000 -13.057) 13.184 9.185 ( 1.115 -0.000 -3.409) 3.587 9.291 ( 0.395 -0.000 -2.404) 2.436 9.407 ( -1.793 0.000 3.855) 4.251 11.087 ( 22.400 -0.000 -20.328) 30.249 11.527 ( -0.982 0.000 6.232) 6.309 11.835 ( -5.897 0.000 -0.113) 5.899 11.967 ( -3.332 0.000 11.485) 11.959 ======================= Grid point 28 (27/92) ======================= q-point: (-0.05 0.05 -0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( -6.323 -21.119 0.000) 22.045 0.829 ( -24.515 -13.245 0.000) 27.864 1.408 ( -23.724 -37.668 0.000) 44.517 1.978 ( 1.786 2.755 -0.000) 3.283 1.998 ( 1.884 9.769 -0.000) 9.949 2.479 ( -7.642 3.482 -0.000) 8.397 2.715 ( -6.526 5.505 -0.000) 8.537 3.096 ( -3.481 -10.514 0.000) 11.075 3.128 ( -2.864 -7.250 0.000) 7.795 3.522 ( -2.965 0.121 0.000) 2.968 3.523 ( 12.478 -16.079 0.000) 20.353 4.170 ( 1.257 -5.419 0.000) 5.562 4.202 ( 3.456 0.599 -0.000) 3.507 4.399 ( 3.698 -0.176 -0.000) 3.702 4.609 ( -13.101 3.467 0.000) 13.552 4.887 ( 24.293 -3.589 -0.000) 24.556 5.064 ( -4.607 0.790 0.000) 4.674 5.572 ( 1.241 0.039 -0.000) 1.242 5.880 ( -6.149 -0.217 0.000) 6.153 5.881 ( -0.780 4.083 -0.000) 4.156 6.011 ( 0.200 9.464 -0.000) 9.466 6.337 ( -2.940 8.406 -0.000) 8.906 6.806 ( 3.246 -0.892 -0.000) 3.366 7.038 ( 1.950 -1.249 0.000) 2.316 7.246 ( 10.008 -10.474 0.000) 14.487 7.481 ( 3.300 14.164 -0.000) 14.543 7.690 ( -1.646 6.732 -0.000) 6.930 8.118 ( -1.634 -1.227 0.000) 2.043 8.191 ( -0.075 -0.206 0.000) 0.220 9.080 ( 1.869 1.118 -0.000) 2.178 9.205 ( 1.160 1.023 -0.000) 1.546 9.516 ( -2.356 -2.277 0.000) 3.277 9.565 ( -1.364 -0.945 0.000) 1.659 11.515 ( -8.512 5.686 -0.000) 10.237 12.128 ( 4.880 -1.825 0.000) 5.210 12.259 ( -1.233 -4.914 0.000) 5.066 ======================= Grid point 29 (28/92) ======================= q-point: (-0.06 0.19 -0.19) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -0.000 -20.242 18.335) 27.311 0.915 ( -0.000 -21.928 20.677) 30.140 1.392 ( -0.000 -30.881 32.960) 45.166 2.069 ( 0.000 9.760 5.109) 11.016 2.317 ( -0.000 -9.521 0.789) 9.554 2.469 ( 0.000 14.356 7.037) 15.988 2.862 ( 0.000 15.300 22.800) 27.457 2.987 ( -0.000 -5.790 -3.534) 6.783 3.189 ( -0.000 -11.054 5.155) 12.197 3.447 ( -0.000 -2.280 -3.889) 4.508 3.854 ( -0.000 -10.045 -2.151) 10.273 4.003 ( 0.000 -2.792 6.800) 7.351 4.198 ( -0.000 1.095 -3.642) 3.803 4.399 ( -0.000 3.833 -7.019) 7.998 4.697 ( 0.000 5.309 12.612) 13.684 5.079 ( 0.000 1.879 4.969) 5.312 5.265 ( -0.000 -4.923 2.034) 5.327 5.515 ( -0.000 1.047 -7.038) 7.116 5.693 ( -0.000 -3.099 2.091) 3.738 5.751 ( -0.000 5.008 -10.346) 11.494 6.050 ( 0.000 3.905 -0.167) 3.908 6.293 ( 0.000 15.482 -6.481) 16.784 6.838 ( 0.000 6.431 -0.645) 6.464 6.969 ( -0.000 -15.095 -4.060) 15.631 7.292 ( 0.000 6.105 -1.506) 6.288 7.354 ( -0.000 -7.205 -6.536) 9.728 7.536 ( -0.000 -1.478 -19.126) 19.183 7.545 ( -0.000 -0.699 -10.451) 10.474 8.496 ( 0.000 1.284 17.615) 17.661 9.135 ( 0.000 0.400 2.429) 2.462 9.240 ( 0.000 1.088 1.939) 2.223 9.455 ( -0.000 -1.700 -2.071) 2.679 10.713 ( 0.000 41.821 42.860) 59.883 11.341 ( -0.000 -4.391 2.533) 5.069 12.094 ( -0.000 -11.676 -14.195) 18.380 12.107 ( -0.000 -0.494 -5.104) 5.128 ======================= Grid point 30 (29/92) ======================= q-point: (-0.06 0.44 -0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( -0.000 -12.813 10.721) 16.706 1.888 ( -0.000 -12.066 7.319) 14.113 2.199 ( 0.000 6.278 1.749) 6.517 2.324 ( -0.000 0.400 -2.452) 2.484 2.450 ( 0.000 1.319 12.253) 12.324 2.923 ( 0.000 1.091 3.069) 3.257 3.131 ( -0.000 -3.966 2.869) 4.894 3.177 ( 0.000 -6.915 9.316) 11.601 3.558 ( -0.000 -5.348 -6.537) 8.446 3.664 ( 0.000 9.136 -4.610) 10.233 3.990 ( -0.000 -1.852 1.248) 2.233 4.043 ( -0.000 -8.973 1.286) 9.064 4.132 ( 0.000 -0.237 20.058) 20.059 4.390 ( -0.000 -6.259 5.450) 8.299 4.856 ( -0.000 6.130 -8.140) 10.190 5.135 ( 0.000 6.748 4.807) 8.285 5.164 ( -0.000 0.576 -10.653) 10.669 5.413 ( 0.000 1.748 13.450) 13.563 5.523 ( -0.000 -5.734 -0.563) 5.762 5.808 ( -0.000 0.341 -12.076) 12.081 5.902 ( 0.000 13.740 -0.322) 13.744 6.082 ( 0.000 -8.443 10.551) 13.513 6.186 ( -0.000 5.309 -20.182) 20.869 6.561 ( -0.000 4.573 -9.885) 10.892 7.109 ( -0.000 -8.247 -0.953) 8.302 7.149 ( 0.000 7.852 -3.596) 8.637 7.371 ( 0.000 0.916 2.396) 2.565 7.464 ( -0.000 -1.488 -1.663) 2.231 9.010 ( 0.000 1.426 9.457) 9.564 9.258 ( -0.000 -0.873 0.921) 1.269 9.321 ( 0.000 1.404 1.686) 2.193 9.338 ( -0.000 -1.702 -3.243) 3.662 11.212 ( 0.000 11.350 13.082) 17.320 11.434 ( 0.000 3.435 -0.584) 3.485 11.854 ( -0.000 -4.515 -6.047) 7.546 11.880 ( -0.000 -6.891 -5.911) 9.079 ======================= Grid point 31 (30/92) ======================= q-point: (-0.06 -0.31 0.31) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( -0.000 3.543 -19.029) 19.357 1.703 ( -0.000 6.921 -14.485) 16.053 2.302 ( 0.000 0.724 3.616) 3.688 2.322 ( -0.000 -5.696 -4.204) 7.079 2.503 ( -0.000 -1.187 -12.891) 12.946 2.909 ( -0.000 2.022 -11.533) 11.709 3.012 ( 0.000 6.212 5.262) 8.141 3.058 ( -0.000 2.119 -8.552) 8.810 3.397 ( 0.000 11.099 -2.596) 11.399 3.816 ( 0.000 0.199 7.570) 7.573 3.911 ( -0.000 -2.211 -6.040) 6.431 3.973 ( 0.000 0.577 3.463) 3.511 4.126 ( -0.000 1.191 -22.887) 22.918 4.346 ( -0.000 -0.864 -6.194) 6.254 5.000 ( 0.000 -7.968 10.200) 12.943 5.163 ( 0.000 0.354 14.123) 14.127 5.237 ( -0.000 -3.610 -6.597) 7.520 5.424 ( 0.000 4.176 -3.948) 5.747 5.463 ( -0.000 -3.375 -10.257) 10.798 5.808 ( 0.000 0.178 16.476) 16.477 5.864 ( 0.000 10.372 -5.763) 11.865 6.238 ( -0.000 -17.857 -2.012) 17.970 6.248 ( 0.000 -1.607 24.987) 25.039 6.674 ( 0.000 -5.789 8.709) 10.458 6.898 ( 0.000 13.963 0.658) 13.979 7.265 ( -0.000 -4.421 3.551) 5.671 7.383 ( -0.000 -0.382 -2.845) 2.870 7.431 ( 0.000 1.947 0.977) 2.178 9.047 ( -0.000 -2.019 -9.595) 9.805 9.249 ( -0.000 0.088 -0.971) 0.975 9.308 ( 0.000 1.274 3.751) 3.961 9.337 ( -0.000 -0.328 -1.585) 1.619 11.359 ( -0.000 -3.322 -0.481) 3.357 11.508 ( -0.000 -4.236 -2.336) 4.837 11.747 ( 0.000 6.696 8.397) 10.740 11.824 ( -0.000 -1.610 -2.417) 2.904 ======================= Grid point 32 (31/92) ======================= q-point: (-0.06 -0.06 0.06) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -0.000 -0.000 -25.631) 25.631 0.662 ( -0.000 -0.000 -30.019) 30.019 1.070 ( -0.000 -0.000 -49.070) 49.070 2.176 ( -0.000 -0.000 -3.292) 3.292 2.216 ( -0.000 -0.000 -1.281) 1.281 2.618 ( 0.000 0.000 2.341) 2.341 2.936 ( -0.000 -0.000 -0.667) 0.667 3.062 ( -0.000 -0.000 -1.740) 1.740 3.157 ( -0.000 -0.000 -12.433) 12.433 3.406 ( 0.000 0.000 6.912) 6.912 3.717 ( -0.000 -0.000 -1.162) 1.162 3.985 ( -0.000 -0.000 -7.608) 7.608 4.208 ( 0.000 0.000 3.477) 3.477 4.436 ( 0.000 0.000 6.725) 6.725 4.792 ( -0.000 -0.000 -8.865) 8.865 5.093 ( -0.000 -0.000 -6.396) 6.396 5.216 ( -0.000 -0.000 -1.830) 1.830 5.520 ( 0.000 0.000 5.718) 5.718 5.655 ( 0.000 0.000 0.175) 0.175 5.799 ( 0.000 0.000 10.813) 10.813 6.085 ( 0.000 0.000 1.251) 1.251 6.549 ( -0.000 -0.000 -2.648) 2.648 6.616 ( 0.000 0.000 1.638) 1.638 6.902 ( -0.000 -0.000 -0.023) 0.023 7.281 ( -0.000 -0.000 -1.310) 1.310 7.355 ( -0.000 -0.000 -1.192) 1.192 7.518 ( 0.000 0.000 22.739) 22.739 7.538 ( 0.000 0.000 10.182) 10.182 8.511 ( -0.000 -0.000 -18.029) 18.029 9.138 ( -0.000 -0.000 -2.309) 2.309 9.251 ( -0.000 -0.000 -1.743) 1.743 9.438 ( 0.000 0.000 1.852) 1.852 11.297 ( -0.000 -0.000 -3.646) 3.646 11.597 ( -0.000 -0.000 -4.649) 4.649 11.664 ( 0.000 0.000 5.596) 5.596 12.102 ( 0.000 0.000 5.613) 5.613 ======================= Grid point 33 (32/92) ======================= q-point: (-0.07 0.07 0.07) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 25.835 0.000 -0.000) 25.835 0.687 ( 30.759 0.000 -0.000) 30.759 0.823 ( 38.305 0.000 -0.000) 38.305 2.001 ( -2.438 -0.000 0.000) 2.438 2.110 ( -3.244 -0.000 0.000) 3.244 2.574 ( 6.135 0.000 -0.000) 6.135 2.810 ( 13.343 0.000 -0.000) 13.343 2.981 ( 4.667 0.000 -0.000) 4.667 3.050 ( -1.765 -0.000 0.000) 1.765 3.323 ( -18.816 -0.000 0.000) 18.816 3.523 ( 3.601 0.000 -0.000) 3.601 4.086 ( 2.460 0.000 -0.000) 2.460 4.208 ( -3.685 -0.000 0.000) 3.685 4.398 ( -3.508 -0.000 0.000) 3.508 4.643 ( 13.623 0.000 -0.000) 13.623 4.852 ( -24.417 -0.000 0.000) 24.417 5.071 ( 4.643 0.000 -0.000) 4.643 5.573 ( -1.206 -0.000 0.000) 1.206 5.874 ( 10.588 0.000 -0.000) 10.588 5.922 ( 0.216 0.000 -0.000) 0.216 6.106 ( 0.527 0.000 -0.000) 0.527 6.521 ( 0.698 0.000 -0.000) 0.698 6.602 ( -1.032 -0.000 0.000) 1.032 7.005 ( 3.434 0.000 -0.000) 3.434 7.161 ( -9.222 -0.000 0.000) 9.222 7.592 ( 0.778 0.000 -0.000) 0.778 7.975 ( -10.042 -0.000 0.000) 10.042 8.052 ( -1.125 -0.000 0.000) 1.125 8.106 ( 1.717 0.000 -0.000) 1.717 9.091 ( -1.880 -0.000 0.000) 1.880 9.215 ( -1.411 -0.000 0.000) 1.411 9.493 ( 2.917 0.000 -0.000) 2.917 9.556 ( 1.556 0.000 -0.000) 1.556 11.693 ( -2.754 -0.000 0.000) 2.754 12.021 ( -0.346 -0.000 0.000) 0.346 12.214 ( 4.711 0.000 -0.000) 4.711 ======================= Grid point 34 (33/92) ======================= q-point: (-0.07 0.32 -0.18) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 2.966 -5.921 21.103) 22.117 1.411 ( 9.381 -11.772 18.913) 24.172 2.117 ( 3.264 -4.905 15.486) 16.569 2.231 ( -0.828 4.704 11.370) 12.333 2.413 ( 7.290 -5.634 2.118) 9.453 2.704 ( 6.579 1.940 6.968) 9.778 2.952 ( 0.553 4.377 6.727) 8.045 3.209 ( 1.108 1.665 2.605) 3.284 3.326 ( -1.065 -11.972 2.197) 12.218 3.416 ( -0.400 -2.545 13.027) 13.279 3.636 ( -10.266 -12.413 3.707) 16.529 4.004 ( -5.260 -1.033 -7.562) 9.269 4.122 ( 1.532 0.777 -1.920) 2.576 4.571 ( 17.337 3.568 0.023) 17.701 4.793 ( -17.308 0.675 9.009) 19.524 4.985 ( -11.016 5.208 2.749) 12.491 5.219 ( -6.486 -2.822 3.284) 7.798 5.337 ( -2.855 2.113 -4.219) 5.515 5.519 ( 1.575 1.268 -10.703) 10.893 5.909 ( 9.452 -2.760 -0.050) 9.847 6.048 ( 2.041 6.615 -1.640) 7.114 6.310 ( 8.236 10.704 -0.283) 13.509 6.783 ( 0.118 7.848 -6.575) 10.239 6.862 ( -2.311 -4.232 -12.745) 13.627 6.932 ( 0.887 -6.725 -10.978) 12.905 7.242 ( -5.090 0.419 -1.266) 5.261 7.413 ( 3.855 1.083 -3.174) 5.110 7.479 ( 1.238 -1.245 -4.023) 4.390 8.798 ( -1.317 1.300 12.761) 12.895 9.184 ( -1.151 0.065 3.551) 3.734 9.283 ( -0.494 0.808 2.482) 2.657 9.418 ( 1.739 -1.146 -3.921) 4.440 10.966 ( -18.578 11.976 22.066) 31.233 11.517 ( 4.406 0.420 -0.547) 4.460 11.876 ( 1.675 -3.802 -5.403) 6.816 11.993 ( 3.023 -2.919 -10.278) 11.104 ======================= Grid point 35 (34/92) ======================= q-point: (-0.07 -0.43 0.57) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 2.874 0.625 -8.181) 8.693 1.951 ( 2.874 -0.625 8.181) 8.693 2.285 ( 4.452 -0.676 -3.840) 5.918 2.285 ( 4.452 0.676 3.840) 5.918 2.776 ( 1.687 -1.755 -13.863) 14.075 2.776 ( 1.687 1.755 13.863) 14.075 3.235 ( -4.736 6.587 -10.586) 13.337 3.235 ( -4.736 -6.587 10.586) 13.337 3.440 ( -2.832 -0.258 -12.014) 12.346 3.440 ( -2.832 0.258 12.014) 12.346 4.132 ( 7.917 -3.555 -0.235) 8.682 4.132 ( 7.917 3.555 0.235) 8.682 4.268 ( -14.275 -1.910 -9.443) 17.222 4.268 ( -14.275 1.910 9.443) 17.222 4.970 ( -5.128 -1.459 -3.017) 6.126 4.970 ( -5.128 1.459 3.017) 6.126 5.181 ( 0.525 3.034 -12.428) 12.804 5.181 ( 0.525 -3.034 12.428) 12.804 5.746 ( 2.947 0.531 -10.253) 10.681 5.746 ( 2.947 -0.531 10.253) 10.681 5.894 ( 2.773 -6.609 -4.845) 8.651 5.894 ( 2.773 6.609 4.845) 8.651 6.437 ( 7.439 -5.042 -6.388) 11.025 6.437 ( 7.439 5.042 6.388) 11.025 7.088 ( -1.277 -8.123 -1.642) 8.385 7.088 ( -1.277 8.123 1.642) 8.385 7.409 ( -1.497 -0.796 -2.069) 2.675 7.409 ( -1.497 0.796 2.069) 2.675 9.180 ( 0.139 -1.158 -6.912) 7.009 9.180 ( 0.139 1.158 6.912) 7.009 9.330 ( -0.395 -0.805 -1.117) 1.432 9.330 ( -0.395 0.805 1.117) 1.432 11.391 ( -0.586 -4.620 -9.495) 10.576 11.391 ( -0.586 4.620 9.495) 10.576 11.782 ( -0.746 -4.804 0.411) 4.879 11.782 ( -0.746 4.804 -0.411) 4.879 ======================= Grid point 39 (35/92) ======================= q-point: (-0.08 0.21 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 16.304 0.000 14.664) 21.928 1.304 ( 27.846 -0.000 5.168) 28.321 1.807 ( 17.143 0.000 16.360) 23.696 2.067 ( -4.474 0.000 4.938) 6.664 2.274 ( -3.717 0.000 22.932) 23.232 2.744 ( 8.233 -0.000 -0.449) 8.245 2.850 ( -14.296 0.000 4.580) 15.012 3.120 ( 10.027 -0.000 0.244) 10.030 3.174 ( -0.290 -0.000 -1.068) 1.107 3.254 ( 15.720 -0.000 8.323) 17.787 3.574 ( 5.514 -0.000 -5.063) 7.486 3.994 ( -4.781 0.000 -3.524) 5.939 4.113 ( -7.004 0.000 -2.412) 7.408 4.229 ( -16.925 0.000 5.816) 17.897 4.555 ( -10.188 0.000 12.315) 15.983 4.982 ( 15.943 -0.000 -1.820) 16.046 5.183 ( 4.144 -0.000 -1.240) 4.326 5.443 ( -3.586 -0.000 -7.058) 7.917 5.703 ( -6.345 -0.000 -11.770) 13.372 6.053 ( 2.048 0.000 3.066) 3.687 6.152 ( -0.058 0.000 3.862) 3.862 6.556 ( 1.264 -0.000 0.215) 1.282 6.699 ( 7.454 -0.000 1.548) 7.613 6.926 ( -11.725 0.000 0.999) 11.768 6.990 ( -0.282 -0.000 -5.434) 5.442 7.444 ( -3.208 -0.000 -14.391) 14.744 7.584 ( -3.036 -0.000 -7.969) 8.527 7.732 ( 4.772 -0.000 -12.729) 13.594 8.464 ( -1.474 0.000 16.182) 16.249 9.071 ( -2.617 0.000 2.928) 3.927 9.224 ( -1.657 0.000 2.456) 2.963 9.521 ( 2.320 -0.000 -2.531) 3.433 10.004 ( -12.675 0.000 30.402) 32.939 11.611 ( -1.090 -0.000 -1.708) 2.026 11.971 ( 1.172 -0.000 -2.609) 2.860 12.266 ( 5.878 -0.000 -6.802) 8.990 ======================= Grid point 40 (36/92) ======================= q-point: (-0.08 0.46 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 10.705 0.967 15.243) 18.651 2.007 ( 9.858 -1.995 15.714) 18.658 2.304 ( 4.756 2.642 -0.774) 5.495 2.464 ( -0.739 -1.813 10.313) 10.497 2.601 ( 4.876 4.219 3.542) 7.357 2.895 ( 2.974 -4.710 3.566) 6.614 3.085 ( 2.180 -5.233 -10.159) 11.634 3.130 ( -7.719 9.400 13.517) 18.184 3.335 ( -3.660 -8.432 -4.200) 10.106 3.442 ( -8.561 -3.760 7.938) 12.266 3.608 ( -7.835 -1.184 -9.151) 12.105 3.914 ( 8.262 -9.949 1.526) 13.022 4.239 ( -12.473 -1.619 16.215) 20.521 4.542 ( -6.819 5.209 -2.987) 9.086 4.651 ( 1.026 10.567 -5.511) 11.961 4.978 ( -1.147 -0.653 1.650) 2.113 5.059 ( -3.529 -1.226 -2.414) 4.448 5.235 ( 2.168 -4.181 0.270) 4.717 5.493 ( -2.562 0.030 7.628) 8.047 5.978 ( 1.958 5.367 -1.438) 5.891 6.112 ( 8.762 1.446 -3.974) 9.729 6.438 ( 7.263 3.819 -9.974) 12.916 6.545 ( 6.022 -0.857 -12.359) 13.774 6.704 ( -1.143 5.656 -2.399) 6.249 6.909 ( 3.059 -10.051 -0.205) 10.508 7.113 ( -4.666 2.354 3.004) 6.027 7.380 ( -0.815 0.415 -3.718) 3.828 7.405 ( -1.916 -0.052 -2.713) 3.322 8.996 ( -1.722 0.243 9.850) 10.002 9.240 ( -0.890 0.246 3.961) 4.068 9.320 ( -1.365 -0.373 0.543) 1.516 9.335 ( 1.152 0.175 -5.203) 5.332 11.067 ( -13.354 5.902 21.424) 25.926 11.541 ( 3.909 -4.846 -5.922) 8.593 11.774 ( 2.507 -1.814 -11.641) 12.046 11.898 ( 2.304 1.679 -1.579) 3.259 ======================= Grid point 41 (37/92) ======================= q-point: (-0.08 -0.29 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 6.118 2.475 -15.015) 16.402 2.107 ( 5.715 7.633 -13.066) 16.175 2.256 ( 5.365 -1.448 2.723) 6.188 2.484 ( 2.519 -3.297 -15.736) 16.274 2.522 ( 4.802 0.194 2.331) 5.342 2.929 ( -3.878 -7.733 -10.837) 13.867 3.054 ( 0.940 6.186 -3.511) 7.174 3.165 ( -0.833 2.815 8.178) 8.690 3.365 ( -4.007 -3.646 5.352) 7.616 3.543 ( -6.532 5.690 1.112) 8.733 3.736 ( -6.426 10.362 -2.723) 12.493 4.049 ( -10.059 3.120 0.055) 10.532 4.335 ( 6.652 0.394 3.952) 7.748 4.412 ( -20.857 0.646 -6.618) 21.891 4.451 ( 7.224 -9.023 4.394) 12.365 4.976 ( 2.676 -0.560 -1.313) 3.033 5.063 ( -5.677 -1.180 3.606) 6.828 5.341 ( -0.808 6.567 -9.150) 11.292 5.508 ( -0.994 2.405 -5.137) 5.758 5.917 ( 5.486 -0.649 1.786) 5.806 6.071 ( 9.630 -2.660 2.497) 10.298 6.353 ( 8.924 -4.969 19.143) 21.698 6.477 ( 4.531 -9.264 -2.828) 10.693 6.612 ( 0.570 -3.695 -0.232) 3.746 7.014 ( -1.171 -0.244 -2.607) 2.869 7.144 ( -1.874 7.199 3.723) 8.319 7.375 ( 0.258 -0.186 4.020) 4.032 7.404 ( -3.006 -0.179 3.145) 4.354 8.989 ( -0.818 -0.464 -10.209) 10.252 9.240 ( -1.162 0.357 -3.788) 3.978 9.286 ( -0.063 -2.631 -0.417) 2.664 9.371 ( -0.387 2.483 4.947) 5.549 10.927 ( -9.279 -8.226 -21.589) 24.897 11.630 ( 5.455 3.412 4.721) 7.981 11.816 ( -1.005 2.427 6.550) 7.057 11.884 ( 1.128 0.981 7.107) 7.263 ======================= Grid point 42 (38/92) ======================= q-point: (-0.09 -0.16 0.59) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 4.760 -1.592 -16.592) 17.334 1.948 ( 3.897 0.992 -10.008) 10.785 2.164 ( 2.264 0.699 -15.131) 15.315 2.281 ( 0.714 -1.043 -8.470) 8.563 2.539 ( 3.061 -0.736 -10.018) 10.501 2.717 ( -0.662 1.699 -8.993) 9.176 3.026 ( 4.662 1.309 -5.802) 7.558 3.149 ( -4.832 1.420 1.619) 5.290 3.436 ( 1.550 -4.038 8.836) 9.838 3.474 ( -3.142 7.980 8.033) 11.751 3.754 ( -12.099 1.014 -1.851) 12.281 3.844 ( 2.006 3.801 3.664) 5.648 4.034 ( -8.049 -1.057 1.655) 8.285 4.544 ( 7.851 2.378 -4.115) 9.178 4.671 ( 3.577 -1.279 4.576) 5.947 4.787 ( -4.857 1.763 -9.208) 10.559 5.126 ( 0.225 -1.539 5.625) 5.836 5.273 ( 3.847 -3.671 5.148) 7.401 5.424 ( -4.160 3.836 0.585) 5.689 6.032 ( 5.576 5.206 -3.606) 8.438 6.225 ( -1.545 -7.671 -0.771) 7.863 6.384 ( -0.731 -6.118 -3.536) 7.104 6.645 ( 5.892 -6.499 -1.555) 8.910 6.824 ( -6.625 3.244 -3.789) 8.293 6.933 ( 7.353 -1.390 15.154) 16.902 7.122 ( -5.496 3.973 3.265) 7.527 7.449 ( -0.988 0.276 4.800) 4.909 7.610 ( 2.194 0.521 11.296) 11.519 8.749 ( -0.272 -0.016 -11.571) 11.575 9.103 ( -1.285 -0.183 -5.348) 5.504 9.240 ( -0.171 -0.748 -3.173) 3.264 9.482 ( 0.080 0.584 5.005) 5.040 10.273 ( -4.372 -2.347 -23.063) 23.591 11.671 ( 0.484 1.721 -3.478) 3.911 11.970 ( 1.847 -1.494 2.204) 3.241 12.135 ( 0.211 1.906 14.554) 14.680 ======================= Grid point 43 (39/92) ======================= q-point: (-0.09 0.09 0.34) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 3.379 -1.742 0.000) 3.802 1.629 ( 6.356 2.010 -0.000) 6.667 1.857 ( -4.143 -3.859 0.000) 5.662 1.947 ( 2.874 1.065 -0.000) 3.065 2.173 ( 6.608 -3.541 0.000) 7.497 2.475 ( 8.621 -10.176 0.000) 13.336 3.047 ( 3.805 2.192 -0.000) 4.391 3.258 ( 3.099 4.125 -0.000) 5.159 3.359 ( 7.706 4.487 -0.000) 8.917 3.627 ( -1.303 17.928 -0.000) 17.975 3.737 ( 6.683 -2.871 0.000) 7.274 3.864 ( -11.009 0.203 0.000) 11.010 3.982 ( -3.974 0.515 0.000) 4.007 4.210 ( 15.257 7.830 -0.000) 17.149 4.252 ( -1.912 0.374 0.000) 1.948 5.268 ( 8.337 -1.501 -0.000) 8.471 5.340 ( 6.551 -0.774 -0.000) 6.596 5.445 ( -5.028 -0.028 0.000) 5.028 5.546 ( -9.987 -12.136 0.000) 15.717 5.888 ( -1.192 -0.587 0.000) 1.329 6.137 ( -3.079 6.051 -0.000) 6.789 6.451 ( -14.643 -7.601 0.000) 16.498 6.670 ( -8.482 -2.002 0.000) 8.715 6.722 ( 0.698 -4.009 0.000) 4.069 7.001 ( 7.072 -0.841 -0.000) 7.121 7.540 ( 1.770 -0.353 -0.000) 1.805 7.693 ( 0.556 6.018 -0.000) 6.043 7.962 ( -5.785 0.406 0.000) 5.800 8.211 ( 1.743 0.394 -0.000) 1.787 8.978 ( -1.767 -0.602 0.000) 1.867 9.149 ( -0.978 0.107 0.000) 0.984 9.620 ( 1.508 0.310 -0.000) 1.540 9.628 ( 0.949 0.100 -0.000) 0.954 11.587 ( 0.508 -1.291 0.000) 1.387 12.000 ( -1.886 2.136 -0.000) 2.849 12.443 ( 3.603 -0.727 -0.000) 3.676 ======================= Grid point 44 (40/92) ======================= q-point: (-0.09 0.34 0.09) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( -2.535 0.000 18.654) 18.825 1.931 ( 15.698 -0.000 7.869) 17.560 2.133 ( -5.491 0.000 11.115) 12.397 2.252 ( 5.312 0.000 9.002) 10.453 2.694 ( -3.161 0.000 20.718) 20.958 2.861 ( 4.871 -0.000 2.360) 5.412 2.899 ( 11.124 -0.000 -6.378) 12.823 3.115 ( -4.580 0.000 2.791) 5.363 3.206 ( 4.007 -0.000 -6.268) 7.439 3.510 ( -11.746 0.000 11.466) 16.415 3.528 ( 5.457 -0.000 -10.406) 11.750 3.814 ( 2.208 -0.000 -9.447) 9.701 4.017 ( 5.060 -0.000 0.801) 5.124 4.390 ( 0.817 0.000 14.667) 14.690 4.735 ( 5.532 0.000 15.173) 16.151 4.925 ( -4.325 -0.000 -12.774) 13.486 5.147 ( -2.341 -0.000 -9.022) 9.321 5.329 ( -8.883 0.000 -4.416) 9.920 5.391 ( 9.330 -0.000 -0.367) 9.337 6.111 ( -0.313 0.000 1.700) 1.728 6.152 ( -4.468 0.000 0.527) 4.499 6.534 ( -5.307 0.000 -1.308) 5.466 6.711 ( -10.551 0.000 -1.469) 10.653 6.817 ( -0.593 -0.000 -0.494) 0.772 6.983 ( 10.978 -0.000 -1.421) 11.069 7.054 ( -4.343 -0.000 -8.975) 9.971 7.462 ( 0.255 -0.000 -3.767) 3.776 7.582 ( 2.826 -0.000 -11.990) 12.318 8.732 ( -0.894 0.000 12.555) 12.587 9.111 ( -1.327 0.000 5.206) 5.373 9.246 ( -1.839 0.000 2.635) 3.213 9.476 ( 1.393 -0.000 -4.787) 4.986 10.306 ( -9.958 0.000 24.431) 26.382 11.634 ( 4.081 -0.000 0.765) 4.153 11.954 ( -0.958 -0.000 -0.741) 1.211 12.156 ( 4.159 -0.000 -14.001) 14.605 ======================= Grid point 45 (41/92) ======================= q-point: (-0.09 0.59 -0.16) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( 11.868 -0.083 -4.491) 12.690 2.324 ( 6.763 4.131 2.338) 8.263 2.428 ( -1.438 1.237 11.508) 11.663 2.461 ( -3.253 2.965 -6.670) 7.991 2.803 ( 2.011 -3.531 5.079) 6.504 2.851 ( -0.929 -2.703 -8.674) 9.133 3.015 ( -3.200 -2.258 6.788) 7.837 3.051 ( -7.136 0.264 -7.398) 10.282 3.187 ( 3.962 -5.837 -10.577) 12.714 3.342 ( -9.212 -6.240 15.359) 18.966 3.612 ( 7.620 4.148 6.964) 11.125 3.843 ( -11.331 5.319 -5.772) 13.784 4.379 ( 0.421 -0.114 8.179) 8.190 4.443 ( -5.971 -1.943 -13.982) 15.327 4.482 ( 4.693 1.474 4.578) 6.719 4.620 ( -6.881 3.570 -1.049) 7.822 5.234 ( 5.042 2.187 -3.353) 6.438 5.342 ( -4.210 5.476 5.670) 8.936 5.791 ( 8.436 -5.675 12.181) 15.867 5.934 ( -3.222 2.269 -8.427) 9.303 6.214 ( 5.425 -3.112 0.576) 6.281 6.301 ( -3.417 -7.799 -3.972) 9.396 6.458 ( 11.597 2.776 -7.861) 14.283 6.631 ( -3.352 1.739 0.688) 3.838 7.056 ( 6.349 -1.914 1.335) 6.764 7.190 ( -3.193 1.335 6.527) 7.388 7.243 ( -2.129 1.109 -2.830) 3.711 7.287 ( -3.445 1.085 -1.270) 3.829 9.147 ( 0.237 -1.590 2.687) 3.131 9.164 ( -1.234 -1.669 -3.623) 4.175 9.308 ( 0.097 1.575 -0.417) 1.633 9.318 ( -0.786 1.353 1.298) 2.033 11.236 ( 2.126 -1.874 -24.074) 24.240 11.331 ( -6.568 2.094 23.752) 24.732 11.805 ( 4.909 -1.415 1.880) 5.444 11.873 ( -1.408 1.416 -1.959) 2.797 ======================= Grid point 46 (42/92) ======================= q-point: (-0.10 -0.28 -0.15) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( -6.221 5.111 -15.360) 17.342 2.137 ( -4.999 -1.654 -11.746) 12.872 2.399 ( -0.361 -1.172 -9.037) 9.120 2.467 ( -4.516 -0.515 -5.158) 6.875 2.680 ( -2.020 3.833 0.997) 4.446 2.877 ( 6.672 0.069 -0.581) 6.697 3.001 ( 0.021 -0.618 -11.554) 11.571 3.116 ( 0.762 -5.647 9.997) 11.507 3.260 ( 4.868 -3.421 4.213) 7.290 3.391 ( -4.895 -3.191 -1.358) 5.999 3.536 ( -3.514 -0.312 9.908) 10.517 3.925 ( 7.558 2.296 -10.863) 13.431 4.001 ( 4.585 -2.495 -4.888) 7.151 4.495 ( -1.778 2.610 3.590) 4.782 4.678 ( 2.328 1.857 6.181) 6.861 4.873 ( 4.109 1.045 15.182) 15.763 5.066 ( -3.393 3.081 -12.881) 13.672 5.368 ( -3.075 0.502 2.306) 3.877 5.441 ( -2.561 -3.307 -15.590) 16.141 6.013 ( -1.153 2.129 -0.280) 2.437 6.247 ( -3.134 -0.865 2.134) 3.889 6.475 ( 3.358 -9.643 10.904) 14.939 6.604 ( 7.820 6.958 -0.619) 10.486 6.663 ( -3.222 3.250 9.459) 10.508 6.999 ( -2.747 -0.141 -5.186) 5.870 7.070 ( -2.846 -0.856 -3.340) 4.471 7.346 ( 1.847 0.613 6.869) 7.140 7.378 ( 0.267 -0.047 6.832) 6.838 8.969 ( 0.706 -0.537 -9.941) 9.981 9.220 ( 0.653 0.480 -5.141) 5.204 9.281 ( 2.020 -1.784 1.273) 2.981 9.365 ( -1.537 1.606 4.373) 4.906 10.817 ( 8.911 1.527 -25.036) 26.618 11.639 ( -5.029 -3.541 8.013) 10.101 11.823 ( -1.699 2.019 9.981) 10.324 11.927 ( -0.075 0.287 2.512) 2.529 ======================= Grid point 48 (43/92) ======================= q-point: (-0.10 0.22 -0.65) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -0.442 -0.365 11.256) 11.271 1.770 ( -2.506 -0.730 8.823) 9.201 1.858 ( -3.619 1.672 9.370) 10.183 2.151 ( -8.661 -1.515 7.806) 11.757 2.262 ( 0.922 -2.667 12.885) 13.190 2.708 ( 9.334 -17.660 2.963) 20.193 2.959 ( -7.049 2.766 1.092) 7.651 3.347 ( 5.951 -4.213 -7.675) 10.586 3.498 ( 3.609 3.729 -4.355) 6.775 3.586 ( 7.920 17.035 -3.830) 19.173 3.767 ( 0.761 -6.514 2.319) 6.956 3.905 ( 5.740 2.468 6.113) 8.741 3.981 ( 8.462 -5.196 -3.954) 10.688 4.349 ( 1.530 4.626 6.772) 8.343 4.659 ( 13.089 -4.542 7.434) 15.723 5.036 ( -6.778 -1.982 -15.902) 17.399 5.214 ( -8.993 -3.463 -6.929) 11.870 5.375 ( -1.379 0.582 -3.494) 3.801 5.486 ( 2.639 -0.371 0.474) 2.706 5.899 ( -0.709 1.863 5.677) 6.017 6.082 ( -9.335 2.395 5.307) 11.002 6.283 ( -5.528 -0.117 2.610) 6.115 6.440 ( -11.478 7.461 0.570) 13.702 6.774 ( 1.054 -0.497 4.432) 4.583 7.152 ( 5.838 -6.300 -3.154) 9.150 7.421 ( 1.481 4.253 -19.914) 20.416 7.543 ( 1.225 -0.820 -2.717) 3.091 7.809 ( -1.783 0.150 -6.851) 7.080 8.460 ( 0.427 1.471 14.672) 14.752 9.004 ( 0.733 -0.026 3.651) 3.724 9.164 ( -0.396 0.643 2.408) 2.524 9.570 ( 0.026 -0.257 -2.871) 2.883 9.832 ( 0.553 0.769 14.584) 14.614 11.654 ( 3.260 -3.054 2.043) 4.913 11.947 ( -2.606 3.785 -0.792) 4.663 12.413 ( 0.758 -2.541 -7.130) 7.607 ======================= Grid point 49 (44/92) ======================= q-point: (-0.10 0.47 0.10) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( -5.731 0.000 16.267) 17.247 2.290 ( -4.403 0.000 10.560) 11.441 2.319 ( 4.535 0.000 11.028) 11.924 2.569 ( 3.070 0.000 13.711) 14.050 2.696 ( -8.595 0.000 -2.485) 8.947 2.738 ( -6.004 -0.000 -5.514) 8.152 2.988 ( 4.429 -0.000 -0.962) 4.532 3.138 ( 7.308 -0.000 -8.905) 11.520 3.186 ( 0.568 -0.000 -5.076) 5.107 3.455 ( 8.595 -0.000 -6.787) 10.951 3.826 ( 13.862 -0.000 -4.428) 14.552 3.894 ( 5.097 0.000 12.943) 13.911 3.928 ( -3.493 0.000 2.819) 4.489 4.547 ( -9.075 0.000 -6.686) 11.272 4.581 ( 6.220 -0.000 3.378) 7.078 4.836 ( 0.999 -0.000 -16.816) 16.845 5.155 ( -6.265 0.000 5.016) 8.025 5.485 ( 10.868 0.000 25.219) 27.461 5.545 ( 8.094 -0.000 -3.735) 8.914 5.995 ( -9.200 -0.000 -7.047) 11.589 6.161 ( 0.613 0.000 2.766) 2.833 6.278 ( -5.826 -0.000 -6.528) 8.750 6.401 ( -16.537 0.000 1.587) 16.613 6.617 ( -7.218 0.000 -3.129) 7.867 7.076 ( -0.254 0.000 4.450) 4.457 7.196 ( 9.322 -0.000 -0.043) 9.322 7.355 ( 0.498 -0.000 -10.441) 10.453 7.373 ( 0.144 -0.000 -5.677) 5.679 8.961 ( 0.711 0.000 9.797) 9.823 9.220 ( -1.287 -0.000 -1.656) 2.097 9.230 ( 0.921 0.000 5.766) 5.839 9.416 ( 1.296 -0.000 -4.146) 4.344 10.690 ( -2.250 0.000 25.304) 25.404 11.739 ( 6.559 -0.000 -6.574) 9.287 11.843 ( -6.687 0.000 -2.485) 7.134 11.917 ( 2.760 -0.000 -11.054) 11.394 ======================= Grid point 50 (45/92) ======================= q-point: (-0.11 -0.39 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -5.545 -0.000 -7.615) 9.420 2.242 ( -5.383 0.000 5.380) 7.610 2.348 ( -10.071 -0.000 -12.967) 16.419 2.567 ( 1.597 0.000 2.034) 2.586 2.685 ( -4.411 0.000 3.992) 5.949 2.800 ( -3.397 0.000 8.240) 8.913 2.980 ( 1.393 -0.000 -10.083) 10.179 3.162 ( 6.681 -0.000 0.950) 6.748 3.274 ( 9.740 0.000 11.706) 15.229 3.567 ( 13.601 -0.000 -7.505) 15.534 3.619 ( 6.012 -0.000 -14.507) 15.703 3.848 ( -10.537 0.000 -4.833) 11.592 4.467 ( 5.510 0.000 5.866) 8.048 4.512 ( 1.951 0.000 18.603) 18.705 4.642 ( 15.818 -0.000 -17.278) 23.425 4.885 ( 13.946 -0.000 5.480) 14.983 5.105 ( -8.651 0.000 5.856) 10.447 5.304 ( -9.886 -0.000 -21.210) 23.401 5.671 ( 1.987 -0.000 -7.100) 7.373 6.026 ( -12.785 0.000 2.693) 13.065 6.084 ( -5.871 0.000 -2.566) 6.407 6.109 ( -3.232 0.000 21.950) 22.186 6.373 ( 3.989 0.000 6.567) 7.683 6.529 ( -6.413 0.000 8.424) 10.587 6.929 ( -5.993 -0.000 -7.219) 9.383 7.248 ( 0.430 -0.000 -5.495) 5.512 7.346 ( 2.084 0.000 2.559) 3.300 7.355 ( 5.006 -0.000 0.106) 5.007 9.154 ( 1.709 -0.000 -5.154) 5.430 9.166 ( 0.855 0.000 7.895) 7.942 9.334 ( -0.181 -0.000 -4.505) 4.508 9.336 ( 0.446 0.000 1.981) 2.030 11.191 ( 0.913 0.000 20.809) 20.829 11.562 ( 10.127 -0.000 -19.620) 22.080 11.620 ( -8.909 0.000 0.165) 8.911 11.911 ( 0.270 0.000 0.444) 0.520 ======================= Grid point 51 (46/92) ======================= q-point: (-0.11 -0.14 -0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( -15.269 3.318 -17.551) 23.499 1.676 ( -12.971 -6.436 -14.803) 20.707 2.192 ( -1.125 0.283 -9.873) 9.941 2.210 ( -1.216 -1.703 -11.886) 12.069 2.567 ( -4.752 2.913 -3.492) 6.577 2.755 ( 1.034 1.842 -12.457) 12.635 2.912 ( 2.433 4.385 -6.145) 7.931 3.199 ( 2.468 -1.611 -7.583) 8.136 3.266 ( -1.093 -9.596 6.248) 11.503 3.440 ( -1.158 -3.516 2.882) 4.691 3.689 ( -6.684 -12.874 -4.933) 15.322 3.928 ( -0.636 -7.398 4.633) 8.752 4.053 ( 10.905 0.326 -0.189) 10.912 4.434 ( 9.283 1.541 -10.833) 14.350 4.759 ( 6.015 4.013 -1.814) 7.455 4.876 ( -5.077 2.308 0.202) 5.581 5.142 ( -0.645 2.689 -0.312) 2.783 5.274 ( 1.767 0.558 6.648) 6.901 5.490 ( 4.437 -0.859 6.763) 8.134 5.996 ( 0.045 5.953 -0.057) 5.953 6.163 ( -7.702 2.431 0.775) 8.114 6.526 ( -9.537 1.046 0.531) 9.609 6.746 ( 5.250 9.247 2.328) 10.885 6.835 ( -2.284 -2.598 5.812) 6.764 6.922 ( 3.235 -1.848 4.486) 5.831 7.131 ( 4.276 -1.274 7.539) 8.761 7.466 ( -0.172 -0.148 3.708) 3.715 7.521 ( -3.375 -0.482 8.962) 9.588 8.765 ( 1.570 0.165 -12.287) 12.388 9.149 ( 2.050 0.181 -4.419) 4.874 9.270 ( 0.827 0.797 -2.794) 3.021 9.452 ( -1.354 -0.823 4.769) 5.025 10.573 ( 16.686 5.049 -26.400) 31.636 11.586 ( -2.641 -2.139 0.609) 3.453 11.932 ( -2.848 -0.220 2.885) 4.060 12.065 ( -3.537 -1.184 12.539) 13.082 ======================= Grid point 52 (47/92) ======================= q-point: (-0.11 0.11 -0.39) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -6.228 -15.001 0.000) 16.243 1.469 ( -14.494 -7.949 0.000) 16.530 1.779 ( 0.122 8.478 -0.000) 8.479 1.929 ( -1.353 0.863 -0.000) 1.605 2.163 ( 4.752 0.934 -0.000) 4.843 2.375 ( -4.210 -13.934 0.000) 14.556 2.837 ( -8.347 1.179 0.000) 8.430 3.382 ( -3.681 -9.888 0.000) 10.551 3.421 ( -1.346 -10.906 0.000) 10.988 3.570 ( -3.233 2.256 -0.000) 3.942 3.926 ( -0.180 -14.668 0.000) 14.669 4.071 ( 7.696 0.747 -0.000) 7.732 4.169 ( -2.392 -7.899 0.000) 8.253 4.309 ( 3.891 0.399 -0.000) 3.912 4.436 ( 21.873 -9.360 0.000) 23.791 4.946 ( -17.873 1.291 0.000) 17.920 5.173 ( -7.043 0.995 0.000) 7.113 5.494 ( 8.289 13.431 -0.000) 15.782 5.530 ( 2.789 -0.155 -0.000) 2.793 5.833 ( -2.367 3.858 -0.000) 4.526 6.130 ( -7.217 1.650 0.000) 7.403 6.415 ( -11.083 10.908 -0.000) 15.550 6.474 ( 12.813 19.802 -0.000) 23.586 6.762 ( 6.389 1.402 -0.000) 6.541 7.174 ( 8.355 -9.062 0.000) 12.326 7.491 ( -4.735 -3.208 0.000) 5.720 7.696 ( -2.723 1.170 -0.000) 2.964 8.081 ( 5.370 4.985 -0.000) 7.327 8.186 ( -1.956 -1.343 0.000) 2.373 9.008 ( 2.370 1.076 -0.000) 2.603 9.161 ( 0.845 1.094 -0.000) 1.382 9.601 ( -1.622 -1.581 0.000) 2.265 9.612 ( -1.175 -0.813 0.000) 1.429 11.597 ( -0.779 -3.020 0.000) 3.119 12.034 ( 2.406 2.932 -0.000) 3.793 12.397 ( -2.837 -3.869 0.000) 4.798 ======================= Grid point 53 (48/92) ======================= q-point: (-0.11 0.36 -0.64) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 5.191 -9.170 11.911) 15.903 1.917 ( -2.651 -3.971 13.510) 14.329 2.063 ( -4.141 3.420 16.354) 17.213 2.233 ( -0.138 1.229 10.484) 10.556 2.453 ( -4.898 -0.603 6.956) 8.529 2.723 ( -3.102 0.682 -0.144) 3.179 3.129 ( 2.433 -9.749 5.912) 11.658 3.261 ( -1.388 -2.398 0.481) 2.812 3.403 ( 2.985 -1.331 -6.011) 6.842 3.651 ( 4.907 0.253 -4.661) 6.773 3.848 ( 5.249 3.167 -3.242) 6.935 4.144 ( 9.368 -4.297 1.835) 10.469 4.250 ( 13.266 3.747 -1.294) 13.846 4.459 ( 0.339 -4.000 0.660) 4.068 4.595 ( -4.310 2.044 -9.466) 10.600 4.893 ( -6.216 -5.255 -2.283) 8.454 5.056 ( 1.594 -4.488 14.982) 15.721 5.254 ( 2.581 -0.010 -6.874) 7.343 5.581 ( 0.875 -5.729 4.335) 7.237 5.934 ( -10.279 -1.211 2.416) 10.628 6.010 ( -4.822 9.703 0.181) 10.837 6.209 ( -4.152 7.255 0.777) 8.395 6.318 ( 0.525 13.406 5.837) 14.631 6.760 ( -7.190 0.659 -19.681) 20.964 6.972 ( 4.046 -1.025 1.941) 4.603 7.337 ( 4.553 -3.981 -3.706) 7.093 7.488 ( 0.749 -0.806 -4.297) 4.436 7.535 ( -5.288 0.013 -9.902) 11.225 8.754 ( 0.801 0.280 12.113) 12.143 9.141 ( 2.160 0.016 5.412) 5.827 9.213 ( 0.203 1.633 2.097) 2.665 9.501 ( -0.358 -1.131 -3.596) 3.786 10.305 ( 6.410 5.879 22.798) 24.400 11.693 ( -5.559 -2.954 -0.572) 6.321 11.890 ( 2.769 2.176 -1.733) 3.925 12.210 ( -0.165 -4.112 -11.808) 12.505 ======================= Grid point 54 (49/92) ======================= q-point: (-0.12 0.49 -0.63) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 5.041 -11.432 7.531) 14.588 2.166 ( -1.201 -0.489 -0.933) 1.597 2.218 ( -6.269 -12.774 3.454) 14.642 2.285 ( -2.386 2.385 10.929) 11.438 2.474 ( -0.770 0.657 3.303) 3.455 2.843 ( 0.445 9.357 3.316) 9.937 3.154 ( 5.423 -0.053 6.123) 8.180 3.181 ( -4.580 0.634 -0.618) 4.665 3.447 ( 7.162 -1.508 -7.655) 10.591 3.652 ( -1.692 1.132 -6.462) 6.775 4.020 ( 7.850 -2.800 12.388) 14.931 4.133 ( -4.426 -0.528 -3.300) 5.546 4.243 ( -1.757 2.335 -10.702) 11.094 4.461 ( 13.283 -7.993 0.597) 15.514 4.724 ( -3.206 0.334 11.016) 11.478 4.933 ( 6.829 -3.356 4.195) 8.689 5.193 ( 4.039 1.485 -3.926) 5.825 5.427 ( -1.833 1.231 16.927) 17.070 5.520 ( -4.807 -2.370 -9.866) 11.228 5.784 ( -4.759 0.611 -0.232) 4.804 5.870 ( -3.517 2.781 -3.724) 5.829 6.108 ( -3.445 7.088 -9.995) 12.728 6.243 ( -4.155 -2.441 0.541) 4.850 6.522 ( 2.195 4.881 1.959) 5.699 6.981 ( -1.251 3.900 -6.051) 7.307 7.254 ( -1.932 -4.070 -2.746) 5.276 7.352 ( -0.656 1.378 0.490) 1.603 7.465 ( 2.073 -0.535 -2.323) 3.159 8.995 ( 0.415 -0.157 9.560) 9.571 9.257 ( 1.522 1.541 0.179) 2.173 9.276 ( 0.787 -0.488 3.735) 3.848 9.395 ( -1.655 -1.348 -4.193) 4.705 10.922 ( 6.222 8.400 20.228) 22.769 11.474 ( -7.627 1.559 -2.802) 8.274 11.926 ( 2.116 -3.976 -3.937) 5.982 11.969 ( 1.841 -3.953 -10.081) 10.983 ======================= Grid point 55 (50/92) ======================= q-point: (-0.12 -0.26 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( -1.765 -0.000 -17.793) 17.880 1.719 ( -12.532 -0.000 -21.411) 24.809 2.265 ( -0.328 0.000 0.508) 0.605 2.476 ( 1.239 -0.000 -9.395) 9.476 2.492 ( -6.454 -0.000 -8.119) 10.372 2.864 ( -0.527 -0.000 -7.421) 7.440 2.979 ( -2.043 0.000 12.781) 12.944 3.210 ( 0.735 -0.000 -3.959) 4.027 3.304 ( -13.394 -0.000 -14.282) 19.580 3.636 ( 16.042 -0.000 -8.089) 17.966 3.745 ( 11.067 -0.000 -5.703) 12.450 3.773 ( 7.880 0.000 13.905) 15.982 4.274 ( -8.072 -0.000 -20.668) 22.188 4.621 ( -13.655 0.000 0.261) 13.657 4.894 ( 19.462 -0.000 0.913) 19.484 5.071 ( 0.873 0.000 8.968) 9.010 5.089 ( 9.695 -0.000 2.801) 10.092 5.337 ( 11.813 -0.000 0.261) 11.815 5.485 ( -3.476 -0.000 -8.267) 8.968 5.888 ( -9.817 0.000 -1.761) 9.973 5.946 ( -9.048 0.000 11.540) 14.664 6.366 ( -8.318 0.000 22.092) 23.607 6.581 ( 3.357 -0.000 2.120) 3.970 6.588 ( -3.627 0.000 2.492) 4.401 6.760 ( -2.097 0.000 4.361) 4.839 7.245 ( 4.847 -0.000 0.415) 4.865 7.403 ( -0.327 0.000 0.113) 0.346 7.411 ( -0.258 0.000 1.098) 1.128 9.047 ( 1.934 -0.000 -9.518) 9.712 9.252 ( 0.016 -0.000 -2.914) 2.914 9.307 ( -0.992 0.000 5.377) 5.468 9.338 ( 0.259 -0.000 -1.404) 1.428 11.407 ( -2.718 0.000 5.105) 5.783 11.440 ( 11.790 -0.000 -14.851) 18.962 11.684 ( -2.349 0.000 15.060) 15.242 11.872 ( -1.736 -0.000 -2.722) 3.228 ======================= Grid point 57 (51/92) ======================= q-point: (-0.12 0.24 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 8.494 -24.887 11.588) 28.736 1.309 ( -9.934 -14.712 15.477) 23.551 1.866 ( -0.475 9.936 7.992) 12.760 2.056 ( -1.795 -5.524 6.931) 9.043 2.362 ( -5.203 -12.887 23.097) 26.956 2.459 ( 4.508 2.206 3.553) 6.149 2.706 ( -4.394 0.631 3.448) 5.621 3.161 ( -3.928 -7.187 -5.353) 9.785 3.485 ( -0.756 -3.802 -1.976) 4.351 3.502 ( -4.434 -13.182 7.126) 15.627 3.912 ( 2.435 -20.643 1.080) 20.814 4.139 ( 3.680 0.920 -3.709) 5.305 4.184 ( 3.108 -0.875 -4.878) 5.850 4.508 ( -11.846 1.658 2.138) 12.151 4.546 ( 2.178 1.260 7.472) 7.885 4.934 ( 13.604 -0.763 -1.192) 13.678 5.159 ( 7.070 -2.361 7.004) 10.229 5.425 ( 4.812 6.734 -10.853) 13.649 5.626 ( -1.071 8.614 -6.580) 10.893 5.840 ( 0.775 9.238 3.141) 9.788 5.948 ( -8.983 -2.343 1.334) 9.378 6.140 ( -12.653 11.358 0.634) 17.015 6.649 ( 4.051 13.068 -1.588) 13.774 6.967 ( 8.767 3.781 0.227) 9.550 7.223 ( 0.529 1.988 -8.783) 9.020 7.382 ( 1.803 -7.573 -4.791) 9.141 7.585 ( -1.431 0.027 -4.407) 4.633 7.657 ( -4.593 -0.148 -20.483) 20.992 8.490 ( -0.817 0.767 15.032) 15.074 9.102 ( 1.720 1.026 3.364) 3.915 9.208 ( 0.483 1.761 2.229) 2.881 9.513 ( -1.447 -1.844 -2.355) 3.323 10.070 ( 7.779 10.500 32.979) 35.474 11.525 ( -5.547 -3.725 -0.031) 6.682 12.063 ( 4.002 0.473 -4.591) 6.109 12.266 ( -2.273 -5.437 -7.378) 9.442 ======================= Grid point 58 (52/92) ======================= q-point: (-0.12 0.38 -0.37) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( -0.000 -18.881 12.856) 22.842 1.659 ( -0.000 -18.243 13.955) 22.969 2.087 ( 0.000 8.978 13.842) 16.499 2.137 ( 0.000 0.068 4.540) 4.541 2.476 ( -0.000 -7.269 -3.486) 8.062 2.681 ( 0.000 -9.960 16.154) 18.978 3.011 ( 0.000 10.006 16.925) 19.661 3.061 ( -0.000 -5.585 1.285) 5.731 3.491 ( 0.000 -2.410 5.253) 5.779 3.571 ( -0.000 -15.059 4.479) 15.711 4.038 ( -0.000 2.718 -5.288) 5.945 4.054 ( -0.000 -11.520 -0.170) 11.521 4.095 ( -0.000 5.569 -9.528) 11.036 4.269 ( -0.000 -8.408 5.988) 10.322 4.939 ( 0.000 2.494 14.773) 14.982 5.030 ( 0.000 5.647 -4.617) 7.295 5.278 ( 0.000 6.728 -4.581) 8.139 5.380 ( -0.000 5.300 -8.855) 10.320 5.473 ( -0.000 -6.907 1.831) 7.145 5.838 ( 0.000 8.241 6.910) 10.755 5.945 ( 0.000 4.729 -2.026) 5.145 5.959 ( 0.000 1.304 0.888) 1.577 6.603 ( 0.000 9.574 -9.471) 13.467 6.831 ( -0.000 5.606 -21.374) 22.097 7.127 ( -0.000 -6.894 -0.403) 6.905 7.251 ( -0.000 3.882 -6.783) 7.815 7.352 ( -0.000 -1.384 -1.571) 2.094 7.504 ( -0.000 -1.910 -2.444) 3.102 8.781 ( 0.000 1.161 12.666) 12.719 9.195 ( 0.000 0.055 3.770) 3.771 9.271 ( 0.000 1.438 2.930) 3.263 9.425 ( -0.000 -1.980 -4.110) 4.562 10.831 ( 0.000 19.767 24.249) 31.285 11.441 ( -0.000 -1.476 -0.280) 1.503 12.011 ( -0.000 -3.267 -6.102) 6.921 12.025 ( -0.000 -7.694 -9.879) 12.521 ======================= Grid point 59 (53/92) ======================= q-point: (-0.12 -0.37 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( -0.000 -2.953 -13.961) 14.270 1.966 ( -0.000 -1.472 -10.735) 10.836 2.191 ( 0.000 -3.339 6.674) 7.463 2.368 ( -0.000 -7.265 -0.989) 7.332 2.689 ( 0.000 4.078 15.078) 15.619 2.739 ( -0.000 5.352 -9.057) 10.520 3.213 ( 0.000 4.637 -0.452) 4.659 3.292 ( -0.000 3.356 -15.268) 15.632 3.409 ( -0.000 0.922 -3.700) 3.813 3.528 ( 0.000 -1.371 15.634) 15.694 4.008 ( -0.000 -1.330 -5.383) 5.545 4.010 ( -0.000 4.166 -6.887) 8.049 4.399 ( 0.000 -0.785 2.986) 3.087 4.680 ( -0.000 -10.248 -5.315) 11.544 4.863 ( -0.000 1.959 -12.447) 12.600 4.906 ( 0.000 0.492 10.567) 10.578 5.280 ( 0.000 -1.069 20.645) 20.673 5.348 ( -0.000 -2.482 -7.568) 7.965 5.556 ( 0.000 5.118 -0.095) 5.118 5.670 ( -0.000 -0.919 -7.718) 7.773 5.846 ( 0.000 2.810 15.705) 15.954 5.950 ( 0.000 4.588 -2.441) 5.197 6.355 ( -0.000 -10.301 -8.898) 13.612 6.461 ( 0.000 -6.033 11.311) 12.820 6.900 ( 0.000 13.191 -1.230) 13.248 7.217 ( -0.000 -4.008 0.816) 4.090 7.397 ( 0.000 1.624 2.360) 2.865 7.439 ( -0.000 -0.517 -2.448) 2.502 9.166 ( 0.000 -0.170 6.716) 6.718 9.218 ( -0.000 -2.354 -6.806) 7.202 9.299 ( 0.000 1.932 -0.429) 1.979 9.347 ( 0.000 -0.039 0.677) 0.679 11.349 ( 0.000 2.777 0.022) 2.777 11.355 ( 0.000 3.458 14.432) 14.840 11.765 ( -0.000 -0.510 -7.451) 7.469 11.905 ( -0.000 -5.400 -4.394) 6.962 ======================= Grid point 60 (54/92) ======================= q-point: (-0.12 -0.12 0.13) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -0.000 -0.000 -25.312) 25.312 1.220 ( -0.000 -0.000 -23.126) 23.126 1.973 ( -0.000 -0.000 -34.745) 34.745 2.264 ( -0.000 -0.000 -2.987) 2.987 2.297 ( -0.000 -0.000 -8.300) 8.300 2.616 ( -0.000 -0.000 -3.853) 3.853 2.976 ( -0.000 -0.000 -3.885) 3.885 3.116 ( -0.000 -0.000 -3.614) 3.614 3.215 ( 0.000 0.000 11.107) 11.107 3.514 ( -0.000 -0.000 -22.135) 22.135 3.746 ( -0.000 -0.000 -1.685) 1.685 4.104 ( 0.000 0.000 6.272) 6.272 4.179 ( -0.000 -0.000 -10.013) 10.013 4.244 ( 0.000 0.000 11.395) 11.395 5.033 ( -0.000 -0.000 -13.111) 13.111 5.229 ( -0.000 -0.000 -2.672) 2.672 5.276 ( -0.000 -0.000 -3.912) 3.912 5.397 ( 0.000 0.000 2.460) 2.460 5.506 ( 0.000 0.000 16.233) 16.233 5.660 ( -0.000 -0.000 -1.139) 1.139 6.025 ( 0.000 0.000 5.284) 5.284 6.575 ( 0.000 0.000 1.956) 1.956 6.601 ( -0.000 -0.000 -1.874) 1.874 6.867 ( 0.000 0.000 3.878) 3.878 6.885 ( 0.000 0.000 31.610) 31.610 7.325 ( -0.000 -0.000 -2.733) 2.733 7.387 ( -0.000 -0.000 -1.582) 1.582 7.425 ( 0.000 0.000 5.904) 5.904 8.833 ( -0.000 -0.000 -13.143) 13.143 9.196 ( -0.000 -0.000 -2.942) 2.942 9.297 ( -0.000 -0.000 -2.391) 2.391 9.383 ( 0.000 0.000 3.450) 3.450 11.406 ( -0.000 -0.000 -6.687) 6.687 11.518 ( 0.000 0.000 7.641) 7.641 11.720 ( -0.000 -0.000 -6.679) 6.679 11.929 ( 0.000 0.000 10.791) 10.791 ======================= Grid point 61 (55/92) ======================= q-point: (-0.12 0.13 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -0.000 -24.581 0.000) 24.581 0.647 ( -0.000 -32.395 0.000) 32.395 1.015 ( -0.000 -52.877 0.000) 52.877 1.999 ( 0.000 3.101 -0.000) 3.101 2.018 ( 0.000 11.383 -0.000) 11.383 2.309 ( -0.000 -9.945 0.000) 9.945 2.628 ( 0.000 2.919 -0.000) 2.919 3.059 ( -0.000 -11.541 0.000) 11.541 3.103 ( -0.000 -5.677 0.000) 5.677 3.490 ( -0.000 -0.589 0.000) 0.589 3.910 ( -0.000 -6.293 0.000) 6.293 3.926 ( -0.000 -3.749 0.000) 3.749 4.237 ( 0.000 0.838 -0.000) 0.838 4.443 ( -0.000 -0.407 0.000) 0.407 4.558 ( 0.000 4.789 -0.000) 4.789 5.012 ( 0.000 0.751 -0.000) 0.751 5.244 ( -0.000 -4.667 0.000) 4.667 5.585 ( -0.000 -0.005 0.000) 0.005 5.665 ( -0.000 -0.578 0.000) 0.578 5.871 ( 0.000 4.724 -0.000) 4.724 6.041 ( 0.000 6.028 -0.000) 6.028 6.447 ( 0.000 17.398 -0.000) 17.398 6.841 ( 0.000 5.669 -0.000) 5.669 7.051 ( -0.000 -4.195 0.000) 4.195 7.293 ( 0.000 4.895 -0.000) 4.895 7.581 ( -0.000 -0.507 0.000) 0.507 7.769 ( 0.000 3.458 -0.000) 3.458 8.040 ( 0.000 2.244 -0.000) 2.244 8.100 ( -0.000 -1.311 0.000) 1.311 9.101 ( 0.000 1.131 -0.000) 1.131 9.219 ( 0.000 1.301 -0.000) 1.301 9.489 ( -0.000 -2.966 0.000) 2.966 9.549 ( -0.000 -1.163 0.000) 1.163 11.314 ( -0.000 -5.572 0.000) 5.572 12.161 ( 0.000 0.017 -0.000) 0.017 12.324 ( -0.000 -1.364 0.000) 1.364 ======================= Grid point 66 (56/92) ======================= q-point: (-0.14 0.14 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 17.780 0.000 -0.000) 17.780 1.271 ( 23.177 0.000 -0.000) 23.177 1.603 ( 33.985 0.000 -0.000) 33.985 1.942 ( -2.542 -0.000 0.000) 2.542 2.017 ( -5.237 -0.000 0.000) 5.237 2.754 ( 10.142 0.000 -0.000) 10.142 2.801 ( -13.923 -0.000 0.000) 13.923 3.119 ( 8.069 0.000 -0.000) 8.069 3.170 ( 18.771 0.000 -0.000) 18.771 3.185 ( -0.235 -0.000 0.000) 0.235 3.628 ( 5.984 0.000 -0.000) 5.984 4.029 ( -4.577 -0.000 0.000) 4.577 4.078 ( -8.557 -0.000 0.000) 8.557 4.315 ( -3.805 -0.000 0.000) 3.805 4.327 ( -22.362 -0.000 0.000) 22.362 4.995 ( 16.870 0.000 -0.000) 16.870 5.200 ( 7.001 0.000 -0.000) 7.001 5.530 ( -2.891 -0.000 0.000) 2.891 5.921 ( -0.503 -0.000 0.000) 0.503 5.930 ( -5.589 -0.000 0.000) 5.589 6.096 ( -1.867 -0.000 0.000) 1.867 6.552 ( 1.746 0.000 -0.000) 1.746 6.681 ( 8.307 0.000 -0.000) 8.307 6.914 ( -12.983 -0.000 0.000) 12.983 7.054 ( -0.088 -0.000 0.000) 0.088 7.593 ( -0.533 -0.000 0.000) 0.533 7.718 ( -12.067 -0.000 0.000) 12.067 8.016 ( -2.294 -0.000 0.000) 2.294 8.154 ( 2.621 0.000 -0.000) 2.621 9.039 ( -2.799 -0.000 0.000) 2.799 9.180 ( -1.735 -0.000 0.000) 1.735 9.562 ( 3.180 0.000 -0.000) 3.180 9.594 ( 1.850 0.000 -0.000) 1.850 11.630 ( -2.607 -0.000 0.000) 2.607 12.007 ( -1.076 -0.000 0.000) 1.076 12.337 ( 6.196 0.000 -0.000) 6.196 ======================= Grid point 68 (57/92) ======================= q-point: (-0.14 -0.36 0.64) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 7.480 -1.106 -11.506) 13.769 2.059 ( 7.480 1.106 11.506) 13.769 2.385 ( 4.033 3.056 -9.666) 10.911 2.385 ( 4.033 -3.056 9.666) 10.911 2.823 ( 2.314 0.538 -14.763) 14.953 2.823 ( 2.314 -0.538 14.763) 14.953 3.191 ( -0.319 4.972 -8.721) 10.044 3.191 ( -0.319 -4.972 8.721) 10.044 3.306 ( -7.729 -5.489 -14.676) 17.471 3.306 ( -7.729 5.489 14.676) 17.471 3.946 ( -14.640 -3.468 -4.138) 15.604 3.946 ( -14.640 3.468 4.138) 15.604 4.319 ( 7.851 -4.111 1.209) 8.944 4.319 ( 7.851 4.111 -1.209) 8.944 4.710 ( -13.024 0.410 -15.749) 20.441 4.710 ( -13.024 -0.410 15.749) 20.441 5.261 ( 1.335 -6.187 -10.621) 12.364 5.261 ( 1.335 6.187 10.621) 12.364 5.778 ( 4.119 1.680 -12.248) 13.031 5.778 ( 4.119 -1.680 12.248) 13.031 6.080 ( 10.882 -1.438 -4.926) 12.031 6.080 ( 10.882 1.438 4.926) 12.031 6.558 ( 2.832 -7.939 -3.994) 9.327 6.558 ( 2.832 7.939 3.994) 9.327 7.070 ( 0.338 -7.701 -2.853) 8.220 7.070 ( 0.338 7.701 2.853) 8.220 7.355 ( -3.658 0.199 -1.270) 3.877 7.355 ( -3.658 -0.199 1.270) 3.877 9.181 ( -0.105 -0.350 -7.812) 7.820 9.181 ( -0.105 0.350 7.812) 7.820 9.314 ( -1.055 -0.841 -1.837) 2.279 9.314 ( -1.055 0.841 1.837) 2.279 11.348 ( -3.313 -6.684 -18.577) 20.019 11.348 ( -3.313 6.684 18.577) 20.019 11.795 ( 1.955 -3.526 -0.993) 4.152 11.795 ( 1.955 3.526 0.993) 4.152 ======================= Grid point 72 (58/92) ======================= q-point: (-0.15 0.28 0.15) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( -2.184 0.000 13.486) 13.661 1.736 ( 9.508 0.000 9.939) 13.754 1.955 ( -5.850 0.000 5.620) 8.112 2.158 ( 15.337 -0.000 3.870) 15.817 2.216 ( -0.869 0.000 18.249) 18.270 2.774 ( 8.263 -0.000 4.189) 9.264 2.957 ( 9.123 -0.000 -0.307) 9.129 3.119 ( -5.478 0.000 -1.479) 5.674 3.298 ( 7.879 -0.000 -2.317) 8.213 3.441 ( -2.264 0.000 -1.479) 2.704 3.703 ( 6.384 -0.000 -5.980) 8.747 3.948 ( 1.606 -0.000 -3.666) 4.002 3.986 ( -7.026 0.000 6.937) 9.873 4.069 ( 9.615 -0.000 5.327) 10.992 4.450 ( 0.755 0.000 12.966) 12.988 5.209 ( -0.691 -0.000 -12.574) 12.593 5.264 ( 5.294 -0.000 -2.683) 5.935 5.404 ( 3.014 -0.000 -1.404) 3.325 5.520 ( -10.389 -0.000 -11.824) 15.740 6.031 ( -2.949 0.000 6.503) 7.141 6.105 ( -3.982 0.000 4.288) 5.852 6.504 ( -9.237 0.000 1.925) 9.435 6.737 ( -10.546 0.000 -1.161) 10.610 6.757 ( -1.375 0.000 3.204) 3.487 7.025 ( 8.674 -0.000 -2.183) 8.944 7.378 ( -2.691 -0.000 -16.847) 17.060 7.532 ( -0.399 -0.000 -2.784) 2.812 7.806 ( 1.942 -0.000 -9.263) 9.465 8.441 ( -0.529 0.000 14.904) 14.913 9.020 ( -1.843 0.000 3.271) 3.755 9.185 ( -1.785 0.000 2.856) 3.368 9.558 ( 1.161 -0.000 -3.003) 3.219 9.851 ( -3.267 0.000 17.732) 18.030 11.615 ( 1.748 -0.000 0.802) 1.924 11.966 ( -1.661 0.000 -0.472) 1.726 12.379 ( 4.353 -0.000 -7.201) 8.414 ======================= Grid point 74 (59/92) ======================= q-point: (-0.15 -0.22 0.65) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 7.073 -1.999 -16.290) 17.872 2.174 ( 1.012 2.311 -11.758) 12.026 2.412 ( 7.148 0.228 -1.310) 7.270 2.498 ( -0.312 2.259 -13.714) 13.902 2.629 ( 3.638 -0.932 3.821) 5.358 2.812 ( -6.048 -4.383 -9.191) 11.843 3.055 ( 0.111 2.069 -5.105) 5.509 3.184 ( 1.102 -0.523 13.804) 13.858 3.279 ( -3.492 -3.048 7.954) 9.205 3.421 ( -3.945 7.033 -10.998) 13.638 3.693 ( 2.099 11.493 9.220) 14.883 3.820 ( -8.123 -7.338 5.947) 12.458 4.044 ( -11.036 -1.772 -13.285) 17.361 4.435 ( 2.462 0.766 2.622) 3.677 4.636 ( 7.246 -3.984 6.474) 10.502 4.877 ( -5.749 1.492 16.143) 17.201 5.029 ( -1.062 0.044 -11.177) 11.228 5.364 ( 0.770 0.504 0.775) 1.203 5.502 ( 1.025 3.257 -17.305) 17.639 6.050 ( 5.110 3.531 2.477) 6.687 6.231 ( 4.337 -1.659 -0.635) 4.687 6.443 ( -2.654 -8.140 -2.389) 8.888 6.542 ( 5.873 -5.277 14.987) 16.939 6.644 ( 0.439 1.500 2.953) 3.341 6.979 ( -1.852 0.618 -7.279) 7.536 7.133 ( 0.830 3.964 -1.642) 4.370 7.333 ( -2.723 -0.403 6.051) 6.648 7.381 ( 0.140 0.092 9.411) 9.413 8.975 ( -0.409 -0.043 -10.278) 10.286 9.215 ( -0.812 0.060 -4.977) 5.043 9.291 ( 0.373 -1.819 -1.155) 2.186 9.356 ( -0.707 1.709 6.884) 7.129 10.774 ( -4.164 -2.929 -24.555) 25.077 11.724 ( 3.400 4.988 7.897) 9.939 11.781 ( -2.128 -2.126 8.522) 9.037 11.920 ( 1.418 -0.336 3.616) 3.898 ======================= Grid point 76 (60/92) ======================= q-point: (-0.16 0.16 -0.59) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 0.551 0.984 -0.000) 1.128 1.656 ( -1.632 2.280 -0.000) 2.804 1.765 ( -4.646 -1.343 0.000) 4.836 1.993 ( -0.731 -0.802 0.000) 1.085 2.177 ( -5.706 -7.760 0.000) 9.632 2.692 ( 9.176 -17.337 0.000) 19.616 2.948 ( -8.021 3.651 -0.000) 8.813 3.488 ( 12.749 -4.996 0.000) 13.693 3.502 ( 5.075 -0.309 -0.000) 5.084 3.637 ( 6.541 19.458 -0.000) 20.528 3.646 ( -8.648 -0.026 0.000) 8.648 3.893 ( 7.845 -1.389 -0.000) 7.967 4.052 ( 8.581 -3.462 0.000) 9.253 4.240 ( 0.966 0.996 -0.000) 1.388 4.597 ( 15.809 -1.732 -0.000) 15.903 5.270 ( -8.892 -3.119 0.000) 9.423 5.314 ( -6.990 0.249 0.000) 6.994 5.357 ( -6.446 -4.034 0.000) 7.604 5.462 ( 4.580 -0.728 -0.000) 4.638 5.843 ( -3.091 1.372 -0.000) 3.382 6.005 ( -7.151 5.955 -0.000) 9.306 6.253 ( -3.333 -1.070 0.000) 3.501 6.432 ( -11.430 6.182 -0.000) 12.995 6.728 ( -0.969 0.881 -0.000) 1.310 7.180 ( 8.568 -7.393 0.000) 11.317 7.568 ( 1.021 -1.081 0.000) 1.487 7.720 ( -0.964 6.968 -0.000) 7.034 7.885 ( 0.474 1.072 -0.000) 1.172 8.229 ( -0.131 -0.348 0.000) 0.372 8.963 ( 0.456 0.009 -0.000) 0.456 9.137 ( -0.210 0.623 -0.000) 0.657 9.636 ( 0.051 -0.358 0.000) 0.362 9.637 ( -0.082 -0.275 0.000) 0.287 11.632 ( 3.526 -3.378 0.000) 4.883 11.955 ( -2.155 4.063 -0.000) 4.599 12.487 ( 0.462 -2.261 0.000) 2.307 ======================= Grid point 77 (61/92) ======================= q-point: (-0.16 0.41 0.16) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -2.033 0.000 17.044) 17.165 2.029 ( -3.872 0.000 12.007) 12.616 2.064 ( -0.756 0.000 13.687) 13.708 2.301 ( -2.797 0.000 8.820) 9.252 2.598 ( -5.626 0.000 12.102) 13.346 2.883 ( -7.523 -0.000 -6.313) 9.821 3.122 ( 8.965 -0.000 -6.995) 11.372 3.144 ( 9.743 -0.000 5.052) 10.974 3.295 ( 4.423 -0.000 -4.351) 6.205 3.473 ( 7.991 0.000 10.266) 13.009 3.655 ( 6.363 -0.000 -10.583) 12.349 3.974 ( 11.944 -0.000 -6.881) 13.784 4.026 ( 0.027 0.000 0.367) 0.368 4.451 ( 3.181 0.000 9.766) 10.271 4.754 ( -10.608 -0.000 -13.052) 16.819 4.992 ( 13.017 0.000 20.142) 23.983 5.133 ( 0.400 -0.000 -11.881) 11.887 5.135 ( -6.503 0.000 -4.065) 7.668 5.569 ( 7.045 -0.000 1.324) 7.168 6.027 ( -7.509 0.000 1.406) 7.639 6.086 ( -1.505 0.000 4.637) 4.876 6.332 ( -10.668 0.000 1.558) 10.781 6.388 ( -18.214 0.000 0.451) 18.219 6.866 ( 1.429 -0.000 -13.868) 13.941 6.948 ( -3.922 0.000 1.718) 4.282 7.213 ( 9.829 -0.000 -1.605) 9.959 7.480 ( 1.058 -0.000 -4.437) 4.561 7.607 ( -0.989 -0.000 -11.841) 11.882 8.730 ( 0.610 0.000 12.540) 12.555 9.106 ( 0.911 0.000 5.726) 5.798 9.209 ( -1.346 0.000 2.122) 2.513 9.502 ( 0.996 -0.000 -3.920) 4.045 10.196 ( -0.840 0.000 21.442) 21.458 11.735 ( 5.431 -0.000 2.150) 5.841 11.883 ( -5.639 0.000 -1.318) 5.791 12.226 ( 2.325 -0.000 -13.574) 13.772 ======================= Grid point 81 (62/92) ======================= q-point: (-0.17 0.29 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 9.396 -11.640 7.924) 16.929 1.685 ( -5.503 -4.206 8.202) 10.735 1.773 ( -3.931 3.365 10.550) 11.750 2.009 ( -2.147 3.618 9.039) 9.970 2.228 ( -2.359 3.327 13.079) 13.700 2.722 ( -5.838 -6.590 0.030) 8.804 2.953 ( 4.027 -16.914 5.311) 18.179 3.376 ( -2.530 -5.468 -8.116) 10.108 3.504 ( -0.060 0.453 -3.263) 3.294 3.742 ( 3.287 1.445 0.194) 3.596 3.895 ( 9.418 2.598 1.326) 9.860 4.040 ( 4.420 2.934 2.186) 5.738 4.250 ( 14.159 -4.568 -0.800) 14.899 4.396 ( 3.521 -1.397 3.949) 5.472 4.818 ( 1.671 -11.670 1.931) 11.947 4.848 ( -9.728 -0.515 -5.701) 11.288 5.048 ( -3.844 -2.829 -10.079) 11.152 5.323 ( -3.394 -0.069 2.334) 4.119 5.526 ( 1.194 2.918 -0.962) 3.296 5.834 ( -6.126 0.543 6.084) 8.650 5.991 ( -2.338 14.188 1.822) 14.495 6.192 ( -0.266 5.106 0.603) 5.149 6.240 ( -6.646 11.518 1.649) 13.399 6.805 ( 2.961 -0.316 4.382) 5.298 7.229 ( 1.146 -4.783 -12.462) 13.398 7.464 ( 1.799 -0.141 -8.934) 9.114 7.567 ( 1.018 0.248 -3.941) 4.078 7.742 ( -4.116 0.463 -10.404) 11.198 8.473 ( 0.610 1.219 14.899) 14.961 9.039 ( 2.215 0.567 4.039) 4.641 9.165 ( 0.401 1.234 2.172) 2.529 9.562 ( -0.718 -0.681 -2.406) 2.601 9.868 ( 2.647 1.976 17.703) 18.008 11.694 ( -1.385 -5.546 0.203) 5.720 11.928 ( 2.640 4.925 -1.629) 5.821 12.401 ( -1.654 -3.492 -6.348) 7.432 ======================= Grid point 82 (63/92) ======================= q-point: ( 0.83 -0.46 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 3.544 0.000 10.474) 11.057 2.204 ( -3.179 0.000 5.528) 6.377 2.332 ( -2.363 0.000 15.494) 15.673 2.490 ( -7.991 0.000 3.808) 8.852 2.613 ( -5.236 0.000 -1.612) 5.479 2.628 ( 1.595 0.000 9.307) 9.442 3.075 ( 3.084 -0.000 -2.841) 4.194 3.204 ( 0.191 -0.000 -8.565) 8.567 3.317 ( 8.717 -0.000 -6.517) 10.884 3.639 ( 6.092 -0.000 -3.534) 7.043 3.898 ( 3.904 -0.000 -6.500) 7.582 4.067 ( 6.971 -0.000 -13.420) 15.122 4.081 ( 7.020 0.000 16.105) 17.569 4.403 ( -0.953 0.000 -0.272) 0.991 4.737 ( 7.241 0.000 9.778) 12.167 4.937 ( 8.505 -0.000 -11.713) 14.475 5.002 ( -5.840 0.000 3.450) 6.783 5.631 ( -1.266 0.000 22.137) 22.173 5.691 ( 1.942 -0.000 -9.178) 9.381 5.790 ( -6.869 -0.000 -5.925) 9.071 6.003 ( -14.431 0.000 0.408) 14.437 6.136 ( -6.575 0.000 -1.820) 6.822 6.254 ( 6.031 0.000 5.437) 8.120 6.437 ( -8.767 0.000 -3.933) 9.608 7.045 ( -3.120 0.000 -1.059) 3.295 7.329 ( 1.606 -0.000 -1.931) 2.512 7.348 ( -1.133 -0.000 -5.013) 5.140 7.398 ( 3.438 -0.000 -4.567) 5.716 8.983 ( 1.062 0.000 9.836) 9.893 9.211 ( 0.430 -0.000 -0.608) 0.745 9.259 ( 1.512 0.000 5.069) 5.290 9.431 ( -0.075 -0.000 -4.508) 4.509 10.720 ( 4.418 0.000 23.302) 23.717 11.660 ( -9.885 0.000 -3.052) 10.346 11.872 ( 5.651 -0.000 -2.066) 6.017 11.967 ( 2.068 -0.000 -13.566) 13.722 ======================= Grid point 84 (64/92) ======================= q-point: (-0.18 -0.32 0.18) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( -0.574 -0.000 -14.856) 14.867 2.108 ( -10.349 -0.000 -14.900) 18.141 2.193 ( 2.182 0.000 5.427) 5.849 2.569 ( -6.512 0.000 0.325) 6.520 2.593 ( 1.365 0.000 3.308) 3.578 2.713 ( -4.128 0.000 7.892) 8.906 3.043 ( 5.010 -0.000 -8.131) 9.550 3.319 ( 6.463 -0.000 -5.183) 8.285 3.446 ( 6.468 0.000 14.796) 16.148 3.521 ( -15.683 0.000 -4.278) 16.256 3.847 ( 12.831 -0.000 -11.631) 17.318 3.847 ( 9.625 -0.000 -11.005) 14.620 4.504 ( -2.978 0.000 12.932) 13.271 4.636 ( 8.974 -0.000 0.908) 9.020 4.911 ( -7.002 0.000 6.040) 9.247 4.992 ( 8.512 -0.000 -22.703) 24.246 5.117 ( 0.290 -0.000 -5.036) 5.044 5.201 ( 11.873 0.000 12.588) 17.304 5.661 ( -4.790 -0.000 -6.816) 8.331 5.728 ( -10.630 0.000 7.937) 13.266 5.953 ( -5.751 0.000 -3.734) 6.857 5.969 ( -8.454 0.000 15.258) 17.443 6.456 ( 0.792 0.000 9.215) 9.249 6.528 ( 6.902 -0.000 3.354) 7.674 6.774 ( -8.307 0.000 -5.632) 10.036 7.255 ( 0.261 -0.000 -1.697) 1.717 7.373 ( 0.502 0.000 2.577) 2.626 7.427 ( 1.846 -0.000 -1.742) 2.538 9.174 ( -0.037 0.000 7.295) 7.295 9.200 ( 2.500 -0.000 -4.587) 5.224 9.315 ( -1.709 -0.000 -3.722) 4.096 9.343 ( 0.151 0.000 1.271) 1.280 11.238 ( 3.120 0.000 15.276) 15.591 11.441 ( -7.406 0.000 3.825) 8.335 11.733 ( 4.892 -0.000 -13.517) 14.375 11.929 ( 1.883 -0.000 -2.516) 3.143 ======================= Grid point 86 (65/92) ======================= q-point: (-0.18 0.18 -0.32) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 8.814 -29.410 0.000) 30.702 1.119 ( -16.029 -16.052 0.000) 22.684 1.782 ( 0.112 11.250 -0.000) 11.250 1.915 ( -0.208 4.597 -0.000) 4.601 2.112 ( -8.064 -34.868 0.000) 35.788 2.419 ( 5.746 5.050 -0.000) 7.650 2.673 ( -7.197 -2.253 0.000) 7.542 3.312 ( -6.412 -11.741 0.000) 13.378 3.321 ( -1.860 -12.100 0.000) 12.242 3.520 ( -1.547 -0.023 0.000) 1.547 3.897 ( 2.444 -22.525 0.000) 22.657 4.182 ( 2.982 1.629 -0.000) 3.398 4.252 ( 5.073 -2.841 0.000) 5.814 4.404 ( 4.195 -0.295 -0.000) 4.205 4.534 ( -16.906 2.887 0.000) 17.151 4.972 ( 24.410 -4.562 -0.000) 24.832 5.045 ( -4.590 1.105 0.000) 4.721 5.572 ( 1.268 0.014 -0.000) 1.268 5.704 ( 10.179 18.574 -0.000) 21.180 5.781 ( -2.161 5.974 -0.000) 6.353 5.931 ( -11.992 -1.197 0.000) 12.052 6.137 ( -10.732 13.758 -0.000) 17.449 6.671 ( 4.159 13.857 -0.000) 14.467 6.963 ( 9.736 5.237 -0.000) 11.055 7.304 ( -3.456 2.306 -0.000) 4.155 7.452 ( 8.928 -8.264 0.000) 12.165 7.643 ( -1.878 1.128 -0.000) 2.191 8.111 ( -3.457 6.654 -0.000) 7.499 8.148 ( -1.435 -1.760 0.000) 2.271 9.055 ( 1.772 1.384 -0.000) 2.248 9.179 ( 0.702 1.681 -0.000) 1.822 9.568 ( -1.214 -2.918 0.000) 3.160 9.588 ( -0.995 -1.292 0.000) 1.630 11.526 ( -5.273 -4.758 0.000) 7.102 12.114 ( 4.009 2.095 -0.000) 4.524 12.352 ( -0.767 -4.357 0.000) 4.424 ======================= Grid point 87 (66/92) ======================= q-point: (-0.18 0.43 -0.57) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 5.109 -11.683 9.067) 15.646 1.910 ( 3.631 -10.464 16.023) 19.478 1.981 ( -2.887 2.644 14.978) 15.481 2.226 ( -2.093 -7.440 3.849) 8.634 2.437 ( 4.721 7.391 5.091) 10.141 2.707 ( 0.947 7.267 6.061) 9.510 3.095 ( -6.027 -13.150 6.283) 15.771 3.165 ( -4.713 -1.314 -0.846) 4.966 3.490 ( 3.816 -2.117 0.803) 4.437 3.745 ( 4.455 -3.329 -5.565) 7.868 3.947 ( 3.095 4.945 -5.677) 8.140 4.131 ( -6.171 -5.199 5.596) 9.819 4.365 ( -2.365 -13.209 -1.397) 13.492 4.500 ( -1.715 -3.311 -2.951) 4.755 4.700 ( 14.747 5.846 -2.342) 16.035 4.855 ( 3.132 -1.951 -0.956) 3.811 5.101 ( 1.084 4.031 10.688) 11.475 5.300 ( 2.219 3.825 -5.399) 6.979 5.514 ( -5.228 -2.408 6.517) 8.695 5.770 ( -5.099 1.811 1.223) 5.547 5.909 ( -3.949 7.479 0.113) 8.458 6.087 ( -5.471 1.501 4.450) 7.210 6.435 ( 5.136 7.845 1.589) 9.510 6.651 ( -1.579 6.646 -21.419) 22.482 7.067 ( 5.266 -0.505 -2.439) 5.826 7.354 ( -4.517 -2.667 -6.995) 8.744 7.402 ( -3.788 -0.030 -5.879) 6.994 7.520 ( 1.182 -0.701 -2.969) 3.272 8.769 ( 0.545 -0.190 12.287) 12.300 9.180 ( 1.346 0.033 4.972) 5.151 9.227 ( 0.932 1.619 2.324) 2.982 9.480 ( -1.389 -1.367 -3.630) 4.120 10.454 ( 6.474 9.324 24.579) 27.074 11.545 ( -6.566 -1.035 -3.589) 7.554 11.987 ( 5.212 -1.452 -2.813) 6.098 12.186 ( -1.996 -4.494 -9.605) 10.791 ======================= Grid point 88 (67/92) ======================= q-point: (-0.19 0.56 -0.56) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( -0.000 -8.763 9.179) 12.690 2.112 ( -0.000 -8.810 -0.331) 8.816 2.146 ( -0.000 -7.266 -5.797) 9.295 2.285 ( 0.000 -0.109 13.965) 13.965 2.483 ( -0.000 -2.050 -1.375) 2.468 2.840 ( 0.000 8.811 1.074) 8.876 3.107 ( 0.000 4.901 4.784) 6.849 3.233 ( 0.000 0.612 10.980) 10.997 3.567 ( -0.000 1.081 -5.909) 6.007 3.592 ( -0.000 1.405 -13.136) 13.211 4.096 ( -0.000 -8.969 -1.317) 9.065 4.128 ( 0.000 -1.418 19.314) 19.366 4.186 ( -0.000 -3.252 -8.066) 8.697 4.541 ( -0.000 -7.578 6.427) 9.936 4.794 ( -0.000 0.341 -2.385) 2.409 5.012 ( 0.000 5.321 5.607) 7.730 5.132 ( -0.000 2.728 -4.903) 5.611 5.401 ( 0.000 -0.447 16.425) 16.431 5.625 ( -0.000 -4.570 -9.081) 10.166 5.667 ( 0.000 10.036 1.546) 10.154 5.790 ( -0.000 1.482 -5.873) 6.057 6.068 ( -0.000 5.615 -14.500) 15.549 6.226 ( 0.000 -5.634 10.582) 11.988 6.531 ( -0.000 -1.004 -6.147) 6.228 6.979 ( 0.000 9.091 -7.213) 11.604 7.223 ( -0.000 -4.375 -0.742) 4.438 7.344 ( 0.000 2.013 1.904) 2.771 7.486 ( -0.000 -0.770 -2.159) 2.292 9.000 ( 0.000 -0.220 9.310) 9.313 9.279 ( 0.000 -1.126 2.592) 2.826 9.288 ( 0.000 1.826 1.488) 2.355 9.366 ( -0.000 -1.163 -4.447) 4.597 11.000 ( 0.000 9.286 19.565) 21.657 11.382 ( -0.000 1.956 -3.129) 3.690 11.949 ( -0.000 -4.407 -9.481) 10.455 11.991 ( -0.000 -4.393 -3.834) 5.831 ======================= Grid point 89 (68/92) ======================= q-point: (-0.19 -0.19 0.19) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -0.000 -0.000 -22.750) 22.750 1.636 ( -0.000 -0.000 -17.625) 17.625 2.304 ( -0.000 -0.000 -0.132) 0.132 2.381 ( -0.000 -0.000 -6.747) 6.747 2.492 ( -0.000 -0.000 -9.188) 9.188 2.879 ( -0.000 -0.000 -19.151) 19.151 2.951 ( 0.000 0.000 14.066) 14.066 3.109 ( -0.000 -0.000 -7.735) 7.735 3.221 ( -0.000 -0.000 -6.637) 6.637 3.763 ( 0.000 0.000 2.930) 2.930 3.967 ( 0.000 0.000 5.708) 5.708 4.006 ( 0.000 0.000 7.917) 7.917 4.091 ( -0.000 -0.000 -32.598) 32.598 4.364 ( -0.000 -0.000 -6.904) 6.904 5.093 ( 0.000 0.000 10.945) 10.945 5.159 ( 0.000 0.000 15.383) 15.383 5.269 ( -0.000 -0.000 -7.839) 7.839 5.382 ( -0.000 -0.000 -5.302) 5.302 5.515 ( -0.000 -0.000 -8.705) 8.705 5.733 ( -0.000 -0.000 -6.406) 6.406 5.806 ( 0.000 0.000 17.915) 17.915 6.262 ( 0.000 0.000 25.924) 25.924 6.553 ( -0.000 -0.000 -0.511) 0.511 6.622 ( -0.000 -0.000 -0.136) 0.136 6.735 ( 0.000 0.000 8.618) 8.618 7.312 ( 0.000 0.000 4.400) 4.400 7.387 ( -0.000 -0.000 -2.993) 2.993 7.405 ( 0.000 0.000 0.118) 0.118 9.069 ( -0.000 -0.000 -9.734) 9.734 9.250 ( -0.000 -0.000 -2.016) 2.016 9.295 ( 0.000 0.000 5.008) 5.008 9.339 ( -0.000 -0.000 -1.396) 1.396 11.377 ( 0.000 0.000 5.185) 5.185 11.571 ( -0.000 -0.000 -9.043) 9.043 11.659 ( 0.000 0.000 14.943) 14.943 11.855 ( -0.000 -0.000 -5.956) 5.956 ======================= Grid point 91 (69/92) ======================= q-point: (-0.19 0.31 -0.31) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -0.000 -18.867 18.178) 26.199 1.359 ( -0.000 -23.136 12.939) 26.508 1.861 ( 0.000 10.909 7.432) 13.200 2.014 ( -0.000 -19.899 6.131) 20.822 2.276 ( 0.000 -7.055 21.961) 23.067 2.506 ( -0.000 -7.724 0.101) 7.725 2.664 ( 0.000 7.430 10.913) 13.202 3.117 ( -0.000 -6.952 -5.759) 9.027 3.437 ( -0.000 -14.957 7.410) 16.692 3.490 ( -0.000 -2.173 -1.299) 2.532 4.063 ( -0.000 -11.779 -0.654) 11.797 4.127 ( -0.000 -7.449 0.735) 7.485 4.177 ( -0.000 -2.566 -0.658) 2.649 4.293 ( -0.000 6.965 -8.566) 11.040 4.633 ( 0.000 1.814 12.574) 12.705 5.030 ( 0.000 2.912 2.395) 3.770 5.384 ( -0.000 -6.763 2.326) 7.152 5.482 ( -0.000 2.602 -9.640) 9.986 5.616 ( 0.000 8.908 -9.363) 12.923 5.713 ( 0.000 5.101 4.610) 6.876 5.930 ( 0.000 8.703 3.134) 9.250 5.976 ( 0.000 13.635 -3.205) 14.007 6.679 ( 0.000 9.663 -1.078) 9.723 7.122 ( -0.000 -3.669 0.513) 3.705 7.143 ( 0.000 8.970 -5.013) 10.275 7.478 ( -0.000 -4.178 -11.063) 11.826 7.562 ( -0.000 -1.037 -6.979) 7.055 7.564 ( -0.000 -1.327 -18.993) 19.039 8.476 ( 0.000 0.570 16.753) 16.763 9.121 ( 0.000 1.046 3.147) 3.316 9.213 ( 0.000 1.737 2.301) 2.883 9.495 ( -0.000 -2.280 -2.516) 3.396 10.174 ( 0.000 17.264 37.883) 41.631 11.446 ( -0.000 -6.120 -0.207) 6.124 12.117 ( -0.000 -0.505 -3.752) 3.786 12.239 ( -0.000 -5.275 -9.630) 10.980 ======================= Grid point 100 (70/92) ======================= q-point: (-0.21 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -2.015 -0.000 0.000) 2.015 1.609 ( 7.084 0.000 -0.000) 7.084 1.898 ( -5.737 -0.000 0.000) 5.737 1.936 ( 3.141 0.000 -0.000) 3.141 2.190 ( 18.321 0.000 -0.000) 18.321 2.727 ( 7.900 0.000 -0.000) 7.900 2.957 ( 7.798 0.000 -0.000) 7.798 3.138 ( -4.559 -0.000 0.000) 4.559 3.312 ( 9.614 0.000 -0.000) 9.614 3.461 ( 5.366 0.000 -0.000) 5.366 3.767 ( 6.855 0.000 -0.000) 6.855 3.862 ( -11.025 -0.000 0.000) 11.025 3.983 ( 1.363 0.000 -0.000) 1.363 4.126 ( 9.853 0.000 -0.000) 9.853 4.247 ( -2.337 -0.000 0.000) 2.337 5.284 ( 8.556 0.000 -0.000) 8.556 5.348 ( 6.428 0.000 -0.000) 6.428 5.447 ( -4.976 -0.000 0.000) 4.976 5.716 ( -12.759 -0.000 0.000) 12.759 5.894 ( -2.147 -0.000 0.000) 2.147 6.032 ( -3.544 -0.000 0.000) 3.544 6.486 ( -10.850 -0.000 0.000) 10.850 6.722 ( -2.186 -0.000 0.000) 2.186 6.752 ( -10.108 -0.000 0.000) 10.108 7.052 ( 6.833 0.000 -0.000) 6.833 7.565 ( -1.705 -0.000 0.000) 1.705 7.590 ( 0.776 0.000 -0.000) 0.776 7.952 ( -3.667 -0.000 0.000) 3.667 8.207 ( 2.061 0.000 -0.000) 2.061 8.985 ( -2.013 -0.000 0.000) 2.013 9.147 ( -1.235 -0.000 0.000) 1.235 9.617 ( 1.841 0.000 -0.000) 1.841 9.627 ( 1.134 0.000 -0.000) 1.134 11.606 ( 0.813 0.000 -0.000) 0.813 11.972 ( -2.362 -0.000 0.000) 2.362 12.454 ( 4.363 0.000 -0.000) 4.363 ======================= Grid point 102 (71/92) ======================= q-point: (-0.21 -0.29 0.71) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 9.438 -1.590 -12.928) 16.085 2.255 ( 9.438 1.590 12.928) 16.085 2.421 ( -1.390 0.851 -10.855) 10.977 2.421 ( -1.390 -0.851 10.855) 10.977 2.866 ( 1.963 2.037 -15.480) 15.736 2.866 ( 1.963 -2.037 15.480) 15.736 3.031 ( -9.315 -0.156 -11.088) 14.482 3.031 ( -9.315 0.156 11.088) 14.482 3.344 ( 6.825 -7.148 -15.533) 18.411 3.344 ( 6.825 7.148 15.533) 18.411 3.669 ( -10.368 -3.757 -2.083) 11.223 3.669 ( -10.368 3.757 2.083) 11.223 4.426 ( 1.178 -0.533 -11.416) 11.489 4.426 ( 1.178 0.533 11.416) 11.489 4.521 ( -3.314 -5.541 -5.981) 8.801 4.521 ( -3.314 5.541 5.981) 8.801 5.247 ( -1.111 -1.977 -8.549) 8.844 5.247 ( -1.111 1.977 8.549) 8.844 5.882 ( 3.525 0.985 -14.287) 14.748 5.882 ( 3.525 -0.985 14.287) 14.748 6.299 ( 8.470 2.381 -6.105) 10.709 6.299 ( 8.470 -2.381 6.105) 10.709 6.538 ( -3.846 -7.548 -5.686) 10.203 6.538 ( -3.846 7.548 5.686) 10.203 7.121 ( 4.027 -4.329 -4.808) 7.621 7.121 ( 4.027 4.329 4.808) 7.621 7.258 ( -4.956 -1.332 -1.408) 5.321 7.258 ( -4.956 1.332 1.408) 5.321 9.177 ( -0.132 0.126 -9.009) 9.011 9.177 ( -0.132 -0.126 9.009) 9.011 9.293 ( -0.654 -0.329 -2.060) 2.187 9.293 ( -0.654 0.329 2.060) 2.187 11.283 ( -1.996 -2.756 -23.906) 24.147 11.283 ( -1.996 2.756 23.906) 24.147 11.839 ( 1.481 0.289 -3.870) 4.154 11.839 ( 1.481 -0.289 3.870) 4.154 ======================= Grid point 106 (72/92) ======================= q-point: (-0.22 0.35 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 1.321 0.000 12.403) 12.473 1.780 ( -2.344 0.000 12.219) 12.441 1.839 ( -4.714 0.000 5.841) 7.506 2.159 ( -6.641 0.000 9.742) 11.791 2.305 ( -2.174 0.000 8.198) 8.482 2.929 ( -6.892 0.000 1.900) 7.150 3.105 ( 14.506 -0.000 -1.774) 14.614 3.139 ( 10.733 -0.000 1.024) 10.781 3.411 ( 3.804 -0.000 -7.362) 8.287 3.489 ( 4.371 -0.000 -4.361) 6.174 3.839 ( 6.277 -0.000 -6.524) 9.053 3.870 ( 0.064 0.000 13.136) 13.136 4.072 ( 9.727 -0.000 -2.660) 10.085 4.272 ( 4.310 0.000 4.936) 6.552 4.683 ( 18.692 -0.000 9.833) 21.120 5.052 ( -10.615 -0.000 -14.243) 17.763 5.298 ( -9.025 -0.000 -9.914) 13.407 5.339 ( 1.013 -0.000 -7.582) 7.650 5.494 ( 2.394 0.000 5.244) 5.764 5.952 ( -4.232 0.000 8.029) 9.076 5.983 ( -8.307 0.000 2.851) 8.783 6.284 ( -7.842 0.000 2.075) 8.111 6.380 ( -19.213 0.000 0.183) 19.214 6.774 ( 1.152 0.000 5.693) 5.808 7.254 ( 10.784 -0.000 -2.001) 10.968 7.335 ( -1.620 -0.000 -20.680) 20.743 7.553 ( 1.455 -0.000 -2.492) 2.885 7.807 ( -1.864 -0.000 -6.822) 7.072 8.442 ( 0.543 0.000 14.485) 14.495 9.005 ( 0.454 0.000 3.706) 3.734 9.157 ( -0.755 0.000 2.357) 2.475 9.572 ( 0.204 -0.000 -2.822) 2.830 9.824 ( 0.230 0.000 13.580) 13.582 11.693 ( 5.622 -0.000 1.609) 5.848 11.900 ( -4.488 0.000 -0.417) 4.508 12.440 ( 1.322 -0.000 -6.867) 6.993 ======================= Grid point 110 (73/92) ======================= q-point: (-0.23 0.23 -0.52) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 11.328 -12.808 0.000) 17.099 1.593 ( -5.271 -2.433 0.000) 5.805 1.659 ( -4.619 1.696 -0.000) 4.921 1.906 ( -6.028 1.436 0.000) 6.197 2.065 ( -1.105 4.882 -0.000) 5.006 2.725 ( -6.503 -9.164 0.000) 11.237 2.904 ( 4.477 -17.566 0.000) 18.128 3.518 ( -3.256 -0.293 0.000) 3.269 3.564 ( 0.840 -5.269 0.000) 5.335 3.609 ( -0.160 -6.525 0.000) 6.527 3.891 ( 12.764 13.016 -0.000) 18.230 4.049 ( 6.151 1.414 -0.000) 6.311 4.300 ( 4.597 0.485 -0.000) 4.622 4.308 ( 12.730 -4.127 -0.000) 13.383 4.771 ( 3.143 -19.111 0.000) 19.368 4.963 ( -17.465 -5.024 0.000) 18.173 5.159 ( -7.260 0.487 0.000) 7.276 5.289 ( 0.129 6.578 -0.000) 6.580 5.536 ( 2.500 -0.479 -0.000) 2.545 5.762 ( -4.248 3.172 -0.000) 5.302 5.960 ( -1.554 17.135 -0.000) 17.205 6.188 ( 1.057 5.456 -0.000) 5.557 6.226 ( -9.282 9.856 -0.000) 13.539 6.754 ( 4.859 -0.051 -0.000) 4.859 7.338 ( 5.034 -8.620 0.000) 9.982 7.555 ( -2.647 -2.508 0.000) 3.647 7.649 ( -2.853 4.182 -0.000) 5.063 7.960 ( 3.868 6.018 -0.000) 7.153 8.209 ( -1.451 -0.960 0.000) 1.740 8.992 ( 1.944 0.549 -0.000) 2.020 9.139 ( 0.362 1.053 -0.000) 1.114 9.627 ( -0.784 -0.613 0.000) 0.995 9.627 ( -0.655 -1.094 0.000) 1.275 11.691 ( 0.180 -6.327 0.000) 6.330 11.947 ( 2.914 5.816 -0.000) 6.505 12.468 ( -1.961 -3.097 0.000) 3.665 ======================= Grid point 111 (74/92) ======================= q-point: (-0.23 0.48 -0.77) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 9.903 0.000 10.918) 14.740 1.981 ( 0.424 0.000 12.479) 12.486 1.997 ( -4.212 0.000 15.758) 16.312 2.211 ( -3.091 0.000 15.311) 15.620 2.487 ( -4.474 0.000 9.775) 10.750 2.708 ( -7.578 0.000 -4.540) 8.834 3.230 ( 0.224 -0.000 -9.552) 9.555 3.311 ( 3.699 -0.000 -3.172) 4.873 3.403 ( 5.287 -0.000 0.450) 5.307 3.642 ( 7.411 0.000 10.070) 12.503 3.787 ( 5.334 -0.000 -9.334) 10.751 4.135 ( 7.613 -0.000 -1.257) 7.716 4.273 ( 15.037 -0.000 -4.786) 15.780 4.514 ( 3.174 0.000 9.673) 10.180 4.533 ( -8.332 -0.000 -12.570) 15.080 4.928 ( -5.594 0.000 4.136) 6.957 5.157 ( 2.255 -0.000 -9.841) 10.096 5.283 ( 3.988 0.000 8.856) 9.713 5.668 ( -0.513 0.000 8.462) 8.478 5.833 ( -7.680 0.000 0.667) 7.709 5.970 ( -12.599 0.000 3.737) 13.141 6.147 ( 3.071 0.000 4.271) 5.260 6.158 ( -5.581 0.000 -0.619) 5.615 6.757 ( -7.882 -0.000 -20.149) 21.636 6.983 ( 3.674 0.000 2.908) 4.685 7.375 ( 4.774 -0.000 -2.911) 5.592 7.498 ( 0.794 -0.000 -4.413) 4.484 7.533 ( -5.805 -0.000 -10.380) 11.893 8.751 ( 1.184 0.000 12.540) 12.596 9.142 ( 2.075 0.000 5.780) 6.141 9.195 ( 0.083 0.000 1.744) 1.746 9.512 ( -0.213 -0.000 -3.248) 3.255 10.246 ( 4.828 0.000 21.687) 22.218 11.727 ( -8.466 0.000 -3.135) 9.028 11.863 ( 6.498 -0.000 0.914) 6.562 12.252 ( 0.121 -0.000 -11.640) 11.641 ======================= Grid point 116 (75/92) ======================= q-point: (-0.24 0.37 -0.51) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -4.776 -11.277 11.584) 16.858 1.624 ( 8.497 -17.607 8.444) 21.296 1.713 ( -0.890 3.743 9.747) 10.479 2.002 ( -1.706 4.515 15.145) 15.895 2.291 ( 10.629 11.301 6.890) 16.975 2.616 ( -3.658 -2.465 2.237) 4.946 2.960 ( -4.064 -26.823 2.618) 27.255 3.299 ( -3.812 -6.402 -9.409) 12.002 3.513 ( 0.391 -0.628 -1.233) 1.438 3.747 ( -1.653 -8.833 7.661) 11.809 4.054 ( 4.202 6.022 -3.074) 7.961 4.089 ( 1.574 3.549 -4.236) 5.746 4.386 ( -1.158 -16.774 -1.116) 16.851 4.523 ( 5.851 -0.575 7.657) 9.654 4.584 ( -8.306 -9.395 -0.719) 12.561 4.954 ( 3.803 -2.267 -0.264) 4.435 5.083 ( 9.861 13.699 -5.312) 17.695 5.304 ( 3.330 0.250 3.210) 4.632 5.496 ( -4.511 6.722 -6.338) 10.282 5.718 ( -4.338 3.605 3.665) 6.726 5.867 ( -7.258 13.007 3.447) 15.289 6.007 ( -9.765 -1.402 3.127) 10.349 6.390 ( 9.359 12.677 1.511) 15.830 6.903 ( 5.648 2.169 -2.233) 6.449 7.209 ( -2.496 0.087 -9.271) 9.602 7.487 ( 0.881 -3.431 -5.690) 6.702 7.583 ( 0.233 0.151 -2.961) 2.974 7.650 ( -4.316 0.736 -17.529) 18.067 8.479 ( -0.079 0.336 15.650) 15.654 9.082 ( 1.613 0.891 4.076) 4.473 9.176 ( 0.452 1.423 2.274) 2.721 9.543 ( -0.903 -1.142 -2.468) 2.865 9.934 ( 3.098 4.194 23.180) 23.759 11.609 ( -4.724 -4.169 -2.332) 6.718 12.042 ( 6.209 1.330 -2.176) 6.712 12.353 ( -2.604 -3.413 -5.990) 7.369 ======================= Grid point 117 (76/92) ======================= q-point: ( 0.76 -0.38 0.24) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 1.288 0.000 8.281) 8.380 2.229 ( 8.241 -0.000 -5.747) 10.047 2.233 ( -5.692 0.000 9.654) 11.207 2.378 ( -2.659 0.000 4.959) 5.627 2.525 ( -2.976 0.000 1.278) 3.239 2.650 ( 0.217 0.000 6.374) 6.378 3.155 ( 4.516 0.000 6.346) 7.789 3.157 ( -5.332 0.000 -3.380) 6.313 3.487 ( 6.711 -0.000 -5.927) 8.954 3.626 ( -4.886 -0.000 -8.436) 9.749 4.044 ( 7.983 -0.000 5.138) 9.494 4.165 ( 3.642 -0.000 -16.662) 17.056 4.171 ( 2.612 0.000 4.604) 5.293 4.564 ( 13.559 -0.000 2.038) 13.711 4.719 ( -6.913 0.000 12.054) 13.895 5.014 ( 1.221 0.000 4.150) 4.326 5.144 ( 6.890 -0.000 -2.108) 7.205 5.446 ( -7.867 0.000 18.053) 19.693 5.508 ( -7.726 -0.000 -12.297) 14.523 5.796 ( -2.602 -0.000 -6.012) 6.551 5.827 ( -4.487 0.000 0.958) 4.588 6.037 ( -2.317 -0.000 -6.793) 7.177 6.293 ( -3.357 0.000 2.615) 4.255 6.441 ( 9.243 -0.000 4.864) 10.445 6.946 ( -5.472 -0.000 -9.197) 10.702 7.311 ( -1.932 -0.000 -3.540) 4.033 7.319 ( -1.274 0.000 1.634) 2.072 7.470 ( 2.303 -0.000 -2.442) 3.356 9.000 ( 0.525 0.000 9.496) 9.510 9.237 ( 1.868 -0.000 0.263) 1.886 9.284 ( 0.755 0.000 4.178) 4.246 9.409 ( -1.845 -0.000 -4.653) 5.006 10.837 ( 5.476 0.000 21.521) 22.207 11.459 ( -8.063 0.000 -3.573) 8.819 11.965 ( 2.847 -0.000 -2.968) 4.113 12.010 ( 1.948 -0.000 -10.892) 11.065 ======================= Grid point 119 (77/92) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( -0.000 -0.000 -13.342) 13.342 1.986 ( -0.000 -0.000 -16.297) 16.297 2.277 ( 0.000 0.000 1.328) 1.328 2.455 ( -0.000 -0.000 -2.124) 2.124 2.637 ( 0.000 0.000 15.783) 15.783 2.637 ( -0.000 -0.000 -4.238) 4.238 3.182 ( 0.000 0.000 2.942) 2.942 3.254 ( -0.000 -0.000 -16.162) 16.162 3.392 ( -0.000 -0.000 -9.321) 9.321 3.522 ( 0.000 0.000 16.175) 16.175 3.959 ( -0.000 -0.000 -6.840) 6.840 4.040 ( -0.000 -0.000 -7.614) 7.614 4.419 ( 0.000 0.000 3.632) 3.632 4.787 ( -0.000 -0.000 -30.374) 30.374 4.845 ( 0.000 0.000 12.359) 12.359 4.897 ( 0.000 0.000 8.911) 8.911 5.305 ( 0.000 0.000 25.057) 25.057 5.373 ( -0.000 -0.000 -5.301) 5.301 5.491 ( -0.000 -0.000 -4.660) 4.660 5.678 ( -0.000 -0.000 -6.441) 6.441 5.823 ( 0.000 0.000 18.812) 18.812 5.884 ( -0.000 -0.000 -6.065) 6.065 6.521 ( 0.000 0.000 11.414) 11.414 6.607 ( 0.000 0.000 1.539) 1.539 6.633 ( -0.000 -0.000 -7.845) 7.845 7.258 ( 0.000 0.000 0.670) 0.670 7.376 ( 0.000 0.000 2.600) 2.600 7.444 ( -0.000 -0.000 -2.493) 2.493 9.172 ( 0.000 0.000 6.853) 6.853 9.246 ( -0.000 -0.000 -7.323) 7.323 9.276 ( -0.000 -0.000 -0.457) 0.457 9.344 ( 0.000 0.000 1.129) 1.129 11.314 ( 0.000 0.000 18.061) 18.061 11.319 ( 0.000 0.000 0.277) 0.277 11.776 ( -0.000 -0.000 -10.418) 10.418 11.961 ( -0.000 -0.000 -4.215) 4.215 ======================= Grid point 121 (78/92) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -0.000 -21.308 0.000) 21.308 1.207 ( -0.000 -26.417 0.000) 26.417 1.783 ( 0.000 12.178 -0.000) 12.178 1.913 ( 0.000 5.967 -0.000) 5.967 1.987 ( -0.000 -48.750 0.000) 48.750 2.500 ( -0.000 -7.197 0.000) 7.197 2.564 ( 0.000 3.144 -0.000) 3.144 3.239 ( -0.000 -8.973 0.000) 8.973 3.302 ( -0.000 -13.039 0.000) 13.039 3.504 ( -0.000 -0.785 0.000) 0.785 4.073 ( -0.000 -10.355 0.000) 10.355 4.091 ( -0.000 -14.397 0.000) 14.397 4.212 ( 0.000 1.846 -0.000) 1.846 4.431 ( 0.000 8.147 -0.000) 8.147 4.453 ( -0.000 -0.644 0.000) 0.644 4.994 ( 0.000 1.129 -0.000) 1.129 5.358 ( -0.000 -6.754 0.000) 6.754 5.585 ( -0.000 -0.005 0.000) 0.005 5.650 ( 0.000 4.526 -0.000) 4.526 5.755 ( 0.000 6.928 -0.000) 6.928 5.855 ( 0.000 13.732 -0.000) 13.732 6.049 ( 0.000 21.622 -0.000) 21.622 6.687 ( 0.000 10.206 -0.000) 10.206 7.117 ( -0.000 -2.574 0.000) 2.574 7.180 ( 0.000 6.211 -0.000) 6.211 7.593 ( -0.000 -0.675 0.000) 0.675 7.693 ( 0.000 4.168 -0.000) 4.168 7.995 ( 0.000 2.179 -0.000) 2.179 8.132 ( -0.000 -1.880 0.000) 1.880 9.075 ( 0.000 1.466 -0.000) 1.466 9.187 ( 0.000 1.929 -0.000) 1.929 9.555 ( -0.000 -3.598 0.000) 3.598 9.576 ( -0.000 -1.505 0.000) 1.505 11.449 ( -0.000 -7.888 0.000) 7.888 12.157 ( 0.000 0.364 -0.000) 0.364 12.357 ( -0.000 -1.888 0.000) 1.888 ======================= Grid point 122 (79/92) ======================= q-point: (-0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 0.000 -8.741 12.487) 15.242 1.938 ( 0.000 5.790 15.301) 16.360 2.004 ( -0.000 -16.977 10.544) 19.985 2.191 ( 0.000 -9.164 3.084) 9.669 2.548 ( -0.000 1.026 -1.588) 1.890 2.715 ( -0.000 9.516 9.142) 13.195 2.967 ( 0.000 -6.481 10.531) 12.365 3.124 ( 0.000 -1.997 -1.169) 2.314 3.533 ( 0.000 -1.389 3.727) 3.978 3.816 ( -0.000 -6.425 -5.928) 8.742 3.973 ( 0.000 4.862 -4.054) 6.331 4.036 ( 0.000 -5.201 3.811) 6.448 4.306 ( 0.000 -12.788 -3.539) 13.268 4.487 ( 0.000 -13.741 0.183) 13.742 4.895 ( 0.000 2.505 10.354) 10.652 4.946 ( -0.000 3.135 -6.572) 7.282 5.117 ( 0.000 9.357 1.806) 9.529 5.207 ( 0.000 12.304 -4.173) 12.992 5.610 ( 0.000 9.458 4.800) 10.606 5.631 ( 0.000 -8.337 3.236) 8.943 5.840 ( 0.000 5.502 1.370) 5.670 6.038 ( 0.000 -4.053 7.365) 8.406 6.467 ( 0.000 3.688 -9.708) 10.385 6.669 ( -0.000 10.561 -14.693) 18.094 7.202 ( -0.000 1.297 -14.064) 14.124 7.204 ( 0.000 -2.036 2.355) 3.113 7.372 ( 0.000 -0.563 -4.781) 4.814 7.533 ( 0.000 -1.079 -2.410) 2.641 8.775 ( -0.000 -0.350 12.432) 12.437 9.195 ( 0.000 0.003 4.706) 4.706 9.240 ( 0.000 1.513 2.890) 3.262 9.460 ( 0.000 -1.466 -4.104) 4.358 10.532 ( 0.000 11.099 25.430) 27.746 11.466 ( 0.000 -1.058 -4.540) 4.662 12.066 ( 0.000 -2.218 -3.278) 3.958 12.146 ( -0.000 -4.693 -9.155) 10.288 ======================= Grid point 135 (80/92) ======================= q-point: (-0.29 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 2.884 0.000 -0.000) 2.884 1.631 ( -2.162 -0.000 0.000) 2.162 1.781 ( -5.041 -0.000 0.000) 5.041 2.001 ( -0.144 -0.000 0.000) 0.144 2.265 ( -9.343 -0.000 0.000) 9.343 2.897 ( -2.565 -0.000 0.000) 2.565 3.134 ( 11.997 0.000 -0.000) 11.997 3.139 ( 11.179 0.000 -0.000) 11.179 3.497 ( 6.558 0.000 -0.000) 6.558 3.583 ( 8.294 0.000 -0.000) 8.294 3.651 ( -7.338 -0.000 0.000) 7.338 3.910 ( 6.396 0.000 -0.000) 6.396 4.097 ( 9.065 0.000 -0.000) 9.065 4.228 ( 0.898 0.000 -0.000) 0.898 4.578 ( 25.019 0.000 -0.000) 25.019 5.297 ( -7.256 -0.000 0.000) 7.256 5.313 ( -7.064 -0.000 0.000) 7.064 5.443 ( -11.596 -0.000 0.000) 11.596 5.470 ( 4.481 0.000 -0.000) 4.481 5.828 ( -4.012 -0.000 0.000) 4.012 5.936 ( -7.653 -0.000 0.000) 7.653 6.263 ( -5.997 -0.000 0.000) 5.997 6.379 ( -19.717 -0.000 0.000) 19.717 6.712 ( 0.007 0.000 -0.000) 0.007 7.278 ( 11.358 0.000 -0.000) 11.358 7.580 ( 1.554 0.000 -0.000) 1.554 7.613 ( -0.213 -0.000 0.000) 0.213 7.880 ( -1.991 -0.000 0.000) 1.991 8.232 ( 0.217 0.000 -0.000) 0.217 8.964 ( 0.154 0.000 -0.000) 0.154 9.130 ( -0.429 -0.000 0.000) 0.429 9.639 ( 0.369 0.000 -0.000) 0.369 9.640 ( 0.083 0.000 -0.000) 0.083 11.675 ( 5.759 0.000 -0.000) 5.759 11.904 ( -4.025 -0.000 0.000) 4.025 12.511 ( 0.992 0.000 -0.000) 0.992 ======================= Grid point 141 (81/92) ======================= q-point: (-0.29 0.42 -0.71) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 17.720 -0.000 7.179) 19.119 1.706 ( -3.849 0.000 11.341) 11.976 1.765 ( -1.509 0.000 7.348) 7.501 1.963 ( -8.699 0.000 7.821) 11.698 2.199 ( -6.790 0.000 14.940) 16.411 2.759 ( -7.457 0.000 -0.599) 7.481 3.356 ( 6.922 -0.000 0.038) 6.922 3.379 ( 8.207 -0.000 -3.237) 8.823 3.427 ( -2.552 -0.000 -8.240) 8.627 3.582 ( 7.903 -0.000 -0.081) 7.904 3.961 ( 4.975 -0.000 -6.408) 8.113 3.972 ( 4.972 0.000 12.954) 13.876 4.329 ( 13.035 -0.000 -1.518) 13.124 4.365 ( 6.188 0.000 5.791) 8.475 4.824 ( -8.994 -0.000 -13.814) 16.484 4.895 ( -1.764 -0.000 -1.377) 2.238 5.247 ( 2.097 -0.000 -3.001) 3.661 5.320 ( -1.824 0.000 -0.401) 1.867 5.471 ( -5.198 0.000 3.684) 6.371 5.791 ( -6.894 0.000 3.655) 7.803 5.838 ( -7.246 0.000 7.841) 10.676 6.091 ( -2.601 0.000 1.390) 2.950 6.171 ( -5.027 0.000 -0.641) 5.067 6.809 ( 2.668 0.000 4.667) 5.375 7.287 ( -3.238 -0.000 -19.927) 20.188 7.446 ( 6.684 -0.000 -3.428) 7.511 7.572 ( 0.257 -0.000 -2.561) 2.574 7.737 ( -4.373 -0.000 -9.277) 10.257 8.460 ( 0.948 0.000 15.108) 15.138 9.034 ( 1.953 0.000 4.168) 4.603 9.152 ( 0.221 0.000 2.023) 2.035 9.569 ( -0.516 -0.000 -2.365) 2.420 9.849 ( 1.926 0.000 15.411) 15.531 11.782 ( -6.301 0.000 -1.950) 6.596 11.847 ( 8.444 -0.000 0.569) 8.463 12.437 ( -1.484 -0.000 -5.997) 6.178 ======================= Grid point 146 (82/92) ======================= q-point: (-0.30 0.30 -0.45) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -9.965 -13.741 0.000) 16.974 1.547 ( 8.410 -22.583 0.000) 24.098 1.603 ( -1.317 6.948 -0.000) 7.072 1.804 ( -3.022 7.164 -0.000) 7.776 2.212 ( 14.114 11.771 -0.000) 18.378 2.598 ( -4.574 -5.677 0.000) 7.291 2.945 ( -1.950 -31.006 0.000) 31.068 3.492 ( 0.430 -2.666 0.000) 2.700 3.525 ( -6.249 -8.632 0.000) 10.656 3.554 ( -1.355 -6.078 0.000) 6.227 4.102 ( 6.333 8.749 -0.000) 10.801 4.142 ( 2.684 2.389 -0.000) 3.593 4.410 ( 4.732 -0.247 -0.000) 4.738 4.411 ( -1.173 -17.175 0.000) 17.215 4.610 ( -13.446 -13.516 0.000) 19.065 5.002 ( 18.090 4.434 -0.000) 18.625 5.026 ( -4.727 0.735 0.000) 4.783 5.350 ( 4.525 14.446 -0.000) 15.138 5.573 ( 1.092 -0.154 -0.000) 1.102 5.676 ( -3.459 4.545 -0.000) 5.711 5.810 ( -9.848 18.181 -0.000) 20.677 5.970 ( -12.280 -1.558 0.000) 12.379 6.376 ( 9.451 14.305 -0.000) 17.145 6.913 ( 9.035 0.873 -0.000) 9.077 7.306 ( -7.125 -1.152 0.000) 7.218 7.556 ( 3.045 -3.096 0.000) 4.342 7.622 ( -0.143 1.132 -0.000) 1.141 7.993 ( -0.949 4.886 -0.000) 4.977 8.178 ( -1.230 -1.276 0.000) 1.772 9.032 ( 1.585 0.861 -0.000) 1.804 9.148 ( 0.406 1.341 -0.000) 1.402 9.609 ( -0.724 -0.882 0.000) 1.141 9.615 ( -0.351 -1.868 0.000) 1.901 11.635 ( -3.845 -5.531 0.000) 6.736 12.067 ( 6.394 2.560 -0.000) 6.888 12.419 ( -2.336 -2.562 0.000) 3.467 ======================= Grid point 147 (83/92) ======================= q-point: ( 0.70 -0.45 0.30) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 1.118 0.000 9.405) 9.471 1.915 ( -3.078 0.000 15.837) 16.133 2.186 ( 18.259 -0.000 6.607) 19.417 2.199 ( 1.204 0.000 14.917) 14.965 2.415 ( -2.111 0.000 15.415) 15.559 2.581 ( -4.183 -0.000 -3.967) 5.765 3.182 ( -2.888 -0.000 -6.422) 7.042 3.245 ( -9.994 0.000 -5.800) 11.555 3.502 ( 3.615 0.000 4.551) 5.812 3.810 ( 7.939 -0.000 3.661) 8.742 3.842 ( 0.219 -0.000 -10.856) 10.858 4.200 ( -2.147 0.000 6.567) 6.909 4.448 ( 0.765 -0.000 -7.905) 7.942 4.592 ( 4.601 -0.000 -2.061) 5.041 4.606 ( 15.496 -0.000 -7.299) 17.129 4.897 ( 1.286 0.000 9.258) 9.347 5.144 ( -12.458 0.000 7.173) 14.376 5.204 ( -1.779 -0.000 -4.585) 4.918 5.502 ( -6.082 0.000 8.701) 10.615 5.798 ( -1.395 0.000 3.115) 3.413 5.802 ( -3.677 0.000 2.471) 4.430 6.082 ( -1.451 0.000 2.375) 2.783 6.334 ( 10.880 -0.000 5.095) 12.014 6.592 ( -6.814 -0.000 -22.945) 23.935 7.073 ( 5.054 -0.000 -2.906) 5.830 7.379 ( -8.158 -0.000 -8.414) 11.719 7.401 ( -1.339 -0.000 -5.148) 5.319 7.527 ( 1.512 -0.000 -2.885) 3.257 8.773 ( 0.766 0.000 12.472) 12.496 9.180 ( 1.343 0.000 5.447) 5.610 9.209 ( 1.018 0.000 2.109) 2.342 9.494 ( -1.312 -0.000 -3.434) 3.676 10.363 ( 5.170 0.000 23.561) 24.122 11.556 ( -6.776 -0.000 -5.199) 8.541 12.001 ( 6.152 -0.000 -1.405) 6.311 12.231 ( -1.976 -0.000 -9.313) 9.520 ======================= Grid point 152 (84/92) ======================= q-point: (-0.31 0.44 -0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 0.000 -14.450 15.672) 21.317 1.672 ( 0.000 4.251 8.904) 9.867 1.772 ( -0.000 -15.349 10.487) 18.589 1.962 ( 0.000 8.089 15.503) 17.486 2.536 ( 0.000 3.603 5.524) 6.595 2.538 ( 0.000 3.966 1.519) 4.247 2.849 ( -0.000 -30.966 0.265) 30.967 3.250 ( -0.000 -6.704 -9.405) 11.550 3.518 ( -0.000 -0.294 -0.234) 0.376 3.722 ( -0.000 -13.270 10.436) 16.882 4.093 ( 0.000 9.510 -5.484) 10.978 4.101 ( -0.000 3.330 -5.871) 6.750 4.358 ( -0.000 -15.576 -2.116) 15.719 4.475 ( -0.000 -21.319 1.168) 21.351 4.615 ( 0.000 0.363 12.137) 12.142 4.973 ( 0.000 3.427 0.029) 3.427 5.305 ( 0.000 20.450 -7.769) 21.876 5.325 ( 0.000 16.579 -6.486) 17.802 5.511 ( 0.000 4.690 0.888) 4.773 5.570 ( -0.000 -6.418 1.599) 6.614 5.759 ( 0.000 7.637 6.002) 9.713 5.907 ( 0.000 -1.117 5.535) 5.647 6.494 ( 0.000 9.106 1.241) 9.190 6.989 ( -0.000 6.298 -9.986) 11.806 7.162 ( 0.000 -1.084 1.278) 1.676 7.514 ( -0.000 -0.398 -7.997) 8.007 7.580 ( -0.000 -0.805 -10.097) 10.129 7.584 ( -0.000 -0.706 -13.679) 13.698 8.476 ( 0.000 -0.380 16.317) 16.321 9.100 ( 0.000 0.963 3.997) 4.111 9.181 ( 0.000 1.413 2.451) 2.829 9.532 ( -0.000 -1.373 -2.764) 3.086 9.972 ( 0.000 5.628 25.943) 26.547 11.551 ( -0.000 -4.352 -3.150) 5.373 12.124 ( -0.000 -0.166 -2.118) 2.124 12.315 ( -0.000 -2.773 -6.521) 7.086 ======================= Grid point 153 (85/92) ======================= q-point: ( 0.69 -0.31 0.31) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( 0.000 0.000 6.172) 6.172 2.162 ( 0.000 0.000 5.043) 5.043 2.351 ( 0.000 0.000 7.061) 7.061 2.389 ( -0.000 -0.000 -10.605) 10.605 2.486 ( -0.000 -0.000 -0.803) 0.803 2.649 ( 0.000 0.000 4.078) 4.078 3.052 ( 0.000 0.000 6.061) 6.061 3.216 ( 0.000 0.000 10.859) 10.859 3.565 ( -0.000 -0.000 -14.038) 14.038 3.567 ( -0.000 -0.000 -5.750) 5.750 4.148 ( 0.000 0.000 19.153) 19.153 4.205 ( -0.000 -0.000 -14.176) 14.176 4.212 ( -0.000 -0.000 -5.801) 5.801 4.619 ( 0.000 0.000 6.695) 6.695 4.804 ( -0.000 -0.000 -0.237) 0.237 4.957 ( 0.000 0.000 8.037) 8.037 5.092 ( -0.000 -0.000 -0.042) 0.042 5.417 ( 0.000 0.000 20.176) 20.176 5.555 ( -0.000 -0.000 -1.026) 1.026 5.674 ( -0.000 -0.000 -16.044) 16.044 5.770 ( -0.000 -0.000 -2.195) 2.195 6.013 ( -0.000 -0.000 -12.865) 12.865 6.281 ( 0.000 0.000 11.054) 11.054 6.556 ( 0.000 0.000 3.371) 3.371 6.872 ( -0.000 -0.000 -14.102) 14.102 7.283 ( -0.000 -0.000 -2.945) 2.945 7.304 ( 0.000 0.000 4.031) 4.031 7.493 ( -0.000 -0.000 -2.345) 2.345 9.005 ( 0.000 0.000 9.245) 9.245 9.267 ( 0.000 0.000 1.303) 1.303 9.291 ( 0.000 0.000 3.775) 3.775 9.378 ( -0.000 -0.000 -5.421) 5.421 10.906 ( 0.000 0.000 21.294) 21.294 11.363 ( -0.000 -0.000 -4.227) 4.227 11.994 ( -0.000 -0.000 -10.191) 10.191 12.035 ( -0.000 -0.000 -2.933) 2.933 ======================= Grid point 171 (86/92) ======================= q-point: (-0.36 0.36 -0.64) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 22.075 0.000 -0.000) 22.075 1.575 ( -2.610 -0.000 0.000) 2.610 1.689 ( -3.586 -0.000 0.000) 3.586 1.887 ( -9.890 -0.000 0.000) 9.890 2.014 ( -10.650 -0.000 0.000) 10.650 2.760 ( -6.984 -0.000 0.000) 6.984 3.377 ( 9.574 0.000 -0.000) 9.574 3.418 ( 9.772 0.000 -0.000) 9.772 3.509 ( -1.914 -0.000 0.000) 1.914 3.631 ( 1.714 0.000 -0.000) 1.714 3.768 ( 8.380 0.000 -0.000) 8.380 4.031 ( 4.891 0.000 -0.000) 4.891 4.295 ( 5.116 0.000 -0.000) 5.116 4.344 ( 13.183 0.000 -0.000) 13.183 4.921 ( 2.551 0.000 -0.000) 2.551 5.061 ( -11.989 -0.000 0.000) 11.989 5.154 ( -7.395 -0.000 0.000) 7.395 5.306 ( -1.176 -0.000 0.000) 1.176 5.542 ( 2.390 0.000 -0.000) 2.390 5.718 ( -10.180 -0.000 0.000) 10.180 5.729 ( -5.056 -0.000 0.000) 5.056 6.078 ( -4.167 -0.000 0.000) 4.167 6.179 ( -5.446 -0.000 0.000) 5.446 6.755 ( 4.945 0.000 -0.000) 4.945 7.488 ( 7.795 0.000 -0.000) 7.795 7.519 ( -8.075 -0.000 0.000) 8.075 7.599 ( 0.172 0.000 -0.000) 0.172 7.900 ( 2.758 0.000 -0.000) 2.758 8.219 ( -1.230 -0.000 0.000) 1.230 8.987 ( 1.732 0.000 -0.000) 1.732 9.128 ( 0.199 0.000 -0.000) 0.199 9.633 ( -0.641 -0.000 0.000) 0.641 9.638 ( -0.291 -0.000 0.000) 0.291 11.803 ( -5.285 -0.000 0.000) 5.285 11.840 ( 9.278 0.000 -0.000) 9.278 12.499 ( -1.895 -0.000 0.000) 1.895 ======================= Grid point 178 (87/92) ======================= q-point: (-0.37 0.49 -0.63) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -2.339 0.000 9.937) 10.209 1.688 ( -0.613 0.000 5.525) 5.559 1.852 ( -1.887 0.000 16.257) 16.366 2.047 ( -6.463 0.000 16.226) 17.466 2.051 ( 24.331 -0.000 5.349) 24.912 2.627 ( -5.122 0.000 -0.611) 5.159 3.350 ( -2.345 -0.000 -9.135) 9.431 3.383 ( -7.823 -0.000 -6.324) 10.060 3.467 ( 2.732 -0.000 -1.856) 3.303 3.767 ( 7.776 -0.000 4.383) 8.927 4.001 ( -1.498 0.000 8.337) 8.471 4.036 ( 1.963 -0.000 -7.024) 7.293 4.525 ( 7.268 0.000 9.111) 11.655 4.551 ( 7.071 -0.000 -3.902) 8.076 4.770 ( 4.256 -0.000 -6.646) 7.892 4.827 ( -1.572 -0.000 -2.858) 3.262 5.128 ( -10.886 0.000 -3.720) 11.504 5.231 ( -9.905 0.000 12.103) 15.639 5.383 ( 3.050 -0.000 -8.518) 9.047 5.712 ( -3.893 0.000 5.718) 6.917 5.715 ( -2.072 0.000 5.005) 5.416 6.028 ( -7.813 0.000 2.518) 8.209 6.247 ( 11.400 -0.000 2.875) 11.757 6.884 ( 3.647 -0.000 -3.831) 5.289 7.209 ( -3.363 -0.000 -9.860) 10.417 7.518 ( 0.385 -0.000 -5.442) 5.456 7.581 ( 0.842 -0.000 -2.147) 2.307 7.640 ( -4.149 -0.000 -16.430) 16.945 8.476 ( 0.511 0.000 15.936) 15.945 9.073 ( 1.513 0.000 4.311) 4.569 9.161 ( 0.444 0.000 2.200) 2.244 9.554 ( -0.726 -0.000 -2.486) 2.590 9.896 ( 2.191 0.000 19.467) 19.590 11.654 ( -5.089 0.000 -3.728) 6.308 12.026 ( 7.697 -0.000 -0.942) 7.755 12.386 ( -2.936 -0.000 -5.329) 6.084 ======================= Grid point 183 (88/92) ======================= q-point: (-0.38 0.38 -0.37) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -0.000 -16.752 0.000) 16.752 1.590 ( 0.000 7.592 -0.000) 7.592 1.638 ( -0.000 -18.398 0.000) 18.398 1.773 ( 0.000 8.768 -0.000) 8.768 2.483 ( 0.000 1.266 -0.000) 1.266 2.518 ( 0.000 4.350 -0.000) 4.350 2.865 ( -0.000 -38.230 0.000) 38.230 3.440 ( -0.000 -10.429 0.000) 10.429 3.517 ( -0.000 -0.523 0.000) 0.523 3.521 ( -0.000 -9.254 0.000) 9.254 4.156 ( 0.000 9.027 -0.000) 9.027 4.169 ( 0.000 2.379 -0.000) 2.379 4.400 ( -0.000 -12.849 0.000) 12.849 4.457 ( -0.000 -23.056 0.000) 23.056 4.465 ( -0.000 -0.514 0.000) 0.514 4.974 ( 0.000 0.856 -0.000) 0.856 5.321 ( 0.000 27.978 -0.000) 27.978 5.409 ( 0.000 10.636 -0.000) 10.636 5.585 ( -0.000 -0.003 0.000) 0.003 5.599 ( 0.000 4.103 -0.000) 4.103 5.634 ( 0.000 5.128 -0.000) 5.128 5.830 ( 0.000 2.485 -0.000) 2.485 6.478 ( 0.000 10.682 -0.000) 10.682 7.085 ( 0.000 3.412 -0.000) 3.412 7.151 ( -0.000 -1.112 0.000) 1.112 7.605 ( -0.000 -0.505 0.000) 0.505 7.626 ( 0.000 2.628 -0.000) 2.628 7.964 ( 0.000 1.050 -0.000) 1.050 8.164 ( -0.000 -1.365 0.000) 1.365 9.050 ( 0.000 0.967 -0.000) 0.967 9.153 ( 0.000 1.439 -0.000) 1.439 9.601 ( -0.000 -0.991 0.000) 0.991 9.612 ( -0.000 -2.236 0.000) 2.236 11.585 ( -0.000 -5.795 0.000) 5.795 12.147 ( 0.000 0.671 -0.000) 0.671 12.388 ( -0.000 -1.308 0.000) 1.308 ======================= Grid point 184 (89/92) ======================= q-point: ( 0.62 -0.38 0.37) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 0.000 0.000 9.813) 9.813 1.880 ( 0.000 0.000 15.422) 15.422 2.218 ( 0.000 0.000 10.519) 10.519 2.395 ( 0.000 0.000 21.505) 21.505 2.486 ( 0.000 0.000 0.789) 0.789 2.530 ( -0.000 -0.000 -1.334) 1.334 3.043 ( -0.000 -0.000 -5.988) 5.988 3.149 ( -0.000 -0.000 -4.267) 4.267 3.543 ( 0.000 0.000 5.815) 5.815 3.840 ( -0.000 -0.000 -12.182) 12.182 3.927 ( 0.000 0.000 0.306) 0.306 4.133 ( 0.000 0.000 11.138) 11.138 4.465 ( -0.000 -0.000 -9.772) 9.772 4.697 ( -0.000 -0.000 -11.433) 11.433 4.847 ( 0.000 0.000 5.689) 5.689 4.914 ( -0.000 -0.000 -9.398) 9.398 5.008 ( 0.000 0.000 6.084) 6.084 5.012 ( 0.000 0.000 16.626) 16.626 5.520 ( 0.000 0.000 4.019) 4.019 5.742 ( 0.000 0.000 3.068) 3.068 5.766 ( 0.000 0.000 2.634) 2.634 6.078 ( 0.000 0.000 8.332) 8.332 6.472 ( 0.000 0.000 4.379) 4.379 6.510 ( -0.000 -0.000 -26.178) 26.178 7.192 ( -0.000 -0.000 -16.735) 16.735 7.222 ( 0.000 0.000 3.462) 3.462 7.376 ( -0.000 -0.000 -5.894) 5.894 7.544 ( -0.000 -0.000 -2.445) 2.445 8.781 ( 0.000 0.000 12.455) 12.455 9.195 ( 0.000 0.000 5.212) 5.212 9.224 ( 0.000 0.000 2.720) 2.720 9.475 ( -0.000 -0.000 -3.977) 3.977 10.425 ( 0.000 0.000 24.591) 24.591 11.477 ( -0.000 -0.000 -6.187) 6.187 12.088 ( -0.000 -0.000 -2.189) 2.189 12.192 ( -0.000 -0.000 -8.609) 8.609 ======================= Grid point 209 (90/92) ======================= q-point: (-0.43 0.43 -0.57) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -1.509 -0.000 0.000) 1.509 1.631 ( -1.817 -0.000 0.000) 1.817 1.647 ( -10.623 -0.000 0.000) 10.623 1.867 ( -3.383 -0.000 0.000) 3.383 1.991 ( 26.808 0.000 -0.000) 26.808 2.629 ( -5.603 -0.000 0.000) 5.603 3.457 ( -6.195 -0.000 0.000) 6.195 3.503 ( 0.997 0.000 -0.000) 0.997 3.517 ( 3.683 0.000 -0.000) 3.683 3.635 ( -0.964 -0.000 0.000) 0.964 3.921 ( 5.493 0.000 -0.000) 5.493 4.113 ( 2.651 0.000 -0.000) 2.651 4.412 ( 4.962 0.000 -0.000) 4.962 4.599 ( 9.938 0.000 -0.000) 9.938 4.859 ( -3.587 -0.000 0.000) 3.587 4.891 ( -3.801 -0.000 0.000) 3.801 5.019 ( -4.850 -0.000 0.000) 4.850 5.200 ( -7.676 -0.000 0.000) 7.676 5.576 ( 0.919 0.000 -0.000) 0.919 5.581 ( -1.372 -0.000 0.000) 1.372 5.628 ( -3.934 -0.000 0.000) 3.934 5.996 ( -10.860 -0.000 0.000) 10.860 6.218 ( 11.228 0.000 -0.000) 11.228 6.907 ( 8.392 0.000 -0.000) 8.392 7.320 ( -9.713 -0.000 0.000) 9.713 7.583 ( 0.973 0.000 -0.000) 0.973 7.609 ( 1.263 0.000 -0.000) 1.263 7.945 ( 1.123 0.000 -0.000) 1.123 8.191 ( -1.140 -0.000 0.000) 1.140 9.024 ( 1.478 0.000 -0.000) 1.478 9.134 ( 0.326 0.000 -0.000) 0.326 9.618 ( -0.632 -0.000 0.000) 0.632 9.634 ( -0.052 -0.000 0.000) 0.052 11.695 ( -4.339 -0.000 0.000) 4.339 12.037 ( 8.237 0.000 -0.000) 8.237 12.444 ( -2.975 -0.000 0.000) 2.975 ======================= Grid point 216 (91/92) ======================= q-point: ( 0.56 -0.44 0.44) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 0.000 0.000 9.309) 9.309 1.679 ( 0.000 0.000 6.279) 6.279 1.844 ( 0.000 0.000 26.536) 26.536 1.969 ( 0.000 0.000 11.072) 11.072 2.460 ( 0.000 0.000 1.351) 1.351 2.497 ( 0.000 0.000 2.652) 2.652 3.221 ( -0.000 -0.000 -8.549) 8.549 3.324 ( -0.000 -0.000 -11.118) 11.118 3.497 ( -0.000 -0.000 -1.094) 1.094 3.867 ( 0.000 0.000 13.420) 13.420 3.964 ( -0.000 -0.000 -1.806) 1.806 4.055 ( -0.000 -0.000 -7.822) 7.822 4.611 ( 0.000 0.000 12.322) 12.322 4.632 ( -0.000 -0.000 -7.210) 7.210 4.848 ( 0.000 0.000 2.582) 2.582 4.884 ( 0.000 0.000 4.932) 4.932 4.955 ( -0.000 -0.000 -11.645) 11.645 5.049 ( 0.000 0.000 0.913) 0.913 5.481 ( -0.000 -0.000 -3.734) 3.734 5.666 ( 0.000 0.000 3.294) 3.294 5.669 ( 0.000 0.000 5.951) 5.951 5.922 ( 0.000 0.000 7.013) 7.013 6.390 ( 0.000 0.000 3.067) 3.067 6.927 ( -0.000 -0.000 -12.696) 12.696 7.172 ( 0.000 0.000 1.296) 1.296 7.515 ( -0.000 -0.000 -6.710) 6.710 7.589 ( -0.000 -0.000 -21.233) 21.233 7.590 ( -0.000 -0.000 -1.797) 1.797 8.481 ( 0.000 0.000 16.315) 16.315 9.090 ( 0.000 0.000 4.291) 4.291 9.166 ( 0.000 0.000 2.428) 2.428 9.545 ( -0.000 -0.000 -2.815) 2.815 9.923 ( 0.000 0.000 21.537) 21.537 11.595 ( -0.000 -0.000 -4.491) 4.491 12.125 ( -0.000 -0.000 -1.301) 1.301 12.342 ( -0.000 -0.000 -5.439) 5.439 ======================= Grid point 248 (92/92) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( -0.000 0.000 -0.000) 0.000 1.519 ( -0.000 -0.000 -0.000) 0.000 1.612 ( -0.000 0.000 -0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 2.444 ( -0.000 0.000 -0.000) 0.000 2.464 ( 0.000 0.000 -0.000) 0.000 3.322 ( -0.000 -0.000 -0.000) 0.000 3.522 ( -0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.617 ( -0.000 0.000 -0.000) 0.000 3.982 ( 0.000 0.000 -0.000) 0.000 4.141 ( -0.000 -0.000 0.000) 0.000 4.470 ( -0.000 0.000 -0.000) 0.000 4.744 ( -0.000 -0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 4.829 ( -0.000 0.000 0.000) 0.000 4.965 ( -0.000 0.000 -0.000) 0.000 5.102 ( -0.000 -0.000 0.000) 0.000 5.583 ( -0.000 0.000 -0.000) 0.000 5.585 ( -0.000 0.000 -0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 5.817 ( -0.000 0.000 0.000) 0.000 6.357 ( -0.000 0.000 0.000) 0.000 7.053 ( -0.000 0.000 0.000) 0.000 7.161 ( -0.000 0.000 0.000) 0.000 7.600 ( -0.000 0.000 0.000) 0.000 7.610 ( -0.000 0.000 0.000) 0.000 7.954 ( 0.000 0.000 0.000) 0.000 8.178 ( -0.000 0.000 -0.000) 0.000 9.041 ( -0.000 0.000 -0.000) 0.000 9.138 ( -0.000 0.000 -0.000) 0.000 9.611 ( -0.000 0.000 0.000) 0.000 9.634 ( -0.000 0.000 0.000) 0.000 11.644 ( -0.000 0.000 0.000) 0.000 12.139 ( -0.000 0.000 -0.000) 0.000 12.401 ( -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 3/16128 10.0 414.290 712.605 525.483 -0.000 0.000 0.000 3/16128 20.0 40.621 77.586 57.570 -0.000 0.000 0.000 3/16128 30.0 14.192 26.822 22.212 -0.000 0.000 0.000 3/16128 40.0 7.997 14.506 13.036 -0.000 0.000 0.000 3/16128 50.0 5.594 9.613 9.222 -0.000 0.000 0.000 3/16128 60.0 4.372 7.117 7.220 -0.000 0.000 0.000 3/16128 70.0 3.635 5.642 6.011 -0.000 0.000 0.000 3/16128 80.0 3.138 4.682 5.208 -0.000 0.000 0.000 3/16128 90.0 2.775 4.011 4.635 -0.000 0.000 0.000 3/16128 100.0 2.496 3.516 4.203 -0.000 0.000 0.000 3/16128 110.0 2.273 3.136 3.863 -0.000 0.000 0.000 3/16128 120.0 2.090 2.834 3.585 -0.000 0.000 0.000 3/16128 130.0 1.936 2.589 3.351 -0.000 0.000 0.000 3/16128 140.0 1.804 2.384 3.151 -0.000 0.000 0.000 3/16128 150.0 1.690 2.211 2.976 -0.000 0.000 0.000 3/16128 160.0 1.589 2.063 2.821 -0.000 0.000 0.000 3/16128 170.0 1.501 1.934 2.682 -0.000 0.000 0.000 3/16128 180.0 1.421 1.821 2.557 -0.000 0.000 0.000 3/16128 190.0 1.350 1.721 2.443 -0.000 0.000 0.000 3/16128 200.0 1.286 1.631 2.339 -0.000 0.000 0.000 3/16128 210.0 1.227 1.551 2.244 -0.000 0.000 0.000 3/16128 220.0 1.174 1.478 2.156 -0.000 0.000 0.000 3/16128 230.0 1.125 1.412 2.074 -0.000 0.000 0.000 3/16128 240.0 1.080 1.352 1.998 -0.000 0.000 0.000 3/16128 250.0 1.039 1.297 1.928 -0.000 0.000 0.000 3/16128 260.0 1.000 1.246 1.862 -0.000 0.000 0.000 3/16128 270.0 0.964 1.199 1.800 -0.000 0.000 0.000 3/16128 280.0 0.931 1.156 1.742 -0.000 0.000 0.000 3/16128 290.0 0.900 1.116 1.688 -0.000 0.000 0.000 3/16128 300.0 0.871 1.078 1.637 -0.000 0.000 0.000 3/16128 310.0 0.844 1.043 1.588 -0.000 0.000 0.000 3/16128 320.0 0.818 1.010 1.543 -0.000 0.000 0.000 3/16128 330.0 0.794 0.979 1.500 -0.000 0.000 0.000 3/16128 340.0 0.771 0.950 1.459 -0.000 0.000 0.000 3/16128 350.0 0.750 0.923 1.420 -0.000 0.000 0.000 3/16128 360.0 0.729 0.897 1.383 -0.000 0.000 0.000 3/16128 370.0 0.710 0.872 1.348 -0.000 0.000 0.000 3/16128 380.0 0.692 0.849 1.315 -0.000 0.000 0.000 3/16128 390.0 0.674 0.827 1.283 -0.000 0.000 0.000 3/16128 400.0 0.658 0.807 1.253 -0.000 0.000 0.000 3/16128 410.0 0.642 0.787 1.224 -0.000 0.000 0.000 3/16128 420.0 0.627 0.768 1.197 -0.000 0.000 0.000 3/16128 430.0 0.613 0.750 1.170 -0.000 0.000 0.000 3/16128 440.0 0.599 0.733 1.145 -0.000 0.000 0.000 3/16128 450.0 0.586 0.717 1.121 -0.000 0.000 0.000 3/16128 460.0 0.573 0.701 1.097 -0.000 0.000 0.000 3/16128 470.0 0.561 0.686 1.075 -0.000 0.000 0.000 3/16128 480.0 0.550 0.672 1.053 -0.000 0.000 0.000 3/16128 490.0 0.539 0.658 1.033 -0.000 0.000 0.000 3/16128 500.0 0.528 0.645 1.013 -0.000 0.000 0.000 3/16128 510.0 0.518 0.632 0.994 -0.000 0.000 0.000 3/16128 520.0 0.508 0.620 0.975 -0.000 0.000 0.000 3/16128 530.0 0.499 0.608 0.958 -0.000 0.000 0.000 3/16128 540.0 0.489 0.597 0.940 -0.000 0.000 0.000 3/16128 550.0 0.481 0.586 0.924 -0.000 0.000 0.000 3/16128 560.0 0.472 0.576 0.908 -0.000 0.000 0.000 3/16128 570.0 0.464 0.565 0.892 -0.000 0.000 0.000 3/16128 580.0 0.456 0.556 0.878 -0.000 0.000 0.000 3/16128 590.0 0.448 0.546 0.863 -0.000 0.000 0.000 3/16128 600.0 0.441 0.537 0.849 -0.000 0.000 0.000 3/16128 610.0 0.434 0.528 0.836 -0.000 0.000 0.000 3/16128 620.0 0.427 0.520 0.822 -0.000 0.000 0.000 3/16128 630.0 0.420 0.511 0.810 -0.000 0.000 0.000 3/16128 640.0 0.414 0.503 0.797 -0.000 0.000 0.000 3/16128 650.0 0.407 0.496 0.785 -0.000 0.000 0.000 3/16128 660.0 0.401 0.488 0.774 -0.000 0.000 0.000 3/16128 670.0 0.395 0.481 0.762 -0.000 0.000 0.000 3/16128 680.0 0.389 0.474 0.751 -0.000 0.000 0.000 3/16128 690.0 0.384 0.467 0.741 -0.000 0.000 0.000 3/16128 700.0 0.378 0.460 0.730 -0.000 0.000 0.000 3/16128 710.0 0.373 0.454 0.720 -0.000 0.000 0.000 3/16128 720.0 0.368 0.447 0.711 -0.000 0.000 0.000 3/16128 730.0 0.363 0.441 0.701 -0.000 0.000 0.000 3/16128 740.0 0.358 0.435 0.692 -0.000 0.000 0.000 3/16128 750.0 0.353 0.430 0.683 -0.000 0.000 0.000 3/16128 760.0 0.349 0.424 0.674 -0.000 0.000 0.000 3/16128 770.0 0.344 0.418 0.665 -0.000 0.000 0.000 3/16128 780.0 0.340 0.413 0.657 -0.000 0.000 0.000 3/16128 790.0 0.336 0.408 0.649 -0.000 0.000 0.000 3/16128 800.0 0.331 0.403 0.641 -0.000 0.000 0.000 3/16128 810.0 0.327 0.398 0.633 -0.000 0.000 0.000 3/16128 820.0 0.323 0.393 0.625 -0.000 0.000 0.000 3/16128 830.0 0.319 0.388 0.618 -0.000 0.000 0.000 3/16128 840.0 0.316 0.383 0.611 -0.000 0.000 0.000 3/16128 850.0 0.312 0.379 0.603 -0.000 0.000 0.000 3/16128 860.0 0.308 0.375 0.597 -0.000 0.000 0.000 3/16128 870.0 0.305 0.370 0.590 -0.000 0.000 0.000 3/16128 880.0 0.301 0.366 0.583 -0.000 0.000 0.000 3/16128 890.0 0.298 0.362 0.577 -0.000 0.000 0.000 3/16128 900.0 0.295 0.358 0.570 -0.000 0.000 0.000 3/16128 910.0 0.292 0.354 0.564 -0.000 0.000 0.000 3/16128 920.0 0.288 0.350 0.558 -0.000 0.000 0.000 3/16128 930.0 0.285 0.346 0.552 -0.000 0.000 0.000 3/16128 940.0 0.282 0.343 0.546 -0.000 0.000 0.000 3/16128 950.0 0.279 0.339 0.541 -0.000 0.000 0.000 3/16128 960.0 0.276 0.336 0.535 -0.000 0.000 0.000 3/16128 970.0 0.274 0.332 0.530 -0.000 0.000 0.000 3/16128 980.0 0.271 0.329 0.524 -0.000 0.000 0.000 3/16128 990.0 0.268 0.325 0.519 -0.000 0.000 0.000 3/16128 1000.0 0.265 0.322 0.514 -0.000 0.000 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m14112.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:42:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|