----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:27:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 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 -3.345457950000000 7.403726719999999 3.267215160000000 b 3.345457950000000 -7.403726719999999 3.267215160000000 c 3.345457950000000 7.403726719999999 -3.267215160000000 Atomic positions (fractional): *1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 *3 K 0.32668764751850 0.75749754412940 0.08418519164791 39.098 4 K 0.82668764751850 0.74250245587060 0.56919010338910 39.098 5 K 0.17331235248150 0.25749754412940 0.43080989661090 39.098 6 K 0.67331235248150 0.24250245587060 0.91581480835209 39.098 *7 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 8 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 *9 As 0.59537700353808 0.70188681565013 0.29726381918821 74.922 10 As 0.40462299646192 0.29811318434987 0.70273618081179 74.922 11 As 0.90462299646192 0.20188681565013 0.10650981211205 74.922 12 As 0.09537700353808 0.79811318434987 0.89349018788795 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.690915900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.807453439999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.534430319999999 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 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 2 *5 K 0.75749754412940 0.32668764751850 0.00000000000000 39.098 > 3 6 K 0.24250245587060 0.32668764751850 0.50000000000000 39.098 > 4 7 K 0.25749754412940 0.17331235248150 0.00000000000000 39.098 > 5 8 K 0.74250245587060 0.17331235248150 0.50000000000000 39.098 > 6 9 K 0.25749754412940 0.82668764751850 0.50000000000000 39.098 > 3 10 K 0.74250245587060 0.82668764751850 0.00000000000000 39.098 > 4 11 K 0.75749754412940 0.67331235248150 0.50000000000000 39.098 > 5 12 K 0.24250245587060 0.67331235248150 0.00000000000000 39.098 > 6 *13 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 7 14 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 8 15 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 7 16 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 8 *17 As 0.20188681565013 0.09537700353808 0.50000000000000 74.922 > 9 18 As 0.29811318434987 0.40462299646192 0.00000000000000 74.922 > 10 19 As 0.70188681565013 0.40462299646192 0.50000000000000 74.922 > 11 20 As 0.79811318434987 0.09537700353808 0.00000000000000 74.922 > 12 21 As 0.70188681565013 0.59537700353808 0.00000000000000 74.922 > 9 22 As 0.79811318434987 0.90462299646192 0.50000000000000 74.922 > 10 23 As 0.20188681565013 0.90462299646192 0.00000000000000 74.922 > 11 24 As 0.29811318434987 0.59537700353808 0.50000000000000 74.922 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.381831800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.807453439999998 0.000000000000000 c 0.000000000000000 0.000000000000000 19.603290959999999 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 0.00000000000000 0.50000000000000 0.08333333333333 22.990 > 1 14 Na 0.50000000000000 0.50000000000000 0.08333333333333 22.990 > 1 15 Na 0.00000000000000 0.50000000000000 0.41666666666667 22.990 > 1 16 Na 0.50000000000000 0.50000000000000 0.41666666666667 22.990 > 1 17 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 18 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 2 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 2 21 Na 0.00000000000000 0.50000000000000 0.58333333333333 22.990 > 2 22 Na 0.50000000000000 0.50000000000000 0.58333333333333 22.990 > 2 23 Na 0.00000000000000 0.50000000000000 0.91666666666667 22.990 > 2 24 Na 0.50000000000000 0.50000000000000 0.91666666666667 22.990 > 2 *25 K 0.37874877206470 0.32668764751850 0.00000000000000 39.098 > 3 26 K 0.87874877206470 0.32668764751850 0.00000000000000 39.098 > 3 27 K 0.37874877206470 0.32668764751850 0.33333333333333 39.098 > 3 28 K 0.87874877206470 0.32668764751850 0.33333333333333 39.098 > 3 29 K 0.37874877206470 0.32668764751850 0.66666666666667 39.098 > 3 30 K 0.87874877206470 0.32668764751850 0.66666666666667 39.098 > 3 31 K 0.12125122793530 0.32668764751850 0.16666666666667 39.098 > 4 32 K 0.62125122793530 0.32668764751850 0.16666666666667 39.098 > 4 33 K 0.12125122793530 0.32668764751850 0.50000000000000 39.098 > 4 34 K 0.62125122793530 0.32668764751850 0.50000000000000 39.098 > 4 35 K 0.12125122793530 0.32668764751850 0.83333333333333 39.098 > 4 36 K 0.62125122793530 0.32668764751850 0.83333333333333 39.098 > 4 37 K 0.12874877206470 0.17331235248150 0.00000000000000 39.098 > 5 38 K 0.62874877206470 0.17331235248150 0.00000000000000 39.098 > 5 39 K 0.12874877206470 0.17331235248150 0.33333333333333 39.098 > 5 40 K 0.62874877206470 0.17331235248150 0.33333333333333 39.098 > 5 41 K 0.12874877206470 0.17331235248150 0.66666666666667 39.098 > 5 42 K 0.62874877206470 0.17331235248150 0.66666666666667 39.098 > 5 43 K 0.37125122793530 0.17331235248150 0.16666666666667 39.098 > 6 44 K 0.87125122793530 0.17331235248150 0.16666666666667 39.098 > 6 45 K 0.37125122793530 0.17331235248150 0.50000000000000 39.098 > 6 46 K 0.87125122793530 0.17331235248150 0.50000000000000 39.098 > 6 47 K 0.37125122793530 0.17331235248150 0.83333333333333 39.098 > 6 48 K 0.87125122793530 0.17331235248150 0.83333333333333 39.098 > 6 49 K 0.12874877206470 0.82668764751850 0.16666666666667 39.098 > 3 50 K 0.62874877206470 0.82668764751850 0.16666666666667 39.098 > 3 51 K 0.12874877206470 0.82668764751850 0.50000000000000 39.098 > 3 52 K 0.62874877206470 0.82668764751850 0.50000000000000 39.098 > 3 53 K 0.12874877206470 0.82668764751850 0.83333333333333 39.098 > 3 54 K 0.62874877206470 0.82668764751850 0.83333333333333 39.098 > 3 55 K 0.37125122793530 0.82668764751850 0.00000000000000 39.098 > 4 56 K 0.87125122793530 0.82668764751850 0.00000000000000 39.098 > 4 57 K 0.37125122793530 0.82668764751850 0.33333333333333 39.098 > 4 58 K 0.87125122793530 0.82668764751850 0.33333333333333 39.098 > 4 59 K 0.37125122793530 0.82668764751850 0.66666666666667 39.098 > 4 60 K 0.87125122793530 0.82668764751850 0.66666666666667 39.098 > 4 61 K 0.37874877206470 0.67331235248150 0.16666666666667 39.098 > 5 62 K 0.87874877206470 0.67331235248150 0.16666666666667 39.098 > 5 63 K 0.37874877206470 0.67331235248150 0.50000000000000 39.098 > 5 64 K 0.87874877206470 0.67331235248150 0.50000000000000 39.098 > 5 65 K 0.37874877206470 0.67331235248150 0.83333333333333 39.098 > 5 66 K 0.87874877206470 0.67331235248150 0.83333333333333 39.098 > 5 67 K 0.12125122793530 0.67331235248150 0.00000000000000 39.098 > 6 68 K 0.62125122793530 0.67331235248150 0.00000000000000 39.098 > 6 69 K 0.12125122793530 0.67331235248150 0.33333333333333 39.098 > 6 70 K 0.62125122793530 0.67331235248150 0.33333333333333 39.098 > 6 71 K 0.12125122793530 0.67331235248150 0.66666666666667 39.098 > 6 72 K 0.62125122793530 0.67331235248150 0.66666666666667 39.098 > 6 *73 Ga 0.00000000000000 0.00000000000000 0.08333333333333 69.723 > 7 74 Ga 0.50000000000000 0.00000000000000 0.08333333333333 69.723 > 7 75 Ga 0.00000000000000 0.00000000000000 0.41666666666667 69.723 > 7 76 Ga 0.50000000000000 0.00000000000000 0.41666666666667 69.723 > 7 77 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 7 78 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 7 79 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 8 80 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 8 81 Ga 0.00000000000000 0.00000000000000 0.58333333333333 69.723 > 8 82 Ga 0.50000000000000 0.00000000000000 0.58333333333333 69.723 > 8 83 Ga 0.00000000000000 0.00000000000000 0.91666666666667 69.723 > 8 84 Ga 0.50000000000000 0.00000000000000 0.91666666666667 69.723 > 8 85 Ga 0.25000000000000 0.50000000000000 0.25000000000000 69.723 > 7 86 Ga 0.75000000000000 0.50000000000000 0.25000000000000 69.723 > 7 87 Ga 0.25000000000000 0.50000000000000 0.58333333333333 69.723 > 7 88 Ga 0.75000000000000 0.50000000000000 0.58333333333333 69.723 > 7 89 Ga 0.25000000000000 0.50000000000000 0.91666666666667 69.723 > 7 90 Ga 0.75000000000000 0.50000000000000 0.91666666666667 69.723 > 7 91 Ga 0.25000000000000 0.50000000000000 0.08333333333333 69.723 > 8 92 Ga 0.75000000000000 0.50000000000000 0.08333333333333 69.723 > 8 93 Ga 0.25000000000000 0.50000000000000 0.41666666666667 69.723 > 8 94 Ga 0.75000000000000 0.50000000000000 0.41666666666667 69.723 > 8 95 Ga 0.25000000000000 0.50000000000000 0.75000000000000 69.723 > 8 96 Ga 0.75000000000000 0.50000000000000 0.75000000000000 69.723 > 8 *97 As 0.10094340782506 0.09537700353808 0.16666666666667 74.922 > 9 98 As 0.60094340782506 0.09537700353808 0.16666666666667 74.922 > 9 99 As 0.10094340782506 0.09537700353808 0.50000000000000 74.922 > 9 100 As 0.60094340782506 0.09537700353808 0.50000000000000 74.922 > 9 101 As 0.10094340782506 0.09537700353808 0.83333333333333 74.922 > 9 102 As 0.60094340782506 0.09537700353808 0.83333333333333 74.922 > 9 103 As 0.14905659217494 0.40462299646192 0.00000000000000 74.922 > 10 104 As 0.64905659217494 0.40462299646192 0.00000000000000 74.922 > 10 105 As 0.14905659217494 0.40462299646192 0.33333333333333 74.922 > 10 106 As 0.64905659217494 0.40462299646192 0.33333333333333 74.922 > 10 107 As 0.14905659217494 0.40462299646192 0.66666666666667 74.922 > 10 108 As 0.64905659217494 0.40462299646192 0.66666666666667 74.922 > 10 109 As 0.35094340782506 0.40462299646192 0.16666666666667 74.922 > 11 110 As 0.85094340782506 0.40462299646192 0.16666666666667 74.922 > 11 111 As 0.35094340782506 0.40462299646192 0.50000000000000 74.922 > 11 112 As 0.85094340782506 0.40462299646192 0.50000000000000 74.922 > 11 113 As 0.35094340782506 0.40462299646192 0.83333333333333 74.922 > 11 114 As 0.85094340782506 0.40462299646192 0.83333333333333 74.922 > 11 115 As 0.39905659217494 0.09537700353808 0.00000000000000 74.922 > 12 116 As 0.89905659217494 0.09537700353808 0.00000000000000 74.922 > 12 117 As 0.39905659217494 0.09537700353808 0.33333333333333 74.922 > 12 118 As 0.89905659217494 0.09537700353808 0.33333333333333 74.922 > 12 119 As 0.39905659217494 0.09537700353808 0.66666666666667 74.922 > 12 120 As 0.89905659217494 0.09537700353808 0.66666666666667 74.922 > 12 121 As 0.35094340782506 0.59537700353808 0.00000000000000 74.922 > 9 122 As 0.85094340782506 0.59537700353808 0.00000000000000 74.922 > 9 123 As 0.35094340782506 0.59537700353808 0.33333333333333 74.922 > 9 124 As 0.85094340782506 0.59537700353808 0.33333333333333 74.922 > 9 125 As 0.35094340782506 0.59537700353808 0.66666666666667 74.922 > 9 126 As 0.85094340782506 0.59537700353808 0.66666666666667 74.922 > 9 127 As 0.39905659217494 0.90462299646192 0.16666666666667 74.922 > 10 128 As 0.89905659217494 0.90462299646192 0.16666666666667 74.922 > 10 129 As 0.39905659217494 0.90462299646192 0.50000000000000 74.922 > 10 130 As 0.89905659217494 0.90462299646192 0.50000000000000 74.922 > 10 131 As 0.39905659217494 0.90462299646192 0.83333333333333 74.922 > 10 132 As 0.89905659217494 0.90462299646192 0.83333333333333 74.922 > 10 133 As 0.10094340782506 0.90462299646192 0.00000000000000 74.922 > 11 134 As 0.60094340782506 0.90462299646192 0.00000000000000 74.922 > 11 135 As 0.10094340782506 0.90462299646192 0.33333333333333 74.922 > 11 136 As 0.60094340782506 0.90462299646192 0.33333333333333 74.922 > 11 137 As 0.10094340782506 0.90462299646192 0.66666666666667 74.922 > 11 138 As 0.60094340782506 0.90462299646192 0.66666666666667 74.922 > 11 139 As 0.14905659217494 0.59537700353808 0.16666666666667 74.922 > 12 140 As 0.64905659217494 0.59537700353808 0.16666666666667 74.922 > 12 141 As 0.14905659217494 0.59537700353808 0.50000000000000 74.922 > 12 142 As 0.64905659217494 0.59537700353808 0.50000000000000 74.922 > 12 143 As 0.14905659217494 0.59537700353808 0.83333333333333 74.922 > 12 144 As 0.64905659217494 0.59537700353808 0.83333333333333 74.922 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5928972 0.0000000 0.0000000 0.0000000 6.6903428 0.0000000 0.0000000 0.0000000 10.7059466 -------------------------- Born effective charges -------------------------- 1 Na 1.4325407 0.0000000 0.0000000 0.0000000 0.1910352 0.0000000 0.0000000 0.0000000 0.8573644 2 Na 1.4325407 0.0000000 0.0000000 0.0000000 0.1910352 0.0000000 0.0000000 0.0000000 0.8573644 3 K 1.0267714 -0.3115861 0.0000000 -0.1171713 1.3636839 0.0000000 0.0000000 0.0000000 1.1522813 4 K 1.0267714 0.3115861 0.0000000 0.1171713 1.3636839 0.0000000 0.0000000 0.0000000 1.1522813 5 K 1.0267714 0.3115861 0.0000000 0.1171713 1.3636839 0.0000000 0.0000000 0.0000000 1.1522813 6 K 1.0267714 -0.3115861 0.0000000 -0.1171713 1.3636839 0.0000000 0.0000000 0.0000000 1.1522813 7 Ga 1.3586565 0.0000000 0.0000000 0.0000000 0.8960282 0.0000000 0.0000000 0.0000000 3.7667618 8 Ga 1.3586565 0.0000000 0.0000000 0.0000000 0.8960282 0.0000000 0.0000000 0.0000000 3.7667618 9 As -2.4223700 -0.7806120 0.0000000 -0.5396380 -1.9072156 0.0000000 0.0000000 0.0000000 -3.4643444 10 As -2.4223700 -0.7806120 0.0000000 -0.5396380 -1.9072156 0.0000000 0.0000000 0.0000000 -3.4643444 11 As -2.4223700 0.7806120 0.0000000 0.5396380 -1.9072156 0.0000000 0.0000000 0.0000000 -3.4643444 12 As -2.4223700 0.7806120 0.0000000 0.5396380 -1.9072156 0.0000000 0.0000000 0.0000000 -3.4643444 ---------------------------------------------------------------------------- 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: 9108/9108 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): 0.008 Solver_block: 100 / 240 - Time: 1.531 Solver_block: 200 / 240 - Time: 1.543 Solver_block: 240 / 240 - Time: 0.686 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.787 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 9108/9108 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:27:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:27:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 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 -3.345457950000000 7.403726719999999 3.267215160000000 b 3.345457950000000 -7.403726719999999 3.267215160000000 c 3.345457950000000 7.403726719999999 -3.267215160000000 Atomic positions (fractional): 1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 K 0.32668764751850 0.75749754412940 0.08418519164791 39.098 4 K 0.82668764751850 0.74250245587060 0.56919010338910 39.098 5 K 0.17331235248150 0.25749754412940 0.43080989661090 39.098 6 K 0.67331235248150 0.24250245587060 0.91581480835209 39.098 7 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 8 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 9 As 0.59537700353808 0.70188681565013 0.29726381918821 74.922 10 As 0.40462299646192 0.29811318434987 0.70273618081179 74.922 11 As 0.90462299646192 0.20188681565013 0.10650981211205 74.922 12 As 0.09537700353808 0.79811318434987 0.89349018788795 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.381831800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.807453439999998 0.000000000000000 c 0.000000000000000 0.000000000000000 19.603290959999999 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 0.00000000000000 0.50000000000000 0.08333333333333 22.990 > 1 14 Na 0.50000000000000 0.50000000000000 0.08333333333333 22.990 > 1 15 Na 0.00000000000000 0.50000000000000 0.41666666666667 22.990 > 1 16 Na 0.50000000000000 0.50000000000000 0.41666666666667 22.990 > 1 17 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 18 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 7 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 7 21 Na 0.00000000000000 0.50000000000000 0.58333333333333 22.990 > 7 22 Na 0.50000000000000 0.50000000000000 0.58333333333333 22.990 > 7 23 Na 0.00000000000000 0.50000000000000 0.91666666666667 22.990 > 7 24 Na 0.50000000000000 0.50000000000000 0.91666666666667 22.990 > 7 25 K 0.37874877206470 0.32668764751850 0.00000000000000 39.098 > 25 26 K 0.87874877206470 0.32668764751850 0.00000000000000 39.098 > 25 27 K 0.37874877206470 0.32668764751850 0.33333333333333 39.098 > 25 28 K 0.87874877206470 0.32668764751850 0.33333333333333 39.098 > 25 29 K 0.37874877206470 0.32668764751850 0.66666666666667 39.098 > 25 30 K 0.87874877206470 0.32668764751850 0.66666666666667 39.098 > 25 31 K 0.12125122793530 0.32668764751850 0.16666666666667 39.098 > 31 32 K 0.62125122793530 0.32668764751850 0.16666666666667 39.098 > 31 33 K 0.12125122793530 0.32668764751850 0.50000000000000 39.098 > 31 34 K 0.62125122793530 0.32668764751850 0.50000000000000 39.098 > 31 35 K 0.12125122793530 0.32668764751850 0.83333333333333 39.098 > 31 36 K 0.62125122793530 0.32668764751850 0.83333333333333 39.098 > 31 37 K 0.12874877206470 0.17331235248150 0.00000000000000 39.098 > 37 38 K 0.62874877206470 0.17331235248150 0.00000000000000 39.098 > 37 39 K 0.12874877206470 0.17331235248150 0.33333333333333 39.098 > 37 40 K 0.62874877206470 0.17331235248150 0.33333333333333 39.098 > 37 41 K 0.12874877206470 0.17331235248150 0.66666666666667 39.098 > 37 42 K 0.62874877206470 0.17331235248150 0.66666666666667 39.098 > 37 43 K 0.37125122793530 0.17331235248150 0.16666666666667 39.098 > 43 44 K 0.87125122793530 0.17331235248150 0.16666666666667 39.098 > 43 45 K 0.37125122793530 0.17331235248150 0.50000000000000 39.098 > 43 46 K 0.87125122793530 0.17331235248150 0.50000000000000 39.098 > 43 47 K 0.37125122793530 0.17331235248150 0.83333333333333 39.098 > 43 48 K 0.87125122793530 0.17331235248150 0.83333333333333 39.098 > 43 49 K 0.12874877206470 0.82668764751850 0.16666666666667 39.098 > 25 50 K 0.62874877206470 0.82668764751850 0.16666666666667 39.098 > 25 51 K 0.12874877206470 0.82668764751850 0.50000000000000 39.098 > 25 52 K 0.62874877206470 0.82668764751850 0.50000000000000 39.098 > 25 53 K 0.12874877206470 0.82668764751850 0.83333333333333 39.098 > 25 54 K 0.62874877206470 0.82668764751850 0.83333333333333 39.098 > 25 55 K 0.37125122793530 0.82668764751850 0.00000000000000 39.098 > 31 56 K 0.87125122793530 0.82668764751850 0.00000000000000 39.098 > 31 57 K 0.37125122793530 0.82668764751850 0.33333333333333 39.098 > 31 58 K 0.87125122793530 0.82668764751850 0.33333333333333 39.098 > 31 59 K 0.37125122793530 0.82668764751850 0.66666666666667 39.098 > 31 60 K 0.87125122793530 0.82668764751850 0.66666666666667 39.098 > 31 61 K 0.37874877206470 0.67331235248150 0.16666666666667 39.098 > 37 62 K 0.87874877206470 0.67331235248150 0.16666666666667 39.098 > 37 63 K 0.37874877206470 0.67331235248150 0.50000000000000 39.098 > 37 64 K 0.87874877206470 0.67331235248150 0.50000000000000 39.098 > 37 65 K 0.37874877206470 0.67331235248150 0.83333333333333 39.098 > 37 66 K 0.87874877206470 0.67331235248150 0.83333333333333 39.098 > 37 67 K 0.12125122793530 0.67331235248150 0.00000000000000 39.098 > 43 68 K 0.62125122793530 0.67331235248150 0.00000000000000 39.098 > 43 69 K 0.12125122793530 0.67331235248150 0.33333333333333 39.098 > 43 70 K 0.62125122793530 0.67331235248150 0.33333333333333 39.098 > 43 71 K 0.12125122793530 0.67331235248150 0.66666666666667 39.098 > 43 72 K 0.62125122793530 0.67331235248150 0.66666666666667 39.098 > 43 73 Ga 0.00000000000000 0.00000000000000 0.08333333333333 69.723 > 73 74 Ga 0.50000000000000 0.00000000000000 0.08333333333333 69.723 > 73 75 Ga 0.00000000000000 0.00000000000000 0.41666666666667 69.723 > 73 76 Ga 0.50000000000000 0.00000000000000 0.41666666666667 69.723 > 73 77 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 73 78 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 73 79 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 79 80 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 79 81 Ga 0.00000000000000 0.00000000000000 0.58333333333333 69.723 > 79 82 Ga 0.50000000000000 0.00000000000000 0.58333333333333 69.723 > 79 83 Ga 0.00000000000000 0.00000000000000 0.91666666666667 69.723 > 79 84 Ga 0.50000000000000 0.00000000000000 0.91666666666667 69.723 > 79 85 Ga 0.25000000000000 0.50000000000000 0.25000000000000 69.723 > 73 86 Ga 0.75000000000000 0.50000000000000 0.25000000000000 69.723 > 73 87 Ga 0.25000000000000 0.50000000000000 0.58333333333333 69.723 > 73 88 Ga 0.75000000000000 0.50000000000000 0.58333333333333 69.723 > 73 89 Ga 0.25000000000000 0.50000000000000 0.91666666666667 69.723 > 73 90 Ga 0.75000000000000 0.50000000000000 0.91666666666667 69.723 > 73 91 Ga 0.25000000000000 0.50000000000000 0.08333333333333 69.723 > 79 92 Ga 0.75000000000000 0.50000000000000 0.08333333333333 69.723 > 79 93 Ga 0.25000000000000 0.50000000000000 0.41666666666667 69.723 > 79 94 Ga 0.75000000000000 0.50000000000000 0.41666666666667 69.723 > 79 95 Ga 0.25000000000000 0.50000000000000 0.75000000000000 69.723 > 79 96 Ga 0.75000000000000 0.50000000000000 0.75000000000000 69.723 > 79 97 As 0.10094340782506 0.09537700353808 0.16666666666667 74.922 > 97 98 As 0.60094340782506 0.09537700353808 0.16666666666667 74.922 > 97 99 As 0.10094340782506 0.09537700353808 0.50000000000000 74.922 > 97 100 As 0.60094340782506 0.09537700353808 0.50000000000000 74.922 > 97 101 As 0.10094340782506 0.09537700353808 0.83333333333333 74.922 > 97 102 As 0.60094340782506 0.09537700353808 0.83333333333333 74.922 > 97 103 As 0.14905659217494 0.40462299646192 0.00000000000000 74.922 > 103 104 As 0.64905659217494 0.40462299646192 0.00000000000000 74.922 > 103 105 As 0.14905659217494 0.40462299646192 0.33333333333333 74.922 > 103 106 As 0.64905659217494 0.40462299646192 0.33333333333333 74.922 > 103 107 As 0.14905659217494 0.40462299646192 0.66666666666667 74.922 > 103 108 As 0.64905659217494 0.40462299646192 0.66666666666667 74.922 > 103 109 As 0.35094340782506 0.40462299646192 0.16666666666667 74.922 > 109 110 As 0.85094340782506 0.40462299646192 0.16666666666667 74.922 > 109 111 As 0.35094340782506 0.40462299646192 0.50000000000000 74.922 > 109 112 As 0.85094340782506 0.40462299646192 0.50000000000000 74.922 > 109 113 As 0.35094340782506 0.40462299646192 0.83333333333333 74.922 > 109 114 As 0.85094340782506 0.40462299646192 0.83333333333333 74.922 > 109 115 As 0.39905659217494 0.09537700353808 0.00000000000000 74.922 > 115 116 As 0.89905659217494 0.09537700353808 0.00000000000000 74.922 > 115 117 As 0.39905659217494 0.09537700353808 0.33333333333333 74.922 > 115 118 As 0.89905659217494 0.09537700353808 0.33333333333333 74.922 > 115 119 As 0.39905659217494 0.09537700353808 0.66666666666667 74.922 > 115 120 As 0.89905659217494 0.09537700353808 0.66666666666667 74.922 > 115 121 As 0.35094340782506 0.59537700353808 0.00000000000000 74.922 > 97 122 As 0.85094340782506 0.59537700353808 0.00000000000000 74.922 > 97 123 As 0.35094340782506 0.59537700353808 0.33333333333333 74.922 > 97 124 As 0.85094340782506 0.59537700353808 0.33333333333333 74.922 > 97 125 As 0.35094340782506 0.59537700353808 0.66666666666667 74.922 > 97 126 As 0.85094340782506 0.59537700353808 0.66666666666667 74.922 > 97 127 As 0.39905659217494 0.90462299646192 0.16666666666667 74.922 > 103 128 As 0.89905659217494 0.90462299646192 0.16666666666667 74.922 > 103 129 As 0.39905659217494 0.90462299646192 0.50000000000000 74.922 > 103 130 As 0.89905659217494 0.90462299646192 0.50000000000000 74.922 > 103 131 As 0.39905659217494 0.90462299646192 0.83333333333333 74.922 > 103 132 As 0.89905659217494 0.90462299646192 0.83333333333333 74.922 > 103 133 As 0.10094340782506 0.90462299646192 0.00000000000000 74.922 > 109 134 As 0.60094340782506 0.90462299646192 0.00000000000000 74.922 > 109 135 As 0.10094340782506 0.90462299646192 0.33333333333333 74.922 > 109 136 As 0.60094340782506 0.90462299646192 0.33333333333333 74.922 > 109 137 As 0.10094340782506 0.90462299646192 0.66666666666667 74.922 > 109 138 As 0.60094340782506 0.90462299646192 0.66666666666667 74.922 > 109 139 As 0.14905659217494 0.59537700353808 0.16666666666667 74.922 > 115 140 As 0.64905659217494 0.59537700353808 0.16666666666667 74.922 > 115 141 As 0.14905659217494 0.59537700353808 0.50000000000000 74.922 > 115 142 As 0.64905659217494 0.59537700353808 0.50000000000000 74.922 > 115 143 As 0.14905659217494 0.59537700353808 0.83333333333333 74.922 > 115 144 As 0.64905659217494 0.59537700353808 0.83333333333333 74.922 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5928972 0.0000000 0.0000000 0.0000000 6.6903428 0.0000000 0.0000000 0.0000000 10.7059466 -------------------------- Born effective charges -------------------------- 1 Na 1.4325407 0.0000000 0.0000000 0.0000000 0.1910352 0.0000000 0.0000000 0.0000000 0.8573644 2 Na 1.4325407 0.0000000 0.0000000 0.0000000 0.1910352 0.0000000 0.0000000 0.0000000 0.8573644 3 K 1.0267714 -0.3115861 0.0000000 -0.1171713 1.3636839 0.0000000 0.0000000 0.0000000 1.1522813 4 K 1.0267714 0.3115861 0.0000000 0.1171713 1.3636839 0.0000000 0.0000000 0.0000000 1.1522813 5 K 1.0267714 0.3115861 0.0000000 0.1171713 1.3636839 0.0000000 0.0000000 0.0000000 1.1522813 6 K 1.0267714 -0.3115861 0.0000000 -0.1171713 1.3636839 0.0000000 0.0000000 0.0000000 1.1522813 7 Ga 1.3586565 0.0000000 0.0000000 0.0000000 0.8960282 0.0000000 0.0000000 0.0000000 3.7667618 8 Ga 1.3586565 0.0000000 0.0000000 0.0000000 0.8960282 0.0000000 0.0000000 0.0000000 3.7667618 9 As -2.4223700 -0.7806120 0.0000000 -0.5396380 -1.9072156 0.0000000 0.0000000 0.0000000 -3.4643444 10 As -2.4223700 -0.7806120 0.0000000 -0.5396380 -1.9072156 0.0000000 0.0000000 0.0000000 -3.4643444 11 As -2.4223700 0.7806120 0.0000000 0.5396380 -1.9072156 0.0000000 0.0000000 0.0000000 -3.4643444 12 As -2.4223700 0.7806120 0.0000000 0.5396380 -1.9072156 0.0000000 0.0000000 0.0000000 -3.4643444 ---------------------------------------------------------------------------- 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[ 25, 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 (yxz) 0.00000000 (yxz) 0.00000000 (yzx) 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 23:27:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:27:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 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 -3.345457950000000 7.403726719999999 3.267215160000000 b 3.345457950000000 -7.403726719999999 3.267215160000000 c 3.345457950000000 7.403726719999999 -3.267215160000000 Atomic positions (fractional): 1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 K 0.32668764751850 0.75749754412940 0.08418519164791 39.098 4 K 0.82668764751850 0.74250245587060 0.56919010338910 39.098 5 K 0.17331235248150 0.25749754412940 0.43080989661090 39.098 6 K 0.67331235248150 0.24250245587060 0.91581480835209 39.098 7 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 8 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 9 As 0.59537700353808 0.70188681565013 0.29726381918821 74.922 10 As 0.40462299646192 0.29811318434987 0.70273618081179 74.922 11 As 0.90462299646192 0.20188681565013 0.10650981211205 74.922 12 As 0.09537700353808 0.79811318434987 0.89349018788795 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.381831800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.807453439999998 0.000000000000000 c 0.000000000000000 0.000000000000000 19.603290959999999 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 0.00000000000000 0.50000000000000 0.08333333333333 22.990 > 1 14 Na 0.50000000000000 0.50000000000000 0.08333333333333 22.990 > 1 15 Na 0.00000000000000 0.50000000000000 0.41666666666667 22.990 > 1 16 Na 0.50000000000000 0.50000000000000 0.41666666666667 22.990 > 1 17 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 18 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 7 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 7 21 Na 0.00000000000000 0.50000000000000 0.58333333333333 22.990 > 7 22 Na 0.50000000000000 0.50000000000000 0.58333333333333 22.990 > 7 23 Na 0.00000000000000 0.50000000000000 0.91666666666667 22.990 > 7 24 Na 0.50000000000000 0.50000000000000 0.91666666666667 22.990 > 7 25 K 0.37874877206470 0.32668764751850 0.00000000000000 39.098 > 25 26 K 0.87874877206470 0.32668764751850 0.00000000000000 39.098 > 25 27 K 0.37874877206470 0.32668764751850 0.33333333333333 39.098 > 25 28 K 0.87874877206470 0.32668764751850 0.33333333333333 39.098 > 25 29 K 0.37874877206470 0.32668764751850 0.66666666666667 39.098 > 25 30 K 0.87874877206470 0.32668764751850 0.66666666666667 39.098 > 25 31 K 0.12125122793530 0.32668764751850 0.16666666666667 39.098 > 31 32 K 0.62125122793530 0.32668764751850 0.16666666666667 39.098 > 31 33 K 0.12125122793530 0.32668764751850 0.50000000000000 39.098 > 31 34 K 0.62125122793530 0.32668764751850 0.50000000000000 39.098 > 31 35 K 0.12125122793530 0.32668764751850 0.83333333333333 39.098 > 31 36 K 0.62125122793530 0.32668764751850 0.83333333333333 39.098 > 31 37 K 0.12874877206470 0.17331235248150 0.00000000000000 39.098 > 37 38 K 0.62874877206470 0.17331235248150 0.00000000000000 39.098 > 37 39 K 0.12874877206470 0.17331235248150 0.33333333333333 39.098 > 37 40 K 0.62874877206470 0.17331235248150 0.33333333333333 39.098 > 37 41 K 0.12874877206470 0.17331235248150 0.66666666666667 39.098 > 37 42 K 0.62874877206470 0.17331235248150 0.66666666666667 39.098 > 37 43 K 0.37125122793530 0.17331235248150 0.16666666666667 39.098 > 43 44 K 0.87125122793530 0.17331235248150 0.16666666666667 39.098 > 43 45 K 0.37125122793530 0.17331235248150 0.50000000000000 39.098 > 43 46 K 0.87125122793530 0.17331235248150 0.50000000000000 39.098 > 43 47 K 0.37125122793530 0.17331235248150 0.83333333333333 39.098 > 43 48 K 0.87125122793530 0.17331235248150 0.83333333333333 39.098 > 43 49 K 0.12874877206470 0.82668764751850 0.16666666666667 39.098 > 25 50 K 0.62874877206470 0.82668764751850 0.16666666666667 39.098 > 25 51 K 0.12874877206470 0.82668764751850 0.50000000000000 39.098 > 25 52 K 0.62874877206470 0.82668764751850 0.50000000000000 39.098 > 25 53 K 0.12874877206470 0.82668764751850 0.83333333333333 39.098 > 25 54 K 0.62874877206470 0.82668764751850 0.83333333333333 39.098 > 25 55 K 0.37125122793530 0.82668764751850 0.00000000000000 39.098 > 31 56 K 0.87125122793530 0.82668764751850 0.00000000000000 39.098 > 31 57 K 0.37125122793530 0.82668764751850 0.33333333333333 39.098 > 31 58 K 0.87125122793530 0.82668764751850 0.33333333333333 39.098 > 31 59 K 0.37125122793530 0.82668764751850 0.66666666666667 39.098 > 31 60 K 0.87125122793530 0.82668764751850 0.66666666666667 39.098 > 31 61 K 0.37874877206470 0.67331235248150 0.16666666666667 39.098 > 37 62 K 0.87874877206470 0.67331235248150 0.16666666666667 39.098 > 37 63 K 0.37874877206470 0.67331235248150 0.50000000000000 39.098 > 37 64 K 0.87874877206470 0.67331235248150 0.50000000000000 39.098 > 37 65 K 0.37874877206470 0.67331235248150 0.83333333333333 39.098 > 37 66 K 0.87874877206470 0.67331235248150 0.83333333333333 39.098 > 37 67 K 0.12125122793530 0.67331235248150 0.00000000000000 39.098 > 43 68 K 0.62125122793530 0.67331235248150 0.00000000000000 39.098 > 43 69 K 0.12125122793530 0.67331235248150 0.33333333333333 39.098 > 43 70 K 0.62125122793530 0.67331235248150 0.33333333333333 39.098 > 43 71 K 0.12125122793530 0.67331235248150 0.66666666666667 39.098 > 43 72 K 0.62125122793530 0.67331235248150 0.66666666666667 39.098 > 43 73 Ga 0.00000000000000 0.00000000000000 0.08333333333333 69.723 > 73 74 Ga 0.50000000000000 0.00000000000000 0.08333333333333 69.723 > 73 75 Ga 0.00000000000000 0.00000000000000 0.41666666666667 69.723 > 73 76 Ga 0.50000000000000 0.00000000000000 0.41666666666667 69.723 > 73 77 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 73 78 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 73 79 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 79 80 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 79 81 Ga 0.00000000000000 0.00000000000000 0.58333333333333 69.723 > 79 82 Ga 0.50000000000000 0.00000000000000 0.58333333333333 69.723 > 79 83 Ga 0.00000000000000 0.00000000000000 0.91666666666667 69.723 > 79 84 Ga 0.50000000000000 0.00000000000000 0.91666666666667 69.723 > 79 85 Ga 0.25000000000000 0.50000000000000 0.25000000000000 69.723 > 73 86 Ga 0.75000000000000 0.50000000000000 0.25000000000000 69.723 > 73 87 Ga 0.25000000000000 0.50000000000000 0.58333333333333 69.723 > 73 88 Ga 0.75000000000000 0.50000000000000 0.58333333333333 69.723 > 73 89 Ga 0.25000000000000 0.50000000000000 0.91666666666667 69.723 > 73 90 Ga 0.75000000000000 0.50000000000000 0.91666666666667 69.723 > 73 91 Ga 0.25000000000000 0.50000000000000 0.08333333333333 69.723 > 79 92 Ga 0.75000000000000 0.50000000000000 0.08333333333333 69.723 > 79 93 Ga 0.25000000000000 0.50000000000000 0.41666666666667 69.723 > 79 94 Ga 0.75000000000000 0.50000000000000 0.41666666666667 69.723 > 79 95 Ga 0.25000000000000 0.50000000000000 0.75000000000000 69.723 > 79 96 Ga 0.75000000000000 0.50000000000000 0.75000000000000 69.723 > 79 97 As 0.10094340782506 0.09537700353808 0.16666666666667 74.922 > 97 98 As 0.60094340782506 0.09537700353808 0.16666666666667 74.922 > 97 99 As 0.10094340782506 0.09537700353808 0.50000000000000 74.922 > 97 100 As 0.60094340782506 0.09537700353808 0.50000000000000 74.922 > 97 101 As 0.10094340782506 0.09537700353808 0.83333333333333 74.922 > 97 102 As 0.60094340782506 0.09537700353808 0.83333333333333 74.922 > 97 103 As 0.14905659217494 0.40462299646192 0.00000000000000 74.922 > 103 104 As 0.64905659217494 0.40462299646192 0.00000000000000 74.922 > 103 105 As 0.14905659217494 0.40462299646192 0.33333333333333 74.922 > 103 106 As 0.64905659217494 0.40462299646192 0.33333333333333 74.922 > 103 107 As 0.14905659217494 0.40462299646192 0.66666666666667 74.922 > 103 108 As 0.64905659217494 0.40462299646192 0.66666666666667 74.922 > 103 109 As 0.35094340782506 0.40462299646192 0.16666666666667 74.922 > 109 110 As 0.85094340782506 0.40462299646192 0.16666666666667 74.922 > 109 111 As 0.35094340782506 0.40462299646192 0.50000000000000 74.922 > 109 112 As 0.85094340782506 0.40462299646192 0.50000000000000 74.922 > 109 113 As 0.35094340782506 0.40462299646192 0.83333333333333 74.922 > 109 114 As 0.85094340782506 0.40462299646192 0.83333333333333 74.922 > 109 115 As 0.39905659217494 0.09537700353808 0.00000000000000 74.922 > 115 116 As 0.89905659217494 0.09537700353808 0.00000000000000 74.922 > 115 117 As 0.39905659217494 0.09537700353808 0.33333333333333 74.922 > 115 118 As 0.89905659217494 0.09537700353808 0.33333333333333 74.922 > 115 119 As 0.39905659217494 0.09537700353808 0.66666666666667 74.922 > 115 120 As 0.89905659217494 0.09537700353808 0.66666666666667 74.922 > 115 121 As 0.35094340782506 0.59537700353808 0.00000000000000 74.922 > 97 122 As 0.85094340782506 0.59537700353808 0.00000000000000 74.922 > 97 123 As 0.35094340782506 0.59537700353808 0.33333333333333 74.922 > 97 124 As 0.85094340782506 0.59537700353808 0.33333333333333 74.922 > 97 125 As 0.35094340782506 0.59537700353808 0.66666666666667 74.922 > 97 126 As 0.85094340782506 0.59537700353808 0.66666666666667 74.922 > 97 127 As 0.39905659217494 0.90462299646192 0.16666666666667 74.922 > 103 128 As 0.89905659217494 0.90462299646192 0.16666666666667 74.922 > 103 129 As 0.39905659217494 0.90462299646192 0.50000000000000 74.922 > 103 130 As 0.89905659217494 0.90462299646192 0.50000000000000 74.922 > 103 131 As 0.39905659217494 0.90462299646192 0.83333333333333 74.922 > 103 132 As 0.89905659217494 0.90462299646192 0.83333333333333 74.922 > 103 133 As 0.10094340782506 0.90462299646192 0.00000000000000 74.922 > 109 134 As 0.60094340782506 0.90462299646192 0.00000000000000 74.922 > 109 135 As 0.10094340782506 0.90462299646192 0.33333333333333 74.922 > 109 136 As 0.60094340782506 0.90462299646192 0.33333333333333 74.922 > 109 137 As 0.10094340782506 0.90462299646192 0.66666666666667 74.922 > 109 138 As 0.60094340782506 0.90462299646192 0.66666666666667 74.922 > 109 139 As 0.14905659217494 0.59537700353808 0.16666666666667 74.922 > 115 140 As 0.64905659217494 0.59537700353808 0.16666666666667 74.922 > 115 141 As 0.14905659217494 0.59537700353808 0.50000000000000 74.922 > 115 142 As 0.64905659217494 0.59537700353808 0.50000000000000 74.922 > 115 143 As 0.14905659217494 0.59537700353808 0.83333333333333 74.922 > 115 144 As 0.64905659217494 0.59537700353808 0.83333333333333 74.922 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.5928972 0.0000000 0.0000000 0.0000000 6.6903428 0.0000000 0.0000000 0.0000000 10.7059466 -------------------------- Born effective charges -------------------------- 1 Na 1.4325407 0.0000000 0.0000000 0.0000000 0.1910352 0.0000000 0.0000000 0.0000000 0.8573644 2 Na 1.4325407 0.0000000 0.0000000 0.0000000 0.1910352 0.0000000 0.0000000 0.0000000 0.8573644 3 K 1.0267714 -0.3115861 0.0000000 -0.1171713 1.3636839 0.0000000 0.0000000 0.0000000 1.1522813 4 K 1.0267714 0.3115861 0.0000000 0.1171713 1.3636839 0.0000000 0.0000000 0.0000000 1.1522813 5 K 1.0267714 0.3115861 0.0000000 0.1171713 1.3636839 0.0000000 0.0000000 0.0000000 1.1522813 6 K 1.0267714 -0.3115861 0.0000000 -0.1171713 1.3636839 0.0000000 0.0000000 0.0000000 1.1522813 7 Ga 1.3586565 0.0000000 0.0000000 0.0000000 0.8960282 0.0000000 0.0000000 0.0000000 3.7667618 8 Ga 1.3586565 0.0000000 0.0000000 0.0000000 0.8960282 0.0000000 0.0000000 0.0000000 3.7667618 9 As -2.4223700 -0.7806120 0.0000000 -0.5396380 -1.9072156 0.0000000 0.0000000 0.0000000 -3.4643444 10 As -2.4223700 -0.7806120 0.0000000 -0.5396380 -1.9072156 0.0000000 0.0000000 0.0000000 -3.4643444 11 As -2.4223700 0.7806120 0.0000000 0.5396380 -1.9072156 0.0000000 0.0000000 0.0000000 -3.4643444 12 As -2.4223700 0.7806120 0.0000000 0.5396380 -1.9072156 0.0000000 0.0000000 0.0000000 -3.4643444 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxz) 0.00000000 (yxz) 0.00000000 (yzx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 1 336 ] Grid generation matrix: [ 0 7 7 ] [ 3 0 3 ] [ 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: 0.60, Number of G-points: 295, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 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| -0.000 ( 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 2.228 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 4.097 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 4.158 ( 0.000 0.000 0.000) 0.000 4.307 ( 0.000 0.000 0.000) 0.000 4.666 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 5.243 ( 0.000 0.000 0.000) 0.000 5.331 ( 0.000 0.000 0.000) 0.000 5.492 ( 0.000 0.000 0.000) 0.000 5.639 ( 0.000 0.000 0.000) 0.000 5.995 ( 0.000 0.000 0.000) 0.000 6.333 ( 0.000 0.000 0.000) 0.000 6.521 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 6.732 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.66 -0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -5.609 4.171 11.116) 13.131 1.629 ( -6.116 3.068 10.665) 12.671 1.954 ( -0.799 1.163 -0.668) 1.561 2.050 ( -2.217 -7.660 -1.667) 8.147 2.066 ( 3.180 -1.799 7.251) 8.119 2.152 ( -1.576 -6.525 -0.921) 6.776 2.369 ( -0.872 2.708 -2.284) 3.648 2.532 ( 2.079 2.454 -7.699) 8.343 2.592 ( 5.651 -0.248 2.144) 6.049 2.628 ( 3.494 3.215 -1.344) 4.934 2.742 ( 9.171 0.707 -3.262) 9.760 2.838 ( 4.954 5.045 -0.997) 7.141 2.953 ( 1.578 -1.150 -0.303) 1.976 3.004 ( 5.053 3.958 -0.907) 6.483 3.101 ( 4.809 -3.483 -9.396) 11.115 3.197 ( 0.004 3.245 -3.262) 4.601 3.541 ( 0.067 -1.137 1.615) 1.977 3.604 ( 0.150 -3.819 -1.556) 4.126 3.803 ( -8.194 1.494 2.148) 8.601 3.827 ( -7.353 -0.277 1.002) 7.426 4.038 ( -0.617 -7.079 0.983) 7.173 4.226 ( -0.192 3.482 -0.774) 3.572 4.642 ( -0.863 -0.014 5.471) 5.539 4.678 ( -2.784 -0.980 4.807) 5.641 4.847 ( -3.800 -1.400 3.446) 5.318 4.938 ( -8.484 1.225 0.421) 8.582 5.265 ( 2.051 0.007 11.738) 11.916 5.345 ( -4.007 -0.069 5.176) 6.546 5.409 ( -1.184 0.781 -2.971) 3.292 5.834 ( -1.123 0.516 5.180) 5.325 5.861 ( -0.107 -0.044 -3.413) 3.415 5.988 ( 0.178 -0.057 -8.669) 8.671 6.175 ( 4.004 -4.215 3.031) 6.556 6.383 ( 2.000 0.319 -4.352) 4.800 6.466 ( 4.454 1.340 -4.624) 6.559 6.552 ( 5.251 1.428 -3.098) 6.262 ======================= Grid point 2 (3/72) ======================= q-point: (-0.67 0.42 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 9.379 -1.944 -9.357) 13.391 1.617 ( 5.271 -1.135 -5.097) 7.419 1.783 ( -2.799 -1.665 -6.312) 7.103 1.940 ( -0.749 3.744 -12.189) 12.773 2.097 ( 3.793 0.736 0.817) 3.950 2.186 ( -1.099 3.398 -0.605) 3.622 2.396 ( -2.339 1.726 6.069) 6.729 2.490 ( -5.108 1.510 -3.390) 6.314 2.504 ( -4.452 0.568 4.309) 6.222 2.651 ( -1.766 -4.995 3.792) 6.515 2.732 ( -0.473 -2.470 9.609) 9.932 2.838 ( -2.936 -1.736 5.629) 6.582 2.928 ( -0.517 -2.633 2.645) 3.768 2.970 ( -1.767 -1.782 -0.350) 2.535 3.191 ( -0.778 -0.402 2.214) 2.381 3.329 ( -0.072 -0.285 14.429) 14.432 3.465 ( -0.360 -0.315 -5.261) 5.283 3.649 ( 0.899 7.000 0.660) 7.088 3.907 ( 2.695 -0.174 -1.843) 3.270 3.940 ( 6.334 1.510 -0.400) 6.523 4.073 ( 2.472 2.279 1.571) 3.711 4.198 ( -4.060 -4.080 0.371) 5.768 4.525 ( 0.582 -0.493 -8.770) 8.803 4.630 ( 5.061 1.855 -11.656) 12.842 4.754 ( -2.346 -0.089 -3.614) 4.310 5.050 ( 1.208 0.049 -8.121) 8.210 5.076 ( 4.460 -0.251 -1.407) 4.683 5.307 ( -0.609 -0.061 -3.820) 3.869 5.450 ( -0.719 -0.662 0.717) 1.212 5.601 ( -1.448 0.487 -12.596) 12.688 5.827 ( -2.304 0.098 -0.084) 2.308 6.099 ( -1.378 -0.011 4.083) 4.309 6.226 ( 3.433 2.549 5.119) 6.669 6.421 ( -1.830 -1.745 2.684) 3.687 6.551 ( -2.947 1.741 6.071) 6.969 6.579 ( 0.365 -2.656 8.497) 8.909 ======================= Grid point 3 (4/72) ======================= q-point: (-0.01 0.13 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 16.491 -0.000 14.695) 22.088 0.629 ( 15.596 -0.000 14.435) 21.251 1.055 ( 20.108 -0.000 28.182) 34.620 2.251 ( 1.251 0.000 -2.599) 2.884 2.275 ( -4.664 0.000 0.270) 4.672 2.304 ( -3.702 0.000 -0.027) 3.702 2.486 ( -1.866 0.000 -5.820) 6.111 2.576 ( -4.421 -0.000 2.292) 4.980 2.627 ( -1.274 0.000 -0.792) 1.500 2.679 ( 3.347 0.000 -0.483) 3.382 2.759 ( -0.462 0.000 -1.951) 2.005 2.916 ( 0.177 -0.000 1.492) 1.503 2.999 ( -2.155 0.000 -1.428) 2.586 3.186 ( -12.394 0.000 -2.206) 12.589 3.306 ( -6.130 0.000 -1.841) 6.401 3.310 ( 5.033 -0.000 1.280) 5.193 3.653 ( 0.791 0.000 -5.660) 5.715 3.767 ( 10.868 0.000 -3.865) 11.535 3.798 ( 0.359 -0.000 0.353) 0.504 3.836 ( -0.139 0.000 -0.011) 0.139 4.043 ( -1.297 0.000 -2.211) 2.563 4.151 ( 2.766 0.000 -0.352) 2.789 4.313 ( 2.714 -0.000 10.191) 10.547 4.343 ( -0.834 -0.000 6.436) 6.489 4.707 ( 1.685 -0.000 2.257) 2.816 4.782 ( 5.273 0.000 -0.973) 5.362 4.981 ( -2.246 -0.000 2.520) 3.376 5.307 ( -0.095 0.000 -0.880) 0.885 5.470 ( -0.697 0.000 -1.137) 1.334 5.530 ( -6.984 -0.000 14.305) 15.919 5.963 ( -2.310 0.000 -0.743) 2.426 6.287 ( -0.974 0.000 -3.952) 4.070 6.403 ( -3.433 -0.000 5.538) 6.516 6.511 ( -2.343 0.000 -0.122) 2.347 6.541 ( -1.831 0.000 -4.768) 5.108 6.704 ( 0.643 0.000 -3.594) 3.651 ======================= Grid point 4 (5/72) ======================= q-point: (-0.35 -0.15 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( -5.701 -0.894 -9.596) 11.198 1.563 ( -3.066 1.807 2.520) 4.361 1.951 ( 1.831 -2.562 -6.053) 6.823 2.045 ( 3.809 4.396 10.622) 12.110 2.144 ( -1.859 -5.319 4.886) 7.458 2.246 ( 1.819 1.953 -0.469) 2.710 2.342 ( 0.353 -1.747 2.715) 3.248 2.453 ( 0.913 5.033 -3.012) 5.936 2.668 ( 2.120 -1.925 -4.372) 5.226 2.704 ( 0.781 0.290 0.436) 0.941 2.792 ( -0.634 -3.560 -10.043) 10.674 2.892 ( 1.234 4.275 4.619) 6.413 3.034 ( 2.520 -2.822 -0.158) 3.787 3.063 ( 6.071 -1.737 0.941) 6.384 3.160 ( 6.829 1.246 0.331) 6.949 3.202 ( 6.275 2.357 0.606) 6.731 3.543 ( -2.836 -2.719 -0.052) 3.929 3.609 ( 0.970 -3.102 -0.139) 3.253 3.665 ( -5.684 4.700 0.013) 7.375 3.744 ( -2.881 4.914 3.418) 6.643 4.047 ( -1.245 -7.789 2.289) 8.213 4.171 ( -2.440 2.894 -1.607) 4.113 4.696 ( -0.522 -0.962 1.553) 1.900 4.712 ( -0.769 0.311 1.817) 1.997 4.743 ( -5.055 -0.537 -2.986) 5.896 4.776 ( -5.638 1.992 -0.232) 5.984 5.301 ( -1.636 -0.223 2.812) 3.261 5.305 ( -2.342 0.104 -2.722) 3.592 5.615 ( -0.361 -0.109 -15.916) 15.920 5.617 ( 0.014 0.042 15.961) 15.961 5.835 ( -3.453 -0.105 3.120) 4.655 5.836 ( -2.846 -0.020 -3.757) 4.713 6.364 ( 4.625 -2.514 1.079) 5.374 6.401 ( 2.551 0.204 1.754) 3.102 6.554 ( 4.726 -1.649 0.182) 5.009 6.629 ( 5.221 3.900 -1.483) 6.683 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.32 -0.44 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -13.260 -0.736 -8.032) 15.521 1.494 ( -10.702 2.086 -2.736) 11.241 1.678 ( 6.827 -2.655 -7.100) 10.201 1.816 ( -2.419 2.189 -0.554) 3.309 2.158 ( 0.192 -2.066 1.053) 2.326 2.201 ( 5.619 -0.066 -1.966) 5.953 2.354 ( 3.177 3.172 -4.439) 6.313 2.491 ( 1.678 -0.881 -1.323) 2.311 2.607 ( 4.021 3.507 5.184) 7.439 2.684 ( -0.633 -4.354 5.861) 7.329 2.831 ( -5.006 2.520 3.879) 6.815 2.878 ( -0.655 0.854 3.939) 4.083 2.942 ( -1.489 -0.478 2.034) 2.566 3.008 ( 4.059 0.188 0.008) 4.064 3.178 ( -2.502 0.922 1.739) 3.183 3.369 ( 1.699 -2.852 -5.168) 6.142 3.623 ( -0.732 0.505 10.246) 10.285 3.684 ( 2.939 3.896 2.857) 5.655 3.897 ( -2.281 -2.118 0.035) 3.113 4.041 ( -1.175 -3.516 1.888) 4.160 4.115 ( 0.066 1.494 0.534) 1.588 4.153 ( 0.467 -0.430 2.478) 2.559 4.330 ( -0.202 -0.099 -11.021) 11.023 4.421 ( -0.914 -0.400 -11.328) 11.372 4.739 ( 0.281 -0.138 0.930) 0.981 4.924 ( -0.206 -0.464 -5.474) 5.497 5.048 ( -3.691 0.194 -0.951) 3.816 5.253 ( 1.199 -0.163 -2.014) 2.350 5.362 ( 1.094 -0.282 -9.518) 9.584 5.467 ( -0.264 0.707 -0.136) 0.767 5.835 ( 2.017 -0.081 0.484) 2.076 6.139 ( 2.377 0.085 0.856) 2.528 6.388 ( 1.485 0.235 4.017) 4.289 6.405 ( -1.683 -1.739 0.425) 2.457 6.622 ( -1.042 3.503 4.841) 6.066 6.713 ( 0.096 -1.765 4.254) 4.607 ======================= Grid point 6 (7/72) ======================= q-point: (-0.02 0.27 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 14.603 -0.000 11.283) 18.454 1.232 ( 16.779 -0.000 15.691) 22.973 1.832 ( 8.208 -0.000 18.299) 20.055 2.038 ( -13.269 0.000 0.992) 13.306 2.212 ( -1.223 0.000 -1.042) 1.607 2.275 ( -0.244 0.000 -0.855) 0.889 2.382 ( 3.362 0.000 -7.165) 7.915 2.495 ( -5.708 -0.000 1.518) 5.906 2.624 ( 2.510 0.000 -5.980) 6.485 2.668 ( -1.875 0.000 -3.847) 4.280 2.702 ( -5.258 -0.000 2.664) 5.894 2.762 ( -6.261 0.000 -7.126) 9.486 2.955 ( -5.175 -0.000 1.420) 5.366 3.001 ( 4.730 0.000 -0.723) 4.785 3.138 ( -5.309 0.000 -1.835) 5.618 3.336 ( -1.064 0.000 -9.331) 9.391 3.561 ( -0.383 -0.000 0.459) 0.598 3.703 ( -3.367 0.000 -5.092) 6.105 3.874 ( 2.029 -0.000 0.563) 2.106 3.904 ( 4.854 0.000 -0.572) 4.888 4.014 ( 3.243 0.000 -1.616) 3.624 4.208 ( 1.124 -0.000 1.258) 1.687 4.516 ( 1.316 -0.000 9.225) 9.318 4.608 ( 4.193 -0.000 9.853) 10.708 4.798 ( 0.158 -0.000 5.290) 5.292 4.905 ( 8.391 0.000 -0.908) 8.440 5.041 ( -0.530 -0.000 8.188) 8.205 5.310 ( 0.312 -0.000 0.904) 0.956 5.428 ( -0.054 0.000 -2.223) 2.224 5.668 ( -2.537 -0.000 10.572) 10.872 5.893 ( -2.556 0.000 -0.373) 2.583 6.146 ( -2.745 0.000 -5.924) 6.529 6.380 ( -5.167 0.000 -1.833) 5.482 6.395 ( 0.279 0.000 -8.108) 8.113 6.453 ( -2.451 -0.000 2.030) 3.182 6.621 ( 0.199 0.000 -6.381) 6.384 ======================= Grid point 7 (8/72) ======================= q-point: (-0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -0.000 -6.771 -15.885) 17.268 1.416 ( -0.000 -4.960 -15.511) 16.285 1.990 ( 0.000 3.479 7.324) 8.108 2.087 ( 0.000 3.693 -19.865) 20.206 2.218 ( -0.000 -3.797 4.753) 6.083 2.342 ( 0.000 6.178 9.976) 11.734 2.345 ( -0.000 -4.226 -0.825) 4.306 2.462 ( -0.000 -2.060 -3.915) 4.424 2.497 ( 0.000 4.295 0.619) 4.340 2.637 ( -0.000 -4.536 -2.374) 5.120 2.732 ( -0.000 -3.016 2.692) 4.043 2.995 ( 0.000 4.401 -0.897) 4.492 3.124 ( -0.000 -7.299 2.535) 7.726 3.174 ( -0.000 -1.798 4.673) 5.007 3.286 ( 0.000 6.863 -0.738) 6.902 3.367 ( 0.000 2.040 8.242) 8.490 3.473 ( -0.000 -4.315 -0.468) 4.341 3.495 ( -0.000 -1.223 -4.707) 4.864 3.689 ( 0.000 3.830 3.073) 4.910 3.776 ( 0.000 6.765 1.548) 6.940 4.088 ( -0.000 -6.744 2.936) 7.355 4.098 ( 0.000 3.122 -2.173) 3.804 4.584 ( 0.000 0.191 -6.054) 6.057 4.654 ( 0.000 0.933 -5.767) 5.842 4.707 ( -0.000 -1.304 0.622) 1.445 4.743 ( 0.000 0.191 0.810) 0.832 5.224 ( 0.000 0.050 -0.940) 0.941 5.306 ( 0.000 0.129 -12.561) 12.561 5.372 ( 0.000 0.343 2.553) 2.576 5.729 ( -0.000 -0.322 -2.963) 2.980 5.881 ( -0.000 -0.617 4.832) 4.872 5.919 ( -0.000 0.229 14.364) 14.365 6.405 ( 0.000 1.060 -0.717) 1.280 6.491 ( 0.000 0.936 3.074) 3.213 6.608 ( -0.000 -3.281 0.709) 3.356 6.662 ( 0.000 4.222 -2.367) 4.840 ======================= Grid point 8 (9/72) ======================= q-point: ( 0.31 -0.31 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -17.714 3.451 0.000) 18.047 1.116 ( -19.495 6.173 0.000) 20.449 1.455 ( -19.142 10.593 0.000) 21.877 1.915 ( 12.787 -7.128 -0.000) 14.639 2.182 ( 0.385 -5.655 -0.000) 5.668 2.297 ( 4.419 -3.821 -0.000) 5.842 2.400 ( 1.203 5.506 0.000) 5.635 2.495 ( 3.391 -3.073 -0.000) 4.576 2.744 ( -1.928 1.498 0.000) 2.441 2.756 ( -5.382 5.913 0.000) 7.996 2.824 ( 11.294 5.248 -0.000) 12.454 2.914 ( -2.276 1.983 0.000) 3.018 2.976 ( 8.143 -1.122 -0.000) 8.219 3.105 ( -1.938 -0.790 0.000) 2.093 3.184 ( 4.062 2.310 -0.000) 4.673 3.337 ( 1.375 0.016 -0.000) 1.375 3.642 ( -2.172 -5.374 -0.000) 5.796 3.778 ( -4.388 -3.840 0.000) 5.831 3.828 ( -1.364 -1.450 0.000) 1.990 3.989 ( -5.304 -2.320 0.000) 5.790 4.165 ( -2.827 -2.943 0.000) 4.080 4.210 ( 2.353 -0.098 -0.000) 2.355 4.219 ( -1.203 -0.095 0.000) 1.207 4.233 ( 2.956 6.968 0.000) 7.569 4.717 ( -2.345 -0.638 0.000) 2.430 4.904 ( 2.403 -0.453 -0.000) 2.445 4.932 ( -6.225 0.501 0.000) 6.246 5.241 ( 0.520 0.556 -0.000) 0.761 5.281 ( 1.172 -0.866 -0.000) 1.458 5.467 ( 0.202 0.366 0.000) 0.418 5.903 ( 3.432 -0.166 -0.000) 3.436 6.233 ( 3.501 -1.404 -0.000) 3.772 6.312 ( -5.812 -6.425 0.000) 8.664 6.481 ( 2.732 2.792 -0.000) 3.907 6.666 ( 0.677 4.603 0.000) 4.652 6.751 ( 0.091 -0.350 -0.000) 0.362 ======================= Grid point 9 (10/72) ======================= q-point: (-0.03 0.40 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 9.462 -0.000 8.721) 12.868 1.794 ( 4.772 -0.000 11.514) 12.464 1.867 ( -2.167 -0.000 5.432) 5.848 2.029 ( 1.600 0.000 -4.533) 4.807 2.190 ( -7.821 0.000 -3.684) 8.645 2.246 ( -2.547 0.000 -6.176) 6.681 2.299 ( -1.477 -0.000 13.673) 13.753 2.400 ( -4.610 -0.000 2.115) 5.072 2.452 ( -1.142 0.000 -5.399) 5.518 2.550 ( 2.763 0.000 -7.424) 7.921 2.568 ( 0.110 0.000 -3.270) 3.272 2.722 ( 0.813 -0.000 0.734) 1.095 2.985 ( -4.987 0.000 -2.729) 5.685 3.003 ( -1.629 0.000 -11.832) 11.944 3.039 ( 2.335 -0.000 3.221) 3.978 3.108 ( 2.429 0.000 -3.618) 4.358 3.555 ( -0.649 0.000 -2.435) 2.520 3.568 ( -2.601 -0.000 1.832) 3.182 3.911 ( -0.222 -0.000 1.154) 1.175 3.946 ( 1.487 0.000 -1.188) 1.903 4.117 ( 6.981 0.000 -0.951) 7.045 4.208 ( -3.887 -0.000 1.212) 4.072 4.678 ( 0.315 -0.000 5.169) 5.179 4.742 ( 0.419 -0.000 0.816) 0.918 4.983 ( -0.359 -0.000 11.122) 11.128 5.085 ( 6.700 -0.000 0.115) 6.701 5.207 ( -1.040 -0.000 8.171) 8.236 5.400 ( 1.320 0.000 -2.473) 2.804 5.412 ( 1.815 -0.000 9.349) 9.524 5.835 ( -0.009 -0.000 9.887) 9.887 5.844 ( -1.732 -0.000 1.245) 2.133 5.950 ( -1.238 0.000 -10.839) 10.909 6.170 ( -6.673 0.000 -4.544) 8.073 6.296 ( 4.121 0.000 -6.936) 8.068 6.428 ( -2.384 0.000 -0.022) 2.384 6.462 ( -1.038 0.000 -7.786) 7.855 ======================= Grid point 10 (11/72) ======================= q-point: (-0.36 0.11 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 6.675 -7.654 -15.690) 18.690 1.085 ( 5.647 -7.329 -18.051) 20.283 1.703 ( 9.264 -5.616 -24.206) 26.520 2.134 ( 0.154 6.407 3.831) 7.466 2.224 ( -7.315 1.700 -1.553) 7.669 2.311 ( -0.685 -2.162 2.753) 3.566 2.412 ( -0.159 1.527 3.783) 4.083 2.473 ( -0.307 2.985 1.272) 3.259 2.585 ( 1.334 -0.412 5.303) 5.484 2.656 ( 0.598 -4.613 1.653) 4.937 2.816 ( -0.784 -2.926 0.267) 3.041 2.894 ( -1.003 1.719 2.490) 3.187 3.074 ( -7.675 -6.491 0.940) 10.096 3.135 ( -9.130 2.708 -0.102) 9.524 3.243 ( -3.542 0.226 3.945) 5.307 3.377 ( -0.963 -1.884 1.240) 2.452 3.536 ( 2.208 -0.164 2.622) 3.431 3.634 ( 8.048 4.810 0.260) 9.379 3.708 ( -1.694 2.592 3.208) 4.459 3.812 ( 2.169 4.673 0.269) 5.159 4.089 ( 1.363 1.460 -0.660) 2.104 4.147 ( 1.186 -3.797 1.378) 4.210 4.479 ( 1.496 0.339 -8.012) 8.158 4.526 ( 1.408 -0.493 -8.675) 8.802 4.753 ( 2.328 0.574 -2.941) 3.794 4.768 ( 4.795 -0.971 1.223) 5.043 5.072 ( -2.106 0.208 -8.153) 8.423 5.278 ( 2.216 0.360 1.277) 2.583 5.433 ( 0.213 0.182 2.395) 2.412 5.695 ( 0.155 -0.571 -4.760) 4.796 5.935 ( -1.727 0.062 2.132) 2.745 6.163 ( 0.579 0.460 8.441) 8.473 6.301 ( -2.617 9.613 -6.400) 11.841 6.507 ( -2.231 0.314 1.284) 2.593 6.576 ( -4.669 -3.216 2.819) 6.331 6.643 ( -0.730 -2.180 4.361) 4.930 ======================= Grid point 11 (12/72) ======================= q-point: ( 0.30 -0.18 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -6.231 11.115 13.922) 18.873 0.795 ( -13.461 10.690 11.091) 20.456 1.251 ( -16.783 14.644 20.620) 30.353 2.178 ( 0.152 -7.096 -1.180) 7.195 2.187 ( 9.449 -4.362 1.756) 10.554 2.339 ( 1.038 -0.271 -0.873) 1.383 2.444 ( 0.734 -5.655 3.232) 6.555 2.520 ( -2.304 1.207 -4.635) 5.315 2.653 ( 3.536 2.318 -1.933) 4.649 2.712 ( -0.936 5.780 -2.567) 6.393 2.831 ( -0.563 3.995 -2.683) 4.845 2.965 ( -2.872 0.393 -3.426) 4.487 3.069 ( 5.061 5.735 1.450) 7.785 3.153 ( 10.586 -2.199 -2.038) 11.002 3.298 ( 5.012 -0.651 -1.922) 5.407 3.355 ( -1.419 2.684 1.454) 3.366 3.584 ( -2.209 -7.201 0.064) 7.532 3.656 ( -5.278 -5.400 -2.917) 8.094 3.770 ( -0.589 -1.764 -2.227) 2.901 3.838 ( -2.066 0.069 -3.721) 4.257 4.085 ( -2.435 -3.959 -0.308) 4.658 4.175 ( -0.668 3.825 -1.299) 4.094 4.331 ( 0.443 0.949 6.441) 6.526 4.372 ( 0.951 4.357 6.204) 7.640 4.697 ( -1.860 -0.738 2.425) 3.144 4.791 ( -5.149 0.687 -0.983) 5.287 4.975 ( 2.372 -0.303 2.565) 3.507 5.298 ( 0.001 -0.731 -0.663) 0.987 5.463 ( 0.372 -0.596 -0.274) 0.754 5.522 ( 6.809 -0.812 14.734) 16.251 5.960 ( 2.131 -0.320 -0.742) 2.279 6.147 ( -7.704 -13.057 7.342) 16.845 6.278 ( 0.741 -0.862 -3.733) 3.903 6.523 ( 1.734 1.463 -0.534) 2.331 6.664 ( 3.664 4.703 -4.783) 7.643 6.723 ( 0.358 1.412 -3.459) 3.754 ======================= Grid point 12 (13/72) ======================= q-point: (-0.04 -0.46 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( -12.556 0.000 -3.175) 12.951 1.864 ( -0.140 -0.000 4.300) 4.302 1.894 ( 2.072 -0.000 2.333) 3.120 2.004 ( -5.825 0.000 -5.803) 8.222 2.125 ( 2.019 -0.000 6.968) 7.254 2.147 ( 9.873 0.000 -1.747) 10.027 2.377 ( -1.311 -0.000 2.801) 3.093 2.451 ( -1.815 -0.000 2.479) 3.073 2.459 ( 3.168 0.000 -1.084) 3.348 2.490 ( 3.355 0.000 -5.593) 6.522 2.647 ( 2.289 -0.000 8.767) 9.061 2.648 ( 2.381 0.000 -13.935) 14.137 2.873 ( 2.523 0.000 -0.400) 2.554 2.902 ( 3.781 -0.000 4.314) 5.736 3.075 ( -1.802 -0.000 1.156) 2.141 3.117 ( 1.744 0.000 -3.840) 4.217 3.522 ( -2.261 -0.000 0.893) 2.431 3.587 ( 2.914 0.000 -0.233) 2.923 3.918 ( -1.779 -0.000 1.957) 2.644 3.934 ( -0.586 0.000 -1.127) 1.270 4.097 ( -7.823 -0.000 1.181) 7.911 4.225 ( 3.839 0.000 -0.650) 3.894 4.735 ( -0.575 0.000 -1.018) 1.169 4.739 ( -0.134 -0.000 1.473) 1.479 5.049 ( -7.496 -0.000 4.391) 8.687 5.102 ( -3.631 0.000 -2.228) 4.260 5.342 ( 1.446 0.000 -5.641) 5.823 5.342 ( 0.773 -0.000 3.863) 3.940 5.661 ( -2.269 -0.000 15.522) 15.687 5.668 ( -1.524 0.000 -15.389) 15.465 5.912 ( 0.516 -0.000 1.716) 1.792 5.918 ( 1.786 0.000 -3.230) 3.691 6.136 ( -0.141 -0.000 9.333) 9.334 6.206 ( 6.612 0.000 -8.623) 10.866 6.374 ( -1.542 -0.000 1.252) 1.986 6.430 ( 3.705 0.000 -0.405) 3.727 ======================= Grid point 13 (14/72) ======================= q-point: (-0.37 0.25 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 16.550 -2.061 -10.021) 19.456 1.146 ( 17.992 -6.378 -4.498) 19.612 1.600 ( 14.417 -7.941 -13.174) 21.082 1.934 ( -12.864 6.058 -2.024) 14.363 2.174 ( -0.491 4.895 0.648) 4.962 2.305 ( -3.323 2.755 -0.248) 4.324 2.427 ( -0.734 -2.417 -2.308) 3.422 2.510 ( -2.532 0.484 -0.979) 2.757 2.648 ( 1.934 -1.934 6.062) 6.651 2.747 ( 1.571 -3.098 3.621) 5.018 2.820 ( -8.984 -4.694 0.570) 10.152 2.868 ( -1.909 -0.568 4.937) 5.323 2.971 ( -4.325 -0.841 0.397) 4.424 3.051 ( 1.815 0.134 4.140) 4.523 3.179 ( -4.854 -2.067 0.116) 5.277 3.385 ( 0.151 0.213 -3.079) 3.090 3.616 ( 0.643 3.986 4.970) 6.403 3.716 ( 0.450 0.525 3.271) 3.343 3.818 ( 3.893 5.415 0.183) 6.672 3.941 ( 5.950 1.842 3.662) 7.225 4.121 ( 0.892 -0.820 2.338) 2.633 4.177 ( -0.896 -2.137 0.672) 2.413 4.328 ( -0.024 0.178 -9.309) 9.310 4.380 ( 1.839 0.013 -10.072) 10.238 4.734 ( 1.120 0.421 -1.712) 2.089 4.925 ( 5.821 -0.309 0.082) 5.830 4.932 ( -0.345 0.254 -2.634) 2.669 5.285 ( -1.281 0.502 -1.399) 1.962 5.409 ( -3.325 0.554 -12.630) 13.072 5.466 ( -0.141 -0.606 -0.428) 0.755 5.898 ( -3.345 0.149 0.423) 3.375 6.215 ( -3.450 0.914 2.011) 4.097 6.298 ( 5.075 6.570 1.277) 8.400 6.470 ( -3.073 -2.392 1.037) 4.030 6.615 ( -0.693 -4.688 5.071) 6.941 6.715 ( -0.247 0.316 3.584) 3.606 ======================= Grid point 14 (15/72) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 0.000 12.235 14.423) 18.913 1.057 ( 0.000 8.265 20.551) 22.151 1.574 ( 0.000 6.975 30.465) 31.253 2.123 ( -0.000 -7.124 -4.890) 8.641 2.309 ( 0.000 3.169 -3.347) 4.609 2.325 ( 0.000 4.730 -0.294) 4.740 2.429 ( -0.000 -8.678 -0.086) 8.678 2.478 ( -0.000 -4.910 -3.001) 5.755 2.588 ( -0.000 -0.829 -7.457) 7.503 2.618 ( 0.000 8.361 -0.860) 8.405 2.808 ( 0.000 2.748 -4.693) 5.438 2.932 ( -0.000 -3.367 3.969) 5.205 3.152 ( 0.000 4.943 1.310) 5.114 3.265 ( -0.000 -0.093 0.316) 0.329 3.275 ( 0.000 0.393 -4.888) 4.904 3.428 ( -0.000 -5.129 1.399) 5.317 3.467 ( 0.000 3.433 -0.459) 3.464 3.520 ( -0.000 -1.396 -5.925) 6.087 3.753 ( -0.000 -2.249 -3.676) 4.310 3.779 ( -0.000 -6.104 0.897) 6.170 4.060 ( -0.000 -4.231 1.523) 4.497 4.138 ( 0.000 5.739 -2.243) 6.161 4.461 ( -0.000 -0.014 6.788) 6.788 4.513 ( 0.000 1.883 8.136) 8.351 4.714 ( 0.000 0.254 0.645) 0.693 4.726 ( 0.000 0.190 1.177) 1.192 5.102 ( -0.000 -0.193 7.598) 7.600 5.243 ( -0.000 -0.474 -2.458) 2.503 5.430 ( -0.000 -0.793 -2.559) 2.680 5.687 ( 0.000 0.902 1.644) 1.875 5.956 ( 0.000 0.047 -2.695) 2.695 6.150 ( 0.000 -0.396 -9.509) 9.517 6.340 ( -0.000 -11.232 8.499) 14.085 6.531 ( -0.000 -0.747 -0.986) 1.237 6.641 ( 0.000 1.340 -1.806) 2.249 6.650 ( 0.000 3.075 -3.596) 4.731 ======================= Grid point 15 (16/72) ======================= q-point: (-0.04 -0.33 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -8.085 0.000 -12.974) 15.287 1.528 ( -14.900 0.000 -14.712) 20.939 2.011 ( -0.204 -0.000 2.982) 2.989 2.043 ( 9.976 -0.000 1.416) 10.076 2.224 ( -1.090 -0.000 0.456) 1.181 2.240 ( -1.901 -0.000 3.010) 3.560 2.352 ( -1.571 0.000 -9.377) 9.508 2.498 ( -2.034 -0.000 6.404) 6.719 2.518 ( 5.192 0.000 -1.747) 5.478 2.606 ( 10.992 -0.000 6.345) 12.692 2.613 ( 2.918 -0.000 0.757) 3.015 2.764 ( 3.865 0.000 -1.536) 4.159 2.999 ( -1.425 -0.000 0.194) 1.438 3.011 ( 2.758 0.000 -3.055) 4.115 3.082 ( 3.517 -0.000 2.712) 4.441 3.144 ( 5.497 -0.000 8.287) 9.944 3.594 ( 1.716 -0.000 5.408) 5.674 3.595 ( -0.876 0.000 -1.720) 1.930 3.884 ( -2.330 0.000 -0.498) 2.382 3.904 ( -2.400 -0.000 0.377) 2.430 3.974 ( -5.022 -0.000 2.532) 5.624 4.234 ( -1.228 0.000 -1.337) 1.816 4.665 ( -0.877 0.000 -5.751) 5.817 4.720 ( -1.503 0.000 -2.762) 3.144 4.886 ( -10.016 -0.000 0.997) 10.065 4.913 ( -5.502 0.000 -4.666) 7.214 5.259 ( 2.612 0.000 -11.356) 11.653 5.350 ( -3.657 0.000 -6.570) 7.519 5.376 ( -0.706 -0.000 2.874) 2.960 5.816 ( -2.068 0.000 -5.362) 5.747 5.864 ( 0.086 -0.000 5.012) 5.012 5.991 ( 0.532 -0.000 8.450) 8.467 6.265 ( 2.092 -0.000 4.595) 5.049 6.360 ( 9.956 -0.000 0.032) 9.956 6.486 ( 0.949 -0.000 7.452) 7.513 6.499 ( 4.616 0.000 -2.435) 5.219 ======================= Grid point 16 (17/72) ======================= q-point: (-0.38 0.38 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 14.681 -0.677 -0.000) 14.696 1.466 ( 11.938 -3.117 -0.000) 12.338 1.591 ( -10.291 4.858 0.000) 11.380 1.842 ( 8.050 -3.696 -0.000) 8.858 2.164 ( -3.856 3.325 0.000) 5.091 2.179 ( -3.170 0.914 0.000) 3.299 2.300 ( -3.709 -4.110 0.000) 5.536 2.467 ( -2.543 1.567 0.000) 2.987 2.665 ( -1.122 -1.602 -0.000) 1.956 2.787 ( 1.361 0.196 -0.000) 1.375 2.859 ( -1.644 1.930 0.000) 2.535 2.875 ( 4.578 -3.631 -0.000) 5.843 2.965 ( 0.681 0.838 -0.000) 1.080 3.010 ( -2.732 -2.314 0.000) 3.581 3.231 ( 2.601 -0.289 -0.000) 2.617 3.288 ( -3.057 3.432 0.000) 4.596 3.651 ( -1.069 -3.978 -0.000) 4.119 3.811 ( -0.573 -0.316 0.000) 0.654 3.903 ( 3.903 2.635 -0.000) 4.709 4.067 ( -0.654 5.031 0.000) 5.074 4.124 ( -0.955 -2.274 -0.000) 2.466 4.170 ( -1.040 0.047 0.000) 1.041 4.238 ( 0.385 0.016 -0.000) 0.385 4.261 ( 1.691 -0.305 -0.000) 1.718 4.757 ( 0.989 0.249 -0.000) 1.019 4.863 ( -1.093 0.521 0.000) 1.211 5.038 ( 3.043 -0.175 -0.000) 3.048 5.226 ( -0.562 -0.459 0.000) 0.725 5.265 ( -0.369 0.537 0.000) 0.651 5.469 ( 0.359 -0.516 -0.000) 0.628 5.840 ( -1.904 0.083 0.000) 1.906 6.145 ( -2.880 0.019 0.000) 2.880 6.403 ( -1.901 -2.238 0.000) 2.937 6.434 ( 2.554 3.628 -0.000) 4.437 6.670 ( 0.757 -3.397 -0.000) 3.480 6.754 ( 0.238 1.658 0.000) 1.675 ======================= Grid point 17 (18/72) ======================= q-point: ( 0.28 0.09 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 7.431 3.780 15.422) 17.531 1.422 ( 1.926 5.154 15.429) 16.381 1.973 ( -0.560 -3.180 -4.144) 5.253 2.141 ( 2.323 -3.950 10.407) 11.371 2.213 ( -5.784 -2.021 -4.233) 7.447 2.233 ( 1.345 2.441 -3.741) 4.664 2.398 ( -3.849 -0.506 -0.051) 3.883 2.428 ( 1.810 0.055 -2.872) 3.395 2.522 ( 3.234 2.641 3.813) 5.655 2.658 ( -0.842 1.921 1.646) 2.666 2.765 ( 2.524 2.567 -3.505) 5.025 2.912 ( -7.408 -1.949 2.171) 7.962 3.049 ( -5.535 4.167 -1.299) 7.049 3.147 ( -2.147 1.525 -3.304) 4.225 3.148 ( -8.680 -2.803 -1.596) 9.260 3.282 ( -6.652 -1.169 -6.472) 9.355 3.540 ( 5.208 2.616 0.937) 5.903 3.612 ( 4.242 2.760 -0.982) 5.155 3.672 ( 0.968 -7.104 -0.922) 7.229 3.795 ( 2.178 -6.187 -1.707) 6.778 4.086 ( 0.170 6.366 -1.464) 6.534 4.141 ( 2.948 -2.663 1.123) 4.128 4.623 ( 2.524 -0.450 6.844) 7.309 4.665 ( 1.171 -1.507 5.353) 5.683 4.743 ( 4.181 1.600 -1.338) 4.672 4.790 ( 4.015 -0.545 0.257) 4.059 5.265 ( 3.292 -0.169 0.990) 3.442 5.299 ( -0.754 -0.002 14.285) 14.305 5.375 ( 0.343 0.140 -3.237) 3.258 5.765 ( 2.861 0.512 3.296) 4.394 5.865 ( -0.512 0.102 -6.345) 6.366 5.959 ( 2.484 0.024 -11.329) 11.598 6.356 ( -4.140 -0.908 0.561) 4.275 6.465 ( -2.862 -1.675 -3.115) 4.550 6.577 ( -2.693 3.314 -2.232) 4.818 6.587 ( -6.040 -2.951 2.605) 7.210 ======================= Grid point 18 (19/72) ======================= q-point: (-0.05 -0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -13.772 0.000 -17.919) 22.600 0.984 ( -4.959 0.000 -20.223) 20.822 1.622 ( -10.437 0.000 -29.615) 31.401 2.212 ( -0.705 -0.000 2.962) 3.045 2.258 ( 0.058 -0.000 2.290) 2.291 2.309 ( 9.992 -0.000 0.033) 9.992 2.329 ( -0.281 -0.000 7.891) 7.896 2.567 ( -2.622 -0.000 4.727) 5.405 2.594 ( 0.690 -0.000 0.750) 1.019 2.650 ( 0.039 -0.000 1.427) 1.427 2.755 ( -0.191 -0.000 0.133) 0.233 2.919 ( 3.907 -0.000 1.925) 4.355 2.974 ( 5.055 0.000 -0.851) 5.126 3.167 ( 11.148 -0.000 0.006) 11.148 3.246 ( 5.075 -0.000 4.500) 6.783 3.342 ( -2.240 0.000 -0.677) 2.340 3.535 ( -1.139 -0.000 4.940) 5.070 3.660 ( -7.269 -0.000 5.395) 9.053 3.837 ( -0.953 0.000 0.020) 0.954 3.849 ( 0.068 0.000 -2.324) 2.325 3.997 ( 0.954 -0.000 2.721) 2.884 4.155 ( -3.272 0.000 -0.698) 3.346 4.485 ( -1.414 0.000 -7.865) 7.991 4.525 ( -3.097 0.000 -10.754) 11.191 4.757 ( -4.797 -0.000 1.581) 5.051 4.760 ( -2.407 0.000 -2.898) 3.767 5.075 ( 2.135 0.000 -7.952) 8.234 5.282 ( -2.088 -0.000 1.489) 2.565 5.435 ( 0.399 -0.000 2.595) 2.626 5.688 ( -0.521 0.000 -4.472) 4.502 5.935 ( 1.591 -0.000 2.365) 2.850 6.169 ( -0.606 -0.000 8.672) 8.693 6.431 ( 2.873 -0.000 5.828) 6.498 6.513 ( 3.180 0.000 -0.387) 3.204 6.531 ( 7.793 0.000 -6.816) 10.354 6.613 ( -0.516 -0.000 5.626) 5.649 ======================= Grid point 19 (20/72) ======================= q-point: ( 0.61 -0.49 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( -9.570 3.969 5.358) 11.664 1.536 ( -1.862 1.498 3.222) 4.011 1.653 ( -2.629 0.479 8.874) 9.268 1.808 ( 0.986 -3.078 -0.562) 3.280 2.092 ( -2.484 -2.754 0.648) 3.765 2.182 ( 0.154 -1.501 0.685) 1.657 2.397 ( 1.439 -2.847 4.171) 5.252 2.463 ( 5.968 0.819 0.659) 6.060 2.610 ( 2.683 -0.657 -7.834) 8.307 2.730 ( 3.635 6.545 -4.137) 8.553 2.882 ( 0.093 2.255 -4.160) 4.733 2.938 ( 3.483 2.073 -3.406) 5.294 2.949 ( -0.277 1.819 0.648) 1.950 3.006 ( 3.177 -0.489 -4.296) 5.365 3.206 ( 0.162 1.811 -0.100) 1.821 3.326 ( -1.368 -0.249 5.928) 6.088 3.604 ( -4.039 -5.021 -5.483) 8.461 3.663 ( 2.322 -4.355 -6.664) 8.293 3.884 ( -5.105 2.420 0.335) 5.659 3.942 ( -5.197 -3.059 -0.536) 6.055 4.131 ( -2.094 -1.598 -4.344) 5.080 4.203 ( 4.912 4.121 -0.189) 6.414 4.333 ( 0.062 0.206 10.771) 10.773 4.399 ( -2.100 -1.169 10.516) 10.787 4.738 ( 0.073 0.071 -0.592) 0.601 4.920 ( -0.441 0.185 5.246) 5.268 5.053 ( -3.225 0.226 0.948) 3.369 5.249 ( 0.810 -0.156 2.176) 2.327 5.361 ( 0.912 0.168 9.293) 9.339 5.476 ( 0.360 -0.006 0.159) 0.394 5.833 ( 1.879 -0.063 -0.461) 1.935 6.137 ( 2.122 -0.235 -0.630) 2.226 6.294 ( -5.404 -3.936 -2.057) 6.995 6.478 ( 3.005 3.526 -2.708) 5.366 6.655 ( 1.971 -1.759 -4.179) 4.944 6.708 ( -0.279 2.404 -4.766) 5.345 ======================= Grid point 20 (21/72) ======================= q-point: ( 0.27 0.23 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 6.637 1.586 1.333) 6.953 1.708 ( 7.993 -3.862 1.898) 9.078 1.934 ( 1.226 2.891 5.445) 6.286 2.001 ( -0.263 -1.487 -7.406) 7.558 2.171 ( -2.588 3.646 -1.618) 4.755 2.196 ( 0.296 1.576 -4.732) 4.997 2.365 ( 1.951 -1.979 -1.592) 3.202 2.407 ( -3.058 -4.840 4.026) 6.999 2.596 ( -4.693 2.784 3.633) 6.555 2.635 ( -5.535 1.234 -2.020) 6.020 2.728 ( -5.581 -0.411 -0.460) 5.615 2.750 ( -8.530 -0.933 5.544) 10.216 2.942 ( -5.904 0.325 0.351) 5.923 2.995 ( -6.992 -3.256 -1.420) 7.843 3.049 ( 1.309 3.474 -1.838) 4.142 3.128 ( -0.659 -2.239 3.191) 3.953 3.554 ( -0.759 2.606 -0.661) 2.793 3.597 ( 0.275 -1.055 -0.580) 1.235 3.811 ( 7.037 0.100 0.401) 7.049 3.869 ( 8.107 -3.698 -2.193) 9.176 4.062 ( -0.206 8.056 -1.417) 8.183 4.208 ( 0.327 -4.315 1.139) 4.475 4.711 ( 0.882 0.172 -0.991) 1.338 4.723 ( 0.492 -0.692 -0.173) 0.866 4.892 ( 8.401 1.830 -1.213) 8.683 4.937 ( 8.420 -1.753 0.871) 8.645 5.339 ( 1.400 0.494 -1.963) 2.461 5.350 ( 1.136 -0.392 2.824) 3.069 5.624 ( 0.973 0.283 -16.760) 16.791 5.631 ( 1.193 -0.228 16.570) 16.614 5.898 ( 2.359 0.457 2.849) 3.727 5.910 ( 2.622 -0.529 -2.303) 3.530 6.241 ( -6.132 3.000 -2.720) 7.348 6.316 ( -5.737 -3.181 1.407) 6.709 6.438 ( -4.719 2.920 -1.588) 5.772 6.505 ( -5.489 -2.634 2.007) 6.410 ======================= Grid point 21 (22/72) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 0.000 0.000 -18.864) 18.864 0.492 ( 0.000 0.000 -25.171) 25.171 0.763 ( 0.000 0.000 -39.093) 39.093 2.222 ( -0.000 -0.000 0.544) 0.544 2.285 ( -0.000 -0.000 1.174) 1.174 2.371 ( 0.000 0.000 -4.041) 4.041 2.527 ( -0.000 -0.000 8.198) 8.198 2.578 ( -0.000 -0.000 0.953) 0.953 2.650 ( -0.000 -0.000 7.085) 7.085 2.700 ( -0.000 -0.000 0.685) 0.685 2.787 ( -0.000 -0.000 0.726) 0.726 2.910 ( 0.000 0.000 -3.099) 3.099 3.021 ( 0.000 0.000 -4.785) 4.785 3.239 ( -0.000 -0.000 2.110) 2.110 3.354 ( -0.000 -0.000 3.679) 3.679 3.425 ( 0.000 0.000 -0.222) 0.222 3.546 ( -0.000 -0.000 2.742) 2.742 3.640 ( -0.000 -0.000 3.622) 3.622 3.790 ( 0.000 0.000 -3.668) 3.668 3.852 ( -0.000 -0.000 0.863) 0.863 4.065 ( -0.000 -0.000 2.287) 2.287 4.109 ( -0.000 -0.000 0.564) 0.564 4.286 ( 0.000 0.000 -9.303) 9.303 4.356 ( 0.000 0.000 -4.743) 4.743 4.685 ( 0.000 0.000 -1.914) 1.914 4.721 ( -0.000 -0.000 0.524) 0.524 5.011 ( 0.000 0.000 -2.880) 2.880 5.305 ( -0.000 -0.000 2.549) 2.549 5.479 ( -0.000 -0.000 1.379) 1.379 5.649 ( 0.000 0.000 -0.975) 0.975 5.989 ( -0.000 -0.000 0.764) 0.764 6.290 ( -0.000 -0.000 4.557) 4.557 6.528 ( 0.000 0.000 -0.672) 0.672 6.538 ( 0.000 0.000 -4.791) 4.791 6.571 ( -0.000 -0.000 4.611) 4.611 6.695 ( -0.000 -0.000 3.614) 3.614 ======================= Grid point 22 (23/72) ======================= q-point: ( 0.60 -0.35 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -6.814 7.761 11.144) 15.194 1.427 ( -9.189 5.171 8.951) 13.831 1.870 ( -2.202 -5.803 9.079) 10.998 1.924 ( 5.544 -0.475 6.333) 8.430 2.063 ( -1.457 -4.484 -0.514) 4.742 2.180 ( 0.267 -5.951 -0.790) 6.010 2.431 ( 0.270 0.545 -1.355) 1.485 2.539 ( 1.473 -1.604 -1.077) 2.429 2.680 ( 1.570 5.743 -3.313) 6.813 2.731 ( -0.046 4.681 -8.414) 9.628 2.771 ( 12.942 3.489 -2.248) 13.591 2.875 ( 1.708 3.510 -3.242) 5.074 2.974 ( -0.308 -0.487 -2.361) 2.431 3.031 ( 6.674 3.834 -1.456) 7.833 3.224 ( 1.972 1.970 -0.886) 2.925 3.322 ( 0.325 -0.994 -9.532) 9.589 3.484 ( 1.120 -2.866 3.269) 4.489 3.639 ( -0.330 -7.165 -1.548) 7.337 3.742 ( -9.628 1.522 3.266) 10.280 3.837 ( -4.566 -2.119 -1.629) 5.290 4.032 ( -1.907 -4.816 -0.597) 5.214 4.240 ( -0.313 2.600 -0.640) 2.696 4.507 ( -1.158 0.200 8.582) 8.662 4.550 ( -1.534 -0.619 7.980) 8.150 4.775 ( -0.681 -0.621 3.502) 3.622 4.933 ( -7.592 0.791 -0.038) 7.633 5.036 ( 0.513 -0.103 9.025) 9.040 5.308 ( -0.873 -0.048 1.592) 1.816 5.454 ( -0.641 0.693 -1.511) 1.782 5.657 ( 3.216 -0.611 12.183) 12.615 5.887 ( 2.656 0.010 -0.487) 2.701 6.132 ( -0.614 -1.990 -2.662) 3.380 6.152 ( -1.510 -3.077 -2.697) 4.362 6.464 ( 2.069 0.804 -4.032) 4.602 6.588 ( 1.986 3.277 -7.015) 7.993 6.627 ( 3.499 0.245 -4.612) 5.795 ======================= Grid point 23 (24/72) ======================= q-point: (-0.74 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 8.746 -0.432 -10.138) 13.396 1.751 ( 3.133 0.539 -9.007) 9.551 1.936 ( -3.273 -2.359 -8.659) 9.553 2.030 ( 3.111 0.306 5.704) 6.505 2.127 ( 2.550 6.671 -3.186) 7.820 2.201 ( -0.117 0.890 2.613) 2.763 2.338 ( -4.936 -1.948 -4.166) 6.746 2.387 ( -3.995 -0.639 4.314) 5.914 2.514 ( -2.546 2.583 2.091) 4.186 2.572 ( -1.146 -1.665 5.270) 5.644 2.601 ( -3.362 -1.789 2.606) 4.615 2.749 ( -3.473 -2.808 2.770) 5.256 2.866 ( -2.379 -3.458 3.583) 5.519 3.002 ( 1.770 -0.942 5.428) 5.787 3.023 ( -2.427 1.635 4.984) 5.780 3.170 ( -2.167 -1.475 2.977) 3.967 3.547 ( -0.089 -0.232 -2.848) 2.859 3.615 ( 1.129 3.942 2.436) 4.769 3.945 ( 4.111 4.749 -1.141) 6.384 3.963 ( 3.431 -0.786 -2.677) 4.422 4.060 ( 3.431 1.564 0.296) 3.782 4.187 ( -3.870 -4.332 0.786) 5.862 4.661 ( 0.605 -0.630 -5.337) 5.408 4.730 ( 1.550 0.220 -1.381) 2.088 4.933 ( 3.947 1.903 -10.482) 11.360 5.101 ( 5.111 -0.426 -0.898) 5.206 5.222 ( -1.750 -0.269 -8.804) 8.980 5.411 ( 1.552 -0.354 -5.309) 5.543 5.419 ( 0.036 -0.225 -0.611) 0.652 5.826 ( -1.019 -0.209 -6.285) 6.371 5.854 ( -0.824 0.357 -5.633) 5.704 5.957 ( -1.609 -0.228 10.320) 10.447 6.117 ( -0.901 1.705 4.991) 5.350 6.373 ( 0.925 -1.526 6.309) 6.556 6.400 ( -2.789 0.178 5.385) 6.067 6.457 ( -2.352 -0.145 3.637) 4.333 ======================= Grid point 24 (25/72) ======================= q-point: (-0.07 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 19.656 -0.000 0.000) 19.656 0.544 ( 24.734 -0.000 0.000) 24.734 0.675 ( 30.768 -0.000 0.000) 30.768 2.269 ( -5.673 0.000 -0.000) 5.673 2.305 ( -1.344 0.000 -0.000) 1.344 2.324 ( -1.004 0.000 -0.000) 1.004 2.438 ( -3.997 0.000 -0.000) 3.997 2.610 ( 1.683 -0.000 0.000) 1.683 2.625 ( -5.144 0.000 -0.000) 5.144 2.653 ( 3.045 -0.000 0.000) 3.045 2.797 ( 3.163 -0.000 0.000) 3.163 2.895 ( -3.551 0.000 -0.000) 3.551 3.006 ( 4.570 -0.000 0.000) 4.570 3.227 ( -13.938 0.000 -0.000) 13.938 3.301 ( 2.512 -0.000 0.000) 2.512 3.323 ( -6.583 0.000 -0.000) 6.583 3.711 ( 2.856 -0.000 0.000) 2.856 3.760 ( 3.674 -0.000 0.000) 3.674 3.838 ( -0.641 0.000 -0.000) 0.641 3.873 ( 7.363 -0.000 0.000) 7.363 4.085 ( -0.140 0.000 -0.000) 0.140 4.160 ( 2.859 -0.000 0.000) 2.859 4.183 ( 1.896 -0.000 0.000) 1.896 4.271 ( -2.759 0.000 -0.000) 2.759 4.683 ( 1.552 -0.000 0.000) 1.552 4.792 ( 5.462 -0.000 0.000) 5.462 4.963 ( -1.933 0.000 -0.000) 1.933 5.241 ( -0.181 0.000 -0.000) 0.181 5.319 ( -1.074 0.000 -0.000) 1.074 5.481 ( -0.937 0.000 -0.000) 0.937 5.970 ( -2.313 0.000 -0.000) 2.313 6.325 ( -1.491 0.000 -0.000) 1.491 6.349 ( 2.287 -0.000 0.000) 2.287 6.515 ( -1.878 0.000 -0.000) 1.878 6.590 ( -1.704 0.000 -0.000) 1.704 6.740 ( 0.596 -0.000 0.000) 0.596 ======================= Grid point 25 (26/72) ======================= q-point: ( 0.59 -0.22 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -2.665 8.492 9.679) 13.149 1.540 ( -1.982 4.535 10.632) 11.728 1.920 ( -0.938 -1.480 2.050) 2.697 2.003 ( -2.242 -7.409 4.386) 8.897 2.144 ( 3.284 -4.270 -6.539) 8.472 2.215 ( 6.811 -4.548 3.384) 8.862 2.346 ( -0.843 3.145 -3.700) 4.929 2.523 ( -2.631 1.508 -3.892) 4.934 2.647 ( -0.383 6.622 6.717) 9.441 2.707 ( 3.095 2.125 -1.469) 4.031 2.810 ( -2.236 2.283 -2.809) 4.254 2.918 ( 2.138 3.171 0.486) 3.855 3.053 ( 6.310 -4.139 0.636) 7.573 3.136 ( 4.788 1.104 -6.143) 7.867 3.193 ( 3.204 1.301 -4.681) 5.820 3.232 ( 5.718 -1.536 -4.478) 7.423 3.545 ( -1.580 -3.346 0.527) 3.738 3.613 ( -0.521 -5.818 0.741) 5.889 3.634 ( -4.585 4.446 2.872) 7.003 3.707 ( -3.447 2.479 -0.876) 4.335 4.005 ( -2.170 -7.391 1.975) 7.952 4.197 ( -1.786 1.776 -1.127) 2.760 4.617 ( -2.257 -0.076 6.602) 6.978 4.641 ( 0.050 -0.349 3.721) 3.738 4.775 ( -2.749 -0.023 0.181) 2.755 4.791 ( -4.615 1.563 -0.270) 4.880 5.260 ( -3.272 -0.237 1.221) 3.501 5.301 ( 0.981 0.174 14.256) 14.290 5.375 ( -1.595 -0.103 -3.069) 3.461 5.778 ( -3.188 0.542 2.697) 4.211 5.867 ( 0.842 0.096 -6.796) 6.849 5.958 ( -2.429 -0.124 -10.458) 10.738 6.265 ( 3.757 -5.667 7.710) 10.280 6.436 ( 2.353 -1.006 -3.308) 4.182 6.575 ( 4.618 1.417 -2.542) 5.458 6.652 ( 3.655 2.901 -1.319) 4.849 ======================= Grid point 26 (27/72) ======================= q-point: ( 0.26 -0.51 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -12.057 -2.719 -11.308) 16.752 1.572 ( -8.502 2.117 -6.259) 10.768 1.769 ( 5.639 -0.485 -4.552) 7.263 1.971 ( 0.593 1.087 -12.218) 12.280 2.142 ( 0.653 -2.321 0.436) 2.450 2.224 ( 5.813 0.619 -0.519) 5.869 2.400 ( 1.931 1.675 2.987) 3.931 2.438 ( 2.770 1.823 5.107) 6.089 2.533 ( 3.228 1.788 1.332) 3.923 2.617 ( -0.003 -2.430 2.252) 3.313 2.702 ( -1.970 -0.520 9.152) 9.376 2.781 ( -1.269 3.093 4.135) 5.317 2.920 ( -1.455 -2.749 -0.007) 3.111 2.980 ( 2.874 -1.754 1.929) 3.880 3.161 ( -1.850 2.158 1.044) 3.028 3.328 ( -0.047 -0.130 15.335) 15.336 3.477 ( 2.087 -1.512 -3.739) 4.541 3.676 ( 1.311 3.977 1.053) 4.318 3.896 ( -2.987 -0.894 -0.212) 3.125 4.014 ( -1.444 0.422 0.274) 1.529 4.104 ( -2.463 0.049 0.534) 2.520 4.142 ( 2.954 -2.508 -0.379) 3.893 4.527 ( -0.467 -0.578 -8.970) 9.001 4.669 ( -3.509 -1.304 -11.559) 12.150 4.750 ( 3.552 0.270 -4.495) 5.736 5.052 ( -1.104 -0.170 -7.721) 7.802 5.070 ( -5.015 0.224 -1.333) 5.194 5.304 ( 0.486 0.115 -3.501) 3.537 5.440 ( -0.148 0.263 0.973) 1.019 5.607 ( 1.960 0.002 -12.717) 12.867 5.828 ( 2.453 -0.040 -0.081) 2.454 6.097 ( 1.304 0.155 4.215) 4.414 6.278 ( 0.989 -1.298 6.826) 7.019 6.399 ( 0.324 -0.347 0.805) 0.934 6.500 ( -1.546 3.418 7.167) 8.089 6.599 ( 1.179 -1.741 7.331) 7.627 ======================= Grid point 27 (28/72) ======================= q-point: (-0.08 0.21 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 18.665 -0.000 11.850) 22.108 1.053 ( 21.415 -0.000 3.651) 21.724 1.479 ( 18.072 -0.000 16.572) 24.519 2.027 ( -14.315 0.000 0.020) 14.315 2.239 ( -2.784 0.000 -2.155) 3.521 2.277 ( -1.550 -0.000 0.531) 1.639 2.419 ( -4.835 -0.000 5.124) 7.045 2.539 ( 1.504 0.000 -7.172) 7.327 2.632 ( -0.629 -0.000 2.425) 2.505 2.730 ( -3.096 0.000 -3.562) 4.719 2.731 ( -0.149 0.000 -1.652) 1.658 2.865 ( 0.243 0.000 -2.697) 2.708 2.962 ( -6.151 0.000 -1.641) 6.366 3.055 ( 5.087 0.000 -4.928) 7.082 3.149 ( -7.860 0.000 0.237) 7.863 3.384 ( 1.899 -0.000 3.079) 3.618 3.662 ( -0.241 0.000 -9.101) 9.104 3.751 ( -5.021 0.000 -0.200) 5.025 3.864 ( 2.047 -0.000 0.357) 2.077 3.962 ( 7.338 0.000 -4.106) 8.408 4.050 ( 2.253 0.000 -3.533) 4.191 4.192 ( 0.594 -0.000 0.337) 0.683 4.334 ( -0.063 -0.000 9.152) 9.152 4.385 ( 3.266 -0.000 11.508) 11.962 4.739 ( 0.888 -0.000 1.523) 1.763 4.920 ( 6.940 0.000 -0.585) 6.964 4.938 ( -1.251 -0.000 3.044) 3.291 5.291 ( -1.445 -0.000 1.173) 1.861 5.418 ( -3.672 -0.000 14.044) 14.517 5.456 ( -0.478 0.000 -0.712) 0.857 5.900 ( -3.359 0.000 -0.413) 3.384 6.224 ( -4.589 0.000 -2.483) 5.218 6.406 ( 2.117 -0.000 0.082) 2.119 6.445 ( -3.476 0.000 -1.734) 3.884 6.530 ( 0.863 0.000 -5.249) 5.320 6.720 ( 0.788 0.000 -3.665) 3.749 ======================= Grid point 28 (29/72) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -0.000 -3.024 -11.643) 12.029 1.538 ( 0.000 3.771 4.357) 5.762 1.978 ( -0.000 -4.068 -7.756) 8.758 2.110 ( 0.000 6.059 12.660) 14.035 2.116 ( -0.000 -5.944 5.751) 8.271 2.258 ( 0.000 7.018 -2.571) 7.474 2.356 ( -0.000 -4.100 -0.459) 4.126 2.459 ( 0.000 3.476 1.382) 3.741 2.691 ( -0.000 -1.594 -3.794) 4.115 2.697 ( -0.000 -0.563 -3.613) 3.657 2.769 ( -0.000 -3.526 -14.813) 15.226 2.877 ( 0.000 4.920 11.867) 12.846 3.082 ( -0.000 -5.909 1.122) 6.014 3.152 ( -0.000 -3.289 0.292) 3.302 3.245 ( 0.000 3.772 2.383) 4.462 3.296 ( 0.000 4.938 -0.615) 4.976 3.493 ( -0.000 -3.661 -1.066) 3.813 3.570 ( -0.000 -2.013 -2.485) 3.198 3.640 ( 0.000 3.529 1.789) 3.957 3.722 ( 0.000 4.845 3.591) 6.031 4.030 ( -0.000 -7.413 3.041) 8.013 4.139 ( 0.000 2.093 -2.073) 2.946 4.683 ( -0.000 -0.186 3.279) 3.285 4.686 ( 0.000 0.066 -4.335) 4.335 4.695 ( -0.000 -0.674 2.670) 2.754 4.729 ( 0.000 1.955 -2.275) 2.999 5.275 ( -0.000 -0.379 -3.761) 3.780 5.283 ( -0.000 0.278 4.321) 4.329 5.612 ( 0.000 -0.314 -16.450) 16.453 5.618 ( -0.000 0.213 16.432) 16.433 5.793 ( -0.000 -0.495 3.916) 3.947 5.802 ( 0.000 0.291 -4.570) 4.579 6.422 ( -0.000 -1.820 4.260) 4.632 6.423 ( -0.000 -1.177 -1.504) 1.910 6.608 ( -0.000 -1.568 -0.437) 1.627 6.690 ( 0.000 4.510 -0.470) 4.534 ======================= Grid point 30 (30/72) ======================= q-point: (-0.09 0.34 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 13.574 -0.000 4.550) 14.316 1.539 ( 9.319 -0.000 13.760) 16.619 1.785 ( -7.867 -0.000 3.142) 8.471 1.944 ( 0.775 -0.000 12.059) 12.084 2.139 ( -4.694 -0.000 1.736) 5.005 2.231 ( -4.065 0.000 -0.816) 4.146 2.383 ( -2.738 -0.000 0.220) 2.747 2.404 ( -0.767 0.000 -8.527) 8.561 2.520 ( -6.760 0.000 0.047) 6.760 2.645 ( 1.890 0.000 -4.229) 4.632 2.713 ( 4.365 0.000 -6.841) 8.114 2.742 ( 2.124 0.000 -6.312) 6.660 2.953 ( 1.441 -0.000 2.143) 2.582 3.047 ( -2.072 0.000 -0.257) 2.087 3.110 ( 4.983 0.000 -2.448) 5.552 3.329 ( 0.321 0.000 -15.156) 15.159 3.518 ( -2.701 -0.000 3.030) 4.058 3.595 ( -5.418 0.000 -1.154) 5.540 3.893 ( -0.663 -0.000 0.700) 0.964 3.984 ( 2.344 0.000 -3.486) 4.201 4.129 ( 6.432 -0.000 -0.171) 6.434 4.180 ( -4.177 -0.000 1.560) 4.458 4.537 ( 0.584 -0.000 9.326) 9.344 4.683 ( 1.943 -0.000 12.467) 12.617 4.746 ( -3.884 -0.000 4.019) 5.589 5.055 ( 1.008 -0.000 7.379) 7.448 5.068 ( 5.309 -0.000 1.255) 5.456 5.303 ( -0.474 -0.000 3.336) 3.370 5.437 ( 0.890 0.000 -1.391) 1.652 5.606 ( -2.361 -0.000 13.134) 13.345 5.829 ( -2.612 0.000 -0.001) 2.612 6.094 ( -1.246 0.000 -4.113) 4.298 6.286 ( -4.185 0.000 -5.973) 7.293 6.432 ( 0.271 0.000 -0.629) 0.685 6.437 ( 3.272 0.000 -7.798) 8.457 6.620 ( -0.308 0.000 -7.637) 7.643 ======================= Grid point 32 (31/72) ======================= q-point: ( 0.24 -0.24 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -9.560 13.760 0.000) 16.755 0.681 ( -19.849 10.341 0.000) 22.381 1.027 ( -18.896 22.332 0.000) 29.253 2.169 ( 9.550 -5.329 -0.000) 10.936 2.189 ( 0.286 -7.444 -0.000) 7.449 2.351 ( 0.897 -7.446 -0.000) 7.499 2.390 ( -0.498 3.166 0.000) 3.205 2.567 ( -1.577 -0.679 0.000) 1.717 2.679 ( 3.221 4.325 -0.000) 5.393 2.723 ( -0.009 5.290 0.000) 5.290 2.874 ( -1.505 4.838 0.000) 5.067 3.005 ( -4.425 -0.124 0.000) 4.426 3.043 ( 5.684 7.428 -0.000) 9.353 3.186 ( 9.809 -2.880 -0.000) 10.223 3.318 ( 5.555 -0.383 -0.000) 5.568 3.344 ( 2.032 2.379 -0.000) 3.129 3.580 ( -2.894 -9.261 -0.000) 9.703 3.682 ( -5.466 -7.401 0.000) 9.200 3.797 ( -2.280 0.942 0.000) 2.467 3.904 ( 0.984 -0.229 -0.000) 1.010 4.092 ( -3.227 -4.878 -0.000) 5.849 4.182 ( -1.795 -0.055 0.000) 1.796 4.271 ( 2.752 -0.064 -0.000) 2.753 4.325 ( 5.982 12.535 0.000) 13.889 4.671 ( -1.699 -0.876 0.000) 1.911 4.801 ( -5.332 0.684 0.000) 5.376 4.954 ( 2.138 -0.316 -0.000) 2.161 5.247 ( 0.133 0.478 0.000) 0.496 5.307 ( 1.049 -0.962 -0.000) 1.423 5.475 ( 0.546 -0.428 -0.000) 0.694 5.968 ( 2.324 -0.158 -0.000) 2.330 6.075 ( -16.019 -12.342 0.000) 20.222 6.313 ( 1.250 -1.011 -0.000) 1.608 6.528 ( 1.540 2.110 -0.000) 2.612 6.716 ( 3.891 4.265 -0.000) 5.773 6.759 ( 0.738 1.436 0.000) 1.615 ======================= Grid point 33 (32/72) ======================= q-point: (-0.10 0.47 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -6.301 -0.000 9.056) 11.032 1.724 ( -2.568 -0.000 7.859) 8.268 1.973 ( 3.708 -0.000 8.489) 9.263 2.030 ( -4.810 -0.000 3.576) 5.993 2.037 ( -4.140 0.000 -7.167) 8.277 2.171 ( -2.659 -0.000 2.182) 3.440 2.366 ( 3.359 -0.000 4.574) 5.675 2.395 ( 8.685 0.000 -5.196) 10.120 2.471 ( 1.792 0.000 -0.606) 1.892 2.602 ( 2.762 0.000 -4.471) 5.255 2.616 ( 3.339 0.000 -7.228) 7.962 2.809 ( 6.164 -0.000 -0.271) 6.170 2.910 ( -0.692 0.000 -1.897) 2.019 2.981 ( 0.014 0.000 -14.762) 14.763 3.058 ( -0.092 -0.000 0.305) 0.319 3.183 ( 3.724 0.000 -3.559) 5.151 3.513 ( -1.950 -0.000 0.422) 1.995 3.573 ( 1.234 -0.000 2.024) 2.371 3.878 ( -2.458 -0.000 1.930) 3.125 3.956 ( -0.721 0.000 -1.502) 1.666 4.068 ( -8.971 -0.000 1.962) 9.184 4.236 ( 3.683 0.000 -0.563) 3.726 4.676 ( -0.529 -0.000 5.292) 5.319 4.725 ( -2.462 -0.000 2.061) 3.210 4.907 ( -4.665 -0.000 10.153) 11.174 5.106 ( -4.614 -0.000 1.044) 4.730 5.224 ( 1.701 -0.000 8.980) 9.140 5.414 ( -1.789 -0.000 8.535) 8.720 5.424 ( 0.712 0.000 -3.015) 3.098 5.838 ( 1.235 -0.000 0.875) 1.514 5.839 ( 0.688 -0.000 11.617) 11.637 5.960 ( 1.685 0.000 -10.160) 10.298 6.095 ( -0.673 0.000 -4.960) 5.005 6.387 ( -1.410 0.000 -2.118) 2.545 6.401 ( 4.714 0.000 -9.465) 10.574 6.462 ( 2.139 0.000 -4.179) 4.695 ======================= Grid point 34 (33/72) ======================= q-point: (-0.43 0.18 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 13.459 -0.613 -13.865) 19.333 1.307 ( 13.149 -4.820 -11.813) 18.321 1.878 ( 6.089 -2.747 -13.855) 15.382 1.985 ( -10.539 3.652 -2.384) 11.406 2.173 ( -0.203 3.611 -1.265) 3.831 2.294 ( -1.419 1.222 1.435) 2.359 2.427 ( 0.021 1.034 4.631) 4.745 2.477 ( 0.887 -4.757 2.132) 5.288 2.590 ( -1.673 0.686 1.137) 2.136 2.659 ( 0.280 -2.649 4.780) 5.472 2.755 ( -6.640 1.008 4.768) 8.237 2.800 ( -6.057 -3.684 1.336) 7.214 2.960 ( -5.415 -1.438 0.772) 5.656 2.988 ( 1.199 0.674 1.557) 2.078 3.170 ( -2.935 -2.336 1.348) 3.986 3.337 ( -1.499 0.088 9.576) 9.693 3.541 ( -2.576 1.929 -0.750) 3.304 3.690 ( 0.074 0.124 2.046) 2.051 3.795 ( 6.125 3.584 1.123) 7.185 3.903 ( 6.257 3.352 0.373) 7.108 4.097 ( -0.213 -4.040 0.499) 4.076 4.173 ( 0.283 1.298 -0.213) 1.345 4.509 ( 1.132 0.366 -8.966) 9.045 4.583 ( 3.824 1.862 -9.554) 10.458 4.790 ( 0.356 0.618 -4.539) 4.594 4.914 ( 8.145 -0.711 0.570) 8.196 5.038 ( -0.518 0.148 -8.607) 8.624 5.309 ( 0.494 0.043 -1.114) 1.219 5.437 ( 0.168 -0.681 1.942) 2.065 5.667 ( -2.790 0.184 -11.076) 11.423 5.890 ( -2.562 0.186 0.426) 2.604 6.144 ( -2.350 0.195 5.807) 6.267 6.275 ( 0.254 5.899 0.975) 5.984 6.443 ( -3.234 -1.062 2.460) 4.200 6.499 ( -1.801 -3.958 5.358) 6.901 6.623 ( -1.075 -0.148 5.723) 5.825 ======================= Grid point 35 (34/72) ======================= q-point: ( 0.23 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 0.000 15.677 13.291) 20.553 0.668 ( 0.000 12.798 18.727) 22.682 1.011 ( 0.000 20.132 24.895) 32.017 2.179 ( -0.000 -7.626 -1.540) 7.780 2.287 ( 0.000 2.148 1.576) 2.665 2.389 ( 0.000 7.243 -1.945) 7.500 2.411 ( -0.000 -11.104 2.328) 11.345 2.500 ( -0.000 -7.502 0.367) 7.511 2.675 ( 0.000 7.988 -4.332) 9.087 2.753 ( 0.000 4.860 -9.099) 10.316 2.868 ( -0.000 -2.118 2.458) 3.245 2.887 ( 0.000 1.415 -3.369) 3.654 3.060 ( 0.000 1.666 6.251) 6.469 3.310 ( 0.000 5.024 -4.008) 6.427 3.351 ( -0.000 -0.882 -2.973) 3.101 3.443 ( -0.000 -8.467 -2.904) 8.951 3.466 ( 0.000 3.250 0.436) 3.279 3.584 ( -0.000 -5.414 -0.587) 5.446 3.764 ( -0.000 -1.463 0.236) 1.482 3.844 ( 0.000 -0.259 -6.945) 6.950 4.045 ( -0.000 -5.377 0.058) 5.377 4.166 ( 0.000 2.997 -0.340) 3.017 4.341 ( 0.000 2.547 4.310) 5.006 4.391 ( 0.000 5.799 3.190) 6.618 4.673 ( -0.000 -0.854 2.065) 2.235 4.732 ( 0.000 0.779 -0.528) 0.941 5.008 ( -0.000 -0.128 2.705) 2.708 5.295 ( -0.000 -0.825 -2.364) 2.503 5.466 ( -0.000 -1.017 -1.086) 1.488 5.662 ( 0.000 1.120 0.912) 1.445 5.966 ( -0.000 -10.293 12.135) 15.913 6.019 ( -0.000 -12.945 17.513) 21.778 6.281 ( -0.000 -0.718 -4.332) 4.391 6.541 ( 0.000 1.056 -0.306) 1.099 6.722 ( 0.000 2.101 -3.240) 3.861 6.727 ( 0.000 3.186 -5.820) 6.635 ======================= Grid point 36 (35/72) ======================= q-point: (-0.11 -0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( -5.725 0.000 -3.485) 6.702 1.758 ( -11.314 0.000 -6.845) 13.224 1.936 ( 1.313 -0.000 0.071) 1.315 1.958 ( 4.714 -0.000 5.988) 7.621 2.149 ( -5.067 -0.000 6.437) 8.192 2.153 ( 1.633 -0.000 5.367) 5.610 2.408 ( -1.798 -0.000 2.478) 3.061 2.500 ( 1.389 0.000 -1.381) 1.959 2.553 ( 11.075 0.000 -0.970) 11.118 2.587 ( 4.282 0.000 -5.763) 7.180 2.735 ( 4.293 0.000 -13.675) 14.333 2.753 ( 8.121 -0.000 2.009) 8.366 2.966 ( 2.013 -0.000 4.492) 4.923 2.982 ( 4.840 -0.000 0.888) 4.921 3.065 ( 2.654 -0.000 0.838) 2.783 3.139 ( 0.674 0.000 -5.523) 5.564 3.515 ( 1.268 -0.000 2.582) 2.877 3.608 ( -1.469 -0.000 0.553) 1.569 3.878 ( -1.624 -0.000 2.274) 2.794 3.896 ( -2.581 0.000 -0.810) 2.705 3.920 ( -7.684 -0.000 3.110) 8.290 4.254 ( -1.130 0.000 -0.662) 1.310 4.713 ( -1.442 -0.000 0.783) 1.641 4.731 ( -0.621 -0.000 1.737) 1.845 4.869 ( -7.877 -0.000 1.031) 7.944 4.958 ( -8.127 0.000 -0.566) 8.147 5.332 ( -1.575 -0.000 1.579) 2.231 5.354 ( -1.034 0.000 -3.358) 3.514 5.621 ( -0.871 -0.000 16.954) 16.977 5.633 ( -1.308 0.000 -16.572) 16.624 5.893 ( -2.282 0.000 -3.129) 3.872 5.917 ( -2.815 -0.000 2.025) 3.468 6.203 ( 5.845 -0.000 3.378) 6.751 6.367 ( 0.786 -0.000 3.400) 3.489 6.389 ( 9.100 0.000 -3.366) 9.702 6.538 ( 6.348 0.000 -1.577) 6.541 ======================= Grid point 39 (36/72) ======================= q-point: (-0.12 -0.26 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -11.483 0.000 -17.295) 20.760 1.352 ( -1.082 0.000 -17.193) 17.227 2.023 ( 1.194 -0.000 2.889) 3.126 2.184 ( -1.386 -0.000 5.522) 5.693 2.202 ( -3.180 0.000 -14.645) 14.987 2.267 ( 8.834 -0.000 5.074) 10.187 2.274 ( -1.855 0.000 -4.520) 4.886 2.473 ( 0.326 -0.000 5.099) 5.110 2.563 ( -2.059 -0.000 1.738) 2.695 2.650 ( 2.394 0.000 -1.776) 2.981 2.705 ( -3.103 -0.000 3.443) 4.635 2.920 ( 9.250 0.000 -1.834) 9.430 3.009 ( 2.943 0.000 -2.140) 3.638 3.122 ( 0.506 -0.000 6.757) 6.776 3.191 ( 11.458 -0.000 -0.780) 11.484 3.286 ( 6.857 -0.000 5.293) 8.662 3.516 ( -5.906 0.000 -1.722) 6.151 3.572 ( -4.352 -0.000 3.703) 5.714 3.834 ( -2.144 -0.000 0.242) 2.158 3.860 ( -0.598 -0.000 1.392) 1.515 3.937 ( 0.364 -0.000 3.484) 3.503 4.175 ( -3.590 0.000 -1.226) 3.793 4.630 ( -2.792 0.000 -6.933) 7.474 4.686 ( -1.451 0.000 -5.569) 5.755 4.724 ( -3.979 -0.000 1.828) 4.379 4.797 ( -4.506 0.000 -0.598) 4.546 5.267 ( -3.347 0.000 -0.857) 3.455 5.300 ( 0.878 0.000 -14.691) 14.717 5.372 ( 0.146 -0.000 3.854) 3.857 5.758 ( -2.710 0.000 -3.573) 4.484 5.864 ( 0.203 -0.000 6.086) 6.090 5.958 ( -2.500 -0.000 11.902) 12.162 6.352 ( 4.334 -0.000 2.119) 4.825 6.499 ( 0.263 -0.000 6.155) 6.160 6.523 ( 4.556 0.000 -0.728) 4.613 6.638 ( 7.370 0.000 -3.897) 8.337 ======================= Grid point 40 (37/72) ======================= q-point: ( 0.55 -0.55 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( -10.265 4.639 0.000) 11.264 1.515 ( 5.947 -0.861 -0.000) 6.009 1.540 ( -6.154 2.841 0.000) 6.778 1.840 ( -5.202 -4.317 0.000) 6.760 2.082 ( -1.127 -2.929 -0.000) 3.138 2.166 ( 0.306 -0.450 -0.000) 0.544 2.357 ( 0.710 -2.905 -0.000) 2.991 2.441 ( 7.396 3.646 -0.000) 8.246 2.747 ( 6.975 4.312 -0.000) 8.200 2.776 ( -1.678 -0.685 0.000) 1.812 2.852 ( 1.805 2.386 -0.000) 2.992 2.935 ( 0.216 -1.288 -0.000) 1.306 2.977 ( 2.410 3.048 -0.000) 3.885 3.072 ( 4.015 2.316 -0.000) 4.635 3.231 ( -0.450 0.392 0.000) 0.597 3.241 ( -1.441 0.529 0.000) 1.535 3.605 ( -3.457 -9.837 -0.000) 10.427 3.791 ( -1.394 -0.989 0.000) 1.710 3.901 ( -7.076 4.088 0.000) 8.172 3.959 ( -2.430 -4.091 -0.000) 4.758 4.170 ( 1.001 0.012 -0.000) 1.001 4.206 ( 0.323 1.560 0.000) 1.593 4.236 ( -0.557 -0.146 0.000) 0.576 4.249 ( 2.127 0.611 -0.000) 2.213 4.751 ( -1.513 -0.220 0.000) 1.529 4.865 ( 1.191 0.672 -0.000) 1.367 5.043 ( -2.576 0.259 0.000) 2.589 5.227 ( 0.687 -0.473 -0.000) 0.834 5.261 ( -0.032 0.312 0.000) 0.313 5.476 ( 0.173 0.108 -0.000) 0.204 5.838 ( 1.728 -0.092 -0.000) 1.731 6.141 ( 2.436 -0.328 -0.000) 2.458 6.312 ( -5.482 -4.371 0.000) 7.012 6.506 ( 2.916 4.096 -0.000) 5.028 6.696 ( 1.710 -1.766 -0.000) 2.459 6.755 ( -0.214 2.297 0.000) 2.307 ======================= Grid point 41 (38/72) ======================= q-point: ( 0.21 0.16 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 9.189 0.386 13.693) 16.495 1.558 ( 10.367 2.578 12.996) 16.823 1.961 ( -1.292 -1.838 -4.277) 4.831 2.076 ( -5.237 0.832 5.087) 7.349 2.187 ( 1.956 -3.449 -3.411) 5.231 2.261 ( 0.336 -0.233 -0.883) 0.973 2.365 ( 0.171 -3.547 0.302) 3.564 2.430 ( -2.329 2.542 -3.797) 5.129 2.545 ( -1.182 2.423 -0.766) 2.802 2.608 ( -4.899 1.722 1.764) 5.484 2.709 ( -8.609 2.796 -2.842) 9.487 2.774 ( -2.850 1.066 -0.707) 3.124 2.950 ( -5.458 -1.181 -0.729) 5.632 2.998 ( -0.547 -1.843 2.178) 2.905 3.115 ( -1.763 2.851 -5.100) 6.103 3.150 ( -4.751 -0.272 -6.400) 7.976 3.564 ( -2.690 -1.136 0.413) 2.949 3.629 ( 1.366 1.187 -3.090) 3.581 3.798 ( 6.629 -1.683 0.794) 6.885 3.897 ( 7.026 -4.391 -0.689) 8.314 4.086 ( -0.463 7.249 -0.913) 7.320 4.186 ( 0.576 -4.068 1.060) 4.243 4.654 ( 0.679 -0.770 5.828) 5.918 4.703 ( 2.050 -1.209 3.236) 4.017 4.885 ( 6.144 -1.470 3.628) 7.285 4.908 ( 8.487 1.008 0.319) 8.553 5.262 ( -2.348 0.209 11.446) 11.686 5.348 ( 3.646 -0.153 6.066) 7.079 5.389 ( 0.943 0.892 -2.804) 3.090 5.822 ( 1.833 0.508 5.344) 5.672 5.862 ( -0.053 -0.107 -4.546) 4.548 5.990 ( -0.464 -0.088 -8.539) 8.552 6.260 ( -4.309 -1.996 -0.548) 4.780 6.356 ( -5.966 0.910 -4.403) 7.471 6.473 ( -3.741 -1.590 0.870) 4.157 6.512 ( -2.991 1.826 -5.332) 6.381 ======================= Grid point 42 (39/72) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 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| 0.724 ( 0.000 0.000 -19.759) 19.759 0.953 ( 0.000 0.000 -22.817) 22.817 1.482 ( 0.000 0.000 -35.793) 35.793 2.201 ( -0.000 -0.000 3.034) 3.034 2.250 ( -0.000 -0.000 2.861) 2.861 2.345 ( -0.000 -0.000 8.490) 8.490 2.465 ( 0.000 0.000 -5.589) 5.589 2.510 ( -0.000 -0.000 7.348) 7.348 2.552 ( -0.000 -0.000 1.670) 1.670 2.685 ( -0.000 -0.000 0.684) 0.684 2.728 ( -0.000 -0.000 6.011) 6.011 2.990 ( 0.000 0.000 -4.955) 4.955 3.050 ( -0.000 -0.000 1.793) 1.793 3.262 ( -0.000 -0.000 6.062) 6.062 3.273 ( 0.000 0.000 -6.053) 6.053 3.421 ( -0.000 -0.000 0.446) 0.446 3.487 ( -0.000 -0.000 3.286) 3.286 3.537 ( -0.000 -0.000 6.930) 6.930 3.831 ( -0.000 -0.000 1.284) 1.284 3.855 ( 0.000 0.000 -2.435) 2.435 4.014 ( -0.000 -0.000 3.090) 3.090 4.108 ( 0.000 0.000 -0.518) 0.518 4.467 ( 0.000 0.000 -6.365) 6.365 4.491 ( 0.000 0.000 -11.051) 11.051 4.708 ( -0.000 -0.000 0.814) 0.814 4.729 ( 0.000 0.000 -2.184) 2.184 5.106 ( 0.000 0.000 -7.463) 7.463 5.249 ( -0.000 -0.000 2.715) 2.715 5.440 ( -0.000 -0.000 2.692) 2.692 5.676 ( 0.000 0.000 -1.903) 1.903 5.955 ( -0.000 -0.000 3.093) 3.093 6.155 ( -0.000 -0.000 9.687) 9.687 6.470 ( -0.000 -0.000 5.054) 5.054 6.546 ( 0.000 0.000 -1.169) 1.169 6.605 ( -0.000 -0.000 5.402) 5.402 6.645 ( 0.000 0.000 -5.644) 5.644 ======================= Grid point 43 (40/72) ======================= q-point: ( 0.54 -0.41 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -9.557 10.676 6.730) 15.831 1.306 ( -12.964 7.182 3.685) 15.272 1.680 ( -2.929 -4.409 9.010) 10.450 1.836 ( 6.638 -0.412 2.829) 7.228 2.066 ( -1.198 -3.947 0.038) 4.125 2.186 ( 0.476 -5.422 0.139) 5.445 2.382 ( -0.528 -3.192 3.566) 4.815 2.645 ( 6.558 -0.003 -3.573) 7.469 2.675 ( 2.018 8.043 -2.282) 8.601 2.846 ( 2.621 4.359 -5.435) 7.443 2.896 ( 5.660 3.420 -5.189) 8.406 2.946 ( -0.666 5.218 -2.979) 6.045 3.010 ( 3.117 2.348 -0.009) 3.903 3.050 ( 1.771 0.368 -1.271) 2.211 3.221 ( 2.087 1.546 -0.124) 2.601 3.351 ( 3.704 -3.088 3.435) 5.921 3.507 ( -5.338 -6.410 -1.469) 8.470 3.648 ( -8.974 -6.517 1.342) 11.172 3.739 ( -0.700 1.001 -5.240) 5.380 3.879 ( -2.316 -3.271 -2.425) 4.684 4.063 ( -4.014 -2.621 -2.430) 5.375 4.242 ( -1.350 0.934 0.978) 1.911 4.328 ( -0.063 0.144 9.366) 9.367 4.416 ( 3.796 2.771 4.620) 6.591 4.723 ( -1.631 -0.429 1.952) 2.580 4.925 ( 0.898 0.069 2.694) 2.841 4.940 ( -6.059 0.517 -0.299) 6.088 5.273 ( 0.932 -0.485 1.863) 2.138 5.399 ( 2.632 -0.286 11.915) 12.205 5.475 ( -0.465 0.149 0.400) 0.632 5.895 ( 3.366 -0.059 -0.328) 3.382 6.145 ( -7.617 -4.435 -0.553) 8.832 6.213 ( 2.884 -1.034 -1.946) 3.629 6.530 ( 1.876 2.417 -2.574) 3.999 6.702 ( 2.084 1.428 -4.222) 4.920 6.712 ( 1.228 1.362 -3.849) 4.263 ======================= Grid point 44 (41/72) ======================= q-point: ( 0.20 0.30 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 10.017 0.323 -2.414) 10.309 1.845 ( 5.786 -0.768 2.826) 6.484 1.966 ( -2.643 4.287 -6.581) 8.287 2.032 ( 5.118 0.953 8.977) 10.378 2.096 ( -7.845 -2.124 2.206) 8.421 2.118 ( -4.884 -1.507 -6.075) 7.939 2.387 ( 2.965 1.098 -2.289) 3.903 2.425 ( 2.590 -1.829 -0.108) 3.173 2.490 ( -4.282 2.338 1.556) 5.121 2.514 ( -4.655 1.072 1.575) 5.030 2.623 ( -2.700 -1.198 5.303) 6.070 2.631 ( -3.037 -1.784 -3.787) 5.171 2.839 ( -2.496 -1.021 3.081) 4.095 2.864 ( -4.474 -2.692 -4.047) 6.606 3.078 ( 1.199 1.019 -3.038) 3.421 3.108 ( -1.437 -1.120 3.815) 4.228 3.565 ( 1.584 2.554 1.532) 3.374 3.595 ( -0.724 -0.015 -1.643) 1.796 3.946 ( 5.229 3.466 0.975) 6.349 4.026 ( -0.641 4.076 -3.011) 5.107 4.051 ( 5.470 -1.706 0.495) 5.751 4.170 ( -3.882 -4.764 0.866) 6.206 4.727 ( 0.515 -0.313 -0.309) 0.677 4.731 ( 0.139 -0.554 0.060) 0.574 5.067 ( 6.535 1.254 -3.576) 7.554 5.092 ( 4.642 -0.832 2.509) 5.342 5.342 ( -1.098 0.052 0.856) 1.393 5.343 ( -1.148 0.004 0.026) 1.149 5.663 ( 2.056 0.129 -15.453) 15.589 5.666 ( 1.687 -0.135 15.387) 15.480 5.913 ( -0.814 0.142 -2.080) 2.238 5.917 ( -1.458 -0.130 2.829) 3.185 6.152 ( -1.346 1.316 -8.805) 9.004 6.186 ( -4.611 -1.496 8.446) 9.738 6.390 ( -0.138 1.166 -1.149) 1.643 6.417 ( -2.645 -1.066 0.747) 2.948 ======================= Grid point 46 (42/72) ======================= q-point: ( 0.53 -0.28 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 0.732 12.178 12.732) 17.634 1.268 ( -4.999 9.118 12.868) 16.544 1.762 ( -5.579 -2.688 12.126) 13.615 2.005 ( -2.331 -4.832 -1.845) 5.673 2.140 ( 10.277 -5.355 4.076) 12.285 2.220 ( 3.722 -4.997 -1.004) 6.311 2.428 ( 0.150 2.941 -0.068) 2.946 2.520 ( -2.728 4.139 -3.475) 6.053 2.687 ( -3.654 6.091 -7.649) 10.438 2.743 ( 2.471 2.878 -2.163) 4.367 2.883 ( -1.745 0.936 -3.890) 4.365 2.899 ( 1.811 4.788 0.312) 5.129 3.050 ( 3.977 -4.698 -0.334) 6.164 3.200 ( 9.467 4.170 -1.778) 10.496 3.241 ( 0.599 0.250 -1.832) 1.944 3.365 ( 1.193 -2.678 -3.630) 4.666 3.511 ( 2.081 -4.822 3.382) 6.247 3.523 ( -7.671 -3.238 3.329) 8.967 3.662 ( 0.233 -1.121 -3.121) 3.324 3.759 ( -2.294 0.841 -4.018) 4.702 3.976 ( -3.248 -6.148 0.994) 7.024 4.213 ( -1.362 0.694 -0.338) 1.566 4.479 ( -1.010 0.302 7.473) 7.547 4.558 ( 1.227 2.004 4.570) 5.139 4.738 ( -2.165 -0.594 3.054) 3.790 4.796 ( -4.562 1.217 -0.461) 4.744 5.069 ( 2.159 -0.031 8.414) 8.687 5.269 ( -2.513 -0.380 -0.832) 2.675 5.428 ( -1.431 -0.205 -2.077) 2.530 5.707 ( 0.917 0.272 5.990) 6.066 5.934 ( 1.755 0.079 -1.592) 2.370 6.084 ( -1.263 -8.054 10.154) 13.022 6.151 ( -0.627 -0.494 -8.033) 8.073 6.503 ( 1.428 -0.047 -3.409) 3.696 6.651 ( 3.234 2.879 -5.084) 6.677 6.693 ( 2.321 1.897 -2.995) 4.237 ======================= Grid point 47 (43/72) ======================= q-point: ( 0.19 -0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -9.472 -0.195 -9.037) 13.093 1.767 ( -5.609 -1.476 -11.921) 13.257 1.886 ( 3.525 1.699 -6.893) 7.926 2.044 ( -2.460 -0.000 3.937) 4.643 2.177 ( 5.881 0.913 5.691) 8.234 2.262 ( -2.069 -2.720 2.884) 4.471 2.295 ( 7.809 1.247 -7.550) 10.933 2.382 ( -0.052 -0.637 -0.811) 1.032 2.494 ( 2.091 3.237 3.201) 5.009 2.544 ( -0.847 0.270 6.479) 6.540 2.584 ( 2.010 0.546 1.485) 2.558 2.723 ( 1.342 0.317 1.552) 2.076 2.878 ( 2.172 -5.308 4.673) 7.398 2.997 ( 0.027 -0.361 1.619) 1.659 3.054 ( 2.996 -0.461 7.091) 7.711 3.129 ( -1.358 1.754 2.242) 3.154 3.535 ( -0.298 0.375 -1.954) 2.011 3.637 ( 0.548 2.175 2.491) 3.352 3.916 ( -4.141 1.654 -1.702) 4.773 4.026 ( -0.822 2.186 -1.116) 2.588 4.082 ( -3.410 -0.074 1.918) 3.913 4.154 ( 3.463 -4.371 -0.824) 5.637 4.664 ( -0.244 -0.797 -5.307) 5.372 4.736 ( -0.822 -0.383 -0.796) 1.207 4.971 ( -1.438 -1.163 -10.874) 11.030 5.090 ( -6.144 0.444 -0.449) 6.177 5.213 ( 1.433 0.416 -8.431) 8.562 5.402 ( -1.241 0.272 -0.307) 1.307 5.415 ( -1.333 0.197 -6.270) 6.413 5.828 ( 0.999 -0.330 -6.791) 6.872 5.852 ( 0.713 0.392 -4.475) 4.548 5.952 ( 1.397 0.172 10.658) 10.750 6.154 ( 4.414 -1.312 4.856) 6.692 6.325 ( -2.552 2.205 7.648) 8.359 6.414 ( 2.171 -0.946 1.160) 2.637 6.460 ( 1.696 -0.216 5.962) 6.202 ======================= Grid point 48 (44/72) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 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| 0.832 ( 20.019 -0.000 0.000) 20.019 1.040 ( 21.235 -0.000 0.000) 21.235 1.289 ( 25.897 -0.000 0.000) 25.897 2.029 ( -14.495 0.000 -0.000) 14.495 2.268 ( -2.123 0.000 -0.000) 2.123 2.289 ( -2.509 0.000 -0.000) 2.509 2.331 ( -6.025 0.000 -0.000) 6.025 2.608 ( -0.640 0.000 -0.000) 0.640 2.632 ( 0.042 -0.000 0.000) 0.042 2.724 ( 3.404 -0.000 0.000) 3.404 2.765 ( -4.726 0.000 -0.000) 4.726 2.886 ( 4.934 -0.000 0.000) 4.934 2.986 ( -7.339 0.000 -0.000) 7.339 3.126 ( 5.904 -0.000 0.000) 5.904 3.146 ( -9.374 0.000 -0.000) 9.374 3.331 ( 0.097 -0.000 0.000) 0.097 3.748 ( -4.402 0.000 -0.000) 4.402 3.772 ( 2.470 -0.000 0.000) 2.470 3.864 ( 2.398 -0.000 0.000) 2.398 3.994 ( 4.368 -0.000 0.000) 4.368 4.155 ( 5.571 -0.000 0.000) 5.571 4.203 ( 0.654 -0.000 0.000) 0.654 4.211 ( -2.563 0.000 -0.000) 2.563 4.220 ( 1.384 -0.000 0.000) 1.384 4.725 ( 2.153 -0.000 0.000) 2.153 4.912 ( -2.481 0.000 -0.000) 2.481 4.926 ( 6.376 -0.000 0.000) 6.376 5.234 ( -0.550 0.000 -0.000) 0.550 5.292 ( -1.266 0.000 -0.000) 1.266 5.461 ( -0.627 0.000 -0.000) 0.627 5.905 ( -3.445 0.000 -0.000) 3.445 6.247 ( -5.317 0.000 -0.000) 5.317 6.401 ( 1.432 -0.000 0.000) 1.432 6.471 ( -1.156 0.000 -0.000) 1.156 6.582 ( 0.902 -0.000 0.000) 0.902 6.755 ( 0.891 -0.000 0.000) 0.891 ======================= Grid point 49 (45/72) ======================= q-point: ( 0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 0.000 10.345 9.631) 14.134 1.524 ( 0.000 3.463 7.103) 7.902 1.946 ( -0.000 0.118 1.988) 1.992 1.947 ( -0.000 -8.343 10.578) 13.472 2.184 ( -0.000 -6.228 -7.316) 9.608 2.318 ( 0.000 4.580 -4.568) 6.469 2.388 ( -0.000 -2.686 -4.692) 5.407 2.426 ( 0.000 1.502 1.857) 2.388 2.624 ( 0.000 8.430 11.461) 14.228 2.734 ( 0.000 3.590 -2.447) 4.345 2.779 ( 0.000 1.143 -3.796) 3.964 2.948 ( 0.000 0.903 -0.577) 1.071 3.107 ( -0.000 -8.346 2.512) 8.716 3.170 ( -0.000 -2.497 -9.320) 9.649 3.280 ( 0.000 5.607 -3.565) 6.645 3.329 ( -0.000 -0.615 -4.056) 4.102 3.467 ( -0.000 -2.016 4.976) 5.369 3.580 ( -0.000 0.044 1.075) 1.075 3.626 ( -0.000 -0.281 -0.177) 0.332 3.685 ( 0.000 1.469 -0.979) 1.766 3.974 ( -0.000 -7.597 2.755) 8.081 4.175 ( 0.000 1.095 -1.683) 2.008 4.585 ( -0.000 0.256 5.869) 5.874 4.648 ( 0.000 0.535 3.149) 3.194 4.735 ( -0.000 -0.042 -0.429) 0.431 4.750 ( 0.000 1.688 -0.254) 1.707 5.222 ( -0.000 -0.182 1.484) 1.495 5.309 ( -0.000 0.441 11.529) 11.537 5.357 ( -0.000 -0.909 -0.989) 1.343 5.738 ( 0.000 0.342 1.959) 1.989 5.893 ( 0.000 0.381 -4.458) 4.474 5.912 ( 0.000 -0.309 -14.280) 14.283 6.309 ( -0.000 -6.149 8.330) 10.354 6.464 ( -0.000 -1.193 -2.694) 2.946 6.629 ( 0.000 0.943 -2.031) 2.239 6.693 ( 0.000 3.477 -0.329) 3.493 ======================= Grid point 51 (46/72) ======================= q-point: (-0.15 0.28 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 11.774 -0.000 9.693) 15.251 1.466 ( 15.667 -0.000 3.069) 15.965 1.744 ( 3.353 -0.000 6.869) 7.644 1.750 ( -9.104 0.000 0.585) 9.123 2.142 ( -5.047 0.000 -1.675) 5.317 2.229 ( -2.852 -0.000 0.794) 2.961 2.329 ( -0.700 -0.000 4.717) 4.769 2.487 ( -8.579 -0.000 2.045) 8.819 2.570 ( 0.511 0.000 -7.649) 7.666 2.731 ( 2.632 0.000 -4.566) 5.270 2.790 ( 6.178 0.000 -2.971) 6.855 2.917 ( 3.197 0.000 -8.012) 8.626 2.934 ( 1.188 -0.000 0.587) 1.325 3.008 ( -4.448 -0.000 3.836) 5.874 3.163 ( 4.627 0.000 -3.480) 5.790 3.411 ( 0.538 -0.000 5.098) 5.126 3.598 ( -8.554 0.000 0.364) 8.562 3.642 ( -1.027 0.000 -13.686) 13.725 3.886 ( -0.407 0.000 -0.134) 0.429 4.087 ( 2.814 0.000 -6.599) 7.173 4.126 ( 5.903 -0.000 0.076) 5.903 4.156 ( -4.617 -0.000 0.770) 4.681 4.335 ( 0.046 -0.000 11.274) 11.274 4.420 ( -0.432 -0.000 11.915) 11.923 4.741 ( -0.245 0.000 -1.046) 1.074 4.932 ( 0.129 -0.000 5.274) 5.276 5.046 ( 3.909 -0.000 0.929) 4.018 5.255 ( -1.404 -0.000 2.031) 2.469 5.368 ( -1.110 -0.000 10.351) 10.410 5.455 ( 0.514 0.000 -0.586) 0.780 5.836 ( -2.102 0.000 -0.488) 2.158 6.137 ( -2.559 0.000 -0.957) 2.733 6.355 ( -4.468 0.000 -1.127) 4.608 6.471 ( 2.969 0.000 -3.120) 4.307 6.565 ( 2.263 0.000 -4.949) 5.442 6.735 ( 0.557 0.000 -4.182) 4.218 ======================= Grid point 54 (47/72) ======================= q-point: (-0.16 0.41 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -4.167 -0.000 7.913) 8.943 1.608 ( -7.217 -0.000 3.965) 8.234 1.819 ( 5.160 -0.000 6.700) 8.457 1.873 ( -4.917 -0.000 11.324) 12.346 2.094 ( -1.160 -0.000 3.593) 3.776 2.132 ( -3.903 0.000 -2.908) 4.868 2.372 ( 3.432 0.000 -4.071) 5.324 2.441 ( -1.004 -0.000 3.985) 4.110 2.523 ( 11.263 0.000 -6.339) 12.925 2.705 ( 3.019 0.000 -5.177) 5.993 2.779 ( 2.383 0.000 -10.042) 10.321 2.860 ( 7.372 0.000 -4.722) 8.755 2.932 ( -1.649 0.000 -0.914) 1.885 3.060 ( 1.212 -0.000 0.468) 1.299 3.189 ( 1.858 0.000 -4.308) 4.691 3.332 ( 0.012 0.000 -13.165) 13.165 3.493 ( 0.870 -0.000 1.281) 1.548 3.502 ( -3.359 -0.000 5.176) 6.170 3.853 ( -2.594 -0.000 0.581) 2.658 4.005 ( -0.378 0.000 -3.858) 3.876 4.022 ( -10.378 -0.000 2.675) 10.717 4.246 ( 3.764 0.000 -0.459) 3.792 4.536 ( -0.715 -0.000 9.220) 9.248 4.604 ( -5.363 -0.000 11.649) 12.824 4.755 ( 1.763 -0.000 2.987) 3.469 5.049 ( -1.367 -0.000 8.111) 8.226 5.080 ( -4.154 -0.000 1.478) 4.409 5.307 ( 0.679 -0.000 3.933) 3.991 5.461 ( 1.017 0.000 -1.066) 1.473 5.593 ( 1.267 -0.000 13.130) 13.190 5.825 ( 2.299 -0.000 -0.040) 2.299 6.099 ( 1.443 0.000 -3.874) 4.134 6.193 ( -4.636 0.000 -4.209) 6.261 6.448 ( 1.032 0.000 -4.035) 4.165 6.524 ( 4.663 0.000 -5.801) 7.443 6.613 ( -0.076 0.000 -8.431) 8.432 ======================= Grid point 56 (48/72) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 0.000 17.136 -0.000) 17.136 0.449 ( 0.000 18.739 -0.000) 18.739 0.776 ( 0.000 33.478 -0.000) 33.478 2.193 ( -0.000 -8.132 0.000) 8.132 2.270 ( 0.000 2.776 -0.000) 2.776 2.356 ( -0.000 -9.040 0.000) 9.040 2.404 ( 0.000 8.328 -0.000) 8.328 2.491 ( -0.000 -6.853 0.000) 6.853 2.728 ( 0.000 7.203 -0.000) 7.203 2.844 ( -0.000 -1.727 0.000) 1.727 2.855 ( 0.000 5.710 -0.000) 5.710 2.954 ( -0.000 -0.013 0.000) 0.013 2.967 ( -0.000 -0.320 0.000) 0.320 3.361 ( 0.000 2.435 -0.000) 2.435 3.382 ( -0.000 -1.347 0.000) 1.347 3.459 ( 0.000 2.682 -0.000) 2.682 3.508 ( -0.000 -6.949 0.000) 6.949 3.579 ( -0.000 -7.226 0.000) 7.226 3.765 ( 0.000 0.864 -0.000) 0.864 3.998 ( -0.000 -5.380 0.000) 5.380 4.048 ( -0.000 -5.777 0.000) 5.777 4.159 ( 0.000 0.081 -0.000) 0.081 4.306 ( -0.000 -0.079 0.000) 0.079 4.513 ( 0.000 4.572 -0.000) 4.572 4.652 ( -0.000 -0.973 0.000) 0.973 4.737 ( 0.000 0.774 -0.000) 0.774 4.996 ( 0.000 0.936 -0.000) 0.936 5.248 ( 0.000 0.435 -0.000) 0.435 5.319 ( -0.000 -0.985 0.000) 0.985 5.494 ( -0.000 -1.161 0.000) 1.161 5.653 ( 0.000 1.159 -0.000) 1.159 5.993 ( -0.000 -0.145 0.000) 0.145 6.322 ( -0.000 -0.889 0.000) 0.889 6.544 ( 0.000 1.788 -0.000) 1.788 6.755 ( 0.000 1.881 -0.000) 1.881 6.801 ( 0.000 1.019 -0.000) 1.019 ======================= Grid point 57 (49/72) ======================= q-point: ( 0.83 -0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -2.797 -0.000 5.085) 5.803 1.657 ( -2.814 -0.000 12.534) 12.846 1.917 ( -4.054 -0.000 4.665) 6.181 2.017 ( 1.750 0.000 -3.789) 4.173 2.037 ( -7.961 -0.000 2.576) 8.367 2.039 ( 3.510 -0.000 4.732) 5.892 2.410 ( -0.098 0.000 -2.409) 2.411 2.512 ( 1.560 -0.000 0.233) 1.578 2.617 ( 7.569 0.000 -5.086) 9.119 2.687 ( 3.115 0.000 -5.032) 5.918 2.748 ( 12.027 0.000 -2.569) 12.298 2.911 ( 1.917 0.000 -0.404) 1.960 2.965 ( 3.953 -0.000 1.526) 4.237 3.022 ( 4.099 0.000 -14.167) 14.749 3.070 ( 2.534 0.000 -1.073) 2.752 3.235 ( 0.375 0.000 -4.185) 4.202 3.500 ( 0.930 0.000 -0.829) 1.246 3.562 ( -2.456 -0.000 4.549) 5.170 3.828 ( -2.480 -0.000 2.785) 3.729 3.855 ( -9.260 -0.000 3.459) 9.885 3.920 ( -2.503 0.000 -1.873) 3.127 4.261 ( -1.361 0.000 -0.161) 1.370 4.655 ( -1.434 -0.000 6.016) 6.185 4.656 ( -2.586 -0.000 4.607) 5.283 4.831 ( -2.776 -0.000 3.019) 4.101 4.953 ( -8.094 -0.000 0.713) 8.125 5.264 ( 1.983 -0.000 11.919) 12.083 5.344 ( -4.226 -0.000 4.723) 6.337 5.419 ( -1.343 0.000 -3.119) 3.396 5.843 ( -1.219 -0.000 6.820) 6.928 5.858 ( 0.441 0.000 -4.453) 4.475 5.987 ( -0.026 0.000 -8.702) 8.702 6.120 ( 2.661 -0.000 3.809) 4.646 6.382 ( 1.139 0.000 -3.832) 3.998 6.490 ( 4.879 0.000 -6.835) 8.397 6.569 ( 6.245 0.000 -2.115) 6.594 ======================= Grid point 61 (50/72) ======================= q-point: (-0.18 -0.32 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -9.085 0.000 -11.973) 15.029 1.578 ( 0.076 0.000 -4.129) 4.130 1.952 ( 0.463 0.000 -2.182) 2.231 2.046 ( -2.352 -0.000 8.856) 9.163 2.106 ( 5.938 -0.000 11.107) 12.595 2.222 ( 4.786 -0.000 2.328) 5.322 2.384 ( -0.188 -0.000 2.914) 2.920 2.506 ( -1.301 0.000 -0.581) 1.425 2.648 ( 1.012 0.000 -10.180) 10.230 2.687 ( 1.918 0.000 -1.552) 2.467 2.760 ( -0.997 0.000 -14.283) 14.317 2.950 ( 6.342 0.000 -0.798) 6.392 2.982 ( -1.736 -0.000 6.911) 7.125 3.032 ( 3.351 -0.000 0.496) 3.388 3.205 ( 7.393 -0.000 2.001) 7.659 3.214 ( 7.679 0.000 -1.204) 7.773 3.526 ( -1.712 -0.000 1.005) 1.985 3.542 ( -3.405 0.000 -0.271) 3.415 3.796 ( -2.509 -0.000 5.002) 5.596 3.833 ( -3.316 0.000 -0.248) 3.326 3.868 ( -0.176 -0.000 3.556) 3.561 4.195 ( -3.401 0.000 -0.865) 3.510 4.684 ( -0.959 -0.000 1.979) 2.199 4.714 ( -1.111 -0.000 2.943) 3.146 4.741 ( -4.180 0.000 -3.860) 5.690 4.804 ( -5.298 0.000 -0.876) 5.370 5.298 ( -1.179 -0.000 3.403) 3.601 5.306 ( -2.767 0.000 -3.232) 4.255 5.614 ( -0.586 0.000 -16.633) 16.643 5.617 ( 0.207 -0.000 16.727) 16.729 5.833 ( -3.926 -0.000 3.197) 5.064 5.835 ( -2.515 0.000 -4.515) 5.168 6.328 ( 4.857 -0.000 2.977) 5.697 6.394 ( 1.252 -0.000 2.722) 2.997 6.546 ( 5.093 0.000 -1.768) 5.392 6.680 ( 5.941 0.000 -0.823) 5.998 ======================= Grid point 64 (51/72) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 0.000 0.000 -18.859) 18.859 1.352 ( 0.000 0.000 -18.288) 18.288 2.049 ( -0.000 -0.000 9.807) 9.807 2.123 ( 0.000 0.000 -30.865) 30.865 2.165 ( -0.000 -0.000 6.159) 6.159 2.290 ( 0.000 0.000 -0.580) 0.580 2.370 ( -0.000 -0.000 7.544) 7.544 2.516 ( -0.000 -0.000 2.064) 2.064 2.559 ( -0.000 -0.000 10.661) 10.661 2.577 ( 0.000 0.000 -5.917) 5.917 2.684 ( 0.000 0.000 -0.937) 0.937 3.016 ( -0.000 -0.000 1.278) 1.278 3.083 ( 0.000 0.000 -4.052) 4.052 3.122 ( -0.000 -0.000 8.486) 8.486 3.393 ( -0.000 -0.000 7.463) 7.463 3.407 ( 0.000 0.000 -6.788) 6.788 3.420 ( 0.000 0.000 -0.670) 0.670 3.425 ( -0.000 -0.000 3.141) 3.141 3.804 ( -0.000 -0.000 1.399) 1.399 3.862 ( -0.000 -0.000 1.977) 1.977 3.946 ( -0.000 -0.000 3.967) 3.967 4.126 ( 0.000 0.000 -1.277) 1.277 4.587 ( 0.000 0.000 -5.953) 5.953 4.669 ( 0.000 0.000 -6.951) 6.951 4.693 ( -0.000 -0.000 0.625) 0.625 4.745 ( -0.000 -0.000 0.967) 0.967 5.225 ( 0.000 0.000 -0.632) 0.632 5.309 ( 0.000 0.000 -13.750) 13.750 5.375 ( -0.000 -0.000 4.142) 4.142 5.725 ( 0.000 0.000 -3.403) 3.403 5.872 ( -0.000 -0.000 5.109) 5.109 5.922 ( -0.000 -0.000 14.408) 14.408 6.404 ( -0.000 -0.000 1.562) 1.562 6.500 ( -0.000 -0.000 5.564) 5.564 6.571 ( 0.000 0.000 -1.396) 1.396 6.729 ( 0.000 0.000 -2.758) 2.758 ======================= Grid point 65 (52/72) ======================= q-point: ( 0.48 -0.48 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -10.132 12.540 0.000) 16.122 1.275 ( -16.270 6.794 0.000) 17.631 1.583 ( -1.866 -2.882 -0.000) 3.433 1.812 ( 5.711 0.191 -0.000) 5.714 2.065 ( -1.135 -4.032 -0.000) 4.189 2.181 ( 0.211 -5.418 -0.000) 5.422 2.345 ( 0.488 -4.166 -0.000) 4.194 2.633 ( 6.649 8.684 -0.000) 10.937 2.772 ( 1.686 0.754 -0.000) 1.847 2.917 ( 1.577 7.842 0.000) 7.999 2.933 ( 4.121 0.365 -0.000) 4.137 2.954 ( 0.975 1.341 -0.000) 1.658 2.972 ( 7.301 5.385 -0.000) 9.072 3.096 ( -3.200 -0.126 0.000) 3.202 3.236 ( 2.775 2.006 -0.000) 3.424 3.306 ( 5.507 -2.983 -0.000) 6.263 3.501 ( -6.252 -9.062 -0.000) 11.010 3.628 ( -11.959 -5.728 0.000) 13.260 3.828 ( 0.298 0.409 -0.000) 0.506 3.912 ( -2.504 -3.450 0.000) 4.262 4.099 ( -6.175 -2.261 0.000) 6.576 4.208 ( 2.003 -0.011 -0.000) 2.003 4.216 ( -0.877 -0.221 0.000) 0.905 4.385 ( 6.821 5.089 -0.000) 8.510 4.702 ( -2.674 -0.581 0.000) 2.736 4.904 ( 2.305 0.475 -0.000) 2.353 4.945 ( -5.991 0.541 0.000) 6.016 5.250 ( 1.143 -0.177 -0.000) 1.156 5.263 ( 0.301 -0.212 -0.000) 0.368 5.473 ( -0.419 0.161 0.000) 0.449 5.899 ( 3.410 -0.172 -0.000) 3.415 6.151 ( -8.645 -4.524 0.000) 9.757 6.231 ( 3.571 -1.205 -0.000) 3.768 6.555 ( 1.693 3.069 0.000) 3.505 6.741 ( 2.366 -0.184 -0.000) 2.373 6.754 ( 0.515 2.652 0.000) 2.702 ======================= Grid point 68 (53/72) ======================= q-point: ( 0.47 -0.34 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -3.315 10.796 10.635) 15.513 1.067 ( -8.684 13.008 10.451) 18.810 1.563 ( -5.800 9.649 6.883) 13.195 2.031 ( -0.834 -4.900 -0.873) 5.047 2.072 ( 12.100 -5.424 2.704) 13.534 2.199 ( 0.923 -6.753 2.476) 7.251 2.391 ( 1.264 -0.283 1.414) 1.917 2.655 ( -3.058 8.246 -6.398) 10.876 2.756 ( 3.623 5.030 -1.924) 6.491 2.845 ( -0.621 4.584 -4.813) 6.676 2.918 ( -1.156 4.245 -2.623) 5.122 2.955 ( -2.096 -0.243 -3.393) 3.996 3.055 ( 2.086 -4.304 0.194) 4.786 3.205 ( 5.580 3.418 1.067) 6.630 3.279 ( 2.676 -1.138 -1.982) 3.519 3.343 ( -3.926 -4.278 2.267) 6.233 3.414 ( -0.985 -7.278 4.328) 8.524 3.532 ( 0.892 -4.224 0.059) 4.318 3.746 ( -0.120 -0.435 -5.244) 5.264 3.843 ( -0.634 0.240 -4.307) 4.360 3.970 ( -4.475 -4.719 -0.242) 6.508 4.202 ( -1.663 -0.164 1.459) 2.218 4.343 ( 1.180 0.291 6.388) 6.503 4.501 ( 3.436 4.719 0.415) 5.852 4.680 ( -1.986 -0.647 2.594) 3.331 4.809 ( -5.012 0.752 -0.746) 5.122 4.974 ( 2.658 0.165 2.111) 3.398 5.280 ( -0.229 -0.759 -0.226) 0.824 5.449 ( -0.121 -0.415 1.751) 1.803 5.492 ( 4.892 -1.682 13.918) 14.848 5.922 ( -9.407 -4.104 2.532) 10.571 5.969 ( -0.061 -1.436 0.973) 1.736 6.259 ( 0.843 -0.771 -3.419) 3.605 6.559 ( 0.844 1.418 -2.162) 2.720 6.745 ( 2.313 2.609 -3.942) 5.263 6.755 ( 1.869 1.221 -3.141) 3.854 ======================= Grid point 71 (54/72) ======================= q-point: ( 0.46 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.000 14.755 9.978) 17.812 1.261 ( 0.000 8.243 16.945) 18.844 1.686 ( -0.000 -0.161 14.897) 14.898 1.973 ( -0.000 -5.043 -2.500) 5.628 2.224 ( -0.000 -7.170 1.192) 7.268 2.359 ( -0.000 0.133 2.113) 2.117 2.448 ( 0.000 3.322 4.099) 5.276 2.467 ( 0.000 6.190 -7.416) 9.660 2.586 ( 0.000 0.301 -10.908) 10.912 2.777 ( 0.000 5.796 -1.894) 6.097 2.852 ( 0.000 0.839 -3.685) 3.779 2.926 ( 0.000 2.993 1.523) 3.358 3.079 ( -0.000 -9.088 0.445) 9.099 3.271 ( -0.000 -0.401 -2.624) 2.655 3.311 ( -0.000 -0.748 6.772) 6.813 3.362 ( 0.000 2.972 -1.572) 3.362 3.445 ( -0.000 -3.640 -3.383) 4.969 3.540 ( -0.000 -1.896 1.770) 2.594 3.657 ( -0.000 -0.484 -3.489) 3.523 3.747 ( 0.000 0.626 -4.753) 4.794 3.927 ( -0.000 -7.067 2.069) 7.364 4.198 ( 0.000 0.228 -0.409) 0.468 4.469 ( -0.000 0.422 6.118) 6.132 4.576 ( 0.000 3.054 3.825) 4.895 4.708 ( -0.000 -0.400 2.718) 2.748 4.749 ( 0.000 1.249 0.112) 1.254 5.101 ( -0.000 0.086 7.853) 7.853 5.231 ( -0.000 -0.544 -1.966) 2.040 5.410 ( -0.000 -0.875 -2.405) 2.559 5.709 ( 0.000 0.945 1.159) 1.495 5.956 ( 0.000 -0.082 -1.391) 1.394 6.076 ( -0.000 -9.845 16.103) 18.874 6.139 ( 0.000 -0.481 -9.157) 9.169 6.519 ( -0.000 -0.299 -2.888) 2.903 6.692 ( 0.000 2.312 -4.426) 4.994 6.718 ( 0.000 2.584 -2.403) 3.528 ======================= Grid point 73 (55/72) ======================= q-point: (-0.21 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 12.991 -0.000 0.000) 12.991 1.427 ( 14.134 -0.000 0.000) 14.134 1.687 ( 6.821 -0.000 0.000) 6.821 1.748 ( -9.334 0.000 -0.000) 9.334 2.182 ( -7.644 0.000 -0.000) 7.644 2.217 ( -2.550 0.000 -0.000) 2.550 2.255 ( 3.521 -0.000 0.000) 3.521 2.466 ( -9.010 0.000 -0.000) 9.010 2.657 ( 3.733 -0.000 0.000) 3.733 2.788 ( 1.931 -0.000 0.000) 1.931 2.819 ( 6.644 -0.000 0.000) 6.644 2.916 ( -0.551 0.000 -0.000) 0.551 2.958 ( -6.901 0.000 -0.000) 6.901 2.998 ( 5.332 -0.000 0.000) 5.332 3.228 ( 3.048 -0.000 0.000) 3.048 3.327 ( -0.106 0.000 -0.000) 0.106 3.594 ( -9.193 0.000 -0.000) 9.193 3.801 ( -0.041 0.000 -0.000) 0.041 3.906 ( 1.157 -0.000 0.000) 1.157 4.116 ( 6.986 -0.000 0.000) 6.986 4.161 ( -5.246 0.000 -0.000) 5.246 4.171 ( -1.057 0.000 -0.000) 1.057 4.232 ( 0.914 -0.000 0.000) 0.914 4.238 ( 0.286 -0.000 0.000) 0.286 4.760 ( 0.722 -0.000 0.000) 0.722 4.873 ( -0.862 0.000 -0.000) 0.862 5.036 ( 3.293 -0.000 0.000) 3.293 5.220 ( -0.567 0.000 -0.000) 0.567 5.272 ( -0.508 0.000 -0.000) 0.508 5.461 ( 0.591 -0.000 0.000) 0.591 5.841 ( -1.993 0.000 -0.000) 1.993 6.145 ( -3.197 0.000 -0.000) 3.197 6.360 ( -3.847 0.000 -0.000) 3.847 6.507 ( 2.929 -0.000 0.000) 2.929 6.614 ( 1.981 -0.000 0.000) 1.981 6.776 ( 0.824 -0.000 0.000) 0.824 ======================= Grid point 76 (56/72) ======================= q-point: (-0.22 0.35 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -0.414 -0.000 5.758) 5.772 1.566 ( -11.913 0.000 0.800) 11.939 1.666 ( -2.478 -0.000 8.920) 9.258 1.737 ( 5.146 -0.000 1.952) 5.503 2.054 ( -2.395 -0.000 0.850) 2.541 2.161 ( -3.068 0.000 -0.430) 3.098 2.354 ( -3.346 -0.000 4.037) 5.243 2.467 ( 9.496 0.000 -4.132) 10.356 2.617 ( 6.404 0.000 -5.175) 8.233 2.807 ( 3.441 0.000 -5.426) 6.426 2.945 ( 0.004 -0.000 0.610) 0.610 2.950 ( 8.245 0.000 -4.082) 9.201 2.979 ( 2.452 0.000 -9.789) 10.091 2.994 ( 2.394 -0.000 6.526) 6.951 3.235 ( 1.548 0.000 -1.279) 2.008 3.394 ( -1.689 -0.000 4.465) 4.774 3.412 ( -8.301 -0.000 3.095) 8.859 3.642 ( 0.814 0.000 -12.980) 13.006 3.856 ( -1.844 0.000 -1.238) 2.221 3.978 ( -11.702 -0.000 1.559) 11.806 4.098 ( -1.332 0.000 -5.522) 5.680 4.255 ( 4.210 0.000 -0.332) 4.224 4.333 ( -0.207 -0.000 11.509) 11.511 4.385 ( -1.000 -0.000 9.684) 9.736 4.739 ( -0.183 0.000 -0.410) 0.449 4.924 ( -0.670 -0.000 4.783) 4.830 5.056 ( -2.985 -0.000 0.911) 3.121 5.248 ( 0.629 -0.000 2.352) 2.434 5.365 ( 0.722 -0.000 9.730) 9.757 5.473 ( 0.811 0.000 -0.345) 0.881 5.832 ( 1.834 0.000 -0.439) 1.886 6.133 ( 2.132 0.000 -0.507) 2.192 6.246 ( -5.945 0.000 -1.467) 6.124 6.526 ( 2.093 0.000 -3.509) 4.086 6.626 ( 3.334 0.000 -4.140) 5.316 6.740 ( -0.018 0.000 -4.604) 4.604 ======================= Grid point 79 (57/72) ======================= q-point: (-0.23 0.48 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -7.411 -0.000 10.941) 13.214 1.499 ( 1.752 -0.000 3.205) 3.652 1.736 ( -7.455 -0.000 11.906) 14.048 1.913 ( 4.889 -0.000 5.547) 7.394 2.024 ( -4.561 -0.000 0.364) 4.575 2.099 ( 0.899 0.000 -2.401) 2.564 2.454 ( 1.836 -0.000 5.527) 5.824 2.484 ( 4.501 0.000 -5.300) 6.953 2.740 ( 3.350 0.000 -7.338) 8.066 2.819 ( 1.002 0.000 -8.901) 8.957 2.829 ( 12.022 0.000 -3.862) 12.627 2.929 ( 1.258 -0.000 0.962) 1.583 2.969 ( 0.972 0.000 -4.971) 5.066 3.091 ( 2.968 0.000 -0.534) 3.016 3.234 ( 4.417 0.000 -5.418) 6.990 3.323 ( -1.918 0.000 -6.375) 6.658 3.432 ( -3.145 -0.000 8.679) 9.231 3.527 ( 1.113 0.000 -1.851) 2.159 3.765 ( -10.286 -0.000 3.469) 10.855 3.815 ( -2.215 -0.000 0.289) 2.233 3.969 ( -3.023 0.000 -3.135) 4.355 4.263 ( -1.937 0.000 0.012) 1.937 4.511 ( -1.454 -0.000 8.780) 8.900 4.548 ( 0.434 -0.000 6.335) 6.350 4.767 ( -0.829 -0.000 3.176) 3.282 4.943 ( -7.280 0.000 0.189) 7.283 5.034 ( 0.543 -0.000 9.069) 9.086 5.307 ( -1.042 -0.000 1.835) 2.111 5.463 ( -0.993 0.000 -1.403) 1.719 5.648 ( 3.328 -0.000 12.826) 13.251 5.888 ( 2.904 0.000 -0.535) 2.953 6.085 ( -5.371 0.000 0.283) 5.379 6.138 ( 1.515 0.000 -5.520) 5.724 6.474 ( 1.416 0.000 -5.156) 5.347 6.621 ( 3.433 0.000 -5.220) 6.248 6.637 ( 3.259 0.000 -5.897) 6.737 ======================= Grid point 83 (58/72) ======================= q-point: ( 0.76 -0.38 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -0.142 -0.000 2.582) 2.586 1.595 ( -2.956 -0.000 7.205) 7.788 1.845 ( -4.362 -0.000 12.245) 12.998 1.936 ( 0.669 -0.000 3.171) 3.241 2.076 ( 2.728 0.000 -6.627) 7.167 2.162 ( 8.673 -0.000 3.452) 9.335 2.398 ( -0.393 0.000 -4.552) 4.568 2.514 ( -2.080 0.000 -1.011) 2.313 2.738 ( 4.086 0.000 -3.107) 5.133 2.740 ( 1.745 0.000 -1.683) 2.425 2.881 ( -4.673 -0.000 1.133) 4.808 2.949 ( 4.391 -0.000 0.448) 4.414 2.996 ( -0.791 -0.000 2.379) 2.507 3.107 ( 1.959 0.000 -16.337) 16.454 3.214 ( 9.525 0.000 -1.996) 9.732 3.233 ( 2.625 0.000 -0.844) 2.757 3.511 ( -1.051 -0.000 3.746) 3.890 3.525 ( -1.273 0.000 -0.006) 1.273 3.689 ( -2.839 -0.000 5.062) 5.804 3.810 ( -1.008 -0.000 2.323) 2.532 3.846 ( -4.338 0.000 -1.227) 4.508 4.208 ( -2.583 0.000 -0.493) 2.629 4.617 ( -2.017 -0.000 6.380) 6.691 4.640 ( 0.757 -0.000 2.561) 2.671 4.773 ( -2.735 -0.000 0.641) 2.809 4.813 ( -4.191 0.000 0.002) 4.191 5.257 ( -3.298 -0.000 1.230) 3.520 5.304 ( 1.378 -0.000 14.608) 14.673 5.373 ( -2.460 0.000 -3.386) 4.185 5.785 ( -3.360 -0.000 2.402) 4.130 5.869 ( 0.894 0.000 -7.150) 7.206 5.956 ( -2.414 0.000 -10.100) 10.384 6.189 ( 3.093 -0.000 9.842) 10.317 6.424 ( 2.106 0.000 -3.621) 4.189 6.598 ( 4.301 0.000 -3.782) 5.727 6.688 ( 4.323 0.000 -0.537) 4.356 ======================= Grid point 87 (59/72) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 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| 1.418 ( 0.000 0.000 -13.685) 13.685 1.587 ( 0.000 0.000 -3.491) 3.491 1.958 ( 0.000 0.000 -3.642) 3.642 2.014 ( -0.000 -0.000 9.641) 9.641 2.188 ( -0.000 -0.000 12.162) 12.162 2.308 ( 0.000 0.000 -1.124) 1.124 2.393 ( -0.000 -0.000 4.668) 4.668 2.461 ( -0.000 -0.000 2.153) 2.153 2.647 ( 0.000 0.000 -17.845) 17.845 2.688 ( 0.000 0.000 -5.566) 5.566 2.751 ( 0.000 0.000 -10.482) 10.482 2.947 ( -0.000 -0.000 9.419) 9.419 2.998 ( -0.000 -0.000 0.736) 0.736 3.092 ( -0.000 -0.000 4.494) 4.494 3.305 ( -0.000 -0.000 0.109) 0.109 3.368 ( -0.000 -0.000 2.688) 2.688 3.448 ( 0.000 0.000 -1.815) 1.815 3.505 ( 0.000 0.000 -2.957) 2.957 3.783 ( -0.000 -0.000 0.762) 0.762 3.784 ( -0.000 -0.000 5.580) 5.580 3.866 ( -0.000 -0.000 4.325) 4.325 4.152 ( 0.000 0.000 -1.374) 1.374 4.682 ( -0.000 -0.000 0.687) 0.687 4.687 ( 0.000 0.000 -4.173) 4.173 4.690 ( -0.000 -0.000 4.490) 4.490 4.756 ( 0.000 0.000 -2.402) 2.402 5.270 ( 0.000 0.000 -3.571) 3.571 5.286 ( -0.000 -0.000 4.715) 4.715 5.608 ( 0.000 0.000 -16.503) 16.503 5.621 ( -0.000 -0.000 16.457) 16.457 5.786 ( -0.000 -0.000 3.447) 3.447 5.805 ( 0.000 0.000 -4.802) 4.802 6.387 ( -0.000 -0.000 6.614) 6.614 6.405 ( 0.000 0.000 -1.364) 1.364 6.601 ( 0.000 0.000 -1.854) 1.854 6.749 ( -0.000 -0.000 0.336) 0.336 ======================= Grid point 91 (60/72) ======================= q-point: ( 0.40 -0.40 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -5.117 13.830 0.000) 14.746 0.924 ( -14.752 9.661 0.000) 17.634 1.504 ( -3.467 17.431 0.000) 17.772 2.041 ( -0.949 -4.984 -0.000) 5.073 2.043 ( 13.856 -5.238 -0.000) 14.813 2.167 ( -1.110 -7.641 -0.000) 7.721 2.380 ( 1.935 -1.328 -0.000) 2.347 2.703 ( -0.778 10.218 0.000) 10.247 2.830 ( 2.949 3.486 -0.000) 4.566 2.837 ( -2.249 9.173 0.000) 9.444 2.966 ( 0.113 2.971 0.000) 2.973 3.002 ( -4.143 -0.151 0.000) 4.146 3.043 ( 3.112 -6.567 -0.000) 7.267 3.185 ( 0.176 0.577 0.000) 0.603 3.311 ( 3.173 -0.160 -0.000) 3.177 3.327 ( 1.963 -3.196 -0.000) 3.751 3.363 ( -2.506 -10.040 -0.000) 10.348 3.520 ( 1.646 -5.024 -0.000) 5.287 3.809 ( -2.376 0.003 0.000) 2.376 3.896 ( 1.511 -0.380 -0.000) 1.558 3.975 ( -5.129 -4.219 0.000) 6.641 4.180 ( -1.562 -0.071 0.000) 1.564 4.269 ( 2.723 -0.051 -0.000) 2.724 4.520 ( 5.734 4.928 -0.000) 7.561 4.651 ( -1.813 -0.734 0.000) 1.956 4.817 ( -5.251 0.627 0.000) 5.289 4.963 ( 3.325 0.981 -0.000) 3.466 5.259 ( 0.037 0.475 0.000) 0.477 5.282 ( 0.999 -1.037 -0.000) 1.440 5.464 ( -0.323 -0.541 -0.000) 0.630 5.900 ( -14.073 -4.104 0.000) 14.659 5.964 ( 2.349 -0.161 -0.000) 2.355 6.290 ( 1.354 -0.874 -0.000) 1.612 6.580 ( 0.675 2.051 0.000) 2.160 6.781 ( 1.687 1.751 -0.000) 2.431 6.793 ( 2.364 1.451 -0.000) 2.773 ======================= Grid point 94 (61/72) ======================= q-point: ( 0.40 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 0.000 11.698 16.064) 19.872 0.954 ( 0.000 10.743 13.541) 17.285 1.491 ( 0.000 18.222 4.219) 18.704 2.014 ( -0.000 -5.711 -1.598) 5.931 2.184 ( -0.000 -7.805 2.540) 8.207 2.313 ( -0.000 -1.005 2.071) 2.302 2.384 ( -0.000 -1.625 2.568) 3.039 2.602 ( 0.000 10.356 -5.252) 11.611 2.801 ( 0.000 -0.301 -10.009) 10.013 2.817 ( 0.000 4.892 -2.737) 5.606 2.900 ( 0.000 4.643 1.222) 4.801 2.920 ( 0.000 1.344 -3.419) 3.674 3.062 ( -0.000 -2.443 3.436) 4.215 3.181 ( -0.000 -11.421 2.861) 11.774 3.316 ( -0.000 -2.064 -2.216) 3.029 3.391 ( -0.000 -9.201 5.162) 10.551 3.422 ( 0.000 3.688 -3.201) 4.884 3.544 ( 0.000 1.367 0.105) 1.371 3.740 ( -0.000 -0.607 -3.861) 3.909 3.854 ( 0.000 0.791 -6.110) 6.161 3.901 ( -0.000 -6.216 0.539) 6.239 4.184 ( -0.000 -0.176 1.673) 1.682 4.360 ( -0.000 0.267 4.932) 4.939 4.543 ( 0.000 5.006 -1.418) 5.203 4.655 ( -0.000 -0.627 2.323) 2.406 4.751 ( 0.000 0.774 -0.262) 0.817 5.011 ( 0.000 0.343 1.859) 1.890 5.273 ( -0.000 -0.890 -1.981) 2.172 5.442 ( -0.000 -0.865 -0.669) 1.094 5.646 ( -0.000 -8.863 25.663) 27.151 5.690 ( 0.000 1.132 0.804) 1.389 5.989 ( -0.000 -0.176 -0.280) 0.331 6.263 ( -0.000 -0.746 -4.008) 4.077 6.567 ( 0.000 1.054 -1.933) 2.202 6.773 ( 0.000 2.014 -2.692) 3.362 6.781 ( 0.000 1.737 -4.210) 4.554 ======================= Grid point 99 (62/72) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 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| 1.328 ( 1.492 -0.000 0.000) 1.492 1.561 ( -13.154 0.000 -0.000) 13.154 1.574 ( -2.262 0.000 -0.000) 2.262 1.724 ( 5.096 -0.000 0.000) 5.096 2.049 ( -3.262 0.000 -0.000) 3.262 2.161 ( -2.662 0.000 -0.000) 2.662 2.313 ( -4.440 0.000 -0.000) 4.440 2.497 ( 14.800 -0.000 0.000) 14.800 2.766 ( -2.087 0.000 -0.000) 2.087 2.789 ( 7.750 -0.000 0.000) 7.750 2.919 ( 2.025 -0.000 0.000) 2.025 2.923 ( 1.072 -0.000 0.000) 1.072 2.992 ( 9.156 -0.000 0.000) 9.156 3.098 ( 3.442 -0.000 0.000) 3.442 3.248 ( -0.612 0.000 -0.000) 0.612 3.323 ( -0.736 0.000 -0.000) 0.736 3.387 ( -9.551 0.000 -0.000) 9.551 3.774 ( -2.356 0.000 -0.000) 2.356 3.908 ( -1.217 0.000 -0.000) 1.217 3.970 ( -11.611 0.000 -0.000) 11.611 4.170 ( 0.983 -0.000 0.000) 0.983 4.190 ( -4.009 0.000 -0.000) 4.009 4.234 ( -0.640 0.000 -0.000) 0.640 4.281 ( 7.695 -0.000 0.000) 7.695 4.748 ( -1.769 0.000 -0.000) 1.769 4.877 ( 1.031 -0.000 0.000) 1.031 5.047 ( -2.349 0.000 -0.000) 2.349 5.219 ( 0.626 -0.000 0.000) 0.626 5.267 ( -0.108 0.000 -0.000) 0.108 5.477 ( 0.511 -0.000 0.000) 0.511 5.837 ( 1.641 -0.000 0.000) 1.641 6.136 ( 2.386 -0.000 0.000) 2.386 6.258 ( -5.901 0.000 -0.000) 5.901 6.562 ( 2.063 -0.000 0.000) 2.063 6.667 ( 2.974 -0.000 0.000) 2.974 6.785 ( 0.042 -0.000 0.000) 0.042 ======================= Grid point 102 (63/72) ======================= q-point: (-0.29 0.42 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -12.616 -0.000 3.580) 13.114 1.457 ( 7.490 -0.000 1.441) 7.628 1.504 ( -10.995 -0.000 11.355) 15.806 1.843 ( 4.946 -0.000 1.500) 5.168 2.019 ( -1.999 0.000 0.071) 2.001 2.119 ( -0.824 -0.000 0.282) 0.871 2.343 ( 2.119 -0.000 4.968) 5.401 2.616 ( 5.649 0.000 -8.327) 10.062 2.814 ( 5.207 -0.000 1.722) 5.484 2.891 ( 5.884 0.000 -6.012) 8.412 2.963 ( 1.958 0.000 -1.551) 2.497 2.997 ( -0.888 0.000 -8.602) 8.648 3.067 ( 5.685 -0.000 3.418) 6.634 3.075 ( 0.171 0.000 -5.742) 5.745 3.265 ( 3.633 -0.000 0.411) 3.657 3.270 ( -4.402 -0.000 6.522) 7.869 3.374 ( 0.325 -0.000 2.342) 2.365 3.575 ( -12.217 0.000 -0.984) 12.256 3.756 ( -2.982 0.000 -4.527) 5.421 3.834 ( -0.530 0.000 -1.813) 1.889 4.033 ( -4.624 0.000 -3.304) 5.683 4.247 ( -2.643 -0.000 2.065) 3.354 4.330 ( 0.182 -0.000 9.517) 9.519 4.453 ( 5.299 -0.000 2.440) 5.834 4.718 ( -1.883 -0.000 2.020) 2.761 4.927 ( 1.356 -0.000 2.458) 2.807 4.946 ( -6.365 0.000 -0.435) 6.380 5.267 ( 0.745 -0.000 2.098) 2.226 5.396 ( 2.240 -0.000 11.942) 12.150 5.475 ( -0.718 0.000 -0.071) 0.721 5.895 ( 3.458 -0.000 -0.184) 3.463 6.090 ( -8.795 0.000 -0.510) 8.810 6.202 ( 3.407 0.000 -1.749) 3.830 6.560 ( 1.128 0.000 -3.412) 3.593 6.702 ( 3.639 0.000 -3.365) 4.957 6.745 ( 0.740 0.000 -4.262) 4.325 ======================= Grid point 106 (64/72) ======================= q-point: ( 0.70 -0.45 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -0.266 -0.000 15.735) 15.737 1.549 ( 1.881 0.000 -2.184) 2.882 1.575 ( -7.193 -0.000 15.830) 17.387 1.942 ( -2.570 0.000 -1.530) 2.990 2.073 ( 8.630 -0.000 3.931) 9.483 2.159 ( 5.690 -0.000 -0.246) 5.695 2.503 ( 2.330 -0.000 3.328) 4.063 2.535 ( 1.048 0.000 -8.856) 8.918 2.788 ( -5.592 0.000 -5.725) 8.002 2.796 ( 2.008 0.000 -3.161) 3.745 2.920 ( -3.742 0.000 -3.737) 5.288 2.951 ( 0.655 -0.000 1.242) 1.404 2.965 ( -0.049 0.000 -1.215) 1.216 3.250 ( -2.457 0.000 -0.819) 2.590 3.257 ( 11.135 0.000 -2.173) 11.345 3.339 ( 2.311 0.000 -5.456) 5.925 3.399 ( 0.390 -0.000 7.686) 7.696 3.474 ( -4.602 -0.000 3.203) 5.607 3.666 ( 1.864 0.000 -2.302) 2.963 3.793 ( -1.079 0.000 -1.077) 1.525 3.878 ( -5.255 0.000 -1.915) 5.593 4.213 ( -1.844 0.000 0.089) 1.847 4.484 ( -0.925 -0.000 7.316) 7.374 4.585 ( 2.185 -0.000 2.930) 3.655 4.731 ( -2.040 -0.000 3.117) 3.725 4.811 ( -4.384 0.000 -0.045) 4.384 5.069 ( 2.263 -0.000 8.475) 8.772 5.264 ( -2.680 0.000 -0.612) 2.749 5.426 ( -2.086 0.000 -1.969) 2.869 5.708 ( 1.732 -0.000 7.352) 7.553 5.940 ( 1.912 0.000 -1.967) 2.743 5.984 ( -3.408 -0.000 9.898) 10.468 6.145 ( -0.644 0.000 -7.839) 7.865 6.503 ( 1.127 0.000 -4.340) 4.484 6.686 ( 2.872 0.000 -5.059) 5.817 6.716 ( 2.989 0.000 -2.543) 3.924 ======================= Grid point 110 (65/72) ======================= q-point: ( 0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -0.000 -0.000 1.521) 1.521 1.558 ( -0.000 -0.000 2.332) 2.332 1.790 ( -0.000 -0.000 13.979) 13.979 1.964 ( -0.000 -0.000 8.117) 8.117 2.107 ( 0.000 0.000 -6.533) 6.533 2.361 ( 0.000 0.000 -6.146) 6.146 2.397 ( 0.000 0.000 -4.736) 4.736 2.407 ( -0.000 -0.000 3.219) 3.219 2.771 ( -0.000 -0.000 8.900) 8.900 2.783 ( 0.000 0.000 -3.869) 3.869 2.788 ( 0.000 0.000 -5.096) 5.096 2.971 ( -0.000 -0.000 5.529) 5.529 2.982 ( -0.000 -0.000 1.042) 1.042 3.114 ( 0.000 0.000 -17.961) 17.961 3.329 ( -0.000 -0.000 0.853) 0.853 3.350 ( 0.000 0.000 -3.344) 3.344 3.442 ( -0.000 -0.000 4.134) 4.134 3.510 ( -0.000 -0.000 2.497) 2.497 3.703 ( -0.000 -0.000 0.886) 0.886 3.779 ( 0.000 0.000 -0.390) 0.390 3.787 ( -0.000 -0.000 3.752) 3.752 4.178 ( 0.000 0.000 -1.261) 1.261 4.589 ( -0.000 -0.000 5.814) 5.814 4.660 ( -0.000 -0.000 1.827) 1.827 4.733 ( 0.000 0.000 -0.317) 0.317 4.774 ( -0.000 -0.000 0.096) 0.096 5.219 ( -0.000 -0.000 1.714) 1.714 5.319 ( -0.000 -0.000 14.244) 14.244 5.341 ( 0.000 0.000 -3.532) 3.532 5.742 ( -0.000 -0.000 1.402) 1.402 5.897 ( 0.000 0.000 -4.437) 4.437 5.908 ( 0.000 0.000 -14.236) 14.236 6.226 ( -0.000 -0.000 10.867) 10.867 6.449 ( 0.000 0.000 -3.069) 3.069 6.647 ( 0.000 0.000 -3.119) 3.119 6.736 ( -0.000 -0.000 0.426) 0.426 ======================= Grid point 118 (66/72) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 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| 0.743 ( 0.000 11.863 -0.000) 11.863 0.810 ( 0.000 12.374 -0.000) 12.374 1.467 ( 0.000 26.153 -0.000) 26.153 2.030 ( -0.000 -5.572 0.000) 5.572 2.152 ( -0.000 -7.975 0.000) 7.975 2.292 ( -0.000 -1.306 0.000) 1.306 2.357 ( -0.000 -3.565 0.000) 3.565 2.650 ( 0.000 12.809 -0.000) 12.809 2.868 ( 0.000 4.624 -0.000) 4.624 2.875 ( 0.000 4.695 -0.000) 4.695 2.946 ( -0.000 -1.178 0.000) 1.178 2.951 ( 0.000 0.488 -0.000) 0.488 2.965 ( 0.000 2.987 -0.000) 2.987 3.185 ( -0.000 -16.772 0.000) 16.772 3.324 ( -0.000 -12.212 0.000) 12.212 3.348 ( -0.000 -1.415 0.000) 1.415 3.461 ( 0.000 2.498 -0.000) 2.498 3.535 ( 0.000 0.600 -0.000) 0.600 3.778 ( 0.000 0.203 -0.000) 0.203 3.899 ( -0.000 -5.921 0.000) 5.921 3.935 ( -0.000 -0.729 0.000) 0.729 4.161 ( 0.000 0.081 -0.000) 0.081 4.304 ( -0.000 -0.078 0.000) 0.078 4.597 ( 0.000 2.656 -0.000) 2.656 4.631 ( -0.000 -0.730 0.000) 0.730 4.754 ( 0.000 0.618 -0.000) 0.618 5.021 ( 0.000 1.144 -0.000) 1.144 5.259 ( 0.000 0.433 -0.000) 0.433 5.294 ( -0.000 -1.058 0.000) 1.058 5.463 ( -0.000 -1.350 0.000) 1.350 5.682 ( 0.000 1.165 -0.000) 1.165 5.990 ( -0.000 -0.147 0.000) 0.147 6.300 ( -0.000 -0.845 0.000) 0.845 6.587 ( 0.000 1.657 -0.000) 1.657 6.801 ( 0.000 1.848 -0.000) 1.848 6.826 ( 0.000 0.977 -0.000) 0.977 ======================= Grid point 126 (67/72) ======================= q-point: (-0.36 0.36 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -12.983 0.000 -0.000) 12.983 1.363 ( -14.615 0.000 -0.000) 14.615 1.442 ( 10.328 -0.000 0.000) 10.328 1.838 ( 4.996 -0.000 0.000) 4.996 2.019 ( -1.185 0.000 -0.000) 1.185 2.107 ( -2.322 0.000 -0.000) 2.322 2.294 ( 2.597 -0.000 0.000) 2.597 2.748 ( 6.882 -0.000 0.000) 6.882 2.779 ( 3.254 -0.000 0.000) 3.254 2.929 ( 2.976 -0.000 0.000) 2.976 2.969 ( 2.108 -0.000 0.000) 2.108 3.022 ( 11.216 -0.000 0.000) 11.216 3.095 ( -3.773 0.000 -0.000) 3.773 3.150 ( 1.559 -0.000 0.000) 1.559 3.214 ( -6.091 0.000 -0.000) 6.091 3.261 ( 2.273 -0.000 0.000) 2.273 3.313 ( 2.814 -0.000 0.000) 2.814 3.569 ( -17.426 0.000 -0.000) 17.426 3.830 ( 0.620 -0.000 0.000) 0.620 3.873 ( -2.478 0.000 -0.000) 2.478 4.074 ( -6.408 0.000 -0.000) 6.408 4.209 ( 2.527 -0.000 0.000) 2.527 4.212 ( -1.393 0.000 -0.000) 1.393 4.442 ( 7.038 -0.000 0.000) 7.038 4.695 ( -2.821 0.000 -0.000) 2.821 4.913 ( 2.334 -0.000 0.000) 2.334 4.952 ( -5.901 0.000 -0.000) 5.901 5.242 ( 1.357 -0.000 0.000) 1.357 5.266 ( -0.034 0.000 -0.000) 0.034 5.475 ( -0.639 0.000 -0.000) 0.639 5.896 ( 3.401 -0.000 0.000) 3.401 6.096 ( -9.539 0.000 -0.000) 9.539 6.218 ( 4.193 -0.000 0.000) 4.193 6.594 ( 0.942 -0.000 0.000) 0.942 6.737 ( 3.357 -0.000 0.000) 3.357 6.787 ( 0.471 -0.000 0.000) 0.471 ======================= Grid point 130 (68/72) ======================= q-point: (-0.37 0.49 -0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -4.623 -0.000 9.119) 10.224 1.264 ( -10.540 -0.000 15.537) 18.775 1.632 ( 6.215 0.000 -5.551) 8.333 1.971 ( -2.051 0.000 -1.282) 2.419 2.008 ( 11.261 -0.000 2.502) 11.536 2.119 ( 1.298 -0.000 3.764) 3.982 2.424 ( 4.174 -0.000 3.585) 5.502 2.715 ( 3.363 0.000 -9.558) 10.132 2.848 ( 0.377 0.000 -1.151) 1.211 2.920 ( -6.857 0.000 -6.217) 9.256 2.948 ( 0.162 0.000 -2.113) 2.119 2.990 ( -0.027 0.000 -0.093) 0.097 3.002 ( -4.875 0.000 -4.578) 6.688 3.229 ( -12.680 -0.000 4.977) 13.622 3.230 ( 0.613 -0.000 8.198) 8.221 3.298 ( 12.235 0.000 -1.179) 12.292 3.307 ( -0.591 -0.000 1.137) 1.281 3.478 ( 5.237 -0.000 0.532) 5.264 3.743 ( -0.294 0.000 -5.219) 5.227 3.846 ( 1.329 0.000 -3.534) 3.776 3.913 ( -6.166 0.000 -1.603) 6.371 4.198 ( -1.660 -0.000 1.398) 2.170 4.346 ( 1.131 -0.000 6.658) 6.754 4.554 ( 3.722 -0.000 -0.211) 3.728 4.673 ( -1.965 -0.000 2.637) 3.289 4.818 ( -4.962 0.000 -0.548) 4.993 4.977 ( 2.824 -0.000 1.548) 3.220 5.270 ( -0.370 0.000 -0.009) 0.370 5.450 ( -1.313 0.000 -0.709) 1.492 5.463 ( 4.184 -0.000 15.871) 16.413 5.874 ( -10.871 -0.000 2.212) 11.094 5.960 ( 2.349 0.000 -0.325) 2.371 6.249 ( 0.847 0.000 -3.296) 3.404 6.576 ( 0.429 0.000 -2.928) 2.959 6.770 ( 2.466 0.000 -2.906) 3.812 6.776 ( 1.873 0.000 -3.482) 3.954 ======================= Grid point 134 (69/72) ======================= q-point: ( 0.63 -0.37 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 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| 1.364 ( -0.000 -0.000 15.097) 15.097 1.471 ( -0.000 -0.000 19.223) 19.223 1.568 ( 0.000 0.000 -3.833) 3.833 1.917 ( 0.000 0.000 -0.958) 0.958 2.144 ( -0.000 -0.000 1.184) 1.184 2.342 ( -0.000 -0.000 3.365) 3.365 2.527 ( 0.000 0.000 -4.365) 4.365 2.547 ( 0.000 0.000 -10.067) 10.067 2.629 ( -0.000 -0.000 1.086) 1.086 2.814 ( 0.000 0.000 -0.522) 0.522 2.878 ( 0.000 0.000 -3.920) 3.920 2.947 ( 0.000 0.000 -2.253) 2.253 2.958 ( -0.000 -0.000 1.398) 1.398 3.274 ( 0.000 0.000 -0.852) 0.852 3.294 ( -0.000 -0.000 9.951) 9.951 3.412 ( -0.000 -0.000 7.431) 7.431 3.413 ( 0.000 0.000 -3.092) 3.092 3.440 ( 0.000 0.000 -10.108) 10.108 3.730 ( -0.000 -0.000 1.839) 1.839 3.755 ( 0.000 0.000 -5.071) 5.071 3.796 ( 0.000 0.000 -1.282) 1.282 4.194 ( 0.000 0.000 -0.175) 0.175 4.474 ( -0.000 -0.000 6.085) 6.085 4.615 ( -0.000 -0.000 2.383) 2.383 4.703 ( -0.000 -0.000 2.846) 2.846 4.765 ( -0.000 -0.000 0.532) 0.532 5.103 ( -0.000 -0.000 7.968) 7.968 5.224 ( 0.000 0.000 -1.737) 1.737 5.399 ( 0.000 0.000 -2.414) 2.414 5.721 ( -0.000 -0.000 0.934) 0.934 5.950 ( -0.000 -0.000 18.191) 18.191 5.963 ( 0.000 0.000 -2.286) 2.286 6.133 ( 0.000 0.000 -8.984) 8.984 6.516 ( 0.000 0.000 -3.726) 3.726 6.721 ( 0.000 0.000 -4.403) 4.403 6.750 ( 0.000 0.000 -1.925) 1.925 ======================= Grid point 155 (70/72) ======================= q-point: (-0.43 0.43 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 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| 1.043 ( -7.555 0.000 -0.000) 7.555 1.047 ( -13.134 0.000 -0.000) 13.134 1.703 ( 10.271 -0.000 0.000) 10.271 1.984 ( -1.666 0.000 -0.000) 1.666 1.984 ( 11.192 -0.000 0.000) 11.192 2.066 ( -1.404 0.000 -0.000) 1.404 2.389 ( 4.343 -0.000 0.000) 4.343 2.838 ( 3.321 -0.000 0.000) 3.321 2.869 ( 4.189 -0.000 0.000) 4.189 2.943 ( -0.994 0.000 -0.000) 0.994 2.999 ( -4.033 0.000 -0.000) 4.033 3.000 ( 0.703 -0.000 0.000) 0.703 3.042 ( -8.411 0.000 -0.000) 8.411 3.129 ( -2.417 0.000 -0.000) 2.417 3.158 ( -16.987 0.000 -0.000) 16.987 3.310 ( 1.824 -0.000 0.000) 1.824 3.313 ( 13.497 -0.000 0.000) 13.497 3.458 ( 5.660 -0.000 0.000) 5.660 3.807 ( -2.465 0.000 -0.000) 2.465 3.890 ( 3.090 -0.000 0.000) 3.090 3.930 ( -6.672 0.000 -0.000) 6.672 4.179 ( -1.429 0.000 -0.000) 1.429 4.268 ( 2.703 -0.000 0.000) 2.703 4.572 ( 4.814 -0.000 0.000) 4.814 4.643 ( -1.835 0.000 -0.000) 1.835 4.825 ( -5.249 0.000 -0.000) 5.249 4.978 ( 3.726 -0.000 0.000) 3.726 5.265 ( -0.012 0.000 -0.000) 0.012 5.269 ( 0.978 -0.000 0.000) 0.978 5.456 ( -0.863 0.000 -0.000) 0.863 5.858 ( -11.805 0.000 -0.000) 11.805 5.962 ( 2.363 -0.000 0.000) 2.363 6.280 ( 1.373 -0.000 0.000) 1.373 6.605 ( 0.219 -0.000 0.000) 0.219 6.799 ( 2.237 -0.000 0.000) 2.237 6.813 ( 1.785 -0.000 0.000) 1.785 ======================= Grid point 159 (71/72) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -0.000 -0.000 12.160) 12.160 1.093 ( -0.000 -0.000 18.276) 18.276 1.692 ( 0.000 0.000 -8.124) 8.124 1.947 ( 0.000 0.000 -1.617) 1.617 2.100 ( -0.000 -0.000 3.153) 3.153 2.285 ( -0.000 -0.000 2.346) 2.346 2.424 ( -0.000 -0.000 6.625) 6.625 2.752 ( 0.000 0.000 -10.800) 10.800 2.791 ( 0.000 0.000 -9.486) 9.486 2.857 ( 0.000 0.000 -3.761) 3.761 2.928 ( 0.000 0.000 -1.378) 1.378 2.933 ( -0.000 -0.000 1.066) 1.066 2.992 ( 0.000 0.000 -1.646) 1.646 3.099 ( -0.000 -0.000 9.691) 9.691 3.241 ( -0.000 -0.000 9.880) 9.880 3.300 ( 0.000 0.000 -2.103) 2.103 3.466 ( 0.000 0.000 -2.404) 2.404 3.538 ( 0.000 0.000 -0.035) 0.035 3.742 ( 0.000 0.000 -2.851) 2.851 3.821 ( 0.000 0.000 -1.161) 1.161 3.865 ( 0.000 0.000 -5.655) 5.655 4.180 ( -0.000 -0.000 1.400) 1.400 4.362 ( -0.000 -0.000 5.205) 5.205 4.598 ( 0.000 0.000 -1.147) 1.147 4.648 ( -0.000 -0.000 2.444) 2.444 4.760 ( 0.000 0.000 -0.016) 0.016 5.016 ( -0.000 -0.000 1.214) 1.214 5.262 ( 0.000 0.000 -1.786) 1.786 5.434 ( 0.000 0.000 -1.254) 1.254 5.549 ( -0.000 -0.000 22.021) 22.021 5.704 ( -0.000 -0.000 0.758) 0.758 5.987 ( 0.000 0.000 -0.371) 0.371 6.254 ( 0.000 0.000 -3.887) 3.887 6.580 ( 0.000 0.000 -2.649) 2.649 6.797 ( 0.000 0.000 -2.475) 2.475 6.801 ( 0.000 0.000 -3.522) 3.522 ======================= Grid point 185 (72/72) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 0.000 0.000 0.000) 0.000 0.959 ( 0.000 0.000 -0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 2.050 ( -0.000 0.000 0.000) 0.000 2.262 ( -0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 -0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.953 ( 0.000 0.000 -0.000) 0.000 3.004 ( 0.000 0.000 0.000) 0.000 3.098 ( -0.000 0.000 0.000) 0.000 3.330 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 -0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.931 ( 0.000 0.000 0.000) 0.000 4.162 ( -0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 -0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 4.762 ( 0.000 0.000 0.000) 0.000 5.036 ( 0.000 0.000 0.000) 0.000 5.264 ( 0.000 0.000 0.000) 0.000 5.280 ( 0.000 0.000 0.000) 0.000 5.446 ( 0.000 0.000 0.000) 0.000 5.696 ( -0.000 0.000 0.000) 0.000 5.988 ( -0.000 0.000 0.000) 0.000 6.290 ( -0.000 0.000 0.000) 0.000 6.607 ( 0.000 0.000 0.000) 0.000 6.824 ( 0.000 0.000 0.000) 0.000 6.838 ( 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 3/12096 10.0 449.595 468.660 664.578 -0.000 -0.000 0.000 3/12096 20.0 69.496 51.939 97.998 -0.000 -0.000 0.000 3/12096 30.0 27.414 17.334 38.268 -0.000 -0.000 0.000 3/12096 40.0 15.853 9.372 22.079 -0.000 -0.000 0.000 3/12096 50.0 10.936 6.292 15.257 -0.000 -0.000 0.000 3/12096 60.0 8.315 4.729 11.661 -0.000 -0.000 0.000 3/12096 70.0 6.713 3.797 9.482 -0.000 -0.000 0.000 3/12096 80.0 5.640 3.182 8.027 -0.000 -0.000 0.000 3/12096 90.0 4.872 2.745 6.985 -0.000 -0.000 0.000 3/12096 100.0 4.295 2.418 6.199 -0.000 -0.000 0.000 3/12096 110.0 3.845 2.164 5.582 -0.000 -0.000 0.000 3/12096 120.0 3.483 1.960 5.084 -0.000 -0.000 0.000 3/12096 130.0 3.187 1.792 4.671 -0.000 -0.000 0.000 3/12096 140.0 2.938 1.652 4.323 -0.000 -0.000 0.000 3/12096 150.0 2.727 1.533 4.025 -0.000 -0.000 0.000 3/12096 160.0 2.544 1.431 3.766 -0.000 -0.000 0.000 3/12096 170.0 2.386 1.342 3.540 -0.000 -0.000 0.000 3/12096 180.0 2.246 1.263 3.340 -0.000 -0.000 0.000 3/12096 190.0 2.122 1.194 3.162 -0.000 -0.000 0.000 3/12096 200.0 2.012 1.131 3.002 -0.000 -0.000 0.000 3/12096 210.0 1.912 1.075 2.857 -0.000 -0.000 0.000 3/12096 220.0 1.822 1.025 2.726 -0.000 -0.000 0.000 3/12096 230.0 1.741 0.979 2.607 -0.000 -0.000 0.000 3/12096 240.0 1.666 0.937 2.498 -0.000 -0.000 0.000 3/12096 250.0 1.598 0.899 2.398 -0.000 -0.000 0.000 3/12096 260.0 1.535 0.863 2.305 -0.000 -0.000 0.000 3/12096 270.0 1.477 0.831 2.219 -0.000 -0.000 0.000 3/12096 280.0 1.423 0.800 2.140 -0.000 -0.000 0.000 3/12096 290.0 1.373 0.772 2.066 -0.000 -0.000 0.000 3/12096 300.0 1.327 0.746 1.997 -0.000 -0.000 0.000 3/12096 310.0 1.283 0.722 1.933 -0.000 -0.000 0.000 3/12096 320.0 1.243 0.699 1.872 -0.000 -0.000 0.000 3/12096 330.0 1.204 0.677 1.815 -0.000 -0.000 0.000 3/12096 340.0 1.169 0.657 1.762 -0.000 -0.000 0.000 3/12096 350.0 1.135 0.638 1.712 -0.000 -0.000 0.000 3/12096 360.0 1.103 0.620 1.664 -0.000 -0.000 0.000 3/12096 370.0 1.073 0.603 1.619 -0.000 -0.000 0.000 3/12096 380.0 1.044 0.587 1.576 -0.000 -0.000 0.000 3/12096 390.0 1.017 0.572 1.536 -0.000 -0.000 0.000 3/12096 400.0 0.992 0.558 1.498 -0.000 -0.000 0.000 3/12096 410.0 0.967 0.544 1.461 -0.000 -0.000 0.000 3/12096 420.0 0.944 0.531 1.426 -0.000 -0.000 0.000 3/12096 430.0 0.922 0.519 1.393 -0.000 -0.000 0.000 3/12096 440.0 0.901 0.507 1.362 -0.000 -0.000 0.000 3/12096 450.0 0.881 0.495 1.331 -0.000 -0.000 0.000 3/12096 460.0 0.861 0.484 1.302 -0.000 -0.000 0.000 3/12096 470.0 0.843 0.474 1.275 -0.000 -0.000 0.000 3/12096 480.0 0.825 0.464 1.248 -0.000 -0.000 0.000 3/12096 490.0 0.808 0.455 1.223 -0.000 -0.000 0.000 3/12096 500.0 0.792 0.446 1.198 -0.000 -0.000 0.000 3/12096 510.0 0.777 0.437 1.175 -0.000 -0.000 0.000 3/12096 520.0 0.762 0.428 1.152 -0.000 -0.000 0.000 3/12096 530.0 0.747 0.420 1.131 -0.000 -0.000 0.000 3/12096 540.0 0.733 0.412 1.110 -0.000 -0.000 0.000 3/12096 550.0 0.720 0.405 1.089 -0.000 -0.000 0.000 3/12096 560.0 0.707 0.398 1.070 -0.000 -0.000 0.000 3/12096 570.0 0.695 0.391 1.051 -0.000 -0.000 0.000 3/12096 580.0 0.683 0.384 1.033 -0.000 -0.000 0.000 3/12096 590.0 0.671 0.377 1.016 -0.000 -0.000 0.000 3/12096 600.0 0.660 0.371 0.999 -0.000 -0.000 0.000 3/12096 610.0 0.649 0.365 0.982 -0.000 -0.000 0.000 3/12096 620.0 0.638 0.359 0.967 -0.000 -0.000 0.000 3/12096 630.0 0.628 0.353 0.951 -0.000 -0.000 0.000 3/12096 640.0 0.618 0.348 0.936 -0.000 -0.000 0.000 3/12096 650.0 0.609 0.342 0.922 -0.000 -0.000 0.000 3/12096 660.0 0.600 0.337 0.908 -0.000 -0.000 0.000 3/12096 670.0 0.591 0.332 0.895 -0.000 -0.000 0.000 3/12096 680.0 0.582 0.327 0.881 -0.000 -0.000 0.000 3/12096 690.0 0.573 0.323 0.869 -0.000 -0.000 0.000 3/12096 700.0 0.565 0.318 0.856 -0.000 -0.000 0.000 3/12096 710.0 0.557 0.313 0.844 -0.000 -0.000 0.000 3/12096 720.0 0.550 0.309 0.832 -0.000 -0.000 0.000 3/12096 730.0 0.542 0.305 0.821 -0.000 -0.000 0.000 3/12096 740.0 0.535 0.301 0.810 -0.000 -0.000 0.000 3/12096 750.0 0.528 0.297 0.799 -0.000 -0.000 0.000 3/12096 760.0 0.521 0.293 0.789 -0.000 -0.000 0.000 3/12096 770.0 0.514 0.289 0.778 -0.000 -0.000 0.000 3/12096 780.0 0.507 0.285 0.769 -0.000 -0.000 0.000 3/12096 790.0 0.501 0.282 0.759 -0.000 -0.000 0.000 3/12096 800.0 0.495 0.278 0.749 -0.000 -0.000 0.000 3/12096 810.0 0.488 0.275 0.740 -0.000 -0.000 0.000 3/12096 820.0 0.482 0.271 0.731 -0.000 -0.000 0.000 3/12096 830.0 0.477 0.268 0.722 -0.000 -0.000 0.000 3/12096 840.0 0.471 0.265 0.714 -0.000 -0.000 0.000 3/12096 850.0 0.465 0.262 0.705 -0.000 -0.000 0.000 3/12096 860.0 0.460 0.259 0.697 -0.000 -0.000 0.000 3/12096 870.0 0.455 0.256 0.689 -0.000 -0.000 0.000 3/12096 880.0 0.450 0.253 0.681 -0.000 -0.000 0.000 3/12096 890.0 0.444 0.250 0.674 -0.000 -0.000 0.000 3/12096 900.0 0.440 0.247 0.666 -0.000 -0.000 0.000 3/12096 910.0 0.435 0.244 0.659 -0.000 -0.000 0.000 3/12096 920.0 0.430 0.242 0.652 -0.000 -0.000 0.000 3/12096 930.0 0.425 0.239 0.645 -0.000 -0.000 0.000 3/12096 940.0 0.421 0.237 0.638 -0.000 -0.000 0.000 3/12096 950.0 0.416 0.234 0.631 -0.000 -0.000 0.000 3/12096 960.0 0.412 0.232 0.625 -0.000 -0.000 0.000 3/12096 970.0 0.408 0.229 0.618 -0.000 -0.000 0.000 3/12096 980.0 0.404 0.227 0.612 -0.000 -0.000 0.000 3/12096 990.0 0.400 0.225 0.606 -0.000 -0.000 0.000 3/12096 1000.0 0.396 0.222 0.600 -0.000 -0.000 0.000 3/12096 Thermal conductivity related properties were written into "kappa-m11336.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:28:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|