----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:00:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mcm (193) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.044436274984277 0.000000000000000 0.000000000000000 b -3.022218137492139 5.234635365692567 0.000000000000000 c 0.000000000000000 0.000000000000000 12.479567019999999 Atomic positions (fractional): *1 K 0.00000000000000 0.31213306988409 0.75000000000000 39.098 2 K 0.31213306988409 0.00000000000000 0.75000000000000 39.098 3 K 0.00000000000000 0.68786693011591 0.25000000000000 39.098 4 K 0.68786693011591 0.68786693011591 0.75000000000000 39.098 *5 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 6 K 0.68786693011591 0.00000000000000 0.25000000000000 39.098 7 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 8 K 0.31213306988409 0.31213306988409 0.25000000000000 39.098 *9 Pb 0.66666666666667 0.33333333333333 0.50000000000000 207.200 10 Pb 0.33333333333333 0.66666666666667 0.50000000000000 207.200 11 Pb 0.66666666666667 0.33333333333333 0.00000000000000 207.200 12 Pb 0.33333333333333 0.66666666666667 0.00000000000000 207.200 *13 O 0.00000000000000 0.38766364060431 0.09999702719669 15.999 14 O 0.61233635939569 0.61233635939569 0.09999702719669 15.999 15 O 0.61233635939569 0.00000000000000 0.90000297280331 15.999 16 O 0.00000000000000 0.61233635939569 0.59999702719669 15.999 17 O 0.38766364060431 0.38766364060431 0.59999702719669 15.999 18 O 0.38766364060431 0.38766364060431 0.90000297280331 15.999 19 O 0.61233635939569 0.61233635939569 0.40000297280331 15.999 20 O 0.00000000000000 0.61233635939569 0.90000297280331 15.999 21 O 0.00000000000000 0.38766364060431 0.40000297280331 15.999 22 O 0.61233635939569 0.00000000000000 0.59999702719669 15.999 23 O 0.38766364060431 0.00000000000000 0.40000297280331 15.999 24 O 0.38766364060431 0.00000000000000 0.09999702719669 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.044436274984277 0.000000000000000 0.000000000000000 b -3.022218137492139 5.234635365692567 0.000000000000000 c 0.000000000000000 0.000000000000000 12.479567019999999 Atomic positions (fractional): *1 K 0.00000000000000 0.31213306988409 0.75000000000000 39.098 > 1 2 K 0.31213306988409 0.00000000000000 0.75000000000000 39.098 > 2 3 K 0.00000000000000 0.68786693011591 0.25000000000000 39.098 > 3 4 K 0.68786693011591 0.68786693011591 0.75000000000000 39.098 > 4 *5 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 5 6 K 0.68786693011591 0.00000000000000 0.25000000000000 39.098 > 6 7 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 7 8 K 0.31213306988409 0.31213306988409 0.25000000000000 39.098 > 8 *9 Pb 0.66666666666667 0.33333333333333 0.50000000000000 207.200 > 9 10 Pb 0.33333333333333 0.66666666666667 0.50000000000000 207.200 > 10 11 Pb 0.66666666666667 0.33333333333333 0.00000000000000 207.200 > 11 12 Pb 0.33333333333333 0.66666666666667 0.00000000000000 207.200 > 12 *13 O 0.00000000000000 0.38766364060431 0.09999702719669 15.999 > 13 14 O 0.61233635939569 0.61233635939569 0.09999702719669 15.999 > 14 15 O 0.61233635939569 0.00000000000000 0.90000297280331 15.999 > 15 16 O 0.00000000000000 0.61233635939569 0.59999702719669 15.999 > 16 17 O 0.38766364060431 0.38766364060431 0.59999702719669 15.999 > 17 18 O 0.38766364060431 0.38766364060431 0.90000297280331 15.999 > 18 19 O 0.61233635939569 0.61233635939569 0.40000297280331 15.999 > 19 20 O 0.00000000000000 0.61233635939569 0.90000297280331 15.999 > 20 21 O 0.00000000000000 0.38766364060431 0.40000297280331 15.999 > 21 22 O 0.61233635939569 0.00000000000000 0.59999702719669 15.999 > 22 23 O 0.38766364060431 0.00000000000000 0.40000297280331 15.999 > 23 24 O 0.38766364060431 0.00000000000000 0.09999702719669 15.999 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.088872549968555 0.000000000000000 0.000000000000000 b -6.044436274984278 10.469270731385134 0.000000000000000 c 0.000000000000000 0.000000000000000 12.479567019999999 Atomic positions (fractional): *1 K 0.00000000000000 0.15606653494205 0.75000000000000 39.098 > 1 2 K 0.50000000000000 0.15606653494205 0.75000000000000 39.098 > 1 3 K 0.00000000000000 0.65606653494205 0.75000000000000 39.098 > 1 4 K 0.50000000000000 0.65606653494205 0.75000000000000 39.098 > 1 5 K 0.15606653494205 0.00000000000000 0.75000000000000 39.098 > 2 6 K 0.65606653494205 0.00000000000000 0.75000000000000 39.098 > 2 7 K 0.15606653494205 0.50000000000000 0.75000000000000 39.098 > 2 8 K 0.65606653494205 0.50000000000000 0.75000000000000 39.098 > 2 9 K 0.00000000000000 0.34393346505795 0.25000000000000 39.098 > 3 10 K 0.50000000000000 0.34393346505795 0.25000000000000 39.098 > 3 11 K 0.00000000000000 0.84393346505795 0.25000000000000 39.098 > 3 12 K 0.50000000000000 0.84393346505795 0.25000000000000 39.098 > 3 13 K 0.34393346505795 0.34393346505795 0.75000000000000 39.098 > 4 14 K 0.84393346505795 0.34393346505795 0.75000000000000 39.098 > 4 15 K 0.34393346505795 0.84393346505795 0.75000000000000 39.098 > 4 16 K 0.84393346505795 0.84393346505795 0.75000000000000 39.098 > 4 *17 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 5 18 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 5 19 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 5 20 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 5 21 K 0.34393346505795 0.00000000000000 0.25000000000000 39.098 > 6 22 K 0.84393346505795 0.00000000000000 0.25000000000000 39.098 > 6 23 K 0.34393346505795 0.50000000000000 0.25000000000000 39.098 > 6 24 K 0.84393346505795 0.50000000000000 0.25000000000000 39.098 > 6 25 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 7 26 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 7 27 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 7 28 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 7 29 K 0.15606653494205 0.15606653494205 0.25000000000000 39.098 > 8 30 K 0.65606653494205 0.15606653494205 0.25000000000000 39.098 > 8 31 K 0.15606653494205 0.65606653494205 0.25000000000000 39.098 > 8 32 K 0.65606653494205 0.65606653494205 0.25000000000000 39.098 > 8 *33 Pb 0.33333333333333 0.16666666666667 0.50000000000000 207.200 > 9 34 Pb 0.83333333333333 0.16666666666667 0.50000000000000 207.200 > 9 35 Pb 0.33333333333333 0.66666666666667 0.50000000000000 207.200 > 9 36 Pb 0.83333333333333 0.66666666666667 0.50000000000000 207.200 > 9 37 Pb 0.16666666666667 0.33333333333333 0.50000000000000 207.200 > 10 38 Pb 0.66666666666667 0.33333333333333 0.50000000000000 207.200 > 10 39 Pb 0.16666666666667 0.83333333333333 0.50000000000000 207.200 > 10 40 Pb 0.66666666666667 0.83333333333333 0.50000000000000 207.200 > 10 41 Pb 0.33333333333333 0.16666666666667 0.00000000000000 207.200 > 11 42 Pb 0.83333333333333 0.16666666666667 0.00000000000000 207.200 > 11 43 Pb 0.33333333333333 0.66666666666667 0.00000000000000 207.200 > 11 44 Pb 0.83333333333333 0.66666666666667 0.00000000000000 207.200 > 11 45 Pb 0.16666666666667 0.33333333333333 0.00000000000000 207.200 > 12 46 Pb 0.66666666666667 0.33333333333333 0.00000000000000 207.200 > 12 47 Pb 0.16666666666667 0.83333333333333 0.00000000000000 207.200 > 12 48 Pb 0.66666666666667 0.83333333333333 0.00000000000000 207.200 > 12 *49 O 0.00000000000000 0.19383182030215 0.09999702719669 15.999 > 13 50 O 0.50000000000000 0.19383182030215 0.09999702719669 15.999 > 13 51 O 0.00000000000000 0.69383182030215 0.09999702719669 15.999 > 13 52 O 0.50000000000000 0.69383182030215 0.09999702719669 15.999 > 13 53 O 0.30616817969785 0.30616817969785 0.09999702719669 15.999 > 14 54 O 0.80616817969785 0.30616817969785 0.09999702719669 15.999 > 14 55 O 0.30616817969785 0.80616817969785 0.09999702719669 15.999 > 14 56 O 0.80616817969785 0.80616817969785 0.09999702719669 15.999 > 14 57 O 0.30616817969785 0.00000000000000 0.90000297280331 15.999 > 15 58 O 0.80616817969785 0.00000000000000 0.90000297280331 15.999 > 15 59 O 0.30616817969785 0.50000000000000 0.90000297280331 15.999 > 15 60 O 0.80616817969785 0.50000000000000 0.90000297280331 15.999 > 15 61 O 0.00000000000000 0.30616817969785 0.59999702719669 15.999 > 16 62 O 0.50000000000000 0.30616817969785 0.59999702719669 15.999 > 16 63 O 0.00000000000000 0.80616817969785 0.59999702719669 15.999 > 16 64 O 0.50000000000000 0.80616817969785 0.59999702719669 15.999 > 16 65 O 0.19383182030215 0.19383182030215 0.59999702719669 15.999 > 17 66 O 0.69383182030215 0.19383182030215 0.59999702719669 15.999 > 17 67 O 0.19383182030215 0.69383182030215 0.59999702719669 15.999 > 17 68 O 0.69383182030215 0.69383182030215 0.59999702719669 15.999 > 17 69 O 0.19383182030215 0.19383182030215 0.90000297280331 15.999 > 18 70 O 0.69383182030215 0.19383182030215 0.90000297280331 15.999 > 18 71 O 0.19383182030215 0.69383182030215 0.90000297280331 15.999 > 18 72 O 0.69383182030215 0.69383182030215 0.90000297280331 15.999 > 18 73 O 0.30616817969785 0.30616817969785 0.40000297280331 15.999 > 19 74 O 0.80616817969785 0.30616817969785 0.40000297280331 15.999 > 19 75 O 0.30616817969785 0.80616817969785 0.40000297280331 15.999 > 19 76 O 0.80616817969785 0.80616817969785 0.40000297280331 15.999 > 19 77 O 0.00000000000000 0.30616817969785 0.90000297280331 15.999 > 20 78 O 0.50000000000000 0.30616817969785 0.90000297280331 15.999 > 20 79 O 0.00000000000000 0.80616817969785 0.90000297280331 15.999 > 20 80 O 0.50000000000000 0.80616817969785 0.90000297280331 15.999 > 20 81 O 0.00000000000000 0.19383182030215 0.40000297280331 15.999 > 21 82 O 0.50000000000000 0.19383182030215 0.40000297280331 15.999 > 21 83 O 0.00000000000000 0.69383182030215 0.40000297280331 15.999 > 21 84 O 0.50000000000000 0.69383182030215 0.40000297280331 15.999 > 21 85 O 0.30616817969785 0.00000000000000 0.59999702719669 15.999 > 22 86 O 0.80616817969785 0.00000000000000 0.59999702719669 15.999 > 22 87 O 0.30616817969785 0.50000000000000 0.59999702719669 15.999 > 22 88 O 0.80616817969785 0.50000000000000 0.59999702719669 15.999 > 22 89 O 0.19383182030215 0.00000000000000 0.40000297280331 15.999 > 23 90 O 0.69383182030215 0.00000000000000 0.40000297280331 15.999 > 23 91 O 0.19383182030215 0.50000000000000 0.40000297280331 15.999 > 23 92 O 0.69383182030215 0.50000000000000 0.40000297280331 15.999 > 23 93 O 0.19383182030215 0.00000000000000 0.09999702719669 15.999 > 24 94 O 0.69383182030215 0.00000000000000 0.09999702719669 15.999 > 24 95 O 0.19383182030215 0.50000000000000 0.09999702719669 15.999 > 24 96 O 0.69383182030215 0.50000000000000 0.09999702719669 15.999 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8339794 0.0000000 0.0000000 0.0000000 4.8339794 0.0000000 0.0000000 0.0000000 3.8210663 -------------------------- Born effective charges -------------------------- 1 K 1.0771176 0.0855181 0.0000000 0.0855181 0.9783698 0.0000000 0.0000000 -0.0000000 1.7222200 2 K 0.9289959 0.0000000 0.0000000 -0.0000000 1.1264915 0.0000000 0.0000000 -0.0000000 1.7222200 3 K 1.0771176 0.0855181 0.0000000 0.0855181 0.9783698 0.0000000 0.0000000 -0.0000000 1.7222200 4 K 1.0771176 -0.0855181 0.0000000 -0.0855181 0.9783698 0.0000000 0.0000000 -0.0000000 1.7222200 5 K 1.2874968 0.0000000 0.0000000 -0.0000000 1.2874968 0.0000000 0.0000000 -0.0000000 0.7012788 6 K 0.9289959 0.0000000 0.0000000 -0.0000000 1.1264915 0.0000000 0.0000000 -0.0000000 1.7222200 7 K 1.2874968 0.0000000 0.0000000 -0.0000000 1.2874968 0.0000000 0.0000000 -0.0000000 0.7012788 8 K 1.0771176 -0.0855181 0.0000000 -0.0855181 0.9783698 0.0000000 0.0000000 -0.0000000 1.7222200 9 Pb 4.4974712 0.0000000 0.0000000 -0.0000000 4.4974712 0.0000000 0.0000000 -0.0000000 2.1826084 10 Pb 4.4974712 0.0000000 0.0000000 -0.0000000 4.4974712 0.0000000 0.0000000 -0.0000000 2.1826084 11 Pb 4.4974712 0.0000000 0.0000000 -0.0000000 4.4974712 0.0000000 0.0000000 -0.0000000 2.1826084 12 Pb 4.4974712 0.0000000 0.0000000 -0.0000000 4.4974712 0.0000000 0.0000000 -0.0000000 2.1826084 13 O -2.5055747 -0.4814459 -0.0251957 -0.4814459 -1.9496488 0.0436403 -0.1001476 0.1734608 -1.7055259 14 O -2.5055747 0.4814459 -0.0251957 0.4814459 -1.9496488 -0.0436403 -0.1001476 -0.1734608 -1.7055259 15 O -1.6716859 -0.0000000 0.0503915 -0.0000000 -2.7835376 0.0000000 0.2002953 -0.0000000 -1.7055259 16 O -2.5055747 -0.4814459 0.0251957 -0.4814459 -1.9496488 -0.0436403 0.1001476 -0.1734608 -1.7055259 17 O -2.5055747 0.4814459 0.0251957 0.4814459 -1.9496488 0.0436403 0.1001476 0.1734608 -1.7055259 18 O -2.5055747 0.4814459 -0.0251957 0.4814459 -1.9496488 -0.0436403 -0.1001476 -0.1734608 -1.7055259 19 O -2.5055747 0.4814459 0.0251957 0.4814459 -1.9496488 0.0436403 0.1001476 0.1734608 -1.7055259 20 O -2.5055747 -0.4814459 -0.0251957 -0.4814459 -1.9496488 0.0436403 -0.1001476 0.1734608 -1.7055259 21 O -2.5055747 -0.4814459 0.0251957 -0.4814459 -1.9496488 -0.0436403 0.1001476 -0.1734608 -1.7055259 22 O -1.6716859 -0.0000000 -0.0503915 -0.0000000 -2.7835376 0.0000000 -0.2002953 0.0000000 -1.7055259 23 O -1.6716859 -0.0000000 -0.0503915 -0.0000000 -2.7835376 0.0000000 -0.2002953 0.0000000 -1.7055259 24 O -1.6716859 -0.0000000 0.0503915 -0.0000000 -2.7835376 0.0000000 0.2002953 -0.0000000 -1.7055259 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 511 Number of blocks in projector: 296 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 246 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 87 Use standard eigh solver. Tree of FC basis block matrices: - (511, 499), data: False |-- (87, 83), data: True |-- (178, 176), data: True |-- (246, 240), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 160 - Time: 0.352 Solver_block: 160 / 160 - Time: 0.237 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.600 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 511 Number of blocks in projector: 296 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 246 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 87 Use standard eigh solver. Tree of FC basis block matrices: - (511, 499), data: False |-- (87, 83), data: True |-- (178, 176), data: True |-- (246, 240), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:00:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:00:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mcm (193) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.044436274984277 0.000000000000000 0.000000000000000 b -3.022218137492139 5.234635365692567 0.000000000000000 c 0.000000000000000 0.000000000000000 12.479567019999999 Atomic positions (fractional): 1 K 0.00000000000000 0.31213306988409 0.75000000000000 39.098 2 K 0.31213306988409 0.00000000000000 0.75000000000000 39.098 3 K 0.00000000000000 0.68786693011591 0.25000000000000 39.098 4 K 0.68786693011591 0.68786693011591 0.75000000000000 39.098 5 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 6 K 0.68786693011591 0.00000000000000 0.25000000000000 39.098 7 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 8 K 0.31213306988409 0.31213306988409 0.25000000000000 39.098 9 Pb 0.66666666666667 0.33333333333333 0.50000000000000 207.200 10 Pb 0.33333333333333 0.66666666666667 0.50000000000000 207.200 11 Pb 0.66666666666667 0.33333333333333 0.00000000000000 207.200 12 Pb 0.33333333333333 0.66666666666667 0.00000000000000 207.200 13 O 0.00000000000000 0.38766364060431 0.09999702719669 15.999 14 O 0.61233635939569 0.61233635939569 0.09999702719669 15.999 15 O 0.61233635939569 0.00000000000000 0.90000297280331 15.999 16 O 0.00000000000000 0.61233635939569 0.59999702719669 15.999 17 O 0.38766364060431 0.38766364060431 0.59999702719669 15.999 18 O 0.38766364060431 0.38766364060431 0.90000297280331 15.999 19 O 0.61233635939569 0.61233635939569 0.40000297280331 15.999 20 O 0.00000000000000 0.61233635939569 0.90000297280331 15.999 21 O 0.00000000000000 0.38766364060431 0.40000297280331 15.999 22 O 0.61233635939569 0.00000000000000 0.59999702719669 15.999 23 O 0.38766364060431 0.00000000000000 0.40000297280331 15.999 24 O 0.38766364060431 0.00000000000000 0.09999702719669 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.088872549968555 0.000000000000000 0.000000000000000 b -6.044436274984278 10.469270731385134 0.000000000000000 c 0.000000000000000 0.000000000000000 12.479567019999999 Atomic positions (fractional): 1 K 0.00000000000000 0.15606653494205 0.75000000000000 39.098 > 1 2 K 0.50000000000000 0.15606653494205 0.75000000000000 39.098 > 1 3 K 0.00000000000000 0.65606653494205 0.75000000000000 39.098 > 1 4 K 0.50000000000000 0.65606653494205 0.75000000000000 39.098 > 1 5 K 0.15606653494205 0.00000000000000 0.75000000000000 39.098 > 5 6 K 0.65606653494205 0.00000000000000 0.75000000000000 39.098 > 5 7 K 0.15606653494205 0.50000000000000 0.75000000000000 39.098 > 5 8 K 0.65606653494205 0.50000000000000 0.75000000000000 39.098 > 5 9 K 0.00000000000000 0.34393346505795 0.25000000000000 39.098 > 9 10 K 0.50000000000000 0.34393346505795 0.25000000000000 39.098 > 9 11 K 0.00000000000000 0.84393346505795 0.25000000000000 39.098 > 9 12 K 0.50000000000000 0.84393346505795 0.25000000000000 39.098 > 9 13 K 0.34393346505795 0.34393346505795 0.75000000000000 39.098 > 13 14 K 0.84393346505795 0.34393346505795 0.75000000000000 39.098 > 13 15 K 0.34393346505795 0.84393346505795 0.75000000000000 39.098 > 13 16 K 0.84393346505795 0.84393346505795 0.75000000000000 39.098 > 13 17 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 17 18 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 17 19 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 17 20 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 17 21 K 0.34393346505795 0.00000000000000 0.25000000000000 39.098 > 21 22 K 0.84393346505795 0.00000000000000 0.25000000000000 39.098 > 21 23 K 0.34393346505795 0.50000000000000 0.25000000000000 39.098 > 21 24 K 0.84393346505795 0.50000000000000 0.25000000000000 39.098 > 21 25 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 25 26 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 25 27 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 25 28 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 25 29 K 0.15606653494205 0.15606653494205 0.25000000000000 39.098 > 29 30 K 0.65606653494205 0.15606653494205 0.25000000000000 39.098 > 29 31 K 0.15606653494205 0.65606653494205 0.25000000000000 39.098 > 29 32 K 0.65606653494205 0.65606653494205 0.25000000000000 39.098 > 29 33 Pb 0.33333333333333 0.16666666666667 0.50000000000000 207.200 > 33 34 Pb 0.83333333333333 0.16666666666667 0.50000000000000 207.200 > 33 35 Pb 0.33333333333333 0.66666666666667 0.50000000000000 207.200 > 33 36 Pb 0.83333333333333 0.66666666666667 0.50000000000000 207.200 > 33 37 Pb 0.16666666666667 0.33333333333333 0.50000000000000 207.200 > 37 38 Pb 0.66666666666667 0.33333333333333 0.50000000000000 207.200 > 37 39 Pb 0.16666666666667 0.83333333333333 0.50000000000000 207.200 > 37 40 Pb 0.66666666666667 0.83333333333333 0.50000000000000 207.200 > 37 41 Pb 0.33333333333333 0.16666666666667 0.00000000000000 207.200 > 41 42 Pb 0.83333333333333 0.16666666666667 0.00000000000000 207.200 > 41 43 Pb 0.33333333333333 0.66666666666667 0.00000000000000 207.200 > 41 44 Pb 0.83333333333333 0.66666666666667 0.00000000000000 207.200 > 41 45 Pb 0.16666666666667 0.33333333333333 0.00000000000000 207.200 > 45 46 Pb 0.66666666666667 0.33333333333333 0.00000000000000 207.200 > 45 47 Pb 0.16666666666667 0.83333333333333 0.00000000000000 207.200 > 45 48 Pb 0.66666666666667 0.83333333333333 0.00000000000000 207.200 > 45 49 O 0.00000000000000 0.19383182030215 0.09999702719669 15.999 > 49 50 O 0.50000000000000 0.19383182030215 0.09999702719669 15.999 > 49 51 O 0.00000000000000 0.69383182030215 0.09999702719669 15.999 > 49 52 O 0.50000000000000 0.69383182030215 0.09999702719669 15.999 > 49 53 O 0.30616817969785 0.30616817969785 0.09999702719669 15.999 > 53 54 O 0.80616817969785 0.30616817969785 0.09999702719669 15.999 > 53 55 O 0.30616817969785 0.80616817969785 0.09999702719669 15.999 > 53 56 O 0.80616817969785 0.80616817969785 0.09999702719669 15.999 > 53 57 O 0.30616817969785 0.00000000000000 0.90000297280331 15.999 > 57 58 O 0.80616817969785 0.00000000000000 0.90000297280331 15.999 > 57 59 O 0.30616817969785 0.50000000000000 0.90000297280331 15.999 > 57 60 O 0.80616817969785 0.50000000000000 0.90000297280331 15.999 > 57 61 O 0.00000000000000 0.30616817969785 0.59999702719669 15.999 > 61 62 O 0.50000000000000 0.30616817969785 0.59999702719669 15.999 > 61 63 O 0.00000000000000 0.80616817969785 0.59999702719669 15.999 > 61 64 O 0.50000000000000 0.80616817969785 0.59999702719669 15.999 > 61 65 O 0.19383182030215 0.19383182030215 0.59999702719669 15.999 > 65 66 O 0.69383182030215 0.19383182030215 0.59999702719669 15.999 > 65 67 O 0.19383182030215 0.69383182030215 0.59999702719669 15.999 > 65 68 O 0.69383182030215 0.69383182030215 0.59999702719669 15.999 > 65 69 O 0.19383182030215 0.19383182030215 0.90000297280331 15.999 > 69 70 O 0.69383182030215 0.19383182030215 0.90000297280331 15.999 > 69 71 O 0.19383182030215 0.69383182030215 0.90000297280331 15.999 > 69 72 O 0.69383182030215 0.69383182030215 0.90000297280331 15.999 > 69 73 O 0.30616817969785 0.30616817969785 0.40000297280331 15.999 > 73 74 O 0.80616817969785 0.30616817969785 0.40000297280331 15.999 > 73 75 O 0.30616817969785 0.80616817969785 0.40000297280331 15.999 > 73 76 O 0.80616817969785 0.80616817969785 0.40000297280331 15.999 > 73 77 O 0.00000000000000 0.30616817969785 0.90000297280331 15.999 > 77 78 O 0.50000000000000 0.30616817969785 0.90000297280331 15.999 > 77 79 O 0.00000000000000 0.80616817969785 0.90000297280331 15.999 > 77 80 O 0.50000000000000 0.80616817969785 0.90000297280331 15.999 > 77 81 O 0.00000000000000 0.19383182030215 0.40000297280331 15.999 > 81 82 O 0.50000000000000 0.19383182030215 0.40000297280331 15.999 > 81 83 O 0.00000000000000 0.69383182030215 0.40000297280331 15.999 > 81 84 O 0.50000000000000 0.69383182030215 0.40000297280331 15.999 > 81 85 O 0.30616817969785 0.00000000000000 0.59999702719669 15.999 > 85 86 O 0.80616817969785 0.00000000000000 0.59999702719669 15.999 > 85 87 O 0.30616817969785 0.50000000000000 0.59999702719669 15.999 > 85 88 O 0.80616817969785 0.50000000000000 0.59999702719669 15.999 > 85 89 O 0.19383182030215 0.00000000000000 0.40000297280331 15.999 > 89 90 O 0.69383182030215 0.00000000000000 0.40000297280331 15.999 > 89 91 O 0.19383182030215 0.50000000000000 0.40000297280331 15.999 > 89 92 O 0.69383182030215 0.50000000000000 0.40000297280331 15.999 > 89 93 O 0.19383182030215 0.00000000000000 0.09999702719669 15.999 > 93 94 O 0.69383182030215 0.00000000000000 0.09999702719669 15.999 > 93 95 O 0.19383182030215 0.50000000000000 0.09999702719669 15.999 > 93 96 O 0.69383182030215 0.50000000000000 0.09999702719669 15.999 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8339794 0.0000000 0.0000000 0.0000000 4.8339794 0.0000000 0.0000000 0.0000000 3.8210663 -------------------------- Born effective charges -------------------------- 1 K 1.0771176 0.0855181 0.0000000 0.0855181 0.9783698 0.0000000 0.0000000 -0.0000000 1.7222200 2 K 0.9289959 0.0000000 0.0000000 -0.0000000 1.1264915 0.0000000 0.0000000 -0.0000000 1.7222200 3 K 1.0771176 0.0855181 0.0000000 0.0855181 0.9783698 0.0000000 0.0000000 -0.0000000 1.7222200 4 K 1.0771176 -0.0855181 0.0000000 -0.0855181 0.9783698 0.0000000 0.0000000 -0.0000000 1.7222200 5 K 1.2874968 0.0000000 0.0000000 -0.0000000 1.2874968 0.0000000 0.0000000 -0.0000000 0.7012788 6 K 0.9289959 0.0000000 0.0000000 -0.0000000 1.1264915 0.0000000 0.0000000 -0.0000000 1.7222200 7 K 1.2874968 0.0000000 0.0000000 -0.0000000 1.2874968 0.0000000 0.0000000 -0.0000000 0.7012788 8 K 1.0771176 -0.0855181 0.0000000 -0.0855181 0.9783698 0.0000000 0.0000000 -0.0000000 1.7222200 9 Pb 4.4974712 0.0000000 0.0000000 -0.0000000 4.4974712 0.0000000 0.0000000 -0.0000000 2.1826084 10 Pb 4.4974712 0.0000000 0.0000000 -0.0000000 4.4974712 0.0000000 0.0000000 -0.0000000 2.1826084 11 Pb 4.4974712 0.0000000 0.0000000 -0.0000000 4.4974712 0.0000000 0.0000000 -0.0000000 2.1826084 12 Pb 4.4974712 0.0000000 0.0000000 -0.0000000 4.4974712 0.0000000 0.0000000 -0.0000000 2.1826084 13 O -2.5055747 -0.4814459 -0.0251957 -0.4814459 -1.9496488 0.0436403 -0.1001476 0.1734608 -1.7055259 14 O -2.5055747 0.4814459 -0.0251957 0.4814459 -1.9496488 -0.0436403 -0.1001476 -0.1734608 -1.7055259 15 O -1.6716859 -0.0000000 0.0503915 -0.0000000 -2.7835376 0.0000000 0.2002953 -0.0000000 -1.7055259 16 O -2.5055747 -0.4814459 0.0251957 -0.4814459 -1.9496488 -0.0436403 0.1001476 -0.1734608 -1.7055259 17 O -2.5055747 0.4814459 0.0251957 0.4814459 -1.9496488 0.0436403 0.1001476 0.1734608 -1.7055259 18 O -2.5055747 0.4814459 -0.0251957 0.4814459 -1.9496488 -0.0436403 -0.1001476 -0.1734608 -1.7055259 19 O -2.5055747 0.4814459 0.0251957 0.4814459 -1.9496488 0.0436403 0.1001476 0.1734608 -1.7055259 20 O -2.5055747 -0.4814459 -0.0251957 -0.4814459 -1.9496488 0.0436403 -0.1001476 0.1734608 -1.7055259 21 O -2.5055747 -0.4814459 0.0251957 -0.4814459 -1.9496488 -0.0436403 0.1001476 -0.1734608 -1.7055259 22 O -1.6716859 -0.0000000 -0.0503915 -0.0000000 -2.7835376 0.0000000 -0.2002953 0.0000000 -1.7055259 23 O -1.6716859 -0.0000000 -0.0503915 -0.0000000 -2.7835376 0.0000000 -0.2002953 0.0000000 -1.7055259 24 O -1.6716859 -0.0000000 0.0503915 -0.0000000 -2.7835376 0.0000000 0.2002953 -0.0000000 -1.7055259 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000007 (yxy) -0.00000007 (yxy) -0.00000007 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000004 (xz) 0.00000004 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:00:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:00:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mcm (193) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.044436274984277 0.000000000000000 0.000000000000000 b -3.022218137492139 5.234635365692567 0.000000000000000 c 0.000000000000000 0.000000000000000 12.479567019999999 Atomic positions (fractional): 1 K 0.00000000000000 0.31213306988409 0.75000000000000 39.098 2 K 0.31213306988409 0.00000000000000 0.75000000000000 39.098 3 K 0.00000000000000 0.68786693011591 0.25000000000000 39.098 4 K 0.68786693011591 0.68786693011591 0.75000000000000 39.098 5 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 6 K 0.68786693011591 0.00000000000000 0.25000000000000 39.098 7 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 8 K 0.31213306988409 0.31213306988409 0.25000000000000 39.098 9 Pb 0.66666666666667 0.33333333333333 0.50000000000000 207.200 10 Pb 0.33333333333333 0.66666666666667 0.50000000000000 207.200 11 Pb 0.66666666666667 0.33333333333333 0.00000000000000 207.200 12 Pb 0.33333333333333 0.66666666666667 0.00000000000000 207.200 13 O 0.00000000000000 0.38766364060431 0.09999702719669 15.999 14 O 0.61233635939569 0.61233635939569 0.09999702719669 15.999 15 O 0.61233635939569 0.00000000000000 0.90000297280331 15.999 16 O 0.00000000000000 0.61233635939569 0.59999702719669 15.999 17 O 0.38766364060431 0.38766364060431 0.59999702719669 15.999 18 O 0.38766364060431 0.38766364060431 0.90000297280331 15.999 19 O 0.61233635939569 0.61233635939569 0.40000297280331 15.999 20 O 0.00000000000000 0.61233635939569 0.90000297280331 15.999 21 O 0.00000000000000 0.38766364060431 0.40000297280331 15.999 22 O 0.61233635939569 0.00000000000000 0.59999702719669 15.999 23 O 0.38766364060431 0.00000000000000 0.40000297280331 15.999 24 O 0.38766364060431 0.00000000000000 0.09999702719669 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.088872549968555 0.000000000000000 0.000000000000000 b -6.044436274984278 10.469270731385134 0.000000000000000 c 0.000000000000000 0.000000000000000 12.479567019999999 Atomic positions (fractional): 1 K 0.00000000000000 0.15606653494205 0.75000000000000 39.098 > 1 2 K 0.50000000000000 0.15606653494205 0.75000000000000 39.098 > 1 3 K 0.00000000000000 0.65606653494205 0.75000000000000 39.098 > 1 4 K 0.50000000000000 0.65606653494205 0.75000000000000 39.098 > 1 5 K 0.15606653494205 0.00000000000000 0.75000000000000 39.098 > 5 6 K 0.65606653494205 0.00000000000000 0.75000000000000 39.098 > 5 7 K 0.15606653494205 0.50000000000000 0.75000000000000 39.098 > 5 8 K 0.65606653494205 0.50000000000000 0.75000000000000 39.098 > 5 9 K 0.00000000000000 0.34393346505795 0.25000000000000 39.098 > 9 10 K 0.50000000000000 0.34393346505795 0.25000000000000 39.098 > 9 11 K 0.00000000000000 0.84393346505795 0.25000000000000 39.098 > 9 12 K 0.50000000000000 0.84393346505795 0.25000000000000 39.098 > 9 13 K 0.34393346505795 0.34393346505795 0.75000000000000 39.098 > 13 14 K 0.84393346505795 0.34393346505795 0.75000000000000 39.098 > 13 15 K 0.34393346505795 0.84393346505795 0.75000000000000 39.098 > 13 16 K 0.84393346505795 0.84393346505795 0.75000000000000 39.098 > 13 17 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 17 18 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 17 19 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 17 20 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 17 21 K 0.34393346505795 0.00000000000000 0.25000000000000 39.098 > 21 22 K 0.84393346505795 0.00000000000000 0.25000000000000 39.098 > 21 23 K 0.34393346505795 0.50000000000000 0.25000000000000 39.098 > 21 24 K 0.84393346505795 0.50000000000000 0.25000000000000 39.098 > 21 25 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 25 26 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 25 27 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 25 28 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 25 29 K 0.15606653494205 0.15606653494205 0.25000000000000 39.098 > 29 30 K 0.65606653494205 0.15606653494205 0.25000000000000 39.098 > 29 31 K 0.15606653494205 0.65606653494205 0.25000000000000 39.098 > 29 32 K 0.65606653494205 0.65606653494205 0.25000000000000 39.098 > 29 33 Pb 0.33333333333333 0.16666666666667 0.50000000000000 207.200 > 33 34 Pb 0.83333333333333 0.16666666666667 0.50000000000000 207.200 > 33 35 Pb 0.33333333333333 0.66666666666667 0.50000000000000 207.200 > 33 36 Pb 0.83333333333333 0.66666666666667 0.50000000000000 207.200 > 33 37 Pb 0.16666666666667 0.33333333333333 0.50000000000000 207.200 > 37 38 Pb 0.66666666666667 0.33333333333333 0.50000000000000 207.200 > 37 39 Pb 0.16666666666667 0.83333333333333 0.50000000000000 207.200 > 37 40 Pb 0.66666666666667 0.83333333333333 0.50000000000000 207.200 > 37 41 Pb 0.33333333333333 0.16666666666667 0.00000000000000 207.200 > 41 42 Pb 0.83333333333333 0.16666666666667 0.00000000000000 207.200 > 41 43 Pb 0.33333333333333 0.66666666666667 0.00000000000000 207.200 > 41 44 Pb 0.83333333333333 0.66666666666667 0.00000000000000 207.200 > 41 45 Pb 0.16666666666667 0.33333333333333 0.00000000000000 207.200 > 45 46 Pb 0.66666666666667 0.33333333333333 0.00000000000000 207.200 > 45 47 Pb 0.16666666666667 0.83333333333333 0.00000000000000 207.200 > 45 48 Pb 0.66666666666667 0.83333333333333 0.00000000000000 207.200 > 45 49 O 0.00000000000000 0.19383182030215 0.09999702719669 15.999 > 49 50 O 0.50000000000000 0.19383182030215 0.09999702719669 15.999 > 49 51 O 0.00000000000000 0.69383182030215 0.09999702719669 15.999 > 49 52 O 0.50000000000000 0.69383182030215 0.09999702719669 15.999 > 49 53 O 0.30616817969785 0.30616817969785 0.09999702719669 15.999 > 53 54 O 0.80616817969785 0.30616817969785 0.09999702719669 15.999 > 53 55 O 0.30616817969785 0.80616817969785 0.09999702719669 15.999 > 53 56 O 0.80616817969785 0.80616817969785 0.09999702719669 15.999 > 53 57 O 0.30616817969785 0.00000000000000 0.90000297280331 15.999 > 57 58 O 0.80616817969785 0.00000000000000 0.90000297280331 15.999 > 57 59 O 0.30616817969785 0.50000000000000 0.90000297280331 15.999 > 57 60 O 0.80616817969785 0.50000000000000 0.90000297280331 15.999 > 57 61 O 0.00000000000000 0.30616817969785 0.59999702719669 15.999 > 61 62 O 0.50000000000000 0.30616817969785 0.59999702719669 15.999 > 61 63 O 0.00000000000000 0.80616817969785 0.59999702719669 15.999 > 61 64 O 0.50000000000000 0.80616817969785 0.59999702719669 15.999 > 61 65 O 0.19383182030215 0.19383182030215 0.59999702719669 15.999 > 65 66 O 0.69383182030215 0.19383182030215 0.59999702719669 15.999 > 65 67 O 0.19383182030215 0.69383182030215 0.59999702719669 15.999 > 65 68 O 0.69383182030215 0.69383182030215 0.59999702719669 15.999 > 65 69 O 0.19383182030215 0.19383182030215 0.90000297280331 15.999 > 69 70 O 0.69383182030215 0.19383182030215 0.90000297280331 15.999 > 69 71 O 0.19383182030215 0.69383182030215 0.90000297280331 15.999 > 69 72 O 0.69383182030215 0.69383182030215 0.90000297280331 15.999 > 69 73 O 0.30616817969785 0.30616817969785 0.40000297280331 15.999 > 73 74 O 0.80616817969785 0.30616817969785 0.40000297280331 15.999 > 73 75 O 0.30616817969785 0.80616817969785 0.40000297280331 15.999 > 73 76 O 0.80616817969785 0.80616817969785 0.40000297280331 15.999 > 73 77 O 0.00000000000000 0.30616817969785 0.90000297280331 15.999 > 77 78 O 0.50000000000000 0.30616817969785 0.90000297280331 15.999 > 77 79 O 0.00000000000000 0.80616817969785 0.90000297280331 15.999 > 77 80 O 0.50000000000000 0.80616817969785 0.90000297280331 15.999 > 77 81 O 0.00000000000000 0.19383182030215 0.40000297280331 15.999 > 81 82 O 0.50000000000000 0.19383182030215 0.40000297280331 15.999 > 81 83 O 0.00000000000000 0.69383182030215 0.40000297280331 15.999 > 81 84 O 0.50000000000000 0.69383182030215 0.40000297280331 15.999 > 81 85 O 0.30616817969785 0.00000000000000 0.59999702719669 15.999 > 85 86 O 0.80616817969785 0.00000000000000 0.59999702719669 15.999 > 85 87 O 0.30616817969785 0.50000000000000 0.59999702719669 15.999 > 85 88 O 0.80616817969785 0.50000000000000 0.59999702719669 15.999 > 85 89 O 0.19383182030215 0.00000000000000 0.40000297280331 15.999 > 89 90 O 0.69383182030215 0.00000000000000 0.40000297280331 15.999 > 89 91 O 0.19383182030215 0.50000000000000 0.40000297280331 15.999 > 89 92 O 0.69383182030215 0.50000000000000 0.40000297280331 15.999 > 89 93 O 0.19383182030215 0.00000000000000 0.09999702719669 15.999 > 93 94 O 0.69383182030215 0.00000000000000 0.09999702719669 15.999 > 93 95 O 0.19383182030215 0.50000000000000 0.09999702719669 15.999 > 93 96 O 0.69383182030215 0.50000000000000 0.09999702719669 15.999 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8339794 0.0000000 0.0000000 0.0000000 4.8339794 0.0000000 0.0000000 0.0000000 3.8210663 -------------------------- Born effective charges -------------------------- 1 K 1.0771176 0.0855181 0.0000000 0.0855181 0.9783698 0.0000000 0.0000000 -0.0000000 1.7222200 2 K 0.9289959 0.0000000 0.0000000 -0.0000000 1.1264915 0.0000000 0.0000000 -0.0000000 1.7222200 3 K 1.0771176 0.0855181 0.0000000 0.0855181 0.9783698 0.0000000 0.0000000 -0.0000000 1.7222200 4 K 1.0771176 -0.0855181 0.0000000 -0.0855181 0.9783698 0.0000000 0.0000000 -0.0000000 1.7222200 5 K 1.2874968 0.0000000 0.0000000 -0.0000000 1.2874968 0.0000000 0.0000000 -0.0000000 0.7012788 6 K 0.9289959 0.0000000 0.0000000 -0.0000000 1.1264915 0.0000000 0.0000000 -0.0000000 1.7222200 7 K 1.2874968 0.0000000 0.0000000 -0.0000000 1.2874968 0.0000000 0.0000000 -0.0000000 0.7012788 8 K 1.0771176 -0.0855181 0.0000000 -0.0855181 0.9783698 0.0000000 0.0000000 -0.0000000 1.7222200 9 Pb 4.4974712 0.0000000 0.0000000 -0.0000000 4.4974712 0.0000000 0.0000000 -0.0000000 2.1826084 10 Pb 4.4974712 0.0000000 0.0000000 -0.0000000 4.4974712 0.0000000 0.0000000 -0.0000000 2.1826084 11 Pb 4.4974712 0.0000000 0.0000000 -0.0000000 4.4974712 0.0000000 0.0000000 -0.0000000 2.1826084 12 Pb 4.4974712 0.0000000 0.0000000 -0.0000000 4.4974712 0.0000000 0.0000000 -0.0000000 2.1826084 13 O -2.5055747 -0.4814459 -0.0251957 -0.4814459 -1.9496488 0.0436403 -0.1001476 0.1734608 -1.7055259 14 O -2.5055747 0.4814459 -0.0251957 0.4814459 -1.9496488 -0.0436403 -0.1001476 -0.1734608 -1.7055259 15 O -1.6716859 -0.0000000 0.0503915 -0.0000000 -2.7835376 0.0000000 0.2002953 -0.0000000 -1.7055259 16 O -2.5055747 -0.4814459 0.0251957 -0.4814459 -1.9496488 -0.0436403 0.1001476 -0.1734608 -1.7055259 17 O -2.5055747 0.4814459 0.0251957 0.4814459 -1.9496488 0.0436403 0.1001476 0.1734608 -1.7055259 18 O -2.5055747 0.4814459 -0.0251957 0.4814459 -1.9496488 -0.0436403 -0.1001476 -0.1734608 -1.7055259 19 O -2.5055747 0.4814459 0.0251957 0.4814459 -1.9496488 0.0436403 0.1001476 0.1734608 -1.7055259 20 O -2.5055747 -0.4814459 -0.0251957 -0.4814459 -1.9496488 0.0436403 -0.1001476 0.1734608 -1.7055259 21 O -2.5055747 -0.4814459 0.0251957 -0.4814459 -1.9496488 -0.0436403 0.1001476 -0.1734608 -1.7055259 22 O -1.6716859 -0.0000000 -0.0503915 -0.0000000 -2.7835376 0.0000000 -0.2002953 0.0000000 -1.7055259 23 O -1.6716859 -0.0000000 -0.0503915 -0.0000000 -2.7835376 0.0000000 -0.2002953 0.0000000 -1.7055259 24 O -1.6716859 -0.0000000 0.0503915 -0.0000000 -2.7835376 0.0000000 0.2002953 -0.0000000 -1.7055259 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (yxy) -0.00000007 (yxy) -0.00000007 (yyx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 4 ] 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: 0.57, Number of G-points: 309, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.033 ( 0.000 0.000 0.000) 0.000 1.033 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.869 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.816 ( 0.000 0.000 0.000) 0.000 4.816 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 5.331 ( 0.000 0.000 0.000) 0.000 5.393 ( 0.000 0.000 0.000) 0.000 5.398 ( 0.000 0.000 0.000) 0.000 5.570 ( 0.000 0.000 0.000) 0.000 5.570 ( 0.000 0.000 0.000) 0.000 5.756 ( 0.000 0.000 0.000) 0.000 5.879 ( 0.000 0.000 0.000) 0.000 5.879 ( 0.000 0.000 0.000) 0.000 7.603 ( 0.000 0.000 0.000) 0.000 7.603 ( 0.000 0.000 0.000) 0.000 7.824 ( 0.000 0.000 0.000) 0.000 7.824 ( 0.000 0.000 0.000) 0.000 8.224 ( 0.000 0.000 0.000) 0.000 8.224 ( 0.000 0.000 0.000) 0.000 8.336 ( 0.000 0.000 0.000) 0.000 8.336 ( 0.000 0.000 0.000) 0.000 8.634 ( 0.000 0.000 0.000) 0.000 8.674 ( 0.000 0.000 0.000) 0.000 9.009 ( 0.000 0.000 0.000) 0.000 9.009 ( 0.000 0.000 0.000) 0.000 9.260 ( 0.000 0.000 0.000) 0.000 9.260 ( 0.000 0.000 0.000) 0.000 9.415 ( 0.000 0.000 0.000) 0.000 9.563 ( 0.000 0.000 0.000) 0.000 9.563 ( 0.000 0.000 0.000) 0.000 9.656 ( 0.000 0.000 0.000) 0.000 9.656 ( 0.000 0.000 0.000) 0.000 9.667 ( 0.000 0.000 0.000) 0.000 10.605 ( 0.000 0.000 0.000) 0.000 10.631 ( 0.000 0.000 0.000) 0.000 10.631 ( 0.000 0.000 0.000) 0.000 10.992 ( 0.000 0.000 0.000) 0.000 10.992 ( 0.000 0.000 0.000) 0.000 11.193 ( 0.000 0.000 0.000) 0.000 11.225 ( 0.000 0.000 0.000) 0.000 12.618 ( 0.000 0.000 0.000) 0.000 12.618 ( 0.000 0.000 0.000) 0.000 12.775 ( 0.000 0.000 0.000) 0.000 12.775 ( 0.000 0.000 0.000) 0.000 13.053 ( 0.000 0.000 0.000) 0.000 13.076 ( 0.000 0.000 0.000) 0.000 13.549 ( 0.000 0.000 0.000) 0.000 13.813 ( 0.000 0.000 0.000) 0.000 13.933 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 13.722 7.922 0.000) 15.845 0.484 ( 22.200 12.817 0.000) 25.635 0.915 ( 40.693 23.494 0.000) 46.988 1.138 ( 9.081 5.243 0.000) 10.486 1.323 ( 22.687 13.098 0.000) 26.196 2.350 ( -2.867 -1.655 0.000) 3.311 2.633 ( 1.732 1.000 0.000) 2.000 2.638 ( -1.734 -1.001 0.000) 2.003 2.678 ( 5.340 3.083 0.000) 6.166 2.834 ( -3.201 -1.848 0.000) 3.696 2.967 ( 0.057 0.033 0.000) 0.066 3.073 ( 0.719 0.415 0.000) 0.830 3.077 ( 6.908 3.988 0.000) 7.977 3.656 ( -3.059 -1.766 0.000) 3.532 3.815 ( -1.681 -0.970 0.000) 1.941 3.831 ( -0.264 -0.152 0.000) 0.305 3.852 ( -9.941 -5.740 0.000) 11.479 3.964 ( -12.118 -6.996 0.000) 13.993 4.186 ( 1.091 0.630 0.000) 1.260 4.186 ( 0.968 0.559 0.000) 1.118 4.335 ( 1.296 0.748 0.000) 1.497 4.347 ( 4.596 2.654 0.000) 5.307 4.502 ( -1.817 -1.049 0.000) 2.098 4.593 ( 6.159 3.556 0.000) 7.112 4.663 ( -13.923 -8.039 0.000) 16.077 4.732 ( -6.795 -3.923 0.000) 7.846 4.894 ( -9.094 -5.251 0.000) 10.501 4.907 ( -5.031 -2.905 0.000) 5.810 5.181 ( -11.693 -6.751 0.000) 13.502 5.307 ( -4.554 -2.629 0.000) 5.259 5.332 ( -1.138 -0.657 0.000) 1.314 5.653 ( 6.745 3.894 0.000) 7.788 5.694 ( 6.527 3.768 0.000) 7.537 5.704 ( -4.562 -2.634 0.000) 5.268 5.928 ( 4.499 2.598 0.000) 5.195 5.944 ( 3.549 2.049 0.000) 4.098 7.597 ( 0.156 0.090 0.000) 0.180 7.663 ( 5.231 3.020 0.000) 6.040 7.837 ( 1.147 0.662 0.000) 1.325 7.897 ( 6.025 3.478 0.000) 6.957 8.267 ( 3.086 1.782 0.000) 3.564 8.372 ( 2.693 1.555 0.000) 3.110 8.646 ( 31.361 18.106 0.000) 36.212 8.650 ( 2.087 1.205 0.000) 2.410 8.692 ( 2.219 1.281 0.000) 2.563 8.979 ( -2.118 -1.223 0.000) 2.445 9.022 ( 1.299 0.750 0.000) 1.500 9.283 ( 2.642 1.525 0.000) 3.051 9.303 ( 3.605 2.081 0.000) 4.163 9.365 ( -3.682 -2.126 0.000) 4.252 9.431 ( -7.078 -4.086 0.000) 8.173 9.468 ( -3.719 -2.147 0.000) 4.294 9.640 ( -1.517 -0.876 0.000) 1.752 9.811 ( 8.698 5.022 0.000) 10.044 9.835 ( 11.112 6.416 0.000) 12.831 10.514 ( -9.608 -5.547 0.000) 11.095 10.597 ( -0.660 -0.381 0.000) 0.762 10.703 ( 6.092 3.517 0.000) 7.035 10.740 ( -16.368 -9.450 0.000) 18.900 11.001 ( 5.819 3.359 0.000) 6.719 11.229 ( 2.379 1.373 0.000) 2.747 11.391 ( 8.696 5.021 0.000) 10.041 12.595 ( -2.006 -1.158 0.000) 2.316 12.618 ( 0.002 0.001 0.000) 0.003 12.737 ( -2.760 -1.593 0.000) 3.187 12.751 ( -2.336 -1.349 0.000) 2.698 13.084 ( 2.633 1.520 0.000) 3.040 13.130 ( 4.170 2.407 0.000) 4.815 13.283 ( -0.588 -0.340 0.000) 0.679 13.469 ( -6.708 -3.873 0.000) 7.746 13.784 ( -2.539 -1.466 0.000) 2.932 13.885 ( -4.113 -2.374 0.000) 4.749 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 16.736 9.663 0.000) 19.325 0.980 ( 22.689 13.099 0.000) 26.199 1.404 ( 14.321 8.268 0.000) 16.536 1.776 ( 36.825 21.261 0.000) 42.522 1.891 ( 26.849 15.501 0.000) 31.002 2.278 ( -3.193 -1.844 0.000) 3.687 2.585 ( -2.999 -1.732 0.000) 3.463 2.686 ( 2.923 1.687 0.000) 3.375 2.727 ( -6.552 -3.783 0.000) 7.565 2.799 ( 3.732 2.155 0.000) 4.309 2.997 ( 3.914 2.259 0.000) 4.519 3.099 ( 1.618 0.934 0.000) 1.869 3.277 ( 10.469 6.044 0.000) 12.089 3.575 ( -6.271 -3.621 0.000) 7.241 3.606 ( -11.760 -6.790 0.000) 13.579 3.706 ( -8.290 -4.786 0.000) 9.572 3.765 ( -2.754 -1.590 0.000) 3.180 3.827 ( 0.003 0.002 0.000) 0.004 4.176 ( -8.144 -4.702 0.000) 9.404 4.209 ( 0.293 0.169 0.000) 0.339 4.254 ( -8.050 -4.648 0.000) 9.295 4.278 ( -12.944 -7.473 0.000) 14.947 4.437 ( 2.173 1.254 0.000) 2.509 4.446 ( -7.412 -4.280 0.000) 8.559 4.562 ( -7.350 -4.244 0.000) 8.487 4.600 ( -5.351 -3.089 0.000) 6.179 4.656 ( -6.824 -3.940 0.000) 7.879 4.889 ( 3.811 2.200 0.000) 4.400 4.981 ( -6.751 -3.897 0.000) 7.795 5.268 ( -3.767 -2.175 0.000) 4.350 5.269 ( 0.434 0.251 0.000) 0.501 5.564 ( -7.917 -4.571 0.000) 9.141 5.816 ( 4.342 2.507 0.000) 5.014 5.828 ( 8.406 4.853 0.000) 9.707 5.971 ( -1.726 -0.996 0.000) 1.993 6.066 ( 7.432 4.291 0.000) 8.581 7.615 ( 1.358 0.784 0.000) 1.568 7.821 ( 8.938 5.160 0.000) 10.321 7.873 ( 2.068 1.194 0.000) 2.387 8.061 ( 8.361 4.828 0.000) 9.655 8.308 ( 0.035 0.020 0.000) 0.041 8.411 ( 0.070 0.041 0.000) 0.081 8.750 ( 6.276 3.623 0.000) 7.246 8.804 ( 7.873 4.546 0.000) 9.091 8.905 ( -2.808 -1.621 0.000) 3.242 9.079 ( 4.332 2.501 0.000) 5.002 9.120 ( 3.691 2.131 0.000) 4.262 9.259 ( -7.405 -4.275 0.000) 8.550 9.306 ( -2.093 -1.208 0.000) 2.417 9.402 ( 4.997 2.885 0.000) 5.770 9.431 ( 0.321 0.185 0.000) 0.370 9.462 ( 5.146 2.971 0.000) 5.942 9.801 ( 27.106 15.650 0.000) 31.299 9.989 ( 7.090 4.093 0.000) 8.187 10.096 ( 11.592 6.693 0.000) 13.385 10.249 ( -13.625 -7.867 0.000) 15.733 10.357 ( -17.095 -9.870 0.000) 19.740 10.583 ( -0.367 -0.212 0.000) 0.424 10.878 ( 9.502 5.486 0.000) 10.971 11.166 ( 8.486 4.900 0.000) 9.799 11.263 ( 0.226 0.131 0.000) 0.261 11.543 ( 5.029 2.904 0.000) 5.807 12.535 ( -3.411 -1.970 0.000) 3.939 12.619 ( 0.011 0.006 0.000) 0.013 12.662 ( -5.922 -3.419 0.000) 6.839 12.682 ( -1.790 -1.033 0.000) 2.066 13.157 ( 3.691 2.131 0.000) 4.262 13.228 ( 2.965 1.712 0.000) 3.424 13.262 ( -0.018 -0.010 0.000) 0.020 13.294 ( -8.117 -4.687 0.000) 9.373 13.710 ( -3.911 -2.258 0.000) 4.515 13.766 ( -6.212 -3.586 0.000) 7.173 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 17.656 10.194 0.000) 20.387 1.474 ( 21.611 12.477 0.000) 24.955 1.737 ( 15.161 8.753 0.000) 17.506 2.223 ( -1.622 -0.936 0.000) 1.873 2.455 ( 23.560 13.602 0.000) 27.204 2.508 ( 28.034 16.186 0.000) 32.371 2.514 ( -3.187 -1.840 0.000) 3.680 2.547 ( -9.591 -5.537 0.000) 11.075 2.756 ( 3.682 2.126 0.000) 4.252 2.820 ( -0.636 -0.367 0.000) 0.735 3.110 ( 1.990 1.149 0.000) 2.297 3.139 ( 1.753 1.012 0.000) 2.024 3.353 ( -10.175 -5.874 0.000) 11.749 3.377 ( -5.977 -3.451 0.000) 6.902 3.491 ( 6.840 3.949 0.000) 7.899 3.643 ( -0.489 -0.282 0.000) 0.565 3.692 ( -4.030 -2.326 0.000) 4.653 3.761 ( -19.318 -11.153 0.000) 22.307 3.835 ( 0.713 0.412 0.000) 0.824 4.033 ( -9.571 -5.526 0.000) 11.052 4.150 ( -6.055 -3.496 0.000) 6.992 4.207 ( -10.248 -5.916 0.000) 11.833 4.227 ( -0.636 -0.367 0.000) 0.734 4.360 ( -7.947 -4.588 0.000) 9.176 4.475 ( 0.208 0.120 0.000) 0.240 4.515 ( -2.311 -1.334 0.000) 2.668 4.625 ( 0.787 0.454 0.000) 0.908 4.865 ( -3.895 -2.249 0.000) 4.497 4.974 ( 2.778 1.604 0.000) 3.208 5.215 ( -0.287 -0.166 0.000) 0.331 5.299 ( 1.978 1.142 0.000) 2.284 5.369 ( -9.327 -5.385 0.000) 10.770 5.863 ( -7.813 -4.511 0.000) 9.022 5.880 ( 1.470 0.849 0.000) 1.697 6.002 ( 6.956 4.016 0.000) 8.033 6.231 ( 7.095 4.096 0.000) 8.192 7.653 ( 1.952 1.127 0.000) 2.254 7.926 ( 2.599 1.501 0.000) 3.001 8.051 ( 11.750 6.784 0.000) 13.567 8.257 ( 9.102 5.255 0.000) 10.510 8.283 ( -1.687 -0.974 0.000) 1.947 8.383 ( -1.767 -1.020 0.000) 2.040 8.837 ( -3.249 -1.876 0.000) 3.751 8.856 ( 2.293 1.324 0.000) 2.648 8.980 ( 6.136 3.542 0.000) 7.085 9.093 ( -7.204 -4.159 0.000) 8.318 9.125 ( -0.463 -0.267 0.000) 0.534 9.216 ( 6.898 3.982 0.000) 7.965 9.301 ( 1.158 0.669 0.000) 1.337 9.458 ( -2.008 -1.159 0.000) 2.319 9.468 ( 2.025 1.169 0.000) 2.339 9.509 ( 4.443 2.565 0.000) 5.131 9.948 ( -12.655 -7.306 0.000) 14.612 9.980 ( -12.786 -7.382 0.000) 14.764 10.113 ( 4.134 2.387 0.000) 4.774 10.378 ( 10.934 6.313 0.000) 12.626 10.477 ( 25.959 14.987 0.000) 29.975 10.596 ( 1.932 1.115 0.000) 2.230 11.128 ( 13.778 7.955 0.000) 15.909 11.228 ( -3.365 -1.943 0.000) 3.886 11.349 ( 7.598 4.387 0.000) 8.773 11.621 ( 2.424 1.399 0.000) 2.799 12.445 ( -4.725 -2.728 0.000) 5.456 12.485 ( -9.863 -5.695 0.000) 11.389 12.619 ( 0.022 0.013 0.000) 0.026 12.673 ( 1.212 0.700 0.000) 1.400 13.146 ( -4.910 -2.835 0.000) 5.669 13.176 ( -4.631 -2.674 0.000) 5.348 13.236 ( 3.286 1.897 0.000) 3.794 13.347 ( 4.381 2.530 0.000) 5.059 13.625 ( -3.508 -2.025 0.000) 4.051 13.629 ( -5.877 -3.393 0.000) 6.786 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 14.541 8.395 0.000) 16.791 1.902 ( 15.970 9.220 0.000) 18.441 2.035 ( 10.823 6.249 0.000) 12.498 2.205 ( -0.091 -0.053 0.000) 0.105 2.320 ( -10.207 -5.893 0.000) 11.786 2.458 ( -1.712 -0.988 0.000) 1.977 2.760 ( 0.744 0.429 0.000) 0.859 2.802 ( -0.695 -0.401 0.000) 0.803 2.898 ( 15.512 8.956 0.000) 17.911 2.980 ( -9.109 -5.259 0.000) 10.518 2.981 ( 5.233 3.021 0.000) 6.042 3.164 ( 0.409 0.236 0.000) 0.473 3.247 ( 5.928 3.423 0.000) 6.845 3.415 ( 4.545 2.624 0.000) 5.248 3.424 ( -9.570 -5.525 0.000) 11.051 3.533 ( -1.044 -0.603 0.000) 1.205 3.580 ( -6.389 -3.689 0.000) 7.377 3.632 ( -0.676 -0.390 0.000) 0.781 3.855 ( 0.959 0.554 0.000) 1.107 3.897 ( -6.088 -3.515 0.000) 7.030 4.000 ( -5.989 -3.458 0.000) 6.915 4.064 ( -0.978 -0.564 0.000) 1.129 4.197 ( -5.580 -3.222 0.000) 6.444 4.206 ( -1.050 -0.606 0.000) 1.213 4.448 ( -3.340 -1.929 0.000) 3.857 4.529 ( 3.450 1.992 0.000) 3.984 4.660 ( 2.403 1.387 0.000) 2.775 4.805 ( -1.671 -0.965 0.000) 1.930 5.011 ( 0.904 0.522 0.000) 1.044 5.175 ( -7.580 -4.377 0.000) 8.753 5.242 ( 1.815 1.048 0.000) 2.096 5.351 ( 2.860 1.651 0.000) 3.303 5.650 ( -10.521 -6.074 0.000) 12.149 5.891 ( -0.150 -0.087 0.000) 0.173 6.123 ( 3.850 2.223 0.000) 4.445 6.362 ( 4.376 2.526 0.000) 5.053 7.694 ( 1.588 0.917 0.000) 1.833 7.980 ( 2.084 1.203 0.000) 2.407 8.231 ( -0.491 -0.283 0.000) 0.567 8.313 ( -1.897 -1.095 0.000) 2.191 8.351 ( 12.862 7.426 0.000) 14.851 8.504 ( 10.987 6.343 0.000) 12.686 8.769 ( -2.611 -1.507 0.000) 3.015 8.834 ( -4.656 -2.688 0.000) 5.376 8.958 ( -4.593 -2.652 0.000) 5.303 9.007 ( -4.403 -2.542 0.000) 5.084 9.133 ( 1.064 0.614 0.000) 1.228 9.300 ( -0.092 -0.053 0.000) 0.107 9.339 ( 1.845 1.065 0.000) 2.131 9.408 ( -2.285 -1.319 0.000) 2.638 9.444 ( -3.551 -2.050 0.000) 4.100 9.596 ( 3.589 2.072 0.000) 4.144 9.745 ( -5.138 -2.966 0.000) 5.932 9.862 ( 1.538 0.888 0.000) 1.775 10.174 ( 1.487 0.859 0.000) 1.717 10.579 ( 6.601 3.811 0.000) 7.622 10.678 ( 5.280 3.049 0.000) 6.097 10.849 ( 8.928 5.155 0.000) 10.310 11.121 ( -5.925 -3.421 0.000) 6.842 11.476 ( 15.581 8.996 0.000) 17.991 11.483 ( 4.245 2.451 0.000) 4.902 11.671 ( 2.455 1.417 0.000) 2.835 12.259 ( -9.530 -5.502 0.000) 11.004 12.328 ( -5.669 -3.273 0.000) 6.546 12.619 ( 0.021 0.012 0.000) 0.024 12.738 ( 4.481 2.587 0.000) 5.174 13.049 ( -6.546 -3.779 0.000) 7.559 13.074 ( -1.906 -1.100 0.000) 2.201 13.297 ( 2.109 1.218 0.000) 2.436 13.430 ( 3.051 1.762 0.000) 3.524 13.520 ( -3.766 -2.174 0.000) 4.348 13.561 ( -2.326 -1.343 0.000) 2.686 ======================= Grid point 5 (6/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.975 ( -0.000 -0.000 0.000) 0.000 3.067 ( -0.000 -0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.393 ( -0.000 -0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.622 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.929 ( 0.000 0.000 0.000) 0.000 4.078 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.192 ( 0.000 0.000 0.000) 0.000 4.404 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.266 ( 0.000 0.000 0.000) 0.000 5.435 ( -0.000 -0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 6.166 ( 0.000 0.000 0.000) 0.000 6.412 ( 0.000 0.000 0.000) 0.000 7.713 ( 0.000 0.000 0.000) 0.000 8.006 ( 0.000 0.000 0.000) 0.000 8.219 ( 0.000 0.000 0.000) 0.000 8.289 ( 0.000 0.000 0.000) 0.000 8.641 ( -0.000 -0.000 0.000) 0.000 8.644 ( 0.000 0.000 0.000) 0.000 8.703 ( 0.000 0.000 0.000) 0.000 8.738 ( 0.000 0.000 0.000) 0.000 8.868 ( 0.000 0.000 0.000) 0.000 8.905 ( 0.000 0.000 0.000) 0.000 9.151 ( 0.000 0.000 0.000) 0.000 9.280 ( 0.000 0.000 0.000) 0.000 9.363 ( 0.000 0.000 0.000) 0.000 9.377 ( 0.000 0.000 0.000) 0.000 9.402 ( -0.000 -0.000 0.000) 0.000 9.657 ( 0.000 0.000 0.000) 0.000 9.683 ( -0.000 -0.000 0.000) 0.000 9.902 ( 0.000 0.000 0.000) 0.000 10.188 ( 0.000 0.000 0.000) 0.000 10.653 ( 0.000 0.000 0.000) 0.000 10.767 ( 0.000 0.000 0.000) 0.000 10.939 ( 0.000 0.000 0.000) 0.000 11.026 ( 0.000 0.000 0.000) 0.000 11.530 ( 0.000 0.000 0.000) 0.000 11.680 ( 0.000 0.000 0.000) 0.000 11.711 ( 0.000 0.000 0.000) 0.000 12.134 ( 0.000 0.000 0.000) 0.000 12.243 ( 0.000 0.000 0.000) 0.000 12.620 ( 0.000 0.000 0.000) 0.000 12.828 ( 0.000 0.000 0.000) 0.000 12.935 ( -0.000 -0.000 0.000) 0.000 13.054 ( 0.000 0.000 0.000) 0.000 13.323 ( 0.000 0.000 0.000) 0.000 13.471 ( 0.000 0.000 0.000) 0.000 13.475 ( 0.000 0.000 0.000) 0.000 13.528 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/42) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 9.339 16.176 0.000) 18.678 0.839 ( 12.783 22.141 0.000) 25.567 1.319 ( 7.576 13.122 0.000) 15.152 1.557 ( 22.064 38.216 0.000) 44.128 1.733 ( 15.486 26.822 0.000) 30.971 2.298 ( -1.886 -3.267 0.000) 3.773 2.601 ( -1.579 -2.735 0.000) 3.158 2.664 ( 1.295 2.243 0.000) 2.590 2.765 ( -3.137 -5.434 0.000) 6.274 2.791 ( 4.432 7.676 0.000) 8.864 2.963 ( -0.252 -0.437 0.000) 0.505 3.089 ( 0.763 1.322 0.000) 1.526 3.210 ( 5.381 9.321 0.000) 10.763 3.625 ( -0.354 -0.613 0.000) 0.708 3.675 ( -6.698 -11.601 0.000) 13.395 3.752 ( -7.810 -13.527 0.000) 15.619 3.780 ( -1.489 -2.579 0.000) 2.978 3.828 ( -0.095 -0.164 0.000) 0.190 4.179 ( -1.299 -2.250 0.000) 2.598 4.217 ( 1.232 2.134 0.000) 2.465 4.326 ( -2.721 -4.713 0.000) 5.442 4.395 ( -0.283 -0.490 0.000) 0.566 4.452 ( -0.256 -0.443 0.000) 0.511 4.458 ( -10.664 -18.471 0.000) 21.329 4.509 ( -5.955 -10.315 0.000) 11.911 4.672 ( -9.071 -15.712 0.000) 18.142 4.683 ( 1.881 3.259 0.000) 3.763 4.881 ( 0.326 0.565 0.000) 0.652 5.056 ( -3.175 -5.499 0.000) 6.350 5.168 ( -3.047 -5.278 0.000) 6.094 5.397 ( 1.326 2.297 0.000) 2.652 5.609 ( -4.082 -7.071 0.000) 8.165 5.753 ( 3.788 6.561 0.000) 7.576 5.807 ( 3.682 6.377 0.000) 7.363 5.970 ( 1.700 2.945 0.000) 3.400 6.014 ( 1.628 2.819 0.000) 3.256 7.558 ( -1.005 -1.740 0.000) 2.009 7.811 ( -0.376 -0.651 0.000) 0.752 7.816 ( 5.746 9.952 0.000) 11.492 8.054 ( 5.322 9.218 0.000) 10.644 8.369 ( 4.052 7.018 0.000) 8.104 8.459 ( 3.674 6.364 0.000) 7.348 8.635 ( 0.661 1.145 0.000) 1.322 8.716 ( 1.390 2.408 0.000) 2.781 8.931 ( -1.891 -3.275 0.000) 3.781 9.055 ( 1.841 3.188 0.000) 3.681 9.092 ( 7.079 12.261 0.000) 14.158 9.304 ( -2.422 -4.195 0.000) 4.844 9.341 ( -3.363 -5.825 0.000) 6.726 9.360 ( 2.279 3.948 0.000) 4.559 9.408 ( -0.636 -1.101 0.000) 1.271 9.419 ( 7.535 13.050 0.000) 15.069 9.683 ( 7.483 12.960 0.000) 14.965 9.980 ( 5.624 9.741 0.000) 11.248 9.997 ( 6.228 10.788 0.000) 12.457 10.329 ( -7.527 -13.036 0.000) 15.053 10.459 ( -10.390 -17.996 0.000) 20.780 10.582 ( -0.493 -0.853 0.000) 0.985 10.827 ( 5.190 8.990 0.000) 10.381 11.119 ( 4.853 8.406 0.000) 9.706 11.259 ( 0.593 1.027 0.000) 1.186 11.511 ( 3.467 6.005 0.000) 6.933 12.553 ( -1.790 -3.100 0.000) 3.579 12.619 ( 0.023 0.040 0.000) 0.046 12.692 ( -2.619 -4.536 0.000) 5.238 12.699 ( -1.342 -2.325 0.000) 2.685 13.136 ( 2.069 3.584 0.000) 4.138 13.208 ( 2.983 5.167 0.000) 5.966 13.226 ( -3.433 -5.946 0.000) 6.865 13.374 ( -2.711 -4.696 0.000) 5.423 13.733 ( -2.119 -3.669 0.000) 4.237 13.802 ( -3.410 -5.906 0.000) 6.820 ======================= Grid point 13 (8/42) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 13.269 15.811 0.000) 20.641 1.289 ( 17.357 18.506 0.000) 25.372 1.613 ( 11.914 13.187 0.000) 17.772 2.217 ( 6.364 5.563 0.000) 8.452 2.262 ( 18.819 21.449 0.000) 28.535 2.292 ( 15.837 20.077 0.000) 25.571 2.538 ( -2.448 -3.002 0.000) 3.874 2.626 ( -6.576 -6.711 0.000) 9.396 2.714 ( 2.438 1.242 0.000) 2.736 2.878 ( -3.533 4.891 0.000) 6.033 3.012 ( 8.172 -0.788 0.000) 8.210 3.124 ( 1.539 1.666 0.000) 2.268 3.395 ( 5.824 5.725 0.000) 8.167 3.443 ( -8.281 -9.386 0.000) 12.516 3.480 ( -8.996 -8.392 0.000) 12.302 3.656 ( 1.135 2.045 0.000) 2.339 3.716 ( -2.713 -3.879 0.000) 4.734 3.822 ( -0.834 -1.223 0.000) 1.480 3.979 ( -16.774 -10.568 0.000) 19.826 4.117 ( -4.152 -13.620 0.000) 14.239 4.135 ( -10.004 -8.693 0.000) 13.253 4.267 ( 0.594 3.297 0.000) 3.350 4.295 ( -9.074 -10.032 0.000) 13.527 4.357 ( -1.882 -9.688 0.000) 9.869 4.425 ( 2.285 -3.805 0.000) 4.439 4.510 ( 0.113 0.170 0.000) 0.204 4.701 ( -2.671 3.777 0.000) 4.626 4.938 ( 3.017 2.212 0.000) 3.741 4.953 ( -5.713 -0.887 0.000) 5.781 5.124 ( 2.447 -4.061 0.000) 4.741 5.413 ( -3.350 6.356 0.000) 7.185 5.447 ( -6.822 -7.209 0.000) 9.925 5.871 ( 2.578 3.897 0.000) 4.673 5.924 ( 5.505 3.777 0.000) 6.677 5.958 ( -6.437 0.395 0.000) 6.449 6.102 ( 8.692 -1.517 0.000) 8.823 7.553 ( 3.558 -3.898 0.000) 5.278 7.823 ( 3.860 -3.260 0.000) 5.053 8.006 ( 5.906 9.759 0.000) 11.407 8.215 ( 4.694 6.947 0.000) 8.384 8.435 ( -7.265 12.659 0.000) 14.596 8.532 ( -6.054 12.366 0.000) 13.769 8.745 ( 10.872 -1.851 0.000) 11.028 8.843 ( 11.471 0.252 0.000) 11.474 8.859 ( -2.566 -3.520 0.000) 4.356 9.136 ( -0.820 -0.255 0.000) 0.858 9.145 ( 4.261 3.266 0.000) 5.369 9.178 ( -7.552 -4.100 0.000) 8.593 9.253 ( 0.279 -5.963 0.000) 5.970 9.444 ( 3.379 2.349 0.000) 4.115 9.457 ( 3.514 4.915 0.000) 6.042 9.510 ( -0.216 2.323 0.000) 2.333 10.048 ( -10.544 -12.557 0.000) 16.397 10.081 ( -9.622 -11.787 0.000) 15.215 10.136 ( -0.777 7.789 0.000) 7.828 10.247 ( 23.041 25.910 0.000) 34.673 10.252 ( 10.729 5.506 0.000) 12.059 10.580 ( 1.178 0.817 0.000) 1.433 11.036 ( 8.773 11.064 0.000) 14.120 11.248 ( -1.581 -1.981 0.000) 2.535 11.297 ( 6.218 8.338 0.000) 10.402 11.599 ( 2.317 2.570 0.000) 3.460 12.479 ( -3.186 -3.779 0.000) 4.943 12.562 ( -6.709 -7.172 0.000) 9.821 12.620 ( 0.003 0.130 0.000) 0.130 12.666 ( -0.352 -0.728 0.000) 0.809 13.093 ( -2.197 -9.175 0.000) 9.435 13.210 ( 2.692 3.158 0.000) 4.150 13.290 ( -4.637 -0.433 0.000) 4.657 13.312 ( 3.391 3.907 0.000) 5.173 13.656 ( -2.894 -3.121 0.000) 4.256 13.676 ( -4.727 -5.501 0.000) 7.253 ======================= Grid point 14 (9/42) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 13.559 14.067 0.000) 19.538 1.741 ( 16.833 15.137 0.000) 22.638 1.933 ( 11.422 11.424 0.000) 16.155 2.209 ( -0.415 -0.223 0.000) 0.472 2.424 ( -9.309 -7.146 0.000) 11.736 2.472 ( -1.994 -2.550 0.000) 3.237 2.722 ( 3.584 1.936 0.000) 4.074 2.725 ( 16.232 12.904 0.000) 20.736 2.810 ( 4.753 1.451 0.000) 4.970 2.865 ( 5.963 5.589 0.000) 8.172 3.057 ( -4.132 -3.177 0.000) 5.212 3.163 ( 0.971 1.740 0.000) 1.993 3.235 ( -5.180 -6.060 0.000) 7.972 3.343 ( 3.613 -2.304 0.000) 4.285 3.530 ( 2.397 2.296 0.000) 3.319 3.549 ( -12.545 -10.787 0.000) 16.545 3.625 ( -6.122 -4.782 0.000) 7.768 3.642 ( -2.925 -2.486 0.000) 3.838 3.854 ( 0.211 -0.020 0.000) 0.212 3.925 ( -5.152 -7.843 0.000) 9.384 3.952 ( -0.997 -11.623 0.000) 11.666 4.120 ( -3.312 1.667 0.000) 3.708 4.272 ( -2.640 -1.694 0.000) 3.137 4.295 ( -2.362 5.350 0.000) 5.848 4.473 ( 4.458 0.526 0.000) 4.489 4.488 ( -2.981 0.341 0.000) 3.000 4.693 ( -2.259 3.757 0.000) 4.384 4.854 ( -5.108 -0.794 0.000) 5.169 4.983 ( 1.660 -0.747 0.000) 1.820 5.160 ( 4.701 -1.668 0.000) 4.988 5.264 ( -7.579 -4.787 0.000) 8.964 5.430 ( -2.869 7.901 0.000) 8.406 5.788 ( -11.746 -2.897 0.000) 12.099 5.907 ( -0.789 1.976 0.000) 2.128 6.050 ( 6.136 0.783 0.000) 6.186 6.233 ( 9.623 -4.188 0.000) 10.495 7.590 ( 5.418 -4.771 0.000) 7.219 7.867 ( 5.627 -4.636 0.000) 7.291 8.192 ( 7.127 4.920 0.000) 8.660 8.332 ( 3.454 2.148 0.000) 4.067 8.437 ( -6.712 15.316 0.000) 16.722 8.559 ( -4.870 15.693 0.000) 16.432 8.773 ( -2.107 -4.565 0.000) 5.027 8.861 ( 1.664 0.256 0.000) 1.683 8.999 ( 4.359 -0.468 0.000) 4.384 9.013 ( -6.591 -5.091 0.000) 8.329 9.114 ( 1.526 -1.561 0.000) 2.183 9.229 ( 5.138 -6.698 0.000) 8.442 9.266 ( 3.969 2.397 0.000) 4.637 9.468 ( -3.260 2.063 0.000) 3.858 9.549 ( -3.740 6.019 0.000) 7.087 9.554 ( 2.973 1.654 0.000) 3.402 9.786 ( -6.604 -9.126 0.000) 11.265 9.835 ( -1.343 -6.183 0.000) 6.328 10.210 ( -1.181 6.597 0.000) 6.702 10.481 ( 9.532 4.360 0.000) 10.482 10.595 ( 6.205 0.767 0.000) 6.252 10.770 ( 10.370 12.663 0.000) 16.367 11.166 ( -4.338 -4.781 0.000) 6.456 11.346 ( 13.375 14.467 0.000) 19.702 11.461 ( 4.228 7.019 0.000) 8.194 11.649 ( 1.916 1.493 0.000) 2.429 12.344 ( -9.215 -9.132 0.000) 12.973 12.375 ( -4.565 -4.583 0.000) 6.468 12.621 ( -0.048 0.222 0.000) 0.227 12.686 ( 3.134 0.482 0.000) 3.171 12.994 ( -0.502 -7.874 0.000) 7.890 13.192 ( -6.088 -0.121 0.000) 6.089 13.278 ( 2.187 2.318 0.000) 3.187 13.403 ( 2.989 3.124 0.000) 4.323 13.555 ( -3.979 -4.083 0.000) 5.702 13.586 ( -2.467 -1.880 0.000) 3.102 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 7.140 9.446 0.000) 11.841 2.078 ( 7.115 8.956 0.000) 11.439 2.151 ( 2.456 3.383 0.000) 4.180 2.214 ( 0.579 1.093 0.000) 1.237 2.226 ( -5.114 -1.453 0.000) 5.316 2.432 ( -0.309 -1.864 0.000) 1.889 2.735 ( 1.085 -2.530 0.000) 2.753 2.782 ( -0.026 -2.645 0.000) 2.645 2.877 ( -4.521 -4.536 0.000) 6.404 2.975 ( -1.559 -2.555 0.000) 2.993 3.007 ( 8.250 1.861 0.000) 8.458 3.172 ( -1.652 -0.269 0.000) 1.674 3.237 ( 7.051 -5.519 0.000) 8.954 3.344 ( -0.611 -4.577 0.000) 4.618 3.431 ( 5.639 -1.099 0.000) 5.745 3.490 ( -4.942 -3.099 0.000) 5.833 3.515 ( -0.513 -3.971 0.000) 4.004 3.619 ( 0.242 0.656 0.000) 0.699 3.803 ( -1.599 -3.984 0.000) 4.293 3.837 ( 2.130 -6.949 0.000) 7.268 3.891 ( -0.428 0.194 0.000) 0.470 4.152 ( -2.061 8.510 0.000) 8.756 4.232 ( -6.106 7.136 0.000) 9.392 4.296 ( -4.437 7.278 0.000) 8.524 4.454 ( -2.772 3.718 0.000) 4.638 4.555 ( 3.490 0.957 0.000) 3.619 4.708 ( 0.243 2.221 0.000) 2.234 4.776 ( -1.736 -2.961 0.000) 3.433 4.992 ( 1.624 -2.630 0.000) 3.091 5.133 ( -4.870 0.505 0.000) 4.896 5.231 ( 4.002 0.167 0.000) 4.006 5.461 ( -1.910 6.967 0.000) 7.225 5.562 ( -10.107 -2.608 0.000) 10.438 5.902 ( -1.145 1.245 0.000) 1.692 6.126 ( 3.463 -1.798 0.000) 3.902 6.320 ( 6.843 -6.858 0.000) 9.688 7.626 ( 4.513 -5.490 0.000) 7.106 7.906 ( 4.756 -5.801 0.000) 7.502 8.288 ( -0.585 4.284 0.000) 4.323 8.369 ( -1.768 4.221 0.000) 4.576 8.545 ( 4.577 7.482 0.000) 8.771 8.688 ( 3.972 10.918 0.000) 11.618 8.711 ( -1.753 -0.338 0.000) 1.785 8.810 ( -6.499 0.001 0.000) 6.499 8.866 ( -4.776 -7.241 0.000) 8.674 8.963 ( -4.166 -0.613 0.000) 4.211 9.166 ( 3.119 2.933 0.000) 4.282 9.272 ( -3.023 -2.028 0.000) 3.640 9.308 ( 7.657 -1.926 0.000) 7.896 9.407 ( -3.206 0.834 0.000) 3.312 9.440 ( -7.426 -0.753 0.000) 7.464 9.621 ( 3.555 0.282 0.000) 3.566 9.682 ( -0.773 -3.447 0.000) 3.533 9.898 ( 3.189 3.597 0.000) 4.807 10.225 ( -2.249 3.558 0.000) 4.209 10.622 ( 3.953 0.877 0.000) 4.049 10.715 ( 6.179 0.974 0.000) 6.255 10.945 ( 1.806 4.495 0.000) 4.844 11.036 ( -3.807 -5.208 0.000) 6.451 11.556 ( 0.131 4.833 0.000) 4.834 11.664 ( 7.283 9.878 0.000) 12.272 11.704 ( 2.118 2.105 0.000) 2.987 12.133 ( -4.481 -7.580 0.000) 8.805 12.254 ( -3.535 -4.211 0.000) 5.498 12.622 ( -0.116 0.262 0.000) 0.287 12.774 ( 6.104 0.987 0.000) 6.184 12.901 ( -2.066 -7.797 0.000) 8.066 13.114 ( -3.693 1.964 0.000) 4.183 13.322 ( 0.843 1.412 0.000) 1.645 13.466 ( 1.572 1.844 0.000) 2.423 13.477 ( -1.483 -2.217 0.000) 2.668 13.539 ( -1.584 -0.923 0.000) 1.833 ======================= Grid point 23 (11/42) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 10.209 17.682 0.000) 20.417 1.667 ( 11.812 20.459 0.000) 23.625 1.890 ( 8.768 15.187 0.000) 17.536 2.212 ( -0.125 -0.217 0.000) 0.251 2.471 ( -5.425 -9.397 0.000) 10.851 2.475 ( -1.991 -3.449 0.000) 3.983 2.647 ( 10.089 17.475 0.000) 20.178 2.716 ( 8.858 15.343 0.000) 17.717 2.725 ( -0.160 -0.277 0.000) 0.320 2.884 ( -2.676 -4.635 0.000) 5.352 3.062 ( 3.961 6.861 0.000) 7.923 3.164 ( 1.461 2.531 0.000) 2.923 3.250 ( -6.250 -10.824 0.000) 12.499 3.302 ( -4.052 -7.018 0.000) 8.103 3.520 ( 3.216 5.570 0.000) 6.432 3.580 ( -6.578 -11.394 0.000) 13.156 3.658 ( -2.490 -4.312 0.000) 4.979 3.711 ( -6.328 -10.960 0.000) 12.656 3.818 ( -4.819 -8.346 0.000) 9.637 3.902 ( -0.791 -1.370 0.000) 1.582 3.931 ( -6.463 -11.195 0.000) 12.927 4.162 ( 0.457 0.791 0.000) 0.913 4.270 ( 0.022 0.038 0.000) 0.044 4.342 ( 2.443 4.231 0.000) 4.886 4.427 ( 1.305 2.261 0.000) 2.611 4.525 ( 0.472 0.818 0.000) 0.944 4.739 ( 0.036 0.063 0.000) 0.073 4.905 ( -2.500 -4.329 0.000) 4.999 4.964 ( 0.155 0.269 0.000) 0.311 5.105 ( 0.870 1.507 0.000) 1.740 5.309 ( -3.852 -6.672 0.000) 7.704 5.504 ( 1.948 3.375 0.000) 3.897 5.954 ( 1.993 3.452 0.000) 3.986 5.965 ( 0.917 1.588 0.000) 1.834 5.989 ( -2.306 -3.995 0.000) 4.613 6.007 ( -0.888 -1.538 0.000) 1.776 7.512 ( -0.220 -0.380 0.000) 0.439 7.790 ( -0.127 -0.221 0.000) 0.255 8.155 ( 3.713 6.431 0.000) 7.426 8.307 ( 2.076 3.596 0.000) 4.152 8.680 ( 2.322 4.022 0.000) 4.644 8.726 ( 2.000 3.465 0.000) 4.001 8.793 ( 5.880 10.184 0.000) 11.760 8.798 ( 0.221 0.383 0.000) 0.442 8.857 ( 2.476 4.289 0.000) 4.952 9.061 ( -5.845 -10.124 0.000) 11.690 9.082 ( -1.978 -3.426 0.000) 3.956 9.132 ( -2.175 -3.767 0.000) 4.350 9.247 ( 3.641 6.306 0.000) 7.282 9.501 ( 1.761 3.050 0.000) 3.522 9.548 ( 0.904 1.565 0.000) 1.807 9.620 ( 6.298 10.908 0.000) 12.595 9.794 ( -7.606 -13.173 0.000) 15.211 9.809 ( -7.773 -13.464 0.000) 15.546 10.288 ( 2.598 4.501 0.000) 5.197 10.388 ( 5.263 9.115 0.000) 10.525 10.537 ( 2.381 4.125 0.000) 4.763 10.746 ( 8.920 15.451 0.000) 17.841 11.178 ( -3.161 -5.476 0.000) 6.323 11.307 ( 9.870 17.096 0.000) 19.740 11.462 ( 4.840 8.383 0.000) 9.680 11.639 ( 1.065 1.845 0.000) 2.130 12.381 ( -6.755 -11.701 0.000) 13.511 12.391 ( -3.169 -5.489 0.000) 6.338 12.623 ( 0.109 0.189 0.000) 0.219 12.659 ( 0.185 0.320 0.000) 0.370 12.955 ( -3.021 -5.232 0.000) 6.042 13.244 ( -2.119 -3.670 0.000) 4.238 13.270 ( 1.744 3.021 0.000) 3.489 13.393 ( 2.317 4.013 0.000) 4.633 13.569 ( -3.099 -5.368 0.000) 6.198 13.599 ( -1.544 -2.674 0.000) 3.088 ======================= Grid point 24 (12/42) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 9.397 14.732 0.000) 17.474 2.039 ( 10.929 15.600 0.000) 19.047 2.145 ( 4.555 7.479 0.000) 8.756 2.221 ( 0.307 1.543 0.000) 1.573 2.291 ( -4.957 -4.057 0.000) 6.406 2.415 ( -1.054 -3.383 0.000) 3.543 2.700 ( -0.406 -2.693 0.000) 2.724 2.771 ( -3.215 -4.536 0.000) 5.560 2.837 ( 1.374 -5.735 0.000) 5.897 2.890 ( 6.951 3.817 0.000) 7.930 3.021 ( -8.129 -7.032 0.000) 10.749 3.166 ( -0.479 1.559 0.000) 1.631 3.209 ( -0.847 2.420 0.000) 2.564 3.285 ( 7.731 -2.592 0.000) 8.154 3.318 ( -6.200 -13.429 0.000) 14.791 3.507 ( -2.750 -4.859 0.000) 5.583 3.544 ( -4.271 -1.818 0.000) 4.642 3.633 ( -0.138 1.492 0.000) 1.498 3.735 ( 1.097 -6.402 0.000) 6.496 3.767 ( -1.946 -6.937 0.000) 7.204 3.908 ( 0.043 1.432 0.000) 1.432 4.251 ( 1.895 9.563 0.000) 9.749 4.363 ( 2.145 10.398 0.000) 10.617 4.409 ( -0.963 6.235 0.000) 6.309 4.494 ( 4.484 1.383 0.000) 4.693 4.541 ( -1.683 4.950 0.000) 5.228 4.722 ( -0.603 -1.254 0.000) 1.391 4.798 ( -4.431 -4.898 0.000) 6.605 4.943 ( -0.328 -3.630 0.000) 3.644 5.172 ( 4.211 3.187 0.000) 5.281 5.208 ( -3.544 -1.126 0.000) 3.718 5.553 ( -0.498 4.503 0.000) 4.531 5.769 ( -15.964 1.070 0.000) 16.000 5.949 ( -2.554 2.154 0.000) 3.341 6.036 ( 4.629 -1.886 0.000) 4.998 6.077 ( 10.775 -11.616 0.000) 15.844 7.526 ( 2.490 -1.631 0.000) 2.977 7.804 ( 2.461 -1.703 0.000) 2.993 8.269 ( 4.351 3.750 0.000) 5.744 8.374 ( 2.796 2.591 0.000) 3.812 8.599 ( -4.959 -4.482 0.000) 6.684 8.767 ( -0.907 6.135 0.000) 6.201 8.807 ( -7.905 -1.156 0.000) 7.989 8.894 ( -2.852 2.537 0.000) 3.817 8.902 ( -1.701 5.801 0.000) 6.045 8.998 ( 0.578 1.142 0.000) 1.280 9.070 ( 6.221 -2.344 0.000) 6.648 9.130 ( 8.854 -2.932 0.000) 9.327 9.347 ( -0.573 5.932 0.000) 5.960 9.503 ( -7.150 0.652 0.000) 7.180 9.565 ( 2.176 -0.588 0.000) 2.254 9.569 ( -8.890 -4.576 0.000) 9.999 9.626 ( 1.871 -6.572 0.000) 6.833 9.859 ( 7.943 8.985 0.000) 11.992 10.308 ( -3.067 2.011 0.000) 3.668 10.557 ( 5.820 4.224 0.000) 7.191 10.625 ( 5.331 2.753 0.000) 6.000 10.959 ( 3.535 7.128 0.000) 7.957 11.045 ( -4.701 -7.737 0.000) 9.053 11.597 ( 2.125 6.633 0.000) 6.965 11.642 ( 9.695 15.367 0.000) 18.169 11.685 ( 2.531 2.561 0.000) 3.601 12.142 ( -7.406 -11.609 0.000) 13.770 12.270 ( -4.294 -6.408 0.000) 7.713 12.626 ( -0.003 0.282 0.000) 0.282 12.691 ( 3.472 0.236 0.000) 3.480 12.870 ( -1.991 -5.282 0.000) 5.645 13.174 ( -2.727 -1.165 0.000) 2.965 13.322 ( 1.335 2.266 0.000) 2.630 13.459 ( 1.765 2.573 0.000) 3.120 13.480 ( -2.239 -3.648 0.000) 4.280 13.554 ( -1.480 -1.512 0.000) 2.116 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -4.125 7.146 0.000) 8.251 2.099 ( 2.408 -4.171 0.000) 4.816 2.220 ( -2.742 4.749 0.000) 5.483 2.254 ( -1.947 3.372 0.000) 3.894 2.325 ( -3.920 6.789 0.000) 7.840 2.385 ( 1.626 -2.816 0.000) 3.251 2.682 ( 1.234 -2.138 0.000) 2.469 2.719 ( 1.698 -2.940 0.000) 3.395 2.793 ( 2.856 -4.947 0.000) 5.713 2.894 ( 3.078 -5.330 0.000) 6.155 2.990 ( 2.078 -3.598 0.000) 4.155 3.096 ( 3.422 -5.927 0.000) 6.844 3.165 ( -0.517 0.895 0.000) 1.033 3.272 ( 0.584 -1.011 0.000) 1.168 3.396 ( 2.980 -5.162 0.000) 5.961 3.415 ( 1.671 -2.895 0.000) 3.343 3.511 ( -1.936 3.353 0.000) 3.872 3.626 ( -0.274 0.474 0.000) 0.547 3.713 ( 3.073 -5.322 0.000) 6.145 3.727 ( 2.414 -4.181 0.000) 4.828 3.917 ( -0.764 1.323 0.000) 1.528 4.347 ( -5.716 9.901 0.000) 11.433 4.410 ( -5.457 9.452 0.000) 10.914 4.429 ( -3.418 5.920 0.000) 6.836 4.562 ( 0.462 -0.801 0.000) 0.925 4.571 ( -4.126 7.146 0.000) 8.252 4.711 ( 1.284 -2.225 0.000) 2.569 4.713 ( 1.330 -2.304 0.000) 2.660 4.914 ( 2.901 -5.024 0.000) 5.801 5.173 ( -1.551 2.686 0.000) 3.101 5.257 ( -0.993 1.719 0.000) 1.985 5.574 ( -2.932 5.078 0.000) 5.864 5.591 ( -3.514 6.086 0.000) 7.028 5.935 ( -1.238 2.144 0.000) 2.475 6.066 ( 2.319 -4.017 0.000) 4.639 6.113 ( 8.130 -14.082 0.000) 16.260 7.543 ( 1.641 -2.842 0.000) 3.282 7.820 ( 1.693 -2.932 0.000) 3.385 8.344 ( -0.672 1.163 0.000) 1.343 8.428 ( -1.089 1.886 0.000) 2.178 8.510 ( 2.472 -4.282 0.000) 4.944 8.688 ( 3.788 -6.561 0.000) 7.576 8.808 ( -0.717 1.242 0.000) 1.434 8.880 ( -5.539 9.594 0.000) 11.078 8.924 ( -5.532 9.582 0.000) 11.064 8.967 ( -0.447 0.775 0.000) 0.894 9.157 ( 2.783 -4.820 0.000) 5.566 9.238 ( 3.433 -5.946 0.000) 6.866 9.320 ( -4.521 7.830 0.000) 9.041 9.445 ( -1.753 3.036 0.000) 3.506 9.446 ( -1.105 1.914 0.000) 2.210 9.592 ( 1.935 -3.351 0.000) 3.869 9.621 ( 1.739 -3.012 0.000) 3.477 9.993 ( -3.237 5.607 0.000) 6.474 10.272 ( -0.367 0.636 0.000) 0.735 10.629 ( -0.182 0.315 0.000) 0.363 10.719 ( 0.241 -0.417 0.000) 0.482 10.928 ( 2.571 -4.453 0.000) 5.141 11.023 ( -1.523 2.637 0.000) 3.045 11.645 ( -2.351 4.073 0.000) 4.703 11.749 ( -1.138 1.972 0.000) 2.277 11.829 ( -3.988 6.908 0.000) 7.976 11.990 ( 3.714 -6.433 0.000) 7.429 12.175 ( 2.203 -3.816 0.000) 4.407 12.628 ( -0.153 0.265 0.000) 0.306 12.758 ( 2.170 -3.759 0.000) 4.341 12.792 ( 1.034 -1.790 0.000) 2.067 13.145 ( -0.770 1.334 0.000) 1.541 13.349 ( -0.735 1.273 0.000) 1.470 13.439 ( 0.982 -1.701 0.000) 1.964 13.493 ( -0.461 0.798 0.000) 0.921 13.527 ( 0.105 -0.182 0.000) 0.210 ======================= Grid point 35 (14/42) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 7.149 12.382 0.000) 14.297 2.050 ( -5.717 -9.903 0.000) 11.434 2.265 ( 1.591 2.755 0.000) 3.181 2.296 ( 5.235 9.068 0.000) 10.471 2.348 ( -1.835 -3.178 0.000) 3.670 2.405 ( 4.168 7.220 0.000) 8.337 2.668 ( 0.409 0.709 0.000) 0.819 2.692 ( -1.462 -2.533 0.000) 2.925 2.727 ( -2.281 -3.951 0.000) 4.562 2.830 ( -5.818 -10.076 0.000) 11.635 2.919 ( 0.937 1.624 0.000) 1.875 3.049 ( -6.360 -11.016 0.000) 12.720 3.250 ( 1.341 2.322 0.000) 2.682 3.262 ( 2.114 3.661 0.000) 4.228 3.269 ( 0.853 1.478 0.000) 1.707 3.401 ( -3.705 -6.417 0.000) 7.409 3.562 ( 1.427 2.471 0.000) 2.854 3.641 ( -0.021 -0.036 0.000) 0.041 3.646 ( -1.978 -3.427 0.000) 3.957 3.673 ( -1.532 -2.653 0.000) 3.063 3.930 ( 0.389 0.673 0.000) 0.777 4.451 ( 5.735 9.934 0.000) 11.470 4.514 ( 1.050 1.819 0.000) 2.101 4.520 ( 1.939 3.359 0.000) 3.878 4.538 ( 2.617 4.533 0.000) 5.234 4.650 ( -2.948 -5.106 0.000) 5.896 4.665 ( 4.204 7.282 0.000) 8.408 4.698 ( -2.531 -4.383 0.000) 5.062 4.845 ( -3.522 -6.101 0.000) 7.045 5.204 ( 0.103 0.178 0.000) 0.206 5.273 ( 3.265 5.655 0.000) 6.530 5.623 ( 2.525 4.374 0.000) 5.050 5.781 ( -2.876 -4.981 0.000) 5.752 5.849 ( -3.638 -6.302 0.000) 7.277 5.976 ( 0.167 0.289 0.000) 0.333 6.003 ( -0.421 -0.730 0.000) 0.843 7.517 ( 0.073 0.126 0.000) 0.146 7.793 ( 0.031 0.053 0.000) 0.061 8.346 ( 2.534 4.389 0.000) 5.068 8.445 ( 2.888 5.002 0.000) 5.776 8.472 ( -3.777 -6.541 0.000) 7.553 8.620 ( -5.613 -9.722 0.000) 11.227 8.818 ( 0.377 0.652 0.000) 0.753 8.972 ( 0.440 0.762 0.000) 0.880 9.024 ( 0.788 1.364 0.000) 1.575 9.055 ( 1.671 2.894 0.000) 3.342 9.079 ( 1.114 1.929 0.000) 2.228 9.118 ( 1.839 3.185 0.000) 3.677 9.466 ( -1.174 -2.033 0.000) 2.348 9.467 ( 2.826 4.894 0.000) 5.652 9.474 ( -2.148 -3.720 0.000) 4.295 9.553 ( -0.999 -1.731 0.000) 1.998 9.554 ( -0.651 -1.127 0.000) 1.302 10.063 ( 5.897 10.213 0.000) 11.793 10.264 ( -3.289 -5.696 0.000) 6.577 10.635 ( 1.629 2.821 0.000) 3.258 10.710 ( 3.465 6.001 0.000) 6.930 10.883 ( -4.802 -8.317 0.000) 9.604 11.050 ( 1.350 2.338 0.000) 2.700 11.701 ( 1.992 3.450 0.000) 3.984 11.752 ( 2.802 4.854 0.000) 5.605 11.904 ( 6.534 11.317 0.000) 13.068 11.927 ( -5.721 -9.909 0.000) 11.441 12.130 ( -4.589 -7.948 0.000) 9.177 12.631 ( 0.073 0.127 0.000) 0.146 12.711 ( 1.217 2.109 0.000) 2.435 12.781 ( -2.350 -4.070 0.000) 4.700 13.159 ( -0.205 -0.355 0.000) 0.410 13.364 ( 1.208 2.092 0.000) 2.416 13.419 ( -1.509 -2.613 0.000) 3.018 13.499 ( 0.902 1.562 0.000) 1.804 13.528 ( -0.710 -1.230 0.000) 1.420 ======================= Grid point 109 (15/42) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 0.000 0.000 17.639) 17.639 0.365 ( 0.000 0.000 17.639) 17.639 0.897 ( -0.000 0.000 43.057) 43.057 0.938 ( 0.000 0.000 -9.041) 9.041 0.938 ( 0.000 0.000 -9.041) 9.041 2.212 ( 0.000 -0.000 -17.641) 17.641 2.670 ( 0.000 0.000 5.203) 5.203 2.670 ( 0.000 0.000 5.203) 5.203 2.687 ( 0.000 0.000 2.728) 2.728 2.836 ( 0.000 0.000 -3.145) 3.145 2.918 ( -0.000 0.000 -4.718) 4.718 2.918 ( 0.000 0.000 -4.718) 4.718 3.397 ( 0.000 0.000 1.365) 1.365 3.591 ( -0.000 -0.000 -8.330) 8.330 3.868 ( 0.000 -0.000 3.181) 3.181 3.868 ( 0.000 -0.000 3.181) 3.181 4.012 ( 0.000 0.000 2.342) 2.342 4.076 ( -0.000 -0.000 -6.436) 6.436 4.076 ( 0.000 -0.000 -6.436) 6.436 4.119 ( -0.000 -0.000 -1.895) 1.895 4.365 ( 0.000 0.000 4.710) 4.710 4.365 ( -0.000 -0.000 4.710) 4.710 4.469 ( 0.000 0.000 -0.780) 0.780 4.469 ( -0.000 -0.000 -0.780) 0.780 4.837 ( 0.000 0.000 2.076) 2.076 4.837 ( 0.000 0.000 2.076) 2.076 4.955 ( 0.000 0.000 -2.645) 2.645 4.955 ( 0.000 -0.000 -2.645) 2.645 5.286 ( 0.000 0.000 0.134) 0.134 5.374 ( -0.000 0.000 -2.204) 2.204 5.617 ( 0.000 0.000 4.400) 4.400 5.617 ( 0.000 -0.000 4.400) 4.400 5.640 ( 0.000 0.000 17.684) 17.684 5.835 ( 0.000 -0.000 -4.222) 4.222 5.835 ( 0.000 0.000 -4.222) 4.222 6.301 ( 0.000 -0.000 -10.584) 10.584 7.633 ( 0.000 0.000 2.845) 2.845 7.633 ( 0.000 0.000 2.845) 2.845 7.787 ( 0.000 -0.000 -3.370) 3.370 7.787 ( 0.000 0.000 -3.370) 3.370 8.246 ( 0.000 -0.000 1.948) 1.948 8.246 ( 0.000 -0.000 1.948) 1.948 8.324 ( 0.000 -0.000 -1.231) 1.231 8.324 ( 0.000 -0.000 -1.231) 1.231 8.637 ( 0.000 -0.000 0.313) 0.313 8.666 ( 0.000 0.000 -0.748) 0.748 9.078 ( -0.000 0.000 6.633) 6.633 9.078 ( 0.000 -0.000 6.633) 6.633 9.315 ( -0.000 0.000 5.141) 5.141 9.315 ( 0.000 -0.000 5.141) 5.141 9.458 ( -0.000 -0.000 3.935) 3.935 9.464 ( 0.000 -0.000 -8.708) 8.708 9.464 ( -0.000 0.000 -8.708) 8.708 9.596 ( 0.000 -0.000 -5.615) 5.615 9.596 ( 0.000 0.000 -5.615) 5.615 9.635 ( -0.000 0.000 -3.082) 3.082 10.703 ( 0.000 0.000 6.277) 6.277 10.703 ( 0.000 -0.000 6.277) 6.277 10.952 ( 0.000 0.000 -3.968) 3.968 10.952 ( 0.000 -0.000 -3.968) 3.968 11.198 ( 0.000 0.000 0.449) 0.449 11.220 ( 0.000 -0.000 -0.452) 0.452 12.644 ( -0.000 0.000 2.383) 2.383 12.644 ( -0.000 0.000 2.383) 2.383 12.755 ( -0.000 0.000 -1.975) 1.975 12.755 ( 0.000 0.000 -1.975) 1.975 13.057 ( 0.000 -0.000 0.323) 0.323 13.073 ( 0.000 0.000 -0.320) 0.320 13.550 ( 0.000 0.000 0.100) 0.100 13.561 ( 0.000 0.000 -0.397) 0.397 13.833 ( 0.000 -0.000 1.818) 1.818 13.917 ( 0.000 0.000 -1.516) 1.516 ======================= Grid point 110 (16/42) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 17.675 10.205 10.579) 22.988 0.798 ( 13.257 7.654 23.847) 28.337 1.051 ( 11.635 6.718 -5.334) 14.455 1.079 ( 24.204 13.974 18.979) 33.784 1.250 ( 23.859 13.775 -6.797) 28.376 2.184 ( -2.066 -1.193 -16.725) 16.894 2.665 ( -1.930 -1.115 2.537) 3.377 2.686 ( 1.434 0.828 4.879) 5.153 2.732 ( 5.113 2.952 5.002) 7.738 2.803 ( -2.924 -1.688 -2.881) 4.438 2.920 ( 0.381 0.220 -4.417) 4.439 2.978 ( 4.707 2.718 -5.116) 7.464 3.274 ( -2.774 -1.602 9.682) 10.199 3.565 ( -1.654 -0.955 -7.208) 7.456 3.845 ( -2.380 -1.374 2.698) 3.851 3.866 ( -7.980 -4.607 1.819) 9.393 3.873 ( -2.094 -1.209 3.331) 4.116 3.961 ( -10.684 -6.168 -0.156) 12.338 4.097 ( 0.748 0.432 -6.243) 6.303 4.114 ( 2.713 1.566 -6.427) 7.150 4.374 ( 0.634 0.366 2.536) 2.640 4.402 ( -0.112 -0.064 3.982) 3.984 4.475 ( 0.257 0.148 -1.394) 1.425 4.555 ( 2.443 1.411 -2.714) 3.915 4.709 ( -10.778 -6.223 3.457) 12.917 4.757 ( -6.855 -3.958 2.100) 8.189 4.866 ( -8.255 -4.766 -2.391) 9.827 4.878 ( -4.691 -2.708 -2.111) 5.813 5.219 ( -4.955 -2.861 1.429) 5.898 5.285 ( -4.484 -2.589 -1.904) 5.516 5.446 ( -9.096 -5.251 11.001) 15.209 5.693 ( 6.128 3.538 3.697) 7.983 5.751 ( 5.614 3.241 5.244) 8.338 5.784 ( -14.477 -8.358 0.988) 16.746 5.888 ( 4.916 2.838 -3.746) 6.801 5.923 ( 2.941 1.698 -1.019) 3.545 7.630 ( 0.393 0.227 3.143) 3.176 7.695 ( 5.370 3.100 3.061) 6.915 7.799 ( 1.164 0.672 -3.544) 3.790 7.859 ( 6.000 3.464 -3.448) 7.739 8.288 ( 2.988 1.725 1.812) 3.897 8.360 ( 2.732 1.577 -1.147) 3.356 8.654 ( 2.162 1.248 0.398) 2.528 8.684 ( 2.241 1.294 -0.749) 2.693 8.722 ( 34.004 19.632 7.715) 40.015 9.041 ( -2.640 -1.524 5.857) 6.603 9.080 ( 0.742 0.429 5.433) 5.500 9.338 ( 1.967 1.136 4.172) 4.750 9.341 ( -2.662 -1.537 -3.502) 4.659 9.366 ( -1.029 -0.594 -1.538) 1.943 9.390 ( 1.507 0.870 1.561) 2.338 9.402 ( -1.929 -1.114 -5.131) 5.593 9.617 ( -0.637 -0.368 -2.093) 2.218 9.709 ( 24.890 14.370 -22.480) 36.488 9.741 ( 9.704 5.602 -8.369) 13.985 9.745 ( 30.155 17.410 -28.066) 44.723 10.571 ( -10.563 -6.098 4.594) 13.034 10.721 ( -15.541 -8.972 -1.909) 18.046 10.775 ( 6.196 3.578 6.307) 9.538 11.014 ( 5.223 3.015 -2.943) 6.711 11.250 ( 3.496 2.018 2.106) 4.553 11.366 ( 7.975 4.604 -2.377) 9.511 12.620 ( -2.035 -1.175 2.284) 3.277 12.624 ( -1.327 -0.766 1.735) 2.315 12.722 ( -2.523 -1.457 -1.683) 3.364 12.729 ( -2.362 -1.364 -2.020) 3.394 13.091 ( 2.883 1.664 0.623) 3.387 13.123 ( 4.012 2.316 -0.637) 4.676 13.390 ( -8.973 -5.180 4.659) 11.360 13.463 ( -7.141 -4.123 -0.576) 8.265 13.799 ( -2.798 -1.615 1.432) 3.534 13.871 ( -3.941 -2.275 -1.366) 4.751 ======================= Grid point 111 (17/42) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 8.702 5.024 27.722) 29.487 1.043 ( 21.038 12.146 5.827) 24.982 1.343 ( 15.358 8.867 -5.579) 18.591 1.811 ( 34.278 19.791 3.699) 39.754 1.813 ( 23.382 13.499 -8.060) 28.176 2.162 ( 2.312 1.335 -10.760) 11.086 2.605 ( -3.452 -1.993 1.869) 4.403 2.703 ( -5.317 -3.070 -1.697) 6.370 2.732 ( 1.694 0.978 3.594) 4.092 2.832 ( 1.828 1.055 2.289) 3.113 2.973 ( 5.891 3.401 -1.509) 6.968 3.077 ( 3.576 2.064 -2.793) 4.985 3.332 ( 6.832 3.944 5.001) 9.340 3.529 ( -3.020 -1.744 -3.990) 5.299 3.617 ( -11.728 -6.771 1.078) 13.585 3.679 ( -9.209 -5.317 -1.839) 10.791 3.826 ( -2.710 -1.565 5.152) 6.028 3.872 ( -0.128 -0.074 4.451) 4.453 4.102 ( -0.837 -0.484 -7.267) 7.331 4.131 ( -5.666 -3.271 -4.860) 8.150 4.303 ( -7.532 -4.349 2.081) 8.943 4.310 ( -12.730 -7.350 2.826) 14.968 4.392 ( -0.121 -0.070 -3.321) 3.323 4.427 ( -8.071 -4.660 -1.636) 9.462 4.537 ( -10.369 -5.986 -1.383) 12.052 4.559 ( -7.180 -4.146 -2.214) 8.582 4.725 ( -1.645 -0.950 5.171) 5.509 4.873 ( 3.548 2.048 -1.407) 4.332 5.105 ( -5.618 -3.243 8.434) 10.640 5.247 ( 0.495 0.286 -1.842) 1.929 5.277 ( -5.427 -3.134 1.942) 6.561 5.526 ( -10.121 -5.843 -4.209) 12.421 5.852 ( 3.157 1.822 2.966) 4.699 5.854 ( 7.015 4.050 2.417) 8.453 5.974 ( 0.517 0.298 0.145) 0.614 6.036 ( 7.727 4.461 -2.748) 9.336 7.653 ( 1.534 0.886 3.552) 3.969 7.832 ( 2.542 1.468 -3.254) 4.383 7.858 ( 8.405 4.853 2.882) 10.124 8.025 ( 8.535 4.928 -3.380) 10.419 8.327 ( -0.004 -0.002 1.713) 1.713 8.399 ( 0.028 0.016 -1.179) 1.180 8.757 ( 6.665 3.848 0.709) 7.728 8.795 ( 7.712 4.453 -0.807) 8.942 8.960 ( -3.279 -1.893 5.109) 6.359 9.123 ( 3.619 2.089 4.194) 5.921 9.178 ( 2.009 1.160 5.003) 5.515 9.218 ( -6.545 -3.779 -4.847) 8.978 9.295 ( -2.754 -1.590 -0.244) 3.190 9.362 ( 0.862 0.498 -5.391) 5.482 9.492 ( 5.713 3.298 8.350) 10.641 9.525 ( 3.499 2.020 5.143) 6.541 9.833 ( 28.361 16.374 3.273) 32.912 9.876 ( 5.673 3.275 -9.472) 11.517 9.980 ( 12.570 7.257 -9.581) 17.391 10.283 ( -11.795 -6.810 1.045) 13.660 10.351 ( -16.994 -9.812 -0.561) 19.631 10.371 ( 13.369 7.719 -16.164) 22.352 10.952 ( 9.362 5.405 6.248) 12.486 11.158 ( 7.356 4.247 -1.763) 8.675 11.308 ( 1.260 0.728 4.179) 4.426 11.505 ( 4.480 2.586 -3.646) 6.328 12.562 ( -3.141 -1.813 2.450) 4.376 12.602 ( -0.505 -0.291 -0.752) 0.951 12.645 ( -5.382 -3.107 -1.591) 6.415 12.666 ( -2.070 -1.195 -1.608) 2.880 13.170 ( 3.928 2.268 1.178) 4.686 13.225 ( 4.058 2.343 -0.587) 4.722 13.251 ( -3.655 -2.110 -0.450) 4.245 13.283 ( -8.022 -4.632 -0.960) 9.313 13.718 ( -4.268 -2.464 0.796) 4.992 13.758 ( -5.859 -3.383 -0.771) 6.810 ======================= Grid point 112 (18/42) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 12.447 7.186 18.908) 23.750 1.508 ( 20.544 11.861 3.194) 23.936 1.698 ( 16.091 9.290 -3.597) 18.925 2.045 ( 2.115 1.221 -15.442) 15.634 2.474 ( 16.206 9.357 0.745) 18.728 2.496 ( 22.078 12.747 -0.831) 25.507 2.529 ( 1.430 0.826 1.101) 1.985 2.550 ( -3.622 -2.091 0.038) 4.183 2.781 ( 2.317 1.338 2.196) 3.461 2.832 ( -0.764 -0.441 0.630) 1.084 3.109 ( 2.354 1.359 0.054) 2.719 3.135 ( 1.243 0.718 -0.514) 1.524 3.365 ( -8.126 -4.691 0.739) 9.412 3.372 ( -5.671 -3.274 -0.272) 6.553 3.504 ( 4.219 2.436 1.437) 5.080 3.609 ( -1.250 -0.722 -2.778) 3.131 3.754 ( -6.407 -3.699 4.247) 8.530 3.799 ( -13.113 -7.571 4.574) 15.817 3.849 ( -2.243 -1.295 0.471) 2.633 4.024 ( -4.633 -2.675 -0.927) 5.429 4.138 ( -6.096 -3.520 -1.387) 7.174 4.201 ( -9.717 -5.610 0.270) 11.223 4.205 ( -3.130 -1.807 -1.770) 4.024 4.363 ( -6.290 -3.632 0.109) 7.264 4.396 ( -2.557 -1.477 -3.558) 4.624 4.423 ( -0.393 -0.227 -8.044) 8.057 4.735 ( 1.097 0.633 7.023) 7.136 4.895 ( -5.595 -3.230 0.600) 6.489 5.002 ( 0.201 0.116 4.343) 4.349 5.238 ( 1.249 0.721 1.771) 2.284 5.262 ( -2.412 -1.393 -3.876) 4.773 5.329 ( -4.617 -2.666 -3.252) 6.245 5.871 ( -5.692 -3.286 0.832) 6.625 5.885 ( -0.084 -0.049 0.375) 0.388 6.045 ( 6.018 3.475 3.740) 7.892 6.202 ( 6.884 3.974 -2.808) 8.430 7.694 ( 2.086 1.205 3.850) 4.542 7.885 ( 2.527 1.459 -3.776) 4.772 8.082 ( 11.413 6.590 2.896) 13.493 8.227 ( 9.598 5.541 -2.794) 11.429 8.301 ( -1.718 -0.992 1.625) 2.564 8.370 ( -1.834 -1.059 -1.191) 2.430 8.875 ( 2.723 1.572 1.794) 3.620 8.881 ( -3.700 -2.136 4.049) 5.886 8.962 ( 5.417 3.127 -1.642) 6.467 9.064 ( -6.853 -3.957 -2.900) 8.428 9.163 ( -0.861 -0.497 3.132) 3.286 9.243 ( 5.931 3.424 2.293) 7.223 9.278 ( 1.229 0.709 -1.653) 2.179 9.402 ( 1.856 1.072 -3.657) 4.239 9.550 ( 0.616 0.355 6.614) 6.652 9.611 ( 4.668 2.695 9.575) 10.988 9.920 ( -5.566 -3.213 -4.481) 7.835 9.972 ( -12.332 -7.120 -0.961) 14.272 10.041 ( -3.416 -1.972 -4.628) 6.081 10.205 ( 8.664 5.002 -12.844) 16.280 10.538 ( 25.753 14.869 2.976) 29.886 10.595 ( 7.503 4.332 -0.175) 8.666 11.172 ( 10.187 5.882 3.685) 12.327 11.281 ( -1.027 -0.593 3.145) 3.361 11.333 ( 5.291 3.055 0.110) 6.111 11.568 ( 1.476 0.852 -5.038) 5.319 12.479 ( -5.097 -2.943 2.608) 6.438 12.506 ( -5.952 -3.436 2.508) 7.316 12.595 ( -0.443 -0.255 -2.309) 2.365 12.649 ( 0.977 0.564 -2.414) 2.664 13.136 ( -4.882 -2.819 -0.737) 5.685 13.152 ( -4.624 -2.670 -1.815) 5.640 13.256 ( 3.515 2.030 1.773) 4.429 13.333 ( 4.348 2.511 -1.360) 5.202 13.624 ( -3.965 -2.289 -0.017) 4.579 13.628 ( -5.581 -3.222 -0.081) 6.444 ======================= Grid point 113 (19/42) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 11.620 6.709 11.862) 17.909 1.912 ( 14.722 8.499 0.651) 17.011 2.016 ( 11.706 6.758 -1.817) 13.638 2.087 ( 2.263 1.307 -10.557) 10.876 2.339 ( -9.117 -5.264 1.759) 10.674 2.434 ( -2.977 -1.719 -2.097) 4.026 2.777 ( 0.311 0.180 1.545) 1.587 2.811 ( -0.679 -0.392 0.779) 1.105 2.894 ( 10.973 6.335 0.029) 12.670 2.968 ( 8.167 4.715 -1.498) 9.548 3.007 ( -5.162 -2.980 1.921) 6.263 3.094 ( -2.274 -1.313 -3.832) 4.646 3.323 ( 5.243 3.027 4.436) 7.505 3.398 ( 1.306 0.754 -0.660) 1.646 3.439 ( -4.968 -2.869 0.524) 5.761 3.492 ( -2.076 -1.199 -3.087) 3.908 3.639 ( -3.507 -2.025 4.065) 5.737 3.694 ( -2.383 -1.376 7.009) 7.530 3.816 ( -3.162 -1.826 -3.050) 4.758 3.969 ( -2.702 -1.560 1.745) 3.575 4.024 ( -3.635 -2.098 -2.884) 5.093 4.035 ( -2.625 -1.515 5.795) 6.540 4.099 ( -5.571 -3.216 -5.030) 8.166 4.268 ( -1.113 -0.643 1.828) 2.235 4.425 ( 4.599 2.655 -5.936) 7.964 4.430 ( -0.242 -0.140 -3.344) 3.356 4.731 ( -2.531 -1.461 2.865) 4.093 4.739 ( -6.058 -3.498 -3.110) 7.655 5.040 ( 1.716 0.990 2.105) 2.891 5.133 ( -4.157 -2.400 -2.916) 5.616 5.288 ( 2.483 1.434 3.375) 4.429 5.357 ( 3.138 1.812 -0.037) 3.624 5.694 ( -9.253 -5.342 3.935) 11.386 5.860 ( -1.660 -0.959 -2.902) 3.478 6.157 ( 3.661 2.113 3.229) 5.319 6.325 ( 4.069 2.349 -3.402) 5.801 7.738 ( 1.675 0.967 4.071) 4.507 7.938 ( 1.982 1.144 -3.939) 4.556 8.248 ( -0.619 -0.357 1.467) 1.631 8.304 ( -1.682 -0.971 -0.875) 2.130 8.374 ( 12.613 7.282 2.166) 14.724 8.482 ( 11.330 6.542 -2.063) 13.245 8.802 ( -2.992 -1.728 3.036) 4.599 8.856 ( -4.803 -2.773 2.057) 5.916 8.935 ( -4.461 -2.575 -2.217) 5.608 8.977 ( -4.693 -2.709 -2.733) 6.069 9.165 ( 0.837 0.483 2.863) 3.022 9.302 ( 1.488 0.859 -2.384) 2.939 9.327 ( -0.240 -0.139 1.362) 1.390 9.398 ( -1.844 -1.065 -1.126) 2.408 9.533 ( -2.512 -1.450 8.814) 9.279 9.682 ( 1.921 1.109 6.905) 7.253 9.795 ( -1.746 -1.008 5.967) 6.299 9.841 ( 1.014 0.585 -1.962) 2.285 10.047 ( 0.637 0.368 -11.438) 11.462 10.368 ( 5.384 3.108 -15.994) 17.160 10.749 ( 6.752 3.898 6.854) 10.381 10.954 ( 12.014 6.936 4.967) 14.735 11.194 ( -5.353 -3.091 6.327) 8.846 11.372 ( 6.826 3.941 -7.706) 11.023 11.449 ( 3.893 2.248 -2.895) 5.347 11.590 ( 0.992 0.573 -7.131) 7.223 12.353 ( -4.187 -2.418 7.380) 8.823 12.406 ( -4.081 -2.356 7.207) 8.611 12.585 ( -0.359 -0.207 -3.341) 3.366 12.706 ( 3.686 2.128 -3.719) 5.653 13.038 ( -5.406 -3.121 -0.626) 6.274 13.061 ( -2.134 -1.232 -1.104) 2.700 13.322 ( 2.301 1.329 2.230) 3.469 13.414 ( 2.972 1.716 -1.533) 3.759 13.524 ( -3.605 -2.081 0.421) 4.184 13.551 ( -2.568 -1.483 -0.774) 3.065 ======================= Grid point 114 (20/42) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 0.000 0.000 8.616) 8.616 2.064 ( 0.000 0.000 -5.480) 5.480 2.151 ( 0.000 0.000 -3.114) 3.114 2.169 ( 0.000 0.000 -1.148) 1.148 2.199 ( 0.000 0.000 3.779) 3.779 2.396 ( 0.000 0.000 -3.970) 3.970 2.770 ( 0.000 0.000 0.980) 0.980 2.803 ( 0.000 0.000 -0.421) 0.421 2.875 ( 0.000 0.000 3.292) 3.292 2.987 ( -0.000 -0.000 1.196) 1.196 3.054 ( -0.000 -0.000 -1.269) 1.269 3.091 ( 0.000 0.000 -5.881) 5.881 3.381 ( 0.000 0.000 0.061) 0.061 3.408 ( 0.000 0.000 1.276) 1.276 3.484 ( 0.000 0.000 3.345) 3.345 3.542 ( 0.000 0.000 5.374) 5.374 3.554 ( 0.000 0.000 -0.667) 0.667 3.675 ( 0.000 0.000 5.787) 5.787 3.694 ( 0.000 0.000 -3.263) 3.263 3.914 ( 0.000 0.000 -0.810) 0.810 4.012 ( 0.000 0.000 -6.398) 6.398 4.021 ( 0.000 0.000 10.450) 10.450 4.027 ( 0.000 0.000 -6.292) 6.292 4.272 ( 0.000 0.000 2.943) 2.943 4.416 ( 0.000 0.000 1.315) 1.315 4.532 ( 0.000 0.000 -3.796) 3.796 4.647 ( 0.000 0.000 -4.349) 4.349 4.670 ( 0.000 0.000 -8.432) 8.432 5.061 ( 0.000 0.000 2.671) 2.671 5.102 ( 0.000 0.000 1.342) 1.342 5.320 ( 0.000 0.000 4.159) 4.159 5.425 ( -0.000 -0.000 -1.012) 1.012 5.543 ( 0.000 0.000 7.124) 7.124 5.837 ( 0.000 0.000 -4.846) 4.846 6.198 ( 0.000 0.000 3.099) 3.099 6.372 ( 0.000 0.000 -3.725) 3.725 7.758 ( 0.000 0.000 4.161) 4.161 7.962 ( 0.000 0.000 -4.032) 4.032 8.236 ( 0.000 0.000 1.359) 1.359 8.282 ( 0.000 0.000 -0.656) 0.656 8.653 ( -0.000 -0.000 0.863) 0.863 8.669 ( 0.000 0.000 2.739) 2.739 8.695 ( 0.000 0.000 -0.787) 0.787 8.767 ( 0.000 0.000 2.605) 2.605 8.829 ( -0.000 -0.000 -3.572) 3.572 8.883 ( 0.000 0.000 -2.083) 2.083 9.179 ( 0.000 0.000 2.668) 2.668 9.300 ( 0.000 0.000 1.728) 1.728 9.327 ( 0.000 0.000 -3.238) 3.238 9.372 ( 0.000 0.000 -1.221) 1.221 9.499 ( 0.000 0.000 9.987) 9.987 9.708 ( 0.000 0.000 4.446) 4.446 9.790 ( 0.000 0.000 10.429) 10.429 9.877 ( 0.000 0.000 -2.473) 2.473 10.053 ( 0.000 0.000 -12.222) 12.222 10.429 ( 0.000 0.000 -16.779) 16.779 10.851 ( 0.000 0.000 8.402) 8.402 11.084 ( 0.000 0.000 9.179) 9.179 11.107 ( 0.000 0.000 6.818) 6.818 11.445 ( 0.000 0.000 -17.476) 17.476 11.492 ( 0.000 0.000 -3.329) 3.329 11.607 ( 0.000 0.000 -8.538) 8.538 12.330 ( -0.000 -0.000 13.825) 13.825 12.332 ( 0.000 0.000 7.149) 7.149 12.581 ( 0.000 0.000 -3.741) 3.741 12.768 ( 0.000 0.000 -6.045) 6.045 12.957 ( -0.000 -0.000 1.934) 1.934 13.038 ( 0.000 0.000 -1.476) 1.476 13.350 ( 0.000 0.000 2.475) 2.475 13.454 ( 0.000 0.000 -1.709) 1.709 13.481 ( 0.000 0.000 0.572) 0.572 13.517 ( 0.000 0.000 -0.957) 0.957 ======================= Grid point 121 (21/42) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 11.655 20.187 6.891) 24.307 0.935 ( 4.498 7.790 29.903) 31.227 1.249 ( 8.117 14.058 -6.538) 17.500 1.606 ( 19.949 34.554 4.959) 40.206 1.670 ( 15.230 26.379 -5.854) 31.017 2.158 ( -0.230 -0.399 -13.649) 13.657 2.623 ( -1.791 -3.102 2.152) 4.178 2.710 ( 0.834 1.444 3.931) 4.270 2.741 ( -2.649 -4.588 -1.946) 5.644 2.839 ( 4.172 7.226 4.504) 9.482 2.921 ( -0.029 -0.050 -3.989) 3.990 3.050 ( 2.146 3.717 -3.876) 5.783 3.297 ( 2.938 5.089 7.069) 9.192 3.558 ( 0.519 0.898 -5.606) 5.701 3.686 ( -6.838 -11.843 1.005) 13.712 3.731 ( -6.911 -11.971 -1.095) 13.866 3.838 ( -2.139 -3.705 4.568) 6.259 3.875 ( 0.158 0.274 4.645) 4.655 4.089 ( -1.049 -1.817 -6.763) 7.081 4.164 ( 1.457 2.524 -6.315) 6.955 4.370 ( -1.133 -1.963 -0.033) 2.267 4.380 ( -3.670 -6.356 3.485) 8.124 4.421 ( -2.010 -3.482 -1.458) 4.277 4.488 ( -5.268 -9.125 -1.838) 10.696 4.502 ( -8.571 -14.846 2.607) 17.340 4.629 ( -9.279 -16.071 -3.262) 18.842 4.725 ( 1.519 2.631 3.538) 4.664 4.860 ( 0.571 0.988 -2.097) 2.387 5.149 ( -1.556 -2.695 5.058) 5.939 5.214 ( -2.985 -5.170 4.815) 7.670 5.372 ( -0.998 -1.729 -0.593) 2.083 5.589 ( -6.015 -10.419 -2.926) 12.381 5.783 ( 3.454 5.982 2.873) 7.481 5.860 ( 3.489 6.043 4.484) 8.295 5.936 ( 1.985 3.439 -3.139) 5.061 6.000 ( 2.111 3.656 -1.392) 4.445 7.594 ( -0.886 -1.534 3.380) 3.817 7.771 ( -0.428 -0.742 -3.681) 3.780 7.851 ( 5.739 9.941 3.294) 11.942 8.019 ( 5.449 9.438 -3.330) 11.396 8.387 ( 3.993 6.917 1.600) 8.146 8.450 ( 3.729 6.458 -0.963) 7.519 8.647 ( 0.723 1.253 1.171) 1.861 8.704 ( 1.265 2.191 -1.114) 2.764 8.986 ( -2.118 -3.669 5.268) 6.760 9.103 ( 1.435 2.485 4.529) 5.361 9.157 ( 5.672 9.824 6.054) 12.858 9.271 ( -3.102 -5.373 -6.054) 8.669 9.313 ( -2.654 -4.596 0.383) 5.321 9.345 ( 0.142 0.246 -4.975) 4.983 9.443 ( 2.650 4.591 7.473) 9.162 9.498 ( 6.363 11.021 6.765) 14.412 9.692 ( 10.142 17.566 1.584) 20.345 9.866 ( 4.788 8.292 -9.880) 13.759 9.890 ( 5.821 10.081 -9.239) 14.862 10.258 ( 11.867 20.555 -24.807) 34.333 10.371 ( -7.849 -13.595 3.075) 15.997 10.451 ( -10.061 -17.427 -0.802) 20.138 10.900 ( 5.155 8.928 6.270) 12.066 11.117 ( 4.205 7.283 -1.919) 8.625 11.298 ( 1.181 2.045 3.661) 4.357 11.475 ( 3.150 5.456 -3.339) 7.131 12.579 ( -1.702 -2.947 2.331) 4.125 12.606 ( -0.456 -0.789 -0.113) 0.919 12.674 ( -2.571 -4.453 -1.781) 5.442 12.681 ( -1.399 -2.424 -1.735) 3.293 13.147 ( 2.243 3.885 1.043) 4.605 13.198 ( 2.884 4.996 -0.962) 5.848 13.255 ( -4.537 -7.859 2.364) 9.378 13.352 ( -3.583 -6.206 -1.968) 7.432 13.743 ( -2.303 -3.989 0.981) 4.709 13.792 ( -3.202 -5.546 -0.946) 6.473 ======================= Grid point 122 (22/42) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 8.476 10.456 22.208) 25.969 1.334 ( 16.404 17.673 4.265) 24.487 1.563 ( 12.773 13.820 -4.619) 19.377 2.018 ( 4.102 4.493 -15.902) 17.026 2.274 ( 22.144 25.322 0.786) 33.648 2.320 ( 14.963 17.572 0.028) 23.079 2.551 ( -2.942 -3.477 1.198) 4.709 2.613 ( -5.832 -6.065 -1.228) 8.504 2.750 ( 1.770 0.768 3.329) 3.848 2.879 ( -3.492 2.418 -0.816) 4.325 3.015 ( 8.188 1.166 1.013) 8.332 3.110 ( 2.265 1.528 -1.600) 3.166 3.426 ( -1.048 1.443 1.955) 2.646 3.456 ( -6.192 -7.032 1.326) 9.463 3.475 ( -5.365 -5.855 0.407) 7.952 3.619 ( 2.006 2.837 -3.273) 4.773 3.766 ( -2.511 -4.910 4.487) 7.109 3.871 ( -1.459 -0.780 4.706) 4.988 3.960 ( -11.728 -9.839 -2.450) 15.503 4.067 ( -7.776 -8.716 -2.976) 12.054 4.177 ( -8.640 -9.853 2.429) 13.328 4.244 ( -1.497 -1.052 -1.648) 2.463 4.281 ( -8.280 -9.115 -1.709) 12.432 4.350 ( -0.359 -4.618 -1.849) 4.987 4.381 ( -0.570 -8.635 -2.159) 8.919 4.445 ( -0.369 0.904 -4.380) 4.488 4.765 ( -0.497 3.405 4.904) 5.991 4.916 ( 2.007 2.117 -1.912) 3.488 5.050 ( -6.568 -3.970 8.044) 11.118 5.169 ( 2.158 -1.498 4.054) 4.830 5.357 ( -4.050 2.607 -4.888) 6.862 5.394 ( -5.618 -5.465 -5.125) 9.364 5.889 ( 1.987 3.276 1.603) 4.153 5.937 ( -1.972 3.213 0.512) 3.804 5.983 ( 2.098 0.947 2.446) 3.359 6.084 ( 7.736 -0.549 -1.642) 7.928 7.593 ( 3.678 -3.802 3.706) 6.459 7.782 ( 3.887 -3.326 -3.804) 6.375 8.038 ( 5.737 9.412 2.980) 11.418 8.185 ( 4.885 7.437 -2.808) 9.330 8.453 ( -7.197 12.631 1.621) 14.627 8.521 ( -6.329 12.428 -1.118) 13.992 8.761 ( 11.172 -1.538 1.421) 11.367 8.829 ( 11.415 -0.079 -1.321) 11.492 8.905 ( -2.937 -4.039 4.450) 6.688 9.139 ( -6.705 -4.698 -4.312) 9.253 9.167 ( -0.971 -2.183 2.204) 3.251 9.189 ( 3.621 4.270 4.414) 7.129 9.232 ( -0.235 -5.552 -1.140) 5.673 9.403 ( 3.045 5.349 -4.335) 7.528 9.537 ( 3.234 2.893 8.256) 9.327 9.587 ( 1.575 3.447 7.370) 8.287 9.966 ( -1.738 1.797 -8.735) 9.086 10.052 ( 0.636 1.013 -8.426) 8.510 10.094 ( -8.340 -10.955 -0.021) 13.768 10.142 ( -2.383 -4.343 -4.167) 6.473 10.312 ( 22.096 24.324 3.933) 33.096 10.531 ( 7.212 8.189 -4.706) 11.883 11.097 ( 7.627 9.376 5.088) 13.114 11.270 ( 4.807 6.889 -2.129) 8.666 11.309 ( -0.152 -0.807 5.035) 5.102 11.552 ( 1.742 1.842 -4.514) 5.178 12.512 ( -2.765 -3.236 2.947) 5.177 12.557 ( -5.237 -5.992 -0.218) 7.960 12.599 ( -0.117 0.070 -1.844) 1.849 12.643 ( -0.577 -1.144 -2.172) 2.522 13.111 ( -3.046 -7.996 1.825) 8.749 13.227 ( 2.652 3.321 1.428) 4.483 13.247 ( -4.406 -1.936 -3.607) 6.014 13.298 ( 3.552 4.208 -1.269) 5.651 13.658 ( -3.252 -3.578 0.282) 4.843 13.674 ( -4.466 -5.050 -0.239) 6.746 ======================= Grid point 123 (23/42) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 10.382 11.098 14.358) 20.907 1.764 ( 15.867 14.678 2.199) 21.727 1.903 ( 12.324 11.938 -2.764) 17.379 2.070 ( 1.595 1.718 -12.726) 12.940 2.431 ( -8.296 -6.401 0.630) 10.498 2.463 ( -3.167 -3.054 -0.724) 4.459 2.727 ( 10.318 7.353 1.152) 12.722 2.753 ( 9.895 7.636 1.540) 12.593 2.808 ( 5.662 1.553 -0.250) 5.877 2.851 ( 3.582 3.451 -1.234) 5.125 3.068 ( -3.573 -2.490 1.052) 4.480 3.133 ( -2.295 -0.493 -1.995) 3.080 3.266 ( -1.172 -5.236 1.891) 5.689 3.331 ( 3.027 -3.385 -1.195) 4.696 3.512 ( -5.154 -2.468 0.133) 5.716 3.571 ( -8.682 -3.940 -0.996) 9.587 3.640 ( -1.805 -5.484 3.272) 6.636 3.710 ( -3.678 -3.505 5.701) 7.637 3.829 ( -2.594 -5.702 -2.543) 6.761 3.940 ( -0.110 -3.166 0.496) 3.206 4.019 ( -1.399 -5.594 6.455) 8.655 4.089 ( -4.489 -0.956 -1.530) 4.838 4.238 ( -4.332 3.613 -3.871) 6.841 4.313 ( -1.478 0.441 0.908) 1.790 4.365 ( 3.618 -0.298 -6.606) 7.538 4.454 ( -1.084 2.897 -3.771) 4.877 4.768 ( -2.877 1.174 4.630) 5.577 4.850 ( -7.778 -0.774 0.517) 7.834 5.000 ( 2.239 -1.459 1.694) 3.164 5.174 ( -3.419 -6.442 -3.609) 8.138 5.237 ( 0.783 1.754 2.559) 3.199 5.407 ( -0.750 6.665 -2.595) 7.192 5.819 ( -10.151 -1.847 2.533) 10.624 5.897 ( -2.574 1.336 -0.973) 3.059 6.080 ( 6.151 -0.145 2.799) 6.760 6.209 ( 8.749 -3.493 -2.299) 9.697 7.631 ( 5.520 -4.767 3.900) 8.271 7.826 ( 5.636 -4.634 -3.816) 8.234 8.215 ( 6.667 4.448 2.085) 8.281 8.313 ( 4.056 2.483 -1.793) 5.082 8.458 ( -6.535 15.427 1.850) 16.856 8.543 ( -5.226 15.766 -1.550) 16.681 8.810 ( -2.632 -5.099 3.476) 6.709 8.881 ( 1.974 0.135 1.863) 2.718 8.976 ( 2.212 -1.509 -2.266) 3.508 8.981 ( -4.395 -4.558 -2.878) 6.955 9.136 ( 2.028 -2.541 1.804) 3.718 9.208 ( 4.812 -5.650 -1.647) 7.602 9.309 ( 3.050 3.784 4.007) 6.299 9.487 ( -3.092 6.216 -1.914) 7.201 9.582 ( -2.027 2.707 6.919) 7.701 9.651 ( 2.326 0.790 8.564) 8.909 9.804 ( -3.970 -7.509 2.069) 8.743 9.824 ( -2.905 -7.066 -0.807) 7.682 10.085 ( -1.581 5.136 -11.236) 12.455 10.290 ( 7.683 3.528 -14.917) 17.147 10.662 ( 7.423 3.499 6.057) 10.199 10.840 ( 13.429 14.619 2.739) 20.039 11.238 ( -3.947 -3.802 6.371) 8.404 11.312 ( 7.177 8.213 -2.075) 11.102 11.423 ( 4.152 5.954 -3.337) 7.989 11.577 ( 0.770 -0.007 -6.507) 6.552 12.398 ( -5.447 -5.173 4.939) 8.991 12.436 ( -3.157 -3.786 5.407) 7.317 12.594 ( -0.728 0.226 -2.852) 2.953 12.661 ( 3.037 0.477 -2.951) 4.262 13.006 ( -1.364 -6.941 1.608) 7.254 13.150 ( -5.079 -0.879 -3.737) 6.367 13.301 ( 2.383 2.493 2.072) 4.023 13.388 ( 2.919 3.085 -1.447) 4.487 13.560 ( -3.821 -3.717 0.385) 5.344 13.580 ( -2.796 -2.183 -0.532) 3.587 ======================= Grid point 124 (24/42) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 5.687 8.006 9.161) 13.430 2.067 ( 3.665 6.541 -3.814) 8.412 2.132 ( 4.428 4.603 -4.407) 7.760 2.152 ( 4.905 6.495 -0.731) 8.172 2.245 ( -6.259 -3.817 2.305) 7.685 2.397 ( -1.366 -2.320 -3.272) 4.238 2.747 ( 0.799 -2.791 1.101) 3.105 2.781 ( -0.096 -3.150 -0.185) 3.157 2.893 ( -2.362 -3.211 1.885) 4.409 2.980 ( 0.423 -1.997 0.492) 2.100 3.005 ( 4.800 -0.417 -0.489) 4.842 3.087 ( -1.231 -1.646 -5.080) 5.480 3.291 ( 5.013 -4.016 2.089) 6.755 3.380 ( 4.778 -4.993 1.318) 7.035 3.409 ( 1.831 -0.156 0.222) 1.851 3.490 ( 0.058 -2.811 -0.749) 2.910 3.530 ( -2.689 -6.234 2.032) 7.087 3.681 ( -0.059 -1.012 2.197) 2.420 3.712 ( -1.929 -5.329 -0.331) 5.677 3.937 ( -1.747 2.946 4.420) 5.592 3.985 ( 1.548 -2.997 8.749) 9.377 4.081 ( -2.838 7.102 -6.240) 9.870 4.192 ( -7.450 8.422 -3.910) 11.904 4.308 ( -1.726 3.346 -0.552) 3.805 4.461 ( -2.098 4.074 0.212) 4.587 4.482 ( 7.033 4.218 -4.396) 9.305 4.659 ( -6.678 -3.432 -2.470) 7.904 4.767 ( -4.946 3.268 -2.998) 6.643 5.015 ( 2.619 -3.930 2.150) 5.189 5.086 ( -0.350 -2.573 -2.158) 3.376 5.312 ( 2.975 3.099 5.546) 7.014 5.458 ( -0.888 6.172 -0.988) 6.314 5.622 ( -9.250 -1.698 5.605) 10.949 5.860 ( -2.287 0.909 -4.058) 4.746 6.152 ( 3.792 -2.566 2.474) 5.204 6.289 ( 6.157 -6.143 -2.890) 9.165 7.669 ( 4.593 -5.560 4.001) 8.247 7.866 ( 4.722 -5.718 -3.799) 8.332 8.303 ( -0.614 4.122 1.295) 4.364 8.359 ( -1.509 4.126 -0.971) 4.499 8.569 ( 4.588 8.078 2.215) 9.551 8.671 ( 4.268 10.721 -1.722) 11.667 8.732 ( -2.511 -1.543 1.965) 3.542 8.829 ( -5.797 -1.087 1.209) 6.021 8.840 ( -4.990 -5.686 -1.594) 7.731 8.938 ( -4.375 -0.489 -2.253) 4.945 9.191 ( 3.764 2.365 2.214) 4.966 9.287 ( 7.062 -1.130 -1.779) 7.370 9.298 ( -4.393 -1.767 2.321) 5.274 9.409 ( -7.079 0.098 -2.136) 7.395 9.521 ( -2.666 0.412 9.959) 10.318 9.684 ( 2.235 -0.952 4.862) 5.435 9.772 ( 1.510 -1.419 9.717) 9.935 9.863 ( 3.558 2.351 -3.248) 5.361 10.087 ( -2.428 3.020 -12.379) 12.971 10.404 ( 3.272 0.557 -16.644) 16.972 10.806 ( 5.891 2.028 8.887) 10.853 11.080 ( 3.609 5.580 8.071) 10.454 11.122 ( -3.668 -4.216 7.415) 9.285 11.447 ( 1.747 3.513 -15.579) 16.065 11.511 ( 0.335 3.903 -4.293) 5.812 11.595 ( 1.312 -0.103 -8.957) 9.053 12.310 ( -0.172 -2.070 11.877) 12.058 12.351 ( -2.744 -3.007 8.542) 9.462 12.586 ( -0.482 0.462 -3.583) 3.645 12.735 ( 4.069 0.734 -4.875) 6.393 12.919 ( -0.915 -6.541 2.620) 7.105 13.080 ( -2.830 0.984 -3.138) 4.339 13.350 ( 0.960 1.507 2.427) 3.014 13.450 ( 1.473 1.817 -1.616) 2.843 13.485 ( -1.559 -1.924 0.767) 2.592 13.527 ( -1.617 -0.981 -0.992) 2.136 ======================= Grid point 132 (25/42) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 7.844 13.586 15.474) 22.035 1.697 ( 11.386 19.721 2.880) 22.954 1.854 ( 9.253 16.026 -3.339) 18.804 2.065 ( 1.268 2.196 -13.432) 13.669 2.473 ( -4.609 -7.983 0.117) 9.218 2.476 ( -2.763 -4.786 0.021) 5.526 2.661 ( 9.439 16.348 1.123) 18.911 2.709 ( 9.196 15.928 -0.807) 18.409 2.751 ( -0.532 -0.921 2.406) 2.631 2.863 ( -2.287 -3.961 -2.042) 5.009 3.075 ( 3.119 5.402 1.278) 6.367 3.148 ( 1.468 2.542 -1.483) 3.289 3.254 ( -6.122 -10.604 0.387) 12.251 3.289 ( -4.692 -8.127 -1.070) 9.445 3.549 ( 1.311 2.271 2.307) 3.493 3.615 ( -6.449 -11.170 3.251) 13.301 3.635 ( -2.983 -5.168 -1.852) 6.248 3.772 ( -4.218 -7.306 5.511) 10.076 3.775 ( -5.891 -10.203 -3.431) 12.271 3.935 ( 0.796 1.378 1.828) 2.424 4.001 ( -4.466 -7.736 6.035) 10.781 4.125 ( -0.295 -0.510 -2.049) 2.132 4.287 ( 1.197 2.074 -3.222) 4.015 4.317 ( 1.131 1.958 2.134) 3.110 4.326 ( 0.146 0.253 -8.203) 8.208 4.486 ( 1.501 2.601 -3.607) 4.693 4.807 ( 0.415 0.719 4.962) 5.031 4.945 ( -3.633 -6.292 4.276) 8.431 4.948 ( 0.248 0.430 -1.645) 1.718 5.149 ( -1.692 -2.930 1.441) 3.677 5.265 ( -1.352 -2.342 -1.744) 3.218 5.453 ( 2.367 4.099 -4.692) 6.665 5.961 ( 1.583 2.742 0.620) 3.227 5.986 ( -0.189 -0.327 1.784) 1.824 5.998 ( -0.417 -0.722 -0.821) 1.170 6.008 ( -1.581 -2.738 1.229) 3.392 7.553 ( -0.191 -0.330 3.845) 3.864 7.748 ( -0.118 -0.205 -3.868) 3.876 8.179 ( 3.454 5.982 2.219) 7.255 8.286 ( 2.298 3.981 -2.016) 5.020 8.709 ( 3.409 5.904 2.516) 7.266 8.744 ( 2.059 3.567 1.673) 4.446 8.784 ( 5.802 10.049 -0.842) 11.634 8.823 ( -1.173 -2.031 2.638) 3.530 8.836 ( 2.394 4.146 -1.949) 5.169 9.010 ( -5.339 -9.247 -4.572) 11.616 9.096 ( -2.201 -3.812 1.138) 4.546 9.129 ( -2.292 -3.970 -0.324) 4.595 9.304 ( 4.127 7.148 5.377) 9.851 9.558 ( 5.564 9.638 -4.110) 11.864 9.601 ( 1.747 3.026 9.074) 9.723 9.646 ( 1.749 3.030 7.986) 8.719 9.792 ( -7.257 -12.569 -0.370) 14.519 9.814 ( -7.786 -13.485 0.905) 15.598 10.164 ( 1.991 3.449 -11.252) 11.936 10.204 ( 4.197 7.270 -14.745) 16.967 10.609 ( 3.942 6.827 6.373) 10.137 10.799 ( 10.669 18.480 1.816) 21.416 11.253 ( -2.642 -4.575 6.715) 8.544 11.292 ( 5.990 10.376 -0.431) 11.988 11.418 ( 4.357 7.547 -4.019) 9.596 11.569 ( 0.064 0.111 -6.384) 6.385 12.422 ( -4.360 -7.552 4.083) 9.629 12.443 ( -2.328 -4.032 4.519) 6.488 12.610 ( 0.564 0.977 -2.069) 2.357 12.626 ( -0.162 -0.281 -3.093) 3.110 12.981 ( -3.216 -5.571 2.945) 7.075 13.189 ( -2.127 -3.684 -4.925) 6.508 13.293 ( 1.889 3.272 2.015) 4.282 13.378 ( 2.275 3.941 -1.417) 4.766 13.574 ( -2.833 -4.906 0.433) 5.682 13.594 ( -1.813 -3.140 -0.432) 3.652 ======================= Grid point 133 (26/42) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 7.692 12.428 10.006) 17.713 2.054 ( 9.903 15.012 1.171) 18.022 2.117 ( 2.127 3.905 -8.961) 10.004 2.135 ( 6.504 9.975 -1.557) 12.010 2.304 ( -5.512 -5.610 1.397) 7.988 2.394 ( -2.152 -4.139 -1.946) 5.055 2.715 ( -0.741 -2.989 1.341) 3.358 2.765 ( -2.787 -4.469 -0.631) 5.305 2.841 ( 2.402 -3.742 0.621) 4.490 2.884 ( 5.621 1.548 -0.694) 5.871 3.032 ( -7.799 -7.065 1.044) 10.575 3.120 ( -5.046 -1.303 -3.153) 6.091 3.214 ( 2.910 1.237 -0.223) 3.170 3.241 ( 6.348 -4.185 -2.163) 7.905 3.395 ( -4.300 -7.394 5.133) 9.976 3.487 ( -3.361 -5.044 -1.093) 6.159 3.519 ( -1.988 -3.580 -1.122) 4.246 3.631 ( -1.445 -7.380 -5.218) 9.152 3.745 ( -1.319 2.364 8.961) 9.361 3.913 ( 0.660 -4.762 9.385) 10.545 3.984 ( 1.017 3.825 5.656) 6.903 4.184 ( 0.136 7.356 -5.854) 9.402 4.332 ( -0.625 4.979 -5.714) 7.605 4.341 ( 0.737 1.265 -8.682) 8.804 4.432 ( 5.675 8.631 1.823) 10.489 4.537 ( -0.172 5.800 -0.787) 5.856 4.763 ( -6.970 -1.040 2.760) 7.569 4.842 ( -1.542 -2.000 3.143) 4.032 4.935 ( 0.387 -4.556 -0.606) 4.612 5.073 ( -1.443 -3.371 -6.496) 7.459 5.303 ( 2.641 4.864 6.446) 8.496 5.525 ( 0.693 5.465 -2.881) 6.217 5.808 ( -13.697 0.621 3.338) 14.111 5.929 ( -4.449 1.712 -1.852) 5.114 6.042 ( 5.275 -3.448 0.625) 6.333 6.073 ( 9.388 -10.183 -0.457) 13.858 7.568 ( 2.525 -1.660 3.892) 4.927 7.764 ( 2.498 -1.691 -3.824) 4.871 8.285 ( 4.121 3.501 1.491) 5.609 8.359 ( 3.012 2.684 -1.425) 4.279 8.629 ( -5.416 -4.761 2.834) 7.748 8.776 ( -7.523 -3.175 -2.922) 8.672 8.786 ( -0.946 6.159 1.766) 6.477 8.875 ( -2.267 4.578 -1.775) 5.409 8.915 ( -1.565 5.237 1.270) 5.611 8.981 ( 0.072 1.829 -1.505) 2.369 9.082 ( 6.571 -2.487 1.043) 7.103 9.123 ( 8.381 -2.773 -0.677) 8.854 9.410 ( -2.857 6.482 5.402) 8.908 9.550 ( -8.915 -1.974 -0.097) 9.131 9.579 ( -4.583 -4.691 3.799) 7.579 9.639 ( 0.238 0.097 7.532) 7.536 9.707 ( 4.112 -2.236 9.232) 10.351 9.801 ( 8.089 6.369 -5.080) 11.480 10.173 ( -3.428 2.468 -12.174) 12.886 10.341 ( 5.166 2.265 -16.886) 17.803 10.732 ( 5.402 4.153 10.106) 12.188 11.075 ( 5.741 9.701 6.073) 12.804 11.136 ( -4.321 -6.743 8.142) 11.420 11.454 ( 2.965 5.813 -12.114) 13.760 11.542 ( 1.660 5.386 -5.947) 8.193 11.569 ( 1.222 -0.278 -9.646) 9.727 12.300 ( -2.325 -4.387 11.641) 12.656 12.363 ( -2.569 -3.806 7.541) 8.829 12.610 ( -1.328 1.708 -3.118) 3.795 12.665 ( 4.178 0.067 -3.033) 5.163 12.884 ( -2.253 -5.967 2.918) 7.014 13.123 ( -2.307 -1.514 -4.866) 5.594 13.348 ( 1.439 2.368 2.332) 3.622 13.443 ( 1.727 2.562 -1.524) 3.444 13.493 ( -2.154 -3.205 1.096) 4.014 13.543 ( -1.583 -1.686 -1.016) 2.526 ======================= Grid point 134 (27/42) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -3.713 6.430 7.231) 10.364 2.141 ( 2.279 -3.948 4.002) 6.066 2.149 ( -1.906 3.302 -7.383) 8.309 2.253 ( -3.405 5.898 0.866) 6.866 2.312 ( -3.885 6.730 -1.272) 7.874 2.343 ( 1.757 -3.042 -3.966) 5.298 2.692 ( 1.227 -2.126 0.891) 2.612 2.717 ( 1.573 -2.724 -0.177) 3.150 2.820 ( 2.764 -4.787 2.690) 6.148 2.900 ( 3.154 -5.463 0.780) 6.356 2.970 ( 2.502 -4.334 -1.872) 5.343 3.001 ( 2.366 -4.098 -5.632) 7.356 3.242 ( 0.516 -0.894 2.314) 2.534 3.267 ( 1.641 -2.842 0.175) 3.287 3.390 ( 1.338 -2.318 -0.020) 2.677 3.411 ( 2.265 -3.923 1.551) 4.788 3.490 ( -0.260 0.450 -1.632) 1.713 3.584 ( 2.313 -4.006 -6.141) 7.689 3.737 ( -1.493 2.585 9.797) 10.242 3.901 ( 2.584 -4.475 10.281) 11.506 4.018 ( -1.598 2.767 8.596) 9.170 4.221 ( -3.680 6.374 -10.674) 12.965 4.346 ( -1.083 1.875 -7.881) 8.174 4.366 ( -3.786 6.557 -5.604) 9.419 4.572 ( -3.449 5.973 0.699) 6.932 4.587 ( -2.397 4.153 0.790) 4.860 4.635 ( -2.195 3.802 1.255) 4.566 4.819 ( -0.223 0.386 1.260) 1.336 4.910 ( 3.523 -6.102 0.573) 7.069 5.048 ( 0.396 -0.687 -6.567) 6.615 5.382 ( -1.730 2.997 7.253) 8.036 5.564 ( -2.893 5.011 -1.347) 5.940 5.653 ( -3.014 5.221 5.596) 8.226 5.893 ( -1.478 2.559 -4.067) 5.027 6.071 ( 3.137 -5.434 0.470) 6.292 6.104 ( 7.233 -12.528 -0.853) 14.492 7.584 ( 1.678 -2.907 3.902) 5.148 7.780 ( 1.701 -2.947 -3.789) 5.092 8.357 ( -0.675 1.169 1.174) 1.789 8.416 ( -0.977 1.693 -1.174) 2.280 8.534 ( 2.657 -4.603 2.276) 5.782 8.659 ( 3.577 -6.196 -2.684) 7.641 8.831 ( -0.638 1.105 2.156) 2.505 8.888 ( -5.546 9.606 0.717) 11.115 8.919 ( -5.543 9.601 -0.534) 11.099 8.942 ( -0.463 0.803 -2.312) 2.491 9.172 ( 2.887 -5.001 1.285) 5.916 9.227 ( 3.272 -5.667 -1.021) 6.623 9.348 ( -4.327 7.495 2.408) 8.983 9.433 ( -1.709 2.961 -1.228) 3.633 9.559 ( -1.769 3.064 10.810) 11.374 9.645 ( 1.683 -2.915 5.101) 6.112 9.732 ( 1.734 -3.004 10.719) 11.266 9.928 ( -2.134 3.696 -6.017) 7.377 10.135 ( -0.861 1.492 -12.289) 12.409 10.396 ( 0.528 -0.915 -17.838) 17.870 10.828 ( -0.257 0.445 10.485) 10.498 11.033 ( 2.271 -3.934 9.143) 10.209 11.173 ( -2.017 3.494 10.006) 10.789 11.499 ( -1.143 1.980 -19.980) 20.110 11.561 ( -0.016 0.028 -9.208) 9.208 11.603 ( -1.060 1.836 -9.106) 9.349 12.272 ( 0.980 -1.698 15.530) 15.653 12.308 ( 0.786 -1.361 9.674) 9.801 12.608 ( -1.101 1.907 -3.446) 4.089 12.727 ( 1.069 -1.851 -6.348) 6.698 12.811 ( 2.374 -4.113 6.016) 7.664 13.096 ( -0.373 0.647 -4.814) 4.872 13.377 ( -0.702 1.215 2.468) 2.839 13.454 ( 0.758 -1.313 1.360) 2.037 13.477 ( -0.499 0.864 -1.605) 1.890 13.515 ( 0.148 -0.256 -1.140) 1.178 ======================= Grid point 144 (28/42) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 6.284 10.884 6.685) 14.236 2.093 ( -5.055 -8.755 4.037) 10.886 2.192 ( 2.410 4.175 -6.826) 8.357 2.290 ( 0.808 1.400 -2.718) 3.163 2.325 ( 1.875 3.248 -0.001) 3.751 2.390 ( 4.153 7.193 -1.434) 8.428 2.681 ( 0.422 0.731 1.053) 1.350 2.695 ( -1.034 -1.791 0.225) 2.080 2.750 ( -1.955 -3.386 2.220) 4.496 2.839 ( -5.966 -10.333 1.152) 11.987 2.884 ( 0.203 0.352 -3.180) 3.206 2.982 ( -5.379 -9.318 -5.040) 11.881 3.253 ( 1.012 1.753 -1.123) 2.315 3.260 ( 1.829 3.168 -0.957) 3.781 3.320 ( -0.042 -0.073 5.388) 5.389 3.392 ( -2.977 -5.156 0.653) 5.989 3.503 ( 0.270 0.468 -3.372) 3.415 3.539 ( -1.471 -2.548 -5.282) 6.046 3.780 ( 0.755 1.307 10.663) 10.769 3.838 ( -1.551 -2.687 10.705) 11.146 4.043 ( 1.004 1.740 9.577) 9.785 4.294 ( 1.895 3.281 -11.707) 12.305 4.340 ( -0.271 -0.469 -12.270) 12.282 4.441 ( 2.814 4.874 -6.442) 8.554 4.613 ( 4.343 7.523 3.385) 9.323 4.666 ( 4.170 7.222 0.117) 8.341 4.747 ( -1.683 -2.914 4.336) 5.488 4.748 ( -2.190 -3.793 5.006) 6.651 4.840 ( -3.311 -5.735 -0.548) 6.645 5.053 ( 0.250 0.432 -9.370) 9.383 5.409 ( 2.892 5.009 7.911) 9.800 5.619 ( 2.698 4.673 -1.202) 5.528 5.807 ( -2.552 -4.420 2.616) 5.735 5.874 ( -3.070 -5.318 2.318) 6.563 5.949 ( -0.306 -0.530 -2.616) 2.686 5.983 ( -0.818 -1.416 -1.939) 2.537 7.558 ( 0.060 0.104 3.845) 3.847 7.753 ( 0.035 0.061 -3.809) 3.810 8.360 ( 2.552 4.420 1.293) 5.265 8.429 ( 2.796 4.842 -1.453) 5.777 8.491 ( -4.036 -6.991 1.891) 8.291 8.595 ( -5.311 -9.199 -2.244) 10.857 8.839 ( 0.396 0.685 2.027) 2.176 8.947 ( 0.436 0.755 -2.274) 2.436 9.034 ( 0.824 1.427 0.873) 1.865 9.067 ( 1.651 2.860 1.058) 3.468 9.072 ( 1.068 1.849 -0.654) 2.234 9.111 ( 1.783 3.088 -0.725) 3.639 9.469 ( -1.324 -2.294 0.195) 2.656 9.474 ( -1.964 -3.402 -0.034) 3.928 9.561 ( 3.252 5.632 8.578) 10.765 9.650 ( -0.917 -1.589 9.213) 9.394 9.665 ( -0.743 -1.286 11.130) 11.229 9.971 ( 5.205 9.016 -8.280) 13.302 10.144 ( -2.787 -4.827 -10.688) 12.054 10.385 ( 1.011 1.751 -19.269) 19.375 10.830 ( 3.454 5.983 11.145) 13.112 10.992 ( -4.339 -7.515 9.879) 13.149 11.208 ( 2.209 3.826 10.444) 11.340 11.523 ( 0.927 1.605 -18.594) 18.686 11.548 ( -0.426 -0.738 -15.095) 15.119 11.627 ( 1.270 2.200 -7.589) 8.003 12.255 ( -0.051 -0.088 15.206) 15.206 12.295 ( -1.723 -2.985 11.404) 11.913 12.655 ( 0.918 1.590 -5.361) 5.667 12.672 ( 1.022 1.770 -2.192) 2.997 12.777 ( -2.826 -4.894 4.843) 7.442 13.103 ( -0.306 -0.530 -5.512) 5.546 13.390 ( 1.148 1.989 2.314) 3.260 13.440 ( -1.317 -2.282 1.787) 3.184 13.483 ( 0.929 1.609 -1.483) 2.377 13.515 ( -0.754 -1.307 -1.281) 1.979 ======================= Grid point 218 (29/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.000 -0.000 -14.804) 14.804 0.694 ( 0.000 -0.000 -14.804) 14.804 0.694 ( 0.000 -0.000 14.804) 14.804 0.694 ( 0.000 0.000 14.804) 14.804 1.683 ( 0.000 -0.000 -34.152) 34.152 1.683 ( -0.000 0.000 34.152) 34.152 2.759 ( -0.000 0.000 -4.107) 4.107 2.759 ( 0.000 0.000 4.107) 4.107 2.797 ( -0.000 0.000 -6.797) 6.797 2.797 ( 0.000 -0.000 -6.797) 6.797 2.797 ( 0.000 0.000 6.797) 6.797 2.797 ( -0.000 0.000 6.797) 6.797 3.453 ( 0.000 -0.000 -4.666) 4.666 3.453 ( 0.000 0.000 4.666) 4.666 3.955 ( 0.000 0.000 -5.377) 5.377 3.955 ( 0.000 0.000 -5.377) 5.377 3.955 ( 0.000 0.000 5.377) 5.377 3.955 ( 0.000 0.000 5.377) 5.377 4.069 ( -0.000 0.000 -2.951) 2.951 4.069 ( -0.000 -0.000 2.951) 2.951 4.439 ( 0.000 -0.000 -2.495) 2.495 4.439 ( 0.000 -0.000 -2.495) 2.495 4.439 ( 0.000 0.000 2.495) 2.495 4.439 ( -0.000 -0.000 2.495) 2.495 4.893 ( 0.000 0.000 -3.221) 3.221 4.893 ( 0.000 0.000 -3.221) 3.221 4.893 ( 0.000 0.000 3.221) 3.221 4.893 ( 0.000 0.000 3.221) 3.221 5.321 ( 0.000 -0.000 -2.699) 2.699 5.321 ( -0.000 -0.000 2.699) 2.699 5.727 ( 0.000 0.000 -6.001) 6.001 5.727 ( 0.000 0.000 -6.001) 6.001 5.727 ( 0.000 0.000 6.001) 6.001 5.727 ( 0.000 0.000 6.001) 6.001 6.010 ( 0.000 0.000 -17.689) 17.689 6.010 ( 0.000 0.000 17.689) 17.689 7.707 ( 0.000 0.000 -4.247) 4.247 7.707 ( 0.000 0.000 -4.247) 4.247 7.707 ( 0.000 -0.000 4.247) 4.247 7.707 ( 0.000 -0.000 4.247) 4.247 8.289 ( 0.000 -0.000 -2.106) 2.106 8.289 ( -0.000 -0.000 -2.106) 2.106 8.289 ( -0.000 0.000 2.106) 2.106 8.289 ( 0.000 0.000 2.106) 2.106 8.649 ( 0.000 -0.000 -0.834) 0.834 8.649 ( 0.000 0.000 0.834) 0.834 9.256 ( 0.000 0.000 -10.352) 10.352 9.256 ( 0.000 -0.000 -10.352) 10.352 9.256 ( -0.000 0.000 10.352) 10.352 9.256 ( 0.000 0.000 10.352) 10.352 9.456 ( 0.000 0.000 -7.597) 7.597 9.456 ( 0.000 0.000 -7.597) 7.597 9.456 ( 0.000 0.000 7.597) 7.597 9.456 ( 0.000 0.000 7.597) 7.597 9.552 ( 0.000 0.000 -4.863) 4.863 9.552 ( -0.000 -0.000 4.863) 4.863 10.841 ( 0.000 0.000 -6.743) 6.743 10.841 ( 0.000 0.000 -6.743) 6.743 10.841 ( -0.000 0.000 6.743) 6.743 10.841 ( 0.000 0.000 6.743) 6.743 11.209 ( 0.000 -0.000 -0.637) 0.637 11.209 ( 0.000 0.000 0.637) 0.637 12.702 ( -0.000 0.000 -3.054) 3.054 12.702 ( 0.000 -0.000 -3.054) 3.054 12.702 ( 0.000 0.000 3.054) 3.054 12.702 ( -0.000 0.000 3.054) 3.054 13.065 ( 0.000 0.000 -0.454) 0.454 13.065 ( 0.000 -0.000 0.454) 0.454 13.554 ( 0.000 0.000 -0.305) 0.305 13.554 ( 0.000 -0.000 0.305) 0.305 13.877 ( 0.000 -0.000 -2.311) 2.311 13.877 ( 0.000 0.000 2.311) 2.311 ======================= Grid point 220 (30/42) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 12.500 7.217 -12.059) 18.808 0.844 ( 12.500 7.217 12.059) 18.808 1.075 ( 26.384 15.233 -10.153) 32.112 1.075 ( 26.384 15.233 10.153) 32.112 1.694 ( 2.102 1.213 -30.995) 31.090 1.694 ( 2.102 1.213 30.995) 31.090 2.731 ( -2.421 -1.398 -3.752) 4.679 2.731 ( -2.421 -1.398 3.752) 4.679 2.805 ( 0.622 0.359 -5.947) 5.990 2.805 ( 0.622 0.359 5.947) 5.990 2.857 ( 5.149 2.973 -6.263) 8.636 2.857 ( 5.149 2.973 6.263) 8.636 3.426 ( -1.173 -0.677 -6.499) 6.639 3.426 ( -1.173 -0.677 6.499) 6.639 3.886 ( -8.581 -4.954 -0.201) 9.910 3.886 ( -8.581 -4.954 0.201) 9.910 3.976 ( 1.026 0.593 -5.327) 5.457 3.976 ( 1.026 0.593 5.327) 5.457 3.989 ( -2.162 -1.249 -2.664) 3.651 3.989 ( -2.162 -1.249 2.664) 3.651 4.421 ( -1.810 -1.045 -1.703) 2.696 4.421 ( -1.810 -1.045 1.703) 2.696 4.497 ( 1.972 1.139 -2.990) 3.758 4.497 ( 1.972 1.139 2.990) 3.758 4.775 ( -11.032 -6.369 -2.105) 12.912 4.775 ( -11.032 -6.369 2.105) 12.912 4.836 ( -3.353 -1.936 -1.219) 4.059 4.836 ( -3.353 -1.936 1.219) 4.059 5.246 ( -3.941 -2.275 -1.671) 4.848 5.246 ( -3.941 -2.275 1.671) 4.848 5.672 ( -12.090 -6.980 -9.520) 16.897 5.672 ( -12.090 -6.980 9.520) 16.897 5.792 ( 5.146 2.971 -5.003) 7.767 5.792 ( 5.146 2.971 5.003) 7.767 5.871 ( 1.766 1.019 -5.137) 5.527 5.871 ( 1.766 1.019 5.137) 5.527 7.712 ( 0.862 0.498 -4.581) 4.688 7.712 ( 0.862 0.498 4.581) 4.688 7.775 ( 5.772 3.333 -4.460) 8.020 7.775 ( 5.772 3.333 4.460) 8.020 8.328 ( 2.836 1.637 -1.970) 3.821 8.328 ( 2.836 1.637 1.970) 3.821 8.667 ( 2.229 1.287 -0.869) 2.716 8.667 ( 2.229 1.287 0.869) 2.716 8.978 ( 39.870 23.019 -18.811) 49.732 8.978 ( 39.870 23.019 18.811) 49.732 9.193 ( -3.974 -2.294 -8.551) 9.705 9.193 ( -3.974 -2.294 8.551) 9.705 9.235 ( -0.425 -0.246 -7.817) 7.833 9.235 ( -0.425 -0.246 7.817) 7.833 9.470 ( 3.182 1.837 -4.030) 5.454 9.470 ( 3.182 1.837 4.030) 5.454 9.546 ( 6.980 4.030 -9.735) 12.638 9.546 ( 6.980 4.030 9.735) 12.638 9.594 ( 4.089 2.361 -2.074) 5.157 9.594 ( 4.089 2.361 2.074) 5.157 10.662 ( -13.229 -7.638 -3.970) 15.783 10.662 ( -13.229 -7.638 3.970) 15.783 10.913 ( 6.073 3.506 -6.564) 9.605 10.913 ( 6.073 3.506 6.564) 9.605 11.306 ( 5.944 3.432 -3.215) 7.580 11.306 ( 5.944 3.432 3.215) 7.580 12.674 ( -2.245 -1.296 -2.362) 3.507 12.674 ( -2.245 -1.296 2.362) 3.507 12.677 ( -2.216 -1.279 -2.562) 3.621 12.677 ( -2.216 -1.279 2.562) 3.621 13.107 ( 3.467 2.001 -0.894) 4.101 13.107 ( 3.467 2.001 0.894) 4.101 13.444 ( -8.352 -4.822 -1.473) 9.756 13.444 ( -8.352 -4.822 1.473) 9.756 13.835 ( -3.441 -1.987 -1.994) 4.446 13.835 ( -3.441 -1.987 1.994) 4.446 ======================= Grid point 222 (31/42) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 17.582 10.151 -7.780) 21.742 1.188 ( 17.582 10.151 7.780) 21.742 1.522 ( 9.580 5.531 -21.885) 24.522 1.522 ( 9.580 5.531 21.885) 24.522 1.936 ( 23.010 13.285 -9.224) 28.126 1.936 ( 23.010 13.285 9.224) 28.126 2.653 ( -4.614 -2.664 -2.751) 5.996 2.653 ( -4.614 -2.664 2.751) 5.996 2.818 ( 0.466 0.269 -3.834) 3.872 2.818 ( 0.466 0.269 3.834) 3.872 2.999 ( 6.962 4.019 -4.007) 8.982 2.999 ( 6.962 4.019 4.007) 8.982 3.438 ( 1.813 1.047 -5.004) 5.425 3.438 ( 1.813 1.047 5.004) 5.425 3.645 ( -11.069 -6.391 -1.557) 12.876 3.645 ( -11.069 -6.391 1.557) 12.876 3.952 ( -1.571 -0.907 -7.179) 7.404 3.952 ( -1.571 -0.907 7.179) 7.404 3.997 ( -0.898 -0.518 -7.369) 7.442 3.997 ( -0.898 -0.518 7.369) 7.442 4.336 ( -8.629 -4.982 -1.487) 10.074 4.336 ( -8.629 -4.982 1.487) 10.074 4.380 ( -9.076 -5.240 -2.889) 10.871 4.380 ( -9.076 -5.240 2.889) 10.871 4.530 ( -8.583 -4.955 -0.682) 9.934 4.530 ( -8.583 -4.955 0.682) 9.934 4.821 ( 1.871 1.080 -3.930) 4.485 4.821 ( 1.871 1.080 3.930) 4.485 5.206 ( -0.102 -0.059 -2.360) 2.363 5.206 ( -0.102 -0.059 2.360) 2.363 5.394 ( -11.273 -6.509 -8.159) 15.363 5.394 ( -11.273 -6.509 8.159) 15.363 5.895 ( 2.552 1.474 -0.064) 2.948 5.895 ( 2.552 1.474 0.064) 2.948 5.981 ( 6.521 3.765 -1.587) 7.695 5.981 ( 6.521 3.765 1.587) 7.695 7.743 ( 1.862 1.075 -4.981) 5.425 7.743 ( 1.862 1.075 4.981) 5.425 7.940 ( 8.788 5.074 -4.638) 11.157 7.940 ( 8.788 5.074 4.638) 11.157 8.366 ( -0.029 -0.017 -1.954) 1.954 8.366 ( -0.029 -0.017 1.954) 1.954 8.775 ( 7.318 4.225 -1.030) 8.513 8.775 ( 7.318 4.225 1.030) 8.513 9.089 ( -4.547 -2.625 -7.151) 8.871 9.089 ( -4.547 -2.625 7.151) 8.871 9.235 ( 2.100 1.213 -6.285) 6.736 9.235 ( 2.100 1.213 6.285) 6.736 9.272 ( -2.530 -1.461 -2.737) 4.003 9.272 ( -2.530 -1.461 2.737) 4.003 9.668 ( 4.270 2.465 -7.471) 8.951 9.668 ( 4.270 2.465 7.471) 8.951 9.715 ( 7.567 4.369 -10.475) 13.641 9.715 ( 7.567 4.369 10.475) 13.641 10.027 ( 30.944 17.866 -13.098) 38.057 10.027 ( 30.944 17.866 13.098) 38.057 10.333 ( -15.601 -9.007 -1.342) 18.065 10.333 ( -15.601 -9.007 1.342) 18.065 11.081 ( 8.419 4.861 -5.707) 11.273 11.081 ( 8.419 4.861 5.707) 11.273 11.410 ( 3.055 1.764 -5.437) 6.481 11.410 ( 3.055 1.764 5.437) 6.481 12.608 ( -3.527 -2.036 -0.696) 4.131 12.608 ( -3.527 -2.036 0.696) 4.131 12.621 ( -2.415 -1.395 -2.161) 3.529 12.621 ( -2.415 -1.395 2.161) 3.529 13.199 ( 4.524 2.612 -1.606) 5.465 13.199 ( 4.524 2.612 1.606) 5.465 13.261 ( -7.270 -4.197 -1.092) 8.466 13.261 ( -7.270 -4.197 1.092) 8.466 13.738 ( -5.055 -2.918 -1.118) 5.943 13.738 ( -5.055 -2.918 1.118) 5.943 ======================= Grid point 224 (32/42) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 15.065 8.698 -1.743) 17.483 1.572 ( 15.065 8.698 1.743) 17.483 1.682 ( 9.086 5.246 -15.158) 18.434 1.682 ( 9.086 5.246 15.158) 18.434 2.483 ( 16.366 9.449 -0.417) 18.902 2.483 ( 16.366 9.449 0.417) 18.902 2.545 ( 1.530 0.883 -0.495) 1.835 2.545 ( 1.530 0.883 0.495) 1.835 2.824 ( 0.043 0.025 -1.571) 1.572 2.824 ( 0.043 0.025 1.571) 1.572 3.119 ( 1.880 1.085 -0.891) 2.346 3.119 ( 1.880 1.085 0.891) 2.346 3.371 ( -5.612 -3.240 -0.071) 6.481 3.371 ( -5.612 -3.240 0.071) 6.481 3.549 ( -0.083 -0.048 -2.881) 2.882 3.549 ( -0.083 -0.048 2.881) 2.882 3.822 ( -9.585 -5.534 -2.810) 11.419 3.822 ( -9.585 -5.534 2.810) 11.419 3.937 ( -2.516 -1.453 -7.449) 7.995 3.937 ( -2.516 -1.453 7.449) 7.995 4.161 ( -4.842 -2.796 -2.893) 6.296 4.161 ( -4.842 -2.796 2.893) 6.296 4.257 ( -3.659 -2.112 -6.311) 7.595 4.257 ( -3.659 -2.112 6.311) 7.595 4.366 ( -5.342 -3.084 -0.238) 6.174 4.366 ( -5.342 -3.084 0.238) 6.174 4.853 ( -0.686 -0.396 -4.301) 4.373 4.853 ( -0.686 -0.396 4.301) 4.373 5.139 ( -6.558 -3.786 -7.697) 10.798 5.139 ( -6.558 -3.786 7.697) 10.798 5.275 ( 1.740 1.004 -2.040) 2.863 5.275 ( 1.740 1.004 2.040) 2.863 5.886 ( -3.004 -1.734 -0.399) 3.491 5.886 ( -3.004 -1.734 0.399) 3.491 6.129 ( 6.246 3.606 -4.202) 8.347 6.129 ( 6.246 3.606 4.202) 8.347 7.790 ( 2.341 1.351 -5.274) 5.926 7.790 ( 2.341 1.351 5.274) 5.926 8.155 ( 10.579 6.108 -4.014) 12.858 8.155 ( 10.579 6.108 4.014) 12.858 8.338 ( -1.822 -1.052 -1.877) 2.820 8.338 ( -1.822 -1.052 1.877) 2.820 8.919 ( 4.002 2.311 -2.376) 5.196 8.919 ( 4.002 2.311 2.376) 5.196 8.980 ( -5.282 -3.050 -5.115) 7.960 8.980 ( -5.282 -3.050 5.115) 7.960 9.225 ( -0.681 -0.393 -2.720) 2.832 9.225 ( -0.681 -0.393 2.720) 2.832 9.319 ( 4.670 2.696 -4.162) 6.812 9.319 ( 4.670 2.696 4.162) 6.812 9.731 ( 1.850 1.068 -10.093) 10.316 9.731 ( 1.850 1.068 10.093) 10.316 9.863 ( 3.458 1.997 -11.773) 12.432 9.863 ( 3.458 1.997 11.773) 12.432 10.016 ( -9.508 -5.490 -2.139) 11.186 10.016 ( -9.508 -5.490 2.139) 11.186 10.581 ( 19.263 11.122 -1.375) 22.285 10.581 ( 19.263 11.122 1.375) 22.285 11.248 ( 5.901 3.407 -3.566) 7.690 11.248 ( 5.901 3.407 3.566) 7.690 11.439 ( -0.100 -0.057 -7.153) 7.154 11.439 ( -0.100 -0.057 7.153) 7.154 12.536 ( -2.766 -1.597 -3.212) 4.530 12.536 ( -2.766 -1.597 3.212) 4.530 12.581 ( -1.057 -0.610 -4.135) 4.311 12.581 ( -1.057 -0.610 4.135) 4.311 13.129 ( -4.832 -2.790 -0.251) 5.586 13.129 ( -4.832 -2.790 0.251) 5.586 13.297 ( 4.044 2.335 -2.068) 5.107 13.297 ( 4.044 2.335 2.068) 5.107 13.626 ( -4.845 -2.797 -0.158) 5.597 13.626 ( -4.845 -2.797 0.158) 5.597 ======================= Grid point 226 (33/42) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 6.585 3.802 -14.743) 16.588 1.780 ( 6.585 3.802 14.743) 16.588 1.976 ( 13.122 7.576 -1.462) 15.222 1.976 ( 13.122 7.576 1.462) 15.222 2.385 ( -6.159 -3.556 -2.610) 7.576 2.385 ( -6.159 -3.556 2.610) 7.576 2.809 ( -0.782 -0.451 -1.199) 1.501 2.809 ( -0.782 -0.451 1.199) 1.501 2.921 ( 10.751 6.207 -2.591) 12.682 2.921 ( 10.751 6.207 2.591) 12.682 3.042 ( -4.872 -2.813 -1.716) 5.882 3.042 ( -4.872 -2.813 1.716) 5.882 3.386 ( 4.249 2.453 -1.473) 5.122 3.386 ( 4.249 2.453 1.473) 5.122 3.445 ( -4.066 -2.348 -1.027) 4.806 3.445 ( -4.066 -2.348 1.027) 4.806 3.732 ( -2.142 -1.237 -4.945) 5.529 3.732 ( -2.142 -1.237 4.945) 5.529 3.871 ( -2.909 -1.679 -9.213) 9.806 3.871 ( -2.909 -1.679 9.213) 9.806 4.016 ( -6.966 -4.022 -2.954) 8.569 4.016 ( -6.966 -4.022 2.954) 8.569 4.224 ( -0.289 -0.167 -8.661) 8.667 4.224 ( -0.289 -0.167 8.661) 8.667 4.354 ( 3.992 2.305 -0.366) 4.624 4.354 ( 3.992 2.305 0.366) 4.624 4.737 ( -8.669 -5.005 -1.385) 10.105 4.737 ( -8.669 -5.005 1.385) 10.105 5.083 ( 0.907 0.524 -2.157) 2.398 5.083 ( 0.907 0.524 2.157) 2.398 5.341 ( 3.400 1.963 -1.634) 4.253 5.341 ( 3.400 1.963 1.634) 4.253 5.784 ( -5.505 -3.178 -4.484) 7.779 5.784 ( -5.505 -3.178 4.484) 7.779 6.240 ( 3.618 2.089 -4.661) 6.259 6.240 ( 3.618 2.089 4.661) 6.259 7.839 ( 1.839 1.062 -5.494) 5.890 7.839 ( 1.839 1.062 5.494) 5.890 8.280 ( -1.139 -0.658 -1.508) 2.001 8.280 ( -1.139 -0.658 1.508) 2.001 8.429 ( 12.035 6.949 -2.991) 14.215 8.429 ( 12.035 6.949 2.991) 14.215 8.873 ( -3.929 -2.268 -3.457) 5.704 8.873 ( -3.929 -2.268 3.457) 5.704 8.913 ( -4.872 -2.813 -3.128) 6.437 8.913 ( -4.872 -2.813 3.128) 6.437 9.234 ( 1.044 0.603 -3.749) 3.938 9.234 ( 1.044 0.603 3.749) 3.938 9.366 ( -1.181 -0.682 -1.964) 2.391 9.366 ( -1.181 -0.682 1.964) 2.391 9.765 ( 1.346 0.777 -8.774) 8.911 9.765 ( 1.346 0.777 8.774) 8.911 9.794 ( -2.218 -1.280 -1.781) 3.119 9.794 ( -2.218 -1.280 1.781) 3.119 10.032 ( 3.691 2.131 -16.082) 16.637 10.032 ( 3.691 2.131 16.082) 16.637 10.919 ( 12.016 6.937 -8.104) 16.068 10.919 ( 12.016 6.937 8.104) 16.068 11.292 ( -2.551 -1.473 -1.233) 3.193 11.292 ( -2.551 -1.473 1.233) 3.193 11.442 ( 1.056 0.610 -5.226) 5.367 11.442 ( 1.056 0.610 5.226) 5.367 12.491 ( -1.323 -0.764 -5.944) 6.137 12.491 ( -1.323 -0.764 5.944) 6.137 12.578 ( 0.662 0.382 -8.562) 8.596 12.578 ( 0.662 0.382 8.562) 8.596 13.039 ( -3.207 -1.852 -0.776) 3.784 13.039 ( -3.207 -1.852 0.776) 3.784 13.372 ( 2.693 1.555 -2.523) 4.005 13.372 ( 2.693 1.555 2.523) 4.005 13.536 ( -3.140 -1.813 -0.692) 3.691 13.536 ( -3.140 -1.813 0.692) 3.691 ======================= Grid point 228 (34/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 0.000 0.000 -11.763) 11.763 1.865 ( 0.000 0.000 11.763) 11.763 2.145 ( 0.000 0.000 -1.018) 1.018 2.145 ( 0.000 0.000 1.018) 1.018 2.296 ( 0.000 0.000 -5.444) 5.444 2.296 ( 0.000 0.000 5.444) 5.444 2.790 ( 0.000 0.000 -0.894) 0.894 2.790 ( 0.000 0.000 0.894) 0.894 2.969 ( 0.000 0.000 -5.766) 5.766 2.969 ( 0.000 0.000 5.766) 5.766 3.020 ( -0.000 -0.000 -1.909) 1.909 3.020 ( 0.000 0.000 1.909) 1.909 3.401 ( 0.000 0.000 -1.416) 1.416 3.401 ( 0.000 0.000 1.416) 1.416 3.533 ( 0.000 0.000 -1.570) 1.570 3.533 ( 0.000 0.000 1.570) 1.570 3.639 ( 0.000 0.000 -3.584) 3.584 3.639 ( 0.000 0.000 3.584) 3.584 3.842 ( 0.000 0.000 -9.667) 9.667 3.842 ( 0.000 0.000 9.667) 9.667 3.927 ( 0.000 0.000 -2.957) 2.957 3.927 ( 0.000 0.000 2.957) 2.957 4.226 ( 0.000 0.000 -8.195) 8.195 4.226 ( 0.000 0.000 8.195) 8.195 4.459 ( 0.000 0.000 -3.014) 3.014 4.459 ( -0.000 -0.000 3.014) 3.014 4.578 ( 0.000 0.000 -0.818) 0.818 4.578 ( 0.000 0.000 0.818) 0.818 5.104 ( 0.000 0.000 -1.295) 1.295 5.104 ( 0.000 0.000 1.295) 1.295 5.391 ( 0.000 0.000 -2.554) 2.554 5.391 ( 0.000 0.000 2.554) 2.554 5.704 ( 0.000 0.000 -7.994) 7.994 5.704 ( 0.000 0.000 7.994) 7.994 6.281 ( 0.000 0.000 -4.802) 4.802 6.281 ( 0.000 0.000 4.802) 4.802 7.861 ( 0.000 0.000 -5.583) 5.583 7.861 ( 0.000 0.000 5.583) 5.583 8.263 ( 0.000 0.000 -1.229) 1.229 8.263 ( 0.000 0.000 1.229) 1.229 8.674 ( -0.000 -0.000 -1.146) 1.146 8.674 ( 0.000 0.000 1.146) 1.146 8.743 ( 0.000 0.000 -4.356) 4.356 8.743 ( -0.000 -0.000 4.356) 4.356 8.829 ( 0.000 0.000 -3.139) 3.139 8.829 ( 0.000 0.000 3.139) 3.139 9.249 ( 0.000 0.000 -4.065) 4.065 9.249 ( 0.000 0.000 4.065) 4.065 9.339 ( 0.000 0.000 -1.921) 1.921 9.339 ( -0.000 -0.000 1.921) 1.921 9.763 ( 0.000 0.000 -15.182) 15.182 9.763 ( 0.000 0.000 15.182) 15.182 9.805 ( 0.000 0.000 -4.569) 4.569 9.805 ( 0.000 0.000 4.569) 4.569 10.076 ( 0.000 0.000 -17.140) 17.140 10.076 ( -0.000 -0.000 17.140) 17.140 11.098 ( 0.000 0.000 -15.742) 15.742 11.098 ( -0.000 -0.000 15.742) 15.742 11.207 ( 0.000 0.000 -0.481) 0.481 11.207 ( 0.000 0.000 0.481) 0.481 11.460 ( 0.000 0.000 -3.175) 3.175 11.460 ( 0.000 0.000 3.175) 3.175 12.476 ( 0.000 0.000 -6.535) 6.535 12.476 ( 0.000 0.000 6.535) 6.535 12.590 ( 0.000 0.000 -11.398) 11.398 12.590 ( 0.000 0.000 11.398) 11.398 13.000 ( 0.000 0.000 -2.163) 2.163 13.000 ( 0.000 0.000 2.163) 2.163 13.407 ( 0.000 0.000 -2.832) 2.832 13.407 ( 0.000 0.000 2.832) 2.832 13.497 ( 0.000 0.000 -0.951) 0.951 13.497 ( 0.000 0.000 0.951) 0.951 ======================= Grid point 242 (35/42) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 9.621 16.663 -9.210) 21.332 1.083 ( 9.621 16.663 9.210) 21.332 1.448 ( 8.943 15.489 -17.635) 25.117 1.448 ( 8.943 15.489 17.635) 25.117 1.819 ( 9.632 16.684 -16.290) 25.229 1.819 ( 9.632 16.684 16.290) 25.229 2.679 ( -2.301 -3.986 -3.151) 5.577 2.679 ( -2.301 -3.986 3.151) 5.577 2.819 ( 0.502 0.870 -5.705) 5.792 2.819 ( 0.502 0.870 5.705) 5.792 2.949 ( 3.407 5.901 -5.800) 8.948 2.949 ( 3.407 5.901 5.800) 8.948 3.436 ( 1.515 2.625 -6.421) 7.101 3.436 ( 1.515 2.625 6.421) 7.101 3.709 ( -7.025 -12.168 -1.167) 14.099 3.709 ( -7.025 -12.168 1.167) 14.099 3.951 ( -1.383 -2.395 -6.553) 7.113 3.951 ( -1.383 -2.395 6.553) 7.113 4.006 ( 0.887 1.537 -8.002) 8.197 4.006 ( 0.887 1.537 8.002) 8.197 4.393 ( -1.438 -2.490 -1.475) 3.231 4.393 ( -1.438 -2.490 1.475) 3.231 4.442 ( -4.568 -7.912 -2.675) 9.520 4.442 ( -4.568 -7.912 2.675) 9.520 4.561 ( -9.362 -16.216 -3.285) 19.010 4.561 ( -9.362 -16.216 3.285) 19.010 4.801 ( 1.074 1.861 -3.634) 4.222 4.801 ( 1.074 1.861 3.634) 4.222 5.224 ( 0.260 0.450 -3.081) 3.125 5.224 ( 0.260 0.450 3.081) 3.125 5.474 ( -6.902 -11.955 -7.973) 15.941 5.474 ( -6.902 -11.955 7.973) 15.941 5.858 ( 2.695 4.668 -4.255) 6.867 5.858 ( 2.695 4.668 4.255) 6.867 5.950 ( 2.802 4.854 -3.785) 6.763 5.950 ( 2.802 4.854 3.785) 6.763 7.681 ( -0.627 -1.087 -4.897) 5.055 7.681 ( -0.627 -1.087 4.897) 5.055 7.935 ( 5.652 9.790 -4.632) 12.217 7.935 ( 5.652 9.790 4.632) 12.217 8.422 ( 3.861 6.687 -1.703) 7.907 8.422 ( 3.861 6.687 1.703) 7.907 8.676 ( 0.972 1.684 -1.562) 2.494 8.676 ( 0.972 1.684 1.562) 2.494 9.124 ( -2.650 -4.590 -7.846) 9.469 9.124 ( -2.650 -4.590 7.846) 9.469 9.219 ( 0.816 1.414 -6.339) 6.545 9.219 ( 0.816 1.414 6.339) 6.545 9.285 ( -0.392 -0.679 -4.172) 4.245 9.285 ( -0.392 -0.679 4.172) 4.245 9.641 ( 3.702 6.413 -11.527) 13.701 9.641 ( 3.702 6.413 11.527) 13.701 9.670 ( 4.184 7.248 -9.364) 12.559 9.670 ( 4.184 7.248 9.364) 12.559 9.840 ( 18.679 32.352 -13.364) 39.676 9.840 ( 18.679 32.352 13.364) 39.676 10.424 ( -9.098 -15.758 -1.994) 18.305 10.424 ( -9.098 -15.758 1.994) 18.305 11.032 ( 4.816 8.342 -6.066) 11.383 11.032 ( 4.816 8.342 6.066) 11.383 11.389 ( 2.291 3.967 -4.919) 6.722 11.389 ( 2.291 3.967 4.919) 6.722 12.630 ( -1.917 -3.321 -2.162) 4.402 12.630 ( -1.917 -3.321 2.162) 4.402 12.634 ( -1.536 -2.660 -2.823) 4.171 12.634 ( -1.536 -2.660 2.823) 4.171 13.173 ( 2.600 4.504 -1.409) 5.389 13.173 ( 2.600 4.504 1.409) 5.389 13.306 ( -4.693 -8.128 -2.508) 9.715 13.306 ( -4.693 -8.128 2.508) 9.715 13.768 ( -2.741 -4.747 -1.370) 5.650 13.768 ( -2.741 -4.747 1.370) 5.650 ======================= Grid point 244 (36/42) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 13.751 15.853 -5.666) 21.738 1.442 ( 13.751 15.853 5.666) 21.738 1.617 ( 4.863 4.904 -22.954) 23.971 1.617 ( 4.863 4.904 22.954) 23.971 2.299 ( 19.232 22.142 -1.559) 29.370 2.299 ( 19.232 22.142 1.559) 29.370 2.582 ( -4.294 -4.709 -1.713) 6.599 2.582 ( -4.294 -4.709 1.713) 6.599 2.828 ( -0.296 0.292 -3.819) 3.841 2.828 ( -0.296 0.292 3.819) 3.841 3.061 ( 4.778 2.296 -2.953) 6.067 3.061 ( 4.778 2.296 2.953) 6.067 3.450 ( -8.650 -6.626 -0.876) 10.931 3.450 ( -8.650 -6.626 0.876) 10.931 3.541 ( 3.121 2.672 -4.230) 5.897 3.541 ( 3.121 2.672 4.230) 5.897 3.873 ( -4.171 -7.026 -5.544) 9.874 3.873 ( -4.171 -7.026 5.544) 9.874 3.987 ( -4.926 -2.706 -5.582) 7.922 3.987 ( -4.926 -2.706 5.582) 7.922 4.217 ( -7.423 -5.699 -1.095) 9.423 4.217 ( -7.423 -5.699 1.095) 9.423 4.275 ( -4.370 -8.603 -2.805) 10.049 4.275 ( -4.370 -8.603 2.805) 10.049 4.388 ( -0.827 -3.808 -1.624) 4.221 4.388 ( -0.827 -3.808 1.624) 4.221 4.858 ( 1.388 2.592 -3.926) 4.904 4.858 ( 1.388 2.592 3.926) 4.904 5.224 ( -6.553 -3.663 -7.762) 10.799 5.224 ( -6.553 -3.663 7.762) 10.799 5.274 ( -1.122 -1.298 -5.340) 5.609 5.274 ( -1.122 -1.298 5.340) 5.609 5.925 ( -0.830 2.388 -1.591) 2.987 5.925 ( -0.830 2.388 1.591) 2.987 6.040 ( 5.579 1.120 -2.716) 6.305 6.040 ( 5.579 1.120 2.716) 6.305 7.687 ( 3.857 -3.556 -5.237) 7.413 7.687 ( 3.857 -3.556 5.237) 7.413 8.113 ( 5.323 8.492 -4.059) 10.813 8.113 ( 5.323 8.492 4.059) 10.813 8.490 ( -6.867 12.549 -1.852) 14.424 8.490 ( -6.867 12.549 1.852) 14.424 8.795 ( 11.426 -0.836 -1.843) 11.603 8.795 ( 11.426 -0.836 1.843) 11.603 9.022 ( -4.217 -4.784 -6.567) 9.154 9.022 ( -4.217 -4.784 6.567) 9.154 9.208 ( -1.660 -4.497 -1.597) 5.053 9.208 ( -1.660 -4.497 1.597) 5.053 9.297 ( 3.397 5.194 -5.821) 8.509 9.297 ( 3.397 5.194 5.821) 8.509 9.742 ( 1.070 5.043 -11.091) 12.231 9.742 ( 1.070 5.043 11.091) 12.231 9.806 ( 5.772 4.413 -12.621) 14.563 9.806 ( 5.772 4.413 12.621) 14.563 10.106 ( -10.860 -13.189 -0.854) 17.106 10.106 ( -10.860 -13.189 0.854) 17.106 10.415 ( 17.441 19.920 -6.046) 27.158 10.415 ( 17.441 19.920 6.046) 27.158 11.201 ( 5.657 7.089 -4.616) 10.176 11.201 ( 5.657 7.089 4.616) 10.176 11.434 ( 0.550 0.343 -6.666) 6.697 11.434 ( 0.550 0.343 6.666) 6.697 12.562 ( -2.514 -2.413 -1.481) 3.786 12.562 ( -2.514 -2.413 1.481) 3.786 12.585 ( -1.209 -2.242 -3.342) 4.202 12.585 ( -1.209 -2.242 3.342) 4.202 13.167 ( -4.199 -5.079 -3.664) 7.540 13.167 ( -4.199 -5.079 3.664) 7.540 13.265 ( 3.306 3.894 -1.942) 5.465 13.265 ( 3.306 3.894 1.942) 5.465 13.666 ( -3.893 -4.315 -0.495) 5.833 13.666 ( -3.893 -4.315 0.495) 5.833 ======================= Grid point 246 (37/42) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 5.683 7.337 -15.802) 18.325 1.730 ( 5.683 7.337 15.802) 18.325 1.844 ( 13.768 11.875 -1.565) 18.250 1.844 ( 13.768 11.875 1.565) 18.250 2.447 ( -5.794 -4.653 -0.858) 7.481 2.447 ( -5.794 -4.653 0.858) 7.481 2.756 ( 12.419 8.941 -1.286) 15.357 2.756 ( 12.419 8.941 1.286) 15.357 2.821 ( 1.924 0.320 -1.606) 2.527 2.821 ( 1.924 0.320 1.606) 2.527 3.096 ( -3.221 -1.595 -1.670) 3.963 3.096 ( -3.221 -1.595 1.670) 3.963 3.300 ( 1.414 -5.110 -1.663) 5.557 3.300 ( 1.414 -5.110 1.663) 5.557 3.535 ( -7.184 -2.563 -1.868) 7.853 3.535 ( -7.184 -2.563 1.868) 7.853 3.726 ( -1.970 -6.769 -4.270) 8.242 3.726 ( -1.970 -6.769 4.270) 8.242 3.872 ( -2.235 -1.949 -6.163) 6.839 3.872 ( -2.235 -1.949 6.163) 6.839 4.130 ( -4.506 0.585 -5.226) 6.925 4.130 ( -4.506 0.585 5.226) 6.925 4.189 ( 1.322 -3.374 -9.193) 9.882 4.189 ( 1.322 -3.374 9.193) 9.882 4.375 ( -0.501 4.242 -3.294) 5.394 4.375 ( -0.501 4.242 3.294) 5.394 4.841 ( -6.311 -0.736 -2.294) 6.755 4.841 ( -6.311 -0.736 2.294) 6.755 5.067 ( -1.976 -4.486 -5.020) 7.016 5.067 ( -1.976 -4.486 5.020) 7.016 5.329 ( 2.214 4.557 -4.824) 6.996 5.329 ( 2.214 4.557 4.824) 6.996 5.868 ( -6.437 -0.121 -2.028) 6.750 5.868 ( -6.437 -0.121 2.028) 6.750 6.148 ( 7.028 -1.919 -3.532) 8.096 6.148 ( 7.028 -1.919 3.532) 8.096 7.729 ( 5.641 -4.706 -5.381) 9.106 7.729 ( 5.641 -4.706 5.381) 9.106 8.266 ( 5.431 3.384 -2.717) 6.952 8.266 ( 5.431 3.384 2.717) 6.952 8.502 ( -5.973 15.705 -2.342) 16.965 8.502 ( -5.973 15.705 2.342) 16.965 8.897 ( -4.244 -5.860 -4.695) 8.626 8.897 ( -4.244 -5.860 4.695) 8.626 8.929 ( 2.837 -0.196 -2.641) 3.881 8.929 ( 2.837 -0.196 2.641) 3.881 9.173 ( 3.459 -4.065 -1.806) 5.635 9.173 ( 3.459 -4.065 1.806) 5.635 9.406 ( 0.160 5.885 -5.084) 7.779 9.406 ( 0.160 5.885 5.084) 7.779 9.759 ( -1.633 -2.018 -2.393) 3.530 9.759 ( -1.633 -2.018 2.393) 3.530 9.833 ( -3.515 -1.036 -8.399) 9.164 9.833 ( -3.515 -1.036 8.399) 9.164 9.977 ( 4.603 0.917 -14.282) 15.033 9.977 ( 4.603 0.917 14.282) 15.033 10.800 ( 12.062 11.051 -6.171) 17.484 10.800 ( 12.062 11.051 6.171) 17.484 11.316 ( 0.583 3.164 -1.776) 3.675 11.316 ( 0.583 3.164 1.776) 3.675 11.425 ( 0.402 -1.338 -7.066) 7.202 11.425 ( 0.402 -1.338 7.066) 7.202 12.509 ( -1.869 -0.958 -5.336) 5.735 12.509 ( -1.869 -0.958 5.336) 5.735 12.562 ( 0.617 -1.275 -6.408) 6.562 12.562 ( 0.617 -1.275 6.408) 6.562 13.066 ( -3.129 -3.632 -4.072) 6.290 13.066 ( -3.129 -3.632 4.072) 6.290 13.348 ( 2.710 2.863 -2.385) 4.608 13.348 ( 2.710 2.863 2.385) 4.608 13.569 ( -3.392 -2.936 -0.519) 4.516 13.569 ( -3.392 -2.936 0.519) 4.516 ======================= Grid point 248 (38/42) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 2.738 5.082 -12.364) 13.645 1.867 ( 2.738 5.082 12.364) 13.645 2.129 ( 6.536 8.252 -1.321) 10.609 2.129 ( 6.536 8.252 1.321) 10.609 2.316 ( -4.128 -3.621 -4.311) 6.981 2.316 ( -4.128 -3.621 4.311) 6.981 2.770 ( 0.136 -3.292 -0.959) 3.431 2.770 ( 0.136 -3.292 0.959) 3.431 2.952 ( 2.572 -1.919 -3.473) 4.728 2.952 ( 2.572 -1.919 3.473) 4.728 3.013 ( -1.930 -1.808 -1.923) 3.270 3.013 ( -1.930 -1.808 1.923) 3.270 3.334 ( 5.249 -4.444 -2.659) 7.374 3.334 ( 5.249 -4.444 2.659) 7.374 3.468 ( 2.636 0.572 -2.040) 3.382 3.468 ( 2.636 0.572 2.040) 3.382 3.593 ( -2.533 -10.678 -4.590) 11.896 3.593 ( -2.533 -10.678 4.590) 11.896 3.882 ( -0.975 4.864 -9.905) 11.078 3.882 ( -0.975 4.864 9.905) 11.078 4.065 ( -6.501 5.815 -4.966) 10.037 4.065 ( -6.501 5.815 4.966) 10.037 4.201 ( 1.858 -1.452 -8.381) 8.706 4.201 ( 1.858 -1.452 8.381) 8.706 4.456 ( 2.574 7.166 -1.021) 7.682 4.456 ( 2.574 7.166 1.021) 7.682 4.677 ( -9.646 -0.552 -4.177) 10.526 4.677 ( -9.646 -0.552 4.177) 10.526 5.055 ( 2.879 -3.640 -1.539) 4.890 5.055 ( 2.879 -3.640 1.539) 4.890 5.410 ( 1.146 4.983 -3.818) 6.381 5.410 ( 1.146 4.983 3.818) 6.381 5.751 ( -5.600 -0.159 -6.482) 8.567 5.751 ( -5.600 -0.159 6.482) 8.567 6.218 ( 4.800 -4.389 -3.783) 7.524 6.218 ( 4.800 -4.389 3.783) 7.524 7.769 ( 4.693 -5.649 -5.427) 9.132 7.769 ( 4.693 -5.649 5.427) 9.132 8.333 ( -0.962 4.013 -1.531) 4.401 8.333 ( -0.962 4.013 1.531) 4.401 8.623 ( 4.608 9.592 -2.848) 11.016 8.623 ( 4.608 9.592 2.848) 11.016 8.782 ( -4.054 -4.370 -2.853) 6.608 8.782 ( -4.054 -4.370 2.853) 6.608 8.884 ( -5.047 -0.334 -2.901) 5.830 8.884 ( -5.047 -0.334 2.901) 5.830 9.242 ( 5.653 0.698 -2.603) 6.262 9.242 ( 5.653 0.698 2.603) 6.262 9.354 ( -6.626 -0.795 -3.012) 7.322 9.354 ( -6.626 -0.795 3.012) 7.322 9.765 ( 2.960 0.480 -8.945) 9.434 9.765 ( 2.960 0.480 8.945) 9.434 9.807 ( -2.059 1.337 -11.315) 11.579 9.807 ( -2.059 1.337 11.315) 11.579 10.053 ( 2.728 -0.103 -17.028) 17.245 10.053 ( 2.728 -0.103 17.028) 17.245 11.045 ( 7.695 5.710 -13.088) 16.221 11.045 ( 7.695 5.710 13.088) 16.221 11.261 ( -5.551 -1.706 -3.603) 6.834 11.261 ( -5.551 -1.706 3.603) 6.834 11.448 ( 1.390 0.047 -1.734) 2.222 11.448 ( 1.390 0.047 1.734) 2.222 12.482 ( -0.797 -0.042 -6.649) 6.697 12.482 ( -0.797 -0.042 6.649) 6.697 12.573 ( 1.381 -0.944 -10.750) 10.879 12.573 ( 1.381 -0.944 10.750) 10.879 12.999 ( -1.146 -2.184 -4.596) 5.216 12.999 ( -1.146 -2.184 4.596) 5.216 13.405 ( 1.220 1.697 -2.736) 3.443 13.405 ( 1.220 1.697 2.736) 3.443 13.505 ( -1.639 -1.345 -1.129) 2.402 13.505 ( -1.639 -1.345 1.129) 2.402 ======================= Grid point 264 (39/42) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 4.054 7.022 -18.999) 20.656 1.728 ( 4.054 7.022 18.999) 20.656 1.772 ( 10.346 17.919 -4.337) 21.141 1.772 ( 10.346 17.919 4.337) 21.141 2.475 ( -3.662 -6.342 -0.099) 7.324 2.475 ( -3.662 -6.342 0.099) 7.324 2.686 ( 9.289 16.089 -1.315) 18.624 2.686 ( 9.289 16.089 1.315) 18.624 2.809 ( -1.399 -2.423 -3.076) 4.157 2.809 ( -1.399 -2.423 3.076) 4.157 3.110 ( 1.898 3.288 -2.053) 4.316 3.110 ( 1.898 3.288 2.053) 4.316 3.267 ( -5.640 -9.769 -0.971) 11.322 3.267 ( -5.640 -9.769 0.971) 11.322 3.595 ( -1.704 -2.951 -2.126) 4.016 3.595 ( -1.704 -2.951 2.126) 4.016 3.695 ( -6.319 -10.945 -4.313) 13.355 3.695 ( -6.319 -10.945 4.313) 13.355 3.895 ( -0.576 -0.998 -5.559) 5.677 3.895 ( -0.576 -0.998 5.559) 5.677 4.151 ( -1.959 -3.393 -8.556) 9.410 4.151 ( -1.959 -3.393 8.556) 9.410 4.169 ( 0.152 0.264 -6.040) 6.048 4.169 ( 0.152 0.264 6.040) 6.048 4.401 ( 2.047 3.546 -4.603) 6.161 4.401 ( 2.047 3.546 4.603) 6.161 4.896 ( 0.438 0.759 -3.560) 3.666 4.896 ( 0.438 0.759 3.560) 3.666 5.064 ( -5.211 -9.025 -6.849) 12.470 5.064 ( -5.211 -9.025 6.849) 12.470 5.338 ( 2.656 4.601 -6.175) 8.146 5.338 ( 2.656 4.601 6.175) 8.146 5.978 ( 0.614 1.064 -1.062) 1.624 5.978 ( 0.614 1.064 1.062) 1.624 6.016 ( -1.041 -1.803 -0.681) 2.191 6.016 ( -1.041 -1.803 0.681) 2.191 7.651 ( -0.137 -0.237 -5.408) 5.415 7.651 ( -0.137 -0.237 5.408) 5.415 8.234 ( 2.857 4.949 -2.972) 6.441 8.234 ( 2.857 4.949 2.972) 6.441 8.757 ( 5.328 9.229 -1.909) 10.826 8.757 ( 5.328 9.229 1.909) 10.826 8.788 ( 2.214 3.834 -2.544) 5.107 8.788 ( 2.214 3.834 2.544) 5.107 8.905 ( -3.945 -6.834 -5.226) 9.464 8.905 ( -3.945 -6.834 5.226) 9.464 9.117 ( -2.383 -4.128 -0.831) 4.839 9.117 ( -2.383 -4.128 0.831) 4.839 9.437 ( 5.067 8.777 -7.079) 12.362 9.437 ( 5.067 8.777 7.079) 12.362 9.766 ( -4.259 -7.377 -3.523) 9.218 9.766 ( -4.259 -7.377 3.523) 9.218 9.889 ( 2.605 4.512 -15.164) 16.034 9.889 ( 2.605 4.512 15.164) 16.034 9.910 ( -1.475 -2.554 -11.297) 11.675 9.910 ( -1.475 -2.554 11.297) 11.675 10.750 ( 8.580 14.861 -6.239) 18.259 10.750 ( 8.580 14.861 6.239) 18.259 11.329 ( 3.317 5.745 -3.995) 7.744 11.329 ( 3.317 5.745 3.995) 7.744 11.413 ( -1.502 -2.602 -8.555) 9.067 11.413 ( -1.502 -2.602 8.555) 9.067 12.528 ( -0.674 -1.168 -5.618) 5.777 12.528 ( -0.674 -1.168 5.618) 5.777 12.543 ( -1.054 -1.826 -4.955) 5.385 12.543 ( -1.054 -1.826 4.955) 5.385 13.074 ( -2.634 -4.563 -5.869) 7.887 13.074 ( -2.634 -4.563 5.869) 7.887 13.339 ( 2.130 3.690 -2.352) 4.867 13.339 ( 2.130 3.690 2.352) 4.867 13.584 ( -2.331 -4.038 -0.514) 4.691 13.584 ( -2.331 -4.038 0.514) 4.691 ======================= Grid point 266 (40/42) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 4.207 7.769 -13.380) 16.034 1.871 ( 4.207 7.769 13.380) 16.034 2.098 ( 9.204 13.544 -2.195) 16.522 2.098 ( 9.204 13.544 2.195) 16.522 2.346 ( -4.426 -5.698 -2.573) 7.660 2.346 ( -4.426 -5.698 2.573) 7.660 2.745 ( -1.696 -3.823 -1.391) 4.407 2.745 ( -1.696 -3.823 1.391) 4.407 2.862 ( 3.960 -1.169 -1.317) 4.334 2.862 ( 3.960 -1.169 1.317) 4.334 3.064 ( -7.207 -5.419 -2.230) 9.288 3.064 ( -7.207 -5.419 2.230) 9.288 3.212 ( 5.185 -1.147 -0.570) 5.341 3.212 ( 5.185 -1.147 0.570) 5.341 3.475 ( -3.759 -2.738 -1.172) 4.796 3.475 ( -3.759 -2.738 1.172) 4.796 3.532 ( -1.695 -9.011 -3.908) 9.967 3.532 ( -1.695 -9.011 3.908) 9.967 3.947 ( 0.177 5.716 -9.682) 11.245 3.947 ( 0.177 5.716 9.682) 11.245 4.120 ( 0.843 -2.229 -10.265) 10.537 4.120 ( 0.843 -2.229 10.265) 10.537 4.195 ( 0.195 3.741 -6.044) 7.111 4.195 ( 0.195 3.741 6.044) 7.111 4.501 ( 2.425 8.237 -3.089) 9.125 4.501 ( 2.425 8.237 3.089) 9.125 4.834 ( -8.368 0.151 -3.827) 9.203 4.834 ( -8.368 0.151 3.827) 9.203 4.963 ( 2.364 -6.130 -3.809) 7.594 4.963 ( 2.364 -6.130 3.809) 7.594 5.435 ( 2.624 6.174 -6.014) 9.010 5.435 ( 2.624 6.174 6.014) 9.010 5.878 ( -9.073 0.959 -3.205) 9.670 5.878 ( -9.073 0.959 3.205) 9.670 6.058 ( 7.048 -6.981 -0.891) 9.960 6.058 ( 7.048 -6.981 0.891) 9.960 7.666 ( 2.548 -1.687 -5.422) 6.224 7.666 ( 2.548 -1.687 5.422) 6.224 8.322 ( 3.559 3.016 -2.039) 5.091 8.322 ( 3.559 3.016 2.039) 5.091 8.702 ( -6.495 -4.868 -4.057) 9.074 8.702 ( -6.495 -4.868 4.057) 9.074 8.830 ( -1.331 6.095 -2.450) 6.702 8.830 ( -1.331 6.095 2.450) 6.702 8.947 ( -0.948 3.654 -1.751) 4.161 8.947 ( -0.948 3.654 1.751) 4.161 9.105 ( 7.421 -2.639 -1.087) 7.950 9.105 ( 7.421 -2.639 1.087) 7.950 9.510 ( -9.273 2.427 -3.560) 10.226 9.510 ( -9.273 2.427 3.560) 10.226 9.673 ( 7.269 -1.027 -5.918) 9.430 9.673 ( 7.269 -1.027 5.918) 9.430 9.883 ( -3.630 2.966 -15.051) 15.764 9.883 ( -3.630 2.966 15.051) 15.764 9.987 ( 4.641 -0.276 -16.923) 17.550 9.987 ( 4.641 -0.276 16.923) 17.550 10.987 ( 6.888 8.302 -13.320) 17.140 10.987 ( 6.888 8.302 13.320) 17.140 11.327 ( -4.528 -2.901 -8.763) 10.281 11.327 ( -4.528 -2.901 8.763) 10.281 11.420 ( 2.492 1.523 -3.615) 4.648 11.420 ( 2.492 1.523 3.615) 4.648 12.502 ( -1.535 0.152 -7.358) 7.518 12.502 ( -1.535 0.152 7.358) 7.518 12.536 ( 1.543 -1.329 -9.203) 9.426 12.536 ( 1.543 -1.329 9.203) 9.426 12.997 ( -1.836 -3.301 -7.039) 7.988 12.997 ( -1.836 -3.301 7.039) 7.988 13.401 ( 1.613 2.504 -2.606) 3.957 13.401 ( 1.613 2.504 2.606) 3.957 13.518 ( -1.874 -2.324 -1.356) 3.279 13.518 ( -1.874 -2.324 1.356) 3.279 ======================= Grid point 268 (41/42) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( -2.772 4.800 -10.053) 11.480 1.964 ( -2.772 4.800 10.053) 11.480 2.243 ( 2.012 -3.486 -5.583) 6.882 2.243 ( 2.012 -3.486 5.583) 6.882 2.280 ( -3.758 6.510 -1.655) 7.697 2.280 ( -3.758 6.510 1.655) 7.697 2.709 ( 1.322 -2.290 -0.665) 2.726 2.709 ( 1.322 -2.290 0.665) 2.726 2.896 ( 2.575 -4.459 -4.719) 6.985 2.896 ( 2.575 -4.459 4.719) 6.985 2.928 ( 3.070 -5.318 -1.948) 6.442 2.928 ( 3.070 -5.318 1.948) 6.442 3.256 ( 1.390 -2.407 -0.910) 2.925 3.256 ( 1.390 -2.407 0.910) 2.925 3.451 ( 1.107 -1.917 -2.172) 3.101 3.451 ( 1.107 -1.917 2.172) 3.101 3.464 ( 1.633 -2.828 -5.751) 6.613 3.464 ( 1.633 -2.828 5.751) 6.613 3.975 ( -2.345 4.062 -12.966) 13.789 3.975 ( -2.345 4.062 12.966) 13.789 4.118 ( 1.011 -1.751 -9.598) 9.809 4.118 ( 1.011 -1.751 9.598) 9.809 4.222 ( -2.283 3.955 -6.993) 8.352 4.222 ( -2.283 3.955 6.993) 8.352 4.587 ( -3.445 5.966 -0.610) 6.916 4.587 ( -3.445 5.966 0.610) 6.916 4.734 ( -3.271 5.665 -6.807) 9.441 4.734 ( -3.271 5.665 6.807) 9.441 4.959 ( 3.404 -5.896 -3.122) 7.489 4.959 ( 3.404 -5.896 3.122) 7.489 5.506 ( -2.470 4.278 -4.667) 6.796 5.506 ( -2.470 4.278 4.667) 6.796 5.783 ( -2.136 3.699 -6.607) 7.868 5.783 ( -2.136 3.699 6.607) 7.868 6.085 ( 5.148 -8.917 -0.913) 10.337 6.085 ( 5.148 -8.917 0.913) 10.337 7.683 ( 1.715 -2.971 -5.408) 6.404 7.683 ( 1.715 -2.971 5.408) 6.404 8.386 ( -0.775 1.343 -1.621) 2.243 8.386 ( -0.775 1.343 1.621) 2.243 8.594 ( 3.107 -5.382 -3.427) 7.096 8.594 ( 3.107 -5.382 3.427) 7.096 8.885 ( -0.521 0.903 -3.036) 3.210 8.885 ( -0.521 0.903 3.036) 3.210 8.904 ( -5.553 9.618 -0.850) 11.138 8.904 ( -5.553 9.618 0.850) 11.138 9.201 ( 3.066 -5.310 -1.485) 6.309 9.201 ( 3.066 -5.310 1.485) 6.309 9.398 ( -3.141 5.440 -2.259) 6.676 9.398 ( -3.141 5.440 2.259) 6.676 9.781 ( 0.071 -0.123 -7.831) 7.832 9.781 ( 0.071 -0.123 7.831) 7.832 9.838 ( -1.653 2.863 -15.778) 16.121 9.838 ( -1.653 2.863 15.778) 16.121 10.026 ( 1.500 -2.598 -17.656) 17.909 10.026 ( 1.500 -2.598 17.656) 17.909 11.115 ( -0.802 1.390 -17.501) 17.575 11.115 ( -0.802 1.390 17.501) 17.575 11.239 ( 0.110 -0.190 -8.682) 8.685 11.239 ( 0.110 -0.190 8.682) 8.685 11.448 ( -0.054 0.093 -5.333) 5.334 11.448 ( -0.054 0.093 5.333) 5.334 12.490 ( -0.448 0.776 -7.846) 7.897 12.490 ( -0.448 0.776 7.846) 7.897 12.546 ( 0.991 -1.716 -11.569) 11.737 12.546 ( 0.991 -1.716 11.569) 11.737 12.963 ( 0.799 -1.384 -7.941) 8.100 12.963 ( 0.799 -1.384 7.941) 8.100 13.432 ( -0.600 1.039 -2.738) 2.989 13.432 ( -0.600 1.039 2.738) 2.989 13.486 ( 0.369 -0.639 -1.667) 1.823 13.486 ( 0.369 -0.639 1.667) 1.823 ======================= Grid point 288 (42/42) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 4.322 7.486 -9.265) 12.671 2.022 ( 4.322 7.486 9.265) 12.672 2.194 ( -3.381 -5.855 -5.574) 8.762 2.194 ( -3.381 -5.855 5.574) 8.762 2.354 ( 4.239 7.341 -1.979) 8.705 2.354 ( 4.239 7.341 1.979) 8.705 2.696 ( -0.117 -0.203 -0.295) 0.377 2.696 ( -0.117 -0.203 0.295) 0.377 2.811 ( -1.055 -1.827 -3.665) 4.229 2.811 ( -1.055 -1.827 3.665) 4.229 2.888 ( -5.621 -9.737 -3.822) 11.875 2.888 ( -5.621 -9.737 3.822) 11.875 3.240 ( 1.043 1.807 -0.271) 2.104 3.240 ( 1.043 1.807 0.271) 2.104 3.432 ( -0.930 -1.610 -5.537) 5.841 3.432 ( -0.930 -1.610 5.537) 5.841 3.437 ( -0.983 -1.703 -3.148) 3.712 3.437 ( -0.983 -1.703 3.148) 3.712 4.026 ( 1.423 2.464 -13.114) 13.419 4.026 ( 1.423 2.464 13.114) 13.419 4.081 ( -0.969 -1.678 -13.069) 13.212 4.081 ( -0.969 -1.678 13.069) 13.212 4.266 ( 1.469 2.544 -10.336) 10.745 4.266 ( 1.469 2.544 10.336) 10.745 4.659 ( 4.336 7.510 -1.078) 8.738 4.659 ( 4.336 7.510 1.078) 8.738 4.816 ( -2.749 -4.762 -2.043) 5.866 4.816 ( -2.749 -4.762 2.043) 5.866 4.871 ( -0.429 -0.744 -8.107) 8.152 4.871 ( -0.429 -0.744 8.107) 8.152 5.550 ( 2.869 4.970 -5.622) 8.034 5.550 ( 2.869 4.970 5.622) 8.034 5.879 ( -1.435 -2.485 -4.046) 4.960 5.879 ( -1.435 -2.485 4.046) 4.960 5.931 ( -1.859 -3.219 -3.036) 4.799 5.931 ( -1.859 -3.219 3.036) 4.799 7.655 ( 0.043 0.074 -5.401) 5.401 7.655 ( 0.043 0.074 5.401) 5.401 8.393 ( 2.638 4.569 -1.915) 5.612 8.393 ( 2.638 4.569 1.915) 5.612 8.541 ( -4.657 -8.067 -2.853) 9.742 8.541 ( -4.657 -8.067 2.853) 9.742 8.892 ( 0.426 0.739 -2.942) 3.063 8.892 ( 0.426 0.739 2.942) 3.063 9.054 ( 0.940 1.628 -1.039) 2.148 9.054 ( 0.940 1.628 1.039) 2.148 9.091 ( 1.682 2.914 -1.196) 3.571 9.091 ( 1.682 2.914 1.196) 3.571 9.472 ( -1.617 -2.802 -0.116) 3.237 9.472 ( -1.617 -2.802 0.116) 3.237 9.768 ( 4.071 7.051 -11.066) 13.738 9.768 ( 4.071 7.051 11.066) 13.738 9.889 ( -1.738 -3.011 -13.560) 13.999 9.889 ( -1.738 -3.011 13.560) 13.999 9.982 ( 0.122 0.212 -19.335) 19.336 9.982 ( 0.122 0.212 19.335) 19.336 11.121 ( 3.372 5.841 -16.817) 18.119 11.121 ( 3.372 5.841 16.817) 18.119 11.242 ( -2.911 -5.042 -14.508) 15.633 11.242 ( -2.911 -5.042 14.508) 15.633 11.450 ( 0.581 1.006 -9.523) 9.593 11.450 ( 0.581 1.006 9.523) 9.593 12.507 ( 0.023 0.040 -9.218) 9.218 12.507 ( 0.023 0.040 9.218) 9.218 12.519 ( -0.156 -0.270 -10.919) 10.924 12.519 ( -0.156 -0.270 10.919) 10.924 12.950 ( -0.811 -1.405 -9.267) 9.408 12.950 ( -0.811 -1.405 9.267) 9.408 13.442 ( 1.021 1.769 -2.540) 3.259 13.442 ( 1.021 1.769 2.540) 3.259 13.480 ( -0.965 -1.671 -2.039) 2.807 13.480 ( -0.965 -1.671 2.039) 2.807 =================== 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 3/28800 10.0 1058.357 1058.357 380.561 0.000 0.000 -0.000 3/28800 20.0 307.819 307.819 163.096 0.000 0.000 -0.000 3/28800 30.0 121.466 121.466 64.670 0.000 0.000 -0.000 3/28800 40.0 66.570 66.570 34.384 0.000 0.000 -0.000 3/28800 50.0 43.642 43.642 22.253 0.000 0.000 -0.000 3/28800 60.0 31.574 31.574 16.180 0.000 0.000 -0.000 3/28800 70.0 24.258 24.258 12.627 0.000 0.000 -0.000 3/28800 80.0 19.423 19.423 10.319 0.000 0.000 -0.000 3/28800 90.0 16.041 16.041 8.710 0.000 0.000 -0.000 3/28800 100.0 13.577 13.577 7.528 0.000 0.000 -0.000 3/28800 110.0 11.723 11.723 6.628 0.000 0.000 -0.000 3/28800 120.0 10.291 10.291 5.921 0.000 0.000 -0.000 3/28800 130.0 9.159 9.159 5.352 0.000 0.000 -0.000 3/28800 140.0 8.245 8.245 4.885 0.000 0.000 -0.000 3/28800 150.0 7.495 7.495 4.494 0.000 0.000 -0.000 3/28800 160.0 6.870 6.870 4.163 0.000 0.000 -0.000 3/28800 170.0 6.342 6.342 3.879 0.000 0.000 -0.000 3/28800 180.0 5.891 5.891 3.632 0.000 0.000 -0.000 3/28800 190.0 5.500 5.500 3.416 0.000 0.000 -0.000 3/28800 200.0 5.160 5.160 3.225 0.000 0.000 -0.000 3/28800 210.0 4.860 4.860 3.055 0.000 0.000 -0.000 3/28800 220.0 4.594 4.594 2.902 0.000 0.000 -0.000 3/28800 230.0 4.357 4.357 2.765 0.000 0.000 -0.000 3/28800 240.0 4.143 4.143 2.640 0.000 0.000 -0.000 3/28800 250.0 3.950 3.950 2.526 0.000 0.000 -0.000 3/28800 260.0 3.775 3.775 2.422 0.000 0.000 -0.000 3/28800 270.0 3.616 3.616 2.326 0.000 0.000 -0.000 3/28800 280.0 3.469 3.469 2.238 0.000 0.000 -0.000 3/28800 290.0 3.335 3.335 2.157 0.000 0.000 -0.000 3/28800 300.0 3.211 3.211 2.081 0.000 0.000 -0.000 3/28800 310.0 3.096 3.096 2.011 0.000 0.000 -0.000 3/28800 320.0 2.989 2.989 1.945 0.000 0.000 -0.000 3/28800 330.0 2.890 2.890 1.883 0.000 0.000 -0.000 3/28800 340.0 2.797 2.797 1.826 0.000 0.000 -0.000 3/28800 350.0 2.710 2.710 1.772 0.000 0.000 -0.000 3/28800 360.0 2.629 2.629 1.721 0.000 0.000 -0.000 3/28800 370.0 2.552 2.552 1.673 0.000 0.000 -0.000 3/28800 380.0 2.480 2.480 1.627 0.000 0.000 -0.000 3/28800 390.0 2.412 2.412 1.584 0.000 0.000 -0.000 3/28800 400.0 2.347 2.347 1.543 0.000 0.000 -0.000 3/28800 410.0 2.286 2.286 1.505 0.000 0.000 -0.000 3/28800 420.0 2.229 2.229 1.468 0.000 0.000 -0.000 3/28800 430.0 2.174 2.174 1.433 0.000 0.000 -0.000 3/28800 440.0 2.122 2.122 1.400 0.000 0.000 -0.000 3/28800 450.0 2.072 2.072 1.368 0.000 0.000 -0.000 3/28800 460.0 2.025 2.025 1.337 0.000 0.000 -0.000 3/28800 470.0 1.980 1.980 1.308 0.000 0.000 -0.000 3/28800 480.0 1.936 1.936 1.281 0.000 0.000 -0.000 3/28800 490.0 1.895 1.895 1.254 0.000 0.000 -0.000 3/28800 500.0 1.856 1.856 1.228 0.000 0.000 -0.000 3/28800 510.0 1.818 1.818 1.204 0.000 0.000 -0.000 3/28800 520.0 1.781 1.781 1.180 0.000 0.000 -0.000 3/28800 530.0 1.746 1.746 1.158 0.000 0.000 -0.000 3/28800 540.0 1.713 1.713 1.136 0.000 0.000 -0.000 3/28800 550.0 1.681 1.681 1.115 0.000 0.000 -0.000 3/28800 560.0 1.650 1.650 1.095 0.000 0.000 -0.000 3/28800 570.0 1.620 1.620 1.075 0.000 0.000 -0.000 3/28800 580.0 1.591 1.591 1.057 0.000 0.000 -0.000 3/28800 590.0 1.563 1.563 1.038 0.000 0.000 -0.000 3/28800 600.0 1.536 1.536 1.021 0.000 0.000 -0.000 3/28800 610.0 1.510 1.510 1.004 0.000 0.000 -0.000 3/28800 620.0 1.485 1.485 0.988 0.000 0.000 -0.000 3/28800 630.0 1.461 1.461 0.972 0.000 0.000 -0.000 3/28800 640.0 1.438 1.438 0.956 0.000 0.000 -0.000 3/28800 650.0 1.415 1.415 0.942 0.000 0.000 -0.000 3/28800 660.0 1.393 1.393 0.927 0.000 0.000 -0.000 3/28800 670.0 1.372 1.372 0.913 0.000 0.000 -0.000 3/28800 680.0 1.351 1.351 0.900 0.000 0.000 -0.000 3/28800 690.0 1.331 1.331 0.886 0.000 0.000 -0.000 3/28800 700.0 1.312 1.312 0.874 0.000 0.000 -0.000 3/28800 710.0 1.293 1.293 0.861 0.000 0.000 -0.000 3/28800 720.0 1.274 1.274 0.849 0.000 0.000 -0.000 3/28800 730.0 1.257 1.257 0.838 0.000 0.000 -0.000 3/28800 740.0 1.239 1.239 0.826 0.000 0.000 -0.000 3/28800 750.0 1.222 1.222 0.815 0.000 0.000 -0.000 3/28800 760.0 1.206 1.206 0.804 0.000 0.000 -0.000 3/28800 770.0 1.190 1.190 0.794 0.000 0.000 -0.000 3/28800 780.0 1.175 1.175 0.783 0.000 0.000 -0.000 3/28800 790.0 1.159 1.159 0.773 0.000 0.000 -0.000 3/28800 800.0 1.145 1.145 0.764 0.000 0.000 -0.000 3/28800 810.0 1.130 1.130 0.754 0.000 0.000 -0.000 3/28800 820.0 1.116 1.116 0.745 0.000 0.000 -0.000 3/28800 830.0 1.103 1.103 0.736 0.000 0.000 -0.000 3/28800 840.0 1.089 1.089 0.727 0.000 0.000 -0.000 3/28800 850.0 1.076 1.076 0.719 0.000 0.000 -0.000 3/28800 860.0 1.064 1.064 0.710 0.000 0.000 -0.000 3/28800 870.0 1.051 1.051 0.702 0.000 0.000 -0.000 3/28800 880.0 1.039 1.039 0.694 0.000 0.000 -0.000 3/28800 890.0 1.027 1.027 0.686 0.000 0.000 -0.000 3/28800 900.0 1.016 1.016 0.678 0.000 0.000 -0.000 3/28800 910.0 1.004 1.004 0.671 0.000 0.000 -0.000 3/28800 920.0 0.993 0.993 0.664 0.000 0.000 -0.000 3/28800 930.0 0.983 0.983 0.656 0.000 0.000 -0.000 3/28800 940.0 0.972 0.972 0.649 0.000 0.000 -0.000 3/28800 950.0 0.962 0.962 0.643 0.000 0.000 -0.000 3/28800 960.0 0.952 0.952 0.636 0.000 0.000 -0.000 3/28800 970.0 0.942 0.942 0.629 0.000 0.000 -0.000 3/28800 980.0 0.932 0.932 0.623 0.000 0.000 -0.000 3/28800 990.0 0.922 0.922 0.616 0.000 0.000 -0.000 3/28800 1000.0 0.913 0.913 0.610 0.000 0.000 -0.000 3/28800 Thermal conductivity related properties were written into "kappa-m10104.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:02:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|