----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:23:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.107985640000001 4.107985640000001 4.109448585000000 b 4.107985640000001 -4.107985640000001 4.109448585000000 c 4.107985640000001 4.107985640000001 -4.109448585000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 *3 Ho 0.50239703157092 0.12500000000000 0.87739703157092 164.930 4 Ho 0.37500000000000 0.49760296842908 0.62260296842908 164.930 5 Ho 0.24760296842908 0.62500000000000 0.12260296842908 164.930 6 Ho 0.87500000000000 0.75239703157092 0.37739703157092 164.930 *7 S 0.61813268783251 0.86808568250760 0.10209161251852 32.065 8 S 0.61808568250760 0.86813268783251 0.60209161251853 32.065 9 S 0.48395892468601 0.38186731216749 0.24995299467509 32.065 10 S 0.13191431749240 0.23400593001093 0.75004700532491 32.065 11 S 0.26604107531399 0.01599406998907 0.39790838748148 32.065 12 S 0.13186731216749 0.73395892468601 0.74995299467509 32.065 13 S 0.98400593001093 0.38191431749240 0.25004700532491 32.065 14 S 0.76599406998907 0.51604107531399 0.89790838748148 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.215971280000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.215971280000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.218897170000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 2 3 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 1 4 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 2 *5 Ho 0.25000000000000 0.62739703157092 0.87500000000000 164.930 > 3 6 Ho 0.37260296842908 0.25000000000000 0.12500000000000 164.930 > 4 7 Ho 0.25000000000000 0.87260296842908 0.37500000000000 164.930 > 5 8 Ho 0.12739703157092 0.25000000000000 0.62500000000000 164.930 > 6 9 Ho 0.75000000000000 0.12739703157092 0.37500000000000 164.930 > 3 10 Ho 0.87260296842908 0.75000000000000 0.62500000000000 164.930 > 4 11 Ho 0.75000000000000 0.37260296842908 0.87500000000000 164.930 > 5 12 Ho 0.62739703157092 0.75000000000000 0.12500000000000 164.930 > 6 *13 S 0.17602230359681 0.92606930892172 0.69206337891079 32.065 > 7 14 S 0.42606930892172 0.17602230359681 0.44206337891079 32.065 > 8 15 S 0.07393069107828 0.17602230359681 0.30793662108921 32.065 > 9 16 S 0.42606930892172 0.32397769640319 0.80793662108921 32.065 > 10 17 S 0.07393069107828 0.32397769640319 0.94206337891079 32.065 > 11 18 S 0.67602230359681 0.07393069107828 0.05793662108921 32.065 > 12 19 S 0.82397769640319 0.42606930892172 0.55793662108921 32.065 > 13 20 S 0.32397769640319 0.57393069107828 0.19206337891079 32.065 > 14 21 S 0.67602230359681 0.42606930892172 0.19206337891079 32.065 > 7 22 S 0.92606930892172 0.67602230359681 0.94206337891079 32.065 > 8 23 S 0.57393069107828 0.67602230359681 0.80793662108921 32.065 > 9 24 S 0.92606930892172 0.82397769640319 0.30793662108921 32.065 > 10 25 S 0.57393069107828 0.82397769640319 0.44206337891079 32.065 > 11 26 S 0.17602230359681 0.57393069107828 0.55793662108921 32.065 > 12 27 S 0.32397769640319 0.92606930892172 0.05793662108921 32.065 > 13 28 S 0.82397769640319 0.07393069107828 0.69206337891079 32.065 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.431942560000003 0.000000000000000 0.000000000000000 b 0.000000000000000 16.431942560000003 0.000000000000000 c 0.000000000000000 0.000000000000000 8.218897170000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 2 6 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 2 7 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 2 8 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 2 9 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 1 10 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 1 11 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 1 12 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 1 13 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 2 14 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 2 15 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 2 16 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 2 *17 Ho 0.12500000000000 0.31369851578546 0.87500000000000 164.930 > 3 18 Ho 0.62500000000000 0.31369851578546 0.87500000000000 164.930 > 3 19 Ho 0.12500000000000 0.81369851578546 0.87500000000000 164.930 > 3 20 Ho 0.62500000000000 0.81369851578546 0.87500000000000 164.930 > 3 21 Ho 0.18630148421454 0.12500000000000 0.12500000000000 164.930 > 4 22 Ho 0.68630148421454 0.12500000000000 0.12500000000000 164.930 > 4 23 Ho 0.18630148421454 0.62500000000000 0.12500000000000 164.930 > 4 24 Ho 0.68630148421454 0.62500000000000 0.12500000000000 164.930 > 4 25 Ho 0.12500000000000 0.43630148421454 0.37500000000000 164.930 > 5 26 Ho 0.62500000000000 0.43630148421454 0.37500000000000 164.930 > 5 27 Ho 0.12500000000000 0.93630148421454 0.37500000000000 164.930 > 5 28 Ho 0.62500000000000 0.93630148421454 0.37500000000000 164.930 > 5 29 Ho 0.06369851578546 0.12500000000000 0.62500000000000 164.930 > 6 30 Ho 0.56369851578546 0.12500000000000 0.62500000000000 164.930 > 6 31 Ho 0.06369851578546 0.62500000000000 0.62500000000000 164.930 > 6 32 Ho 0.56369851578546 0.62500000000000 0.62500000000000 164.930 > 6 33 Ho 0.37500000000000 0.06369851578546 0.37500000000000 164.930 > 3 34 Ho 0.87500000000000 0.06369851578546 0.37500000000000 164.930 > 3 35 Ho 0.37500000000000 0.56369851578546 0.37500000000000 164.930 > 3 36 Ho 0.87500000000000 0.56369851578546 0.37500000000000 164.930 > 3 37 Ho 0.43630148421454 0.37500000000000 0.62500000000000 164.930 > 4 38 Ho 0.93630148421454 0.37500000000000 0.62500000000000 164.930 > 4 39 Ho 0.43630148421454 0.87500000000000 0.62500000000000 164.930 > 4 40 Ho 0.93630148421454 0.87500000000000 0.62500000000000 164.930 > 4 41 Ho 0.37500000000000 0.18630148421454 0.87500000000000 164.930 > 5 42 Ho 0.87500000000000 0.18630148421454 0.87500000000000 164.930 > 5 43 Ho 0.37500000000000 0.68630148421454 0.87500000000000 164.930 > 5 44 Ho 0.87500000000000 0.68630148421454 0.87500000000000 164.930 > 5 45 Ho 0.31369851578546 0.37500000000000 0.12500000000000 164.930 > 6 46 Ho 0.81369851578546 0.37500000000000 0.12500000000000 164.930 > 6 47 Ho 0.31369851578546 0.87500000000000 0.12500000000000 164.930 > 6 48 Ho 0.81369851578546 0.87500000000000 0.12500000000000 164.930 > 6 *49 S 0.08801115179840 0.46303465446086 0.69206337891079 32.065 > 7 50 S 0.58801115179840 0.46303465446086 0.69206337891079 32.065 > 7 51 S 0.08801115179840 0.96303465446086 0.69206337891079 32.065 > 7 52 S 0.58801115179840 0.96303465446086 0.69206337891079 32.065 > 7 53 S 0.21303465446086 0.08801115179840 0.44206337891079 32.065 > 8 54 S 0.71303465446086 0.08801115179840 0.44206337891079 32.065 > 8 55 S 0.21303465446086 0.58801115179840 0.44206337891079 32.065 > 8 56 S 0.71303465446086 0.58801115179840 0.44206337891079 32.065 > 8 57 S 0.03696534553914 0.08801115179840 0.30793662108921 32.065 > 9 58 S 0.53696534553914 0.08801115179840 0.30793662108921 32.065 > 9 59 S 0.03696534553914 0.58801115179840 0.30793662108921 32.065 > 9 60 S 0.53696534553914 0.58801115179840 0.30793662108921 32.065 > 9 61 S 0.21303465446086 0.16198884820160 0.80793662108921 32.065 > 10 62 S 0.71303465446086 0.16198884820160 0.80793662108921 32.065 > 10 63 S 0.21303465446086 0.66198884820160 0.80793662108921 32.065 > 10 64 S 0.71303465446086 0.66198884820160 0.80793662108921 32.065 > 10 65 S 0.03696534553914 0.16198884820160 0.94206337891079 32.065 > 11 66 S 0.53696534553914 0.16198884820160 0.94206337891079 32.065 > 11 67 S 0.03696534553914 0.66198884820160 0.94206337891079 32.065 > 11 68 S 0.53696534553914 0.66198884820160 0.94206337891079 32.065 > 11 69 S 0.33801115179840 0.03696534553914 0.05793662108921 32.065 > 12 70 S 0.83801115179840 0.03696534553914 0.05793662108921 32.065 > 12 71 S 0.33801115179840 0.53696534553914 0.05793662108921 32.065 > 12 72 S 0.83801115179840 0.53696534553914 0.05793662108921 32.065 > 12 73 S 0.41198884820160 0.21303465446086 0.55793662108921 32.065 > 13 74 S 0.91198884820160 0.21303465446086 0.55793662108921 32.065 > 13 75 S 0.41198884820160 0.71303465446086 0.55793662108921 32.065 > 13 76 S 0.91198884820160 0.71303465446086 0.55793662108921 32.065 > 13 77 S 0.16198884820160 0.28696534553914 0.19206337891079 32.065 > 14 78 S 0.66198884820160 0.28696534553914 0.19206337891079 32.065 > 14 79 S 0.16198884820160 0.78696534553914 0.19206337891079 32.065 > 14 80 S 0.66198884820160 0.78696534553914 0.19206337891079 32.065 > 14 81 S 0.33801115179840 0.21303465446086 0.19206337891079 32.065 > 7 82 S 0.83801115179840 0.21303465446086 0.19206337891079 32.065 > 7 83 S 0.33801115179840 0.71303465446086 0.19206337891079 32.065 > 7 84 S 0.83801115179840 0.71303465446086 0.19206337891079 32.065 > 7 85 S 0.46303465446086 0.33801115179840 0.94206337891079 32.065 > 8 86 S 0.96303465446086 0.33801115179840 0.94206337891079 32.065 > 8 87 S 0.46303465446086 0.83801115179840 0.94206337891079 32.065 > 8 88 S 0.96303465446086 0.83801115179840 0.94206337891079 32.065 > 8 89 S 0.28696534553914 0.33801115179840 0.80793662108921 32.065 > 9 90 S 0.78696534553914 0.33801115179840 0.80793662108921 32.065 > 9 91 S 0.28696534553914 0.83801115179840 0.80793662108921 32.065 > 9 92 S 0.78696534553914 0.83801115179840 0.80793662108921 32.065 > 9 93 S 0.46303465446086 0.41198884820160 0.30793662108921 32.065 > 10 94 S 0.96303465446086 0.41198884820160 0.30793662108921 32.065 > 10 95 S 0.46303465446086 0.91198884820160 0.30793662108921 32.065 > 10 96 S 0.96303465446086 0.91198884820160 0.30793662108921 32.065 > 10 97 S 0.28696534553914 0.41198884820160 0.44206337891079 32.065 > 11 98 S 0.78696534553914 0.41198884820160 0.44206337891079 32.065 > 11 99 S 0.28696534553914 0.91198884820160 0.44206337891079 32.065 > 11 100 S 0.78696534553914 0.91198884820160 0.44206337891079 32.065 > 11 101 S 0.08801115179840 0.28696534553914 0.55793662108921 32.065 > 12 102 S 0.58801115179840 0.28696534553914 0.55793662108921 32.065 > 12 103 S 0.08801115179840 0.78696534553914 0.55793662108921 32.065 > 12 104 S 0.58801115179840 0.78696534553914 0.55793662108921 32.065 > 12 105 S 0.16198884820160 0.46303465446086 0.05793662108921 32.065 > 13 106 S 0.66198884820160 0.46303465446086 0.05793662108921 32.065 > 13 107 S 0.16198884820160 0.96303465446086 0.05793662108921 32.065 > 13 108 S 0.66198884820160 0.96303465446086 0.05793662108921 32.065 > 13 109 S 0.41198884820160 0.03696534553914 0.69206337891079 32.065 > 14 110 S 0.91198884820160 0.03696534553914 0.69206337891079 32.065 > 14 111 S 0.41198884820160 0.53696534553914 0.69206337891079 32.065 > 14 112 S 0.91198884820160 0.53696534553914 0.69206337891079 32.065 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1559515 0.0000000 0.0000000 0.0000000 8.1559515 0.0000000 0.0000000 0.0000000 8.0488883 -------------------------- Born effective charges -------------------------- 1 Ca 2.4332572 0.0835149 0.0000000 -0.0835149 2.4332572 0.0000000 -0.0000000 0.0000000 2.8363567 2 Ca 2.4332572 -0.0835149 0.0000000 0.0835149 2.4332572 0.0000000 -0.0000000 0.0000000 2.8363567 3 Ho 4.0892841 0.0000000 0.3213580 0.0000000 3.7831221 0.0000000 0.3018093 0.0000000 3.8025343 4 Ho 3.7831221 0.0000000 0.0000000 0.0000000 4.0892841 -0.3213580 -0.0000000 -0.3018093 3.8025343 5 Ho 4.0892841 0.0000000 -0.3213580 0.0000000 3.7831221 0.0000000 -0.3018093 0.0000000 3.8025343 6 Ho 3.7831221 0.0000000 0.0000000 0.0000000 4.0892841 0.3213580 -0.0000000 0.3018093 3.8025343 7 S -2.2917478 -0.1521275 0.1782805 -0.1468253 -2.8610839 0.2272018 0.0584826 0.3621761 -2.6103564 8 S -2.8610839 -0.1468253 0.2272018 -0.1521275 -2.2917478 0.1782805 0.3621761 0.0584826 -2.6103564 9 S -2.8610839 0.1468253 0.2272018 0.1521275 -2.2917478 -0.1782805 0.3621761 -0.0584826 -2.6103564 10 S -2.8610839 0.1468253 -0.2272018 0.1521275 -2.2917478 0.1782805 -0.3621761 0.0584826 -2.6103564 11 S -2.8610839 -0.1468253 -0.2272018 -0.1521275 -2.2917478 -0.1782805 -0.3621761 -0.0584826 -2.6103564 12 S -2.2917478 0.1521275 -0.1782805 0.1468253 -2.8610839 0.2272018 -0.0584826 0.3621761 -2.6103564 13 S -2.2917478 0.1521275 0.1782805 0.1468253 -2.8610839 -0.2272018 0.0584826 -0.3621761 -2.6103564 14 S -2.2917478 -0.1521275 -0.1782805 -0.1468253 -2.8610839 -0.2272018 -0.0584826 -0.3621761 -2.6103564 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 937 Number of blocks in projector: 937 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 390 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (937, 920), data: False |-- (119, 116), data: True |-- (192, 189), data: True |-- (236, 231), data: True |-- (390, 384), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.266 Solver_block: 200 / 240 - Time: 0.269 Solver_block: 240 / 240 - Time: 0.152 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.702 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 937 Number of blocks in projector: 937 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 390 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (937, 920), data: False |-- (119, 116), data: True |-- (192, 189), data: True |-- (236, 231), data: True |-- (390, 384), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 09:23:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:23:28]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.107985640000001 4.107985640000001 4.109448585000000 b 4.107985640000001 -4.107985640000001 4.109448585000000 c 4.107985640000001 4.107985640000001 -4.109448585000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 3 Ho 0.50239703157092 0.12500000000000 0.87739703157092 164.930 4 Ho 0.37500000000000 0.49760296842908 0.62260296842908 164.930 5 Ho 0.24760296842908 0.62500000000000 0.12260296842908 164.930 6 Ho 0.87500000000000 0.75239703157092 0.37739703157092 164.930 7 S 0.61813268783251 0.86808568250760 0.10209161251852 32.065 8 S 0.61808568250760 0.86813268783251 0.60209161251853 32.065 9 S 0.48395892468601 0.38186731216749 0.24995299467509 32.065 10 S 0.13191431749240 0.23400593001093 0.75004700532491 32.065 11 S 0.26604107531399 0.01599406998907 0.39790838748148 32.065 12 S 0.13186731216749 0.73395892468601 0.74995299467509 32.065 13 S 0.98400593001093 0.38191431749240 0.25004700532491 32.065 14 S 0.76599406998907 0.51604107531399 0.89790838748148 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.431942560000003 0.000000000000000 0.000000000000000 b 0.000000000000000 16.431942560000003 0.000000000000000 c 0.000000000000000 0.000000000000000 8.218897170000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 5 6 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 5 7 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 5 8 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 5 9 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 1 10 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 1 11 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 1 12 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 1 13 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 5 14 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 5 15 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 5 16 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 5 17 Ho 0.12500000000000 0.31369851578546 0.87500000000000 164.930 > 17 18 Ho 0.62500000000000 0.31369851578546 0.87500000000000 164.930 > 17 19 Ho 0.12500000000000 0.81369851578546 0.87500000000000 164.930 > 17 20 Ho 0.62500000000000 0.81369851578546 0.87500000000000 164.930 > 17 21 Ho 0.18630148421454 0.12500000000000 0.12500000000000 164.930 > 21 22 Ho 0.68630148421454 0.12500000000000 0.12500000000000 164.930 > 21 23 Ho 0.18630148421454 0.62500000000000 0.12500000000000 164.930 > 21 24 Ho 0.68630148421454 0.62500000000000 0.12500000000000 164.930 > 21 25 Ho 0.12500000000000 0.43630148421454 0.37500000000000 164.930 > 25 26 Ho 0.62500000000000 0.43630148421454 0.37500000000000 164.930 > 25 27 Ho 0.12500000000000 0.93630148421454 0.37500000000000 164.930 > 25 28 Ho 0.62500000000000 0.93630148421454 0.37500000000000 164.930 > 25 29 Ho 0.06369851578546 0.12500000000000 0.62500000000000 164.930 > 29 30 Ho 0.56369851578546 0.12500000000000 0.62500000000000 164.930 > 29 31 Ho 0.06369851578546 0.62500000000000 0.62500000000000 164.930 > 29 32 Ho 0.56369851578546 0.62500000000000 0.62500000000000 164.930 > 29 33 Ho 0.37500000000000 0.06369851578546 0.37500000000000 164.930 > 17 34 Ho 0.87500000000000 0.06369851578546 0.37500000000000 164.930 > 17 35 Ho 0.37500000000000 0.56369851578546 0.37500000000000 164.930 > 17 36 Ho 0.87500000000000 0.56369851578546 0.37500000000000 164.930 > 17 37 Ho 0.43630148421454 0.37500000000000 0.62500000000000 164.930 > 21 38 Ho 0.93630148421454 0.37500000000000 0.62500000000000 164.930 > 21 39 Ho 0.43630148421454 0.87500000000000 0.62500000000000 164.930 > 21 40 Ho 0.93630148421454 0.87500000000000 0.62500000000000 164.930 > 21 41 Ho 0.37500000000000 0.18630148421454 0.87500000000000 164.930 > 25 42 Ho 0.87500000000000 0.18630148421454 0.87500000000000 164.930 > 25 43 Ho 0.37500000000000 0.68630148421454 0.87500000000000 164.930 > 25 44 Ho 0.87500000000000 0.68630148421454 0.87500000000000 164.930 > 25 45 Ho 0.31369851578546 0.37500000000000 0.12500000000000 164.930 > 29 46 Ho 0.81369851578546 0.37500000000000 0.12500000000000 164.930 > 29 47 Ho 0.31369851578546 0.87500000000000 0.12500000000000 164.930 > 29 48 Ho 0.81369851578546 0.87500000000000 0.12500000000000 164.930 > 29 49 S 0.08801115179840 0.46303465446086 0.69206337891079 32.065 > 49 50 S 0.58801115179840 0.46303465446086 0.69206337891079 32.065 > 49 51 S 0.08801115179840 0.96303465446086 0.69206337891079 32.065 > 49 52 S 0.58801115179840 0.96303465446086 0.69206337891079 32.065 > 49 53 S 0.21303465446086 0.08801115179840 0.44206337891079 32.065 > 53 54 S 0.71303465446086 0.08801115179840 0.44206337891079 32.065 > 53 55 S 0.21303465446086 0.58801115179840 0.44206337891079 32.065 > 53 56 S 0.71303465446086 0.58801115179840 0.44206337891079 32.065 > 53 57 S 0.03696534553914 0.08801115179840 0.30793662108921 32.065 > 57 58 S 0.53696534553914 0.08801115179840 0.30793662108921 32.065 > 57 59 S 0.03696534553914 0.58801115179840 0.30793662108921 32.065 > 57 60 S 0.53696534553914 0.58801115179840 0.30793662108921 32.065 > 57 61 S 0.21303465446086 0.16198884820160 0.80793662108921 32.065 > 61 62 S 0.71303465446086 0.16198884820160 0.80793662108921 32.065 > 61 63 S 0.21303465446086 0.66198884820160 0.80793662108921 32.065 > 61 64 S 0.71303465446086 0.66198884820160 0.80793662108921 32.065 > 61 65 S 0.03696534553914 0.16198884820160 0.94206337891079 32.065 > 65 66 S 0.53696534553914 0.16198884820160 0.94206337891079 32.065 > 65 67 S 0.03696534553914 0.66198884820160 0.94206337891079 32.065 > 65 68 S 0.53696534553914 0.66198884820160 0.94206337891079 32.065 > 65 69 S 0.33801115179840 0.03696534553914 0.05793662108921 32.065 > 69 70 S 0.83801115179840 0.03696534553914 0.05793662108921 32.065 > 69 71 S 0.33801115179840 0.53696534553914 0.05793662108921 32.065 > 69 72 S 0.83801115179840 0.53696534553914 0.05793662108921 32.065 > 69 73 S 0.41198884820160 0.21303465446086 0.55793662108921 32.065 > 73 74 S 0.91198884820160 0.21303465446086 0.55793662108921 32.065 > 73 75 S 0.41198884820160 0.71303465446086 0.55793662108921 32.065 > 73 76 S 0.91198884820160 0.71303465446086 0.55793662108921 32.065 > 73 77 S 0.16198884820160 0.28696534553914 0.19206337891079 32.065 > 77 78 S 0.66198884820160 0.28696534553914 0.19206337891079 32.065 > 77 79 S 0.16198884820160 0.78696534553914 0.19206337891079 32.065 > 77 80 S 0.66198884820160 0.78696534553914 0.19206337891079 32.065 > 77 81 S 0.33801115179840 0.21303465446086 0.19206337891079 32.065 > 49 82 S 0.83801115179840 0.21303465446086 0.19206337891079 32.065 > 49 83 S 0.33801115179840 0.71303465446086 0.19206337891079 32.065 > 49 84 S 0.83801115179840 0.71303465446086 0.19206337891079 32.065 > 49 85 S 0.46303465446086 0.33801115179840 0.94206337891079 32.065 > 53 86 S 0.96303465446086 0.33801115179840 0.94206337891079 32.065 > 53 87 S 0.46303465446086 0.83801115179840 0.94206337891079 32.065 > 53 88 S 0.96303465446086 0.83801115179840 0.94206337891079 32.065 > 53 89 S 0.28696534553914 0.33801115179840 0.80793662108921 32.065 > 57 90 S 0.78696534553914 0.33801115179840 0.80793662108921 32.065 > 57 91 S 0.28696534553914 0.83801115179840 0.80793662108921 32.065 > 57 92 S 0.78696534553914 0.83801115179840 0.80793662108921 32.065 > 57 93 S 0.46303465446086 0.41198884820160 0.30793662108921 32.065 > 61 94 S 0.96303465446086 0.41198884820160 0.30793662108921 32.065 > 61 95 S 0.46303465446086 0.91198884820160 0.30793662108921 32.065 > 61 96 S 0.96303465446086 0.91198884820160 0.30793662108921 32.065 > 61 97 S 0.28696534553914 0.41198884820160 0.44206337891079 32.065 > 65 98 S 0.78696534553914 0.41198884820160 0.44206337891079 32.065 > 65 99 S 0.28696534553914 0.91198884820160 0.44206337891079 32.065 > 65 100 S 0.78696534553914 0.91198884820160 0.44206337891079 32.065 > 65 101 S 0.08801115179840 0.28696534553914 0.55793662108921 32.065 > 69 102 S 0.58801115179840 0.28696534553914 0.55793662108921 32.065 > 69 103 S 0.08801115179840 0.78696534553914 0.55793662108921 32.065 > 69 104 S 0.58801115179840 0.78696534553914 0.55793662108921 32.065 > 69 105 S 0.16198884820160 0.46303465446086 0.05793662108921 32.065 > 73 106 S 0.66198884820160 0.46303465446086 0.05793662108921 32.065 > 73 107 S 0.16198884820160 0.96303465446086 0.05793662108921 32.065 > 73 108 S 0.66198884820160 0.96303465446086 0.05793662108921 32.065 > 73 109 S 0.41198884820160 0.03696534553914 0.69206337891079 32.065 > 77 110 S 0.91198884820160 0.03696534553914 0.69206337891079 32.065 > 77 111 S 0.41198884820160 0.53696534553914 0.69206337891079 32.065 > 77 112 S 0.91198884820160 0.53696534553914 0.69206337891079 32.065 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1559515 0.0000000 0.0000000 0.0000000 8.1559515 0.0000000 0.0000000 0.0000000 8.0488883 -------------------------- Born effective charges -------------------------- 1 Ca 2.4332572 0.0835149 0.0000000 -0.0835149 2.4332572 0.0000000 -0.0000000 0.0000000 2.8363567 2 Ca 2.4332572 -0.0835149 0.0000000 0.0835149 2.4332572 0.0000000 -0.0000000 0.0000000 2.8363567 3 Ho 4.0892841 0.0000000 0.3213580 0.0000000 3.7831221 0.0000000 0.3018093 0.0000000 3.8025343 4 Ho 3.7831221 0.0000000 0.0000000 0.0000000 4.0892841 -0.3213580 -0.0000000 -0.3018093 3.8025343 5 Ho 4.0892841 0.0000000 -0.3213580 0.0000000 3.7831221 0.0000000 -0.3018093 0.0000000 3.8025343 6 Ho 3.7831221 0.0000000 0.0000000 0.0000000 4.0892841 0.3213580 -0.0000000 0.3018093 3.8025343 7 S -2.2917478 -0.1521275 0.1782805 -0.1468253 -2.8610839 0.2272018 0.0584826 0.3621761 -2.6103564 8 S -2.8610839 -0.1468253 0.2272018 -0.1521275 -2.2917478 0.1782805 0.3621761 0.0584826 -2.6103564 9 S -2.8610839 0.1468253 0.2272018 0.1521275 -2.2917478 -0.1782805 0.3621761 -0.0584826 -2.6103564 10 S -2.8610839 0.1468253 -0.2272018 0.1521275 -2.2917478 0.1782805 -0.3621761 0.0584826 -2.6103564 11 S -2.8610839 -0.1468253 -0.2272018 -0.1521275 -2.2917478 -0.1782805 -0.3621761 -0.0584826 -2.6103564 12 S -2.2917478 0.1521275 -0.1782805 0.1468253 -2.8610839 0.2272018 -0.0584826 0.3621761 -2.6103564 13 S -2.2917478 0.1521275 0.1782805 0.1468253 -2.8610839 -0.2272018 0.0584826 -0.3621761 -2.6103564 14 S -2.2917478 -0.1521275 -0.1782805 -0.1468253 -2.8610839 -0.2272018 -0.0584826 -0.3621761 -2.6103564 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (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 09:23:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:23:38]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.107985640000001 4.107985640000001 4.109448585000000 b 4.107985640000001 -4.107985640000001 4.109448585000000 c 4.107985640000001 4.107985640000001 -4.109448585000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 3 Ho 0.50239703157092 0.12500000000000 0.87739703157092 164.930 4 Ho 0.37500000000000 0.49760296842908 0.62260296842908 164.930 5 Ho 0.24760296842908 0.62500000000000 0.12260296842908 164.930 6 Ho 0.87500000000000 0.75239703157092 0.37739703157092 164.930 7 S 0.61813268783251 0.86808568250760 0.10209161251852 32.065 8 S 0.61808568250760 0.86813268783251 0.60209161251853 32.065 9 S 0.48395892468601 0.38186731216749 0.24995299467509 32.065 10 S 0.13191431749240 0.23400593001093 0.75004700532491 32.065 11 S 0.26604107531399 0.01599406998907 0.39790838748148 32.065 12 S 0.13186731216749 0.73395892468601 0.74995299467509 32.065 13 S 0.98400593001093 0.38191431749240 0.25004700532491 32.065 14 S 0.76599406998907 0.51604107531399 0.89790838748148 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.431942560000003 0.000000000000000 0.000000000000000 b 0.000000000000000 16.431942560000003 0.000000000000000 c 0.000000000000000 0.000000000000000 8.218897170000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 5 6 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 5 7 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 5 8 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 5 9 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 1 10 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 1 11 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 1 12 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 1 13 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 5 14 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 5 15 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 5 16 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 5 17 Ho 0.12500000000000 0.31369851578546 0.87500000000000 164.930 > 17 18 Ho 0.62500000000000 0.31369851578546 0.87500000000000 164.930 > 17 19 Ho 0.12500000000000 0.81369851578546 0.87500000000000 164.930 > 17 20 Ho 0.62500000000000 0.81369851578546 0.87500000000000 164.930 > 17 21 Ho 0.18630148421454 0.12500000000000 0.12500000000000 164.930 > 21 22 Ho 0.68630148421454 0.12500000000000 0.12500000000000 164.930 > 21 23 Ho 0.18630148421454 0.62500000000000 0.12500000000000 164.930 > 21 24 Ho 0.68630148421454 0.62500000000000 0.12500000000000 164.930 > 21 25 Ho 0.12500000000000 0.43630148421454 0.37500000000000 164.930 > 25 26 Ho 0.62500000000000 0.43630148421454 0.37500000000000 164.930 > 25 27 Ho 0.12500000000000 0.93630148421454 0.37500000000000 164.930 > 25 28 Ho 0.62500000000000 0.93630148421454 0.37500000000000 164.930 > 25 29 Ho 0.06369851578546 0.12500000000000 0.62500000000000 164.930 > 29 30 Ho 0.56369851578546 0.12500000000000 0.62500000000000 164.930 > 29 31 Ho 0.06369851578546 0.62500000000000 0.62500000000000 164.930 > 29 32 Ho 0.56369851578546 0.62500000000000 0.62500000000000 164.930 > 29 33 Ho 0.37500000000000 0.06369851578546 0.37500000000000 164.930 > 17 34 Ho 0.87500000000000 0.06369851578546 0.37500000000000 164.930 > 17 35 Ho 0.37500000000000 0.56369851578546 0.37500000000000 164.930 > 17 36 Ho 0.87500000000000 0.56369851578546 0.37500000000000 164.930 > 17 37 Ho 0.43630148421454 0.37500000000000 0.62500000000000 164.930 > 21 38 Ho 0.93630148421454 0.37500000000000 0.62500000000000 164.930 > 21 39 Ho 0.43630148421454 0.87500000000000 0.62500000000000 164.930 > 21 40 Ho 0.93630148421454 0.87500000000000 0.62500000000000 164.930 > 21 41 Ho 0.37500000000000 0.18630148421454 0.87500000000000 164.930 > 25 42 Ho 0.87500000000000 0.18630148421454 0.87500000000000 164.930 > 25 43 Ho 0.37500000000000 0.68630148421454 0.87500000000000 164.930 > 25 44 Ho 0.87500000000000 0.68630148421454 0.87500000000000 164.930 > 25 45 Ho 0.31369851578546 0.37500000000000 0.12500000000000 164.930 > 29 46 Ho 0.81369851578546 0.37500000000000 0.12500000000000 164.930 > 29 47 Ho 0.31369851578546 0.87500000000000 0.12500000000000 164.930 > 29 48 Ho 0.81369851578546 0.87500000000000 0.12500000000000 164.930 > 29 49 S 0.08801115179840 0.46303465446086 0.69206337891079 32.065 > 49 50 S 0.58801115179840 0.46303465446086 0.69206337891079 32.065 > 49 51 S 0.08801115179840 0.96303465446086 0.69206337891079 32.065 > 49 52 S 0.58801115179840 0.96303465446086 0.69206337891079 32.065 > 49 53 S 0.21303465446086 0.08801115179840 0.44206337891079 32.065 > 53 54 S 0.71303465446086 0.08801115179840 0.44206337891079 32.065 > 53 55 S 0.21303465446086 0.58801115179840 0.44206337891079 32.065 > 53 56 S 0.71303465446086 0.58801115179840 0.44206337891079 32.065 > 53 57 S 0.03696534553914 0.08801115179840 0.30793662108921 32.065 > 57 58 S 0.53696534553914 0.08801115179840 0.30793662108921 32.065 > 57 59 S 0.03696534553914 0.58801115179840 0.30793662108921 32.065 > 57 60 S 0.53696534553914 0.58801115179840 0.30793662108921 32.065 > 57 61 S 0.21303465446086 0.16198884820160 0.80793662108921 32.065 > 61 62 S 0.71303465446086 0.16198884820160 0.80793662108921 32.065 > 61 63 S 0.21303465446086 0.66198884820160 0.80793662108921 32.065 > 61 64 S 0.71303465446086 0.66198884820160 0.80793662108921 32.065 > 61 65 S 0.03696534553914 0.16198884820160 0.94206337891079 32.065 > 65 66 S 0.53696534553914 0.16198884820160 0.94206337891079 32.065 > 65 67 S 0.03696534553914 0.66198884820160 0.94206337891079 32.065 > 65 68 S 0.53696534553914 0.66198884820160 0.94206337891079 32.065 > 65 69 S 0.33801115179840 0.03696534553914 0.05793662108921 32.065 > 69 70 S 0.83801115179840 0.03696534553914 0.05793662108921 32.065 > 69 71 S 0.33801115179840 0.53696534553914 0.05793662108921 32.065 > 69 72 S 0.83801115179840 0.53696534553914 0.05793662108921 32.065 > 69 73 S 0.41198884820160 0.21303465446086 0.55793662108921 32.065 > 73 74 S 0.91198884820160 0.21303465446086 0.55793662108921 32.065 > 73 75 S 0.41198884820160 0.71303465446086 0.55793662108921 32.065 > 73 76 S 0.91198884820160 0.71303465446086 0.55793662108921 32.065 > 73 77 S 0.16198884820160 0.28696534553914 0.19206337891079 32.065 > 77 78 S 0.66198884820160 0.28696534553914 0.19206337891079 32.065 > 77 79 S 0.16198884820160 0.78696534553914 0.19206337891079 32.065 > 77 80 S 0.66198884820160 0.78696534553914 0.19206337891079 32.065 > 77 81 S 0.33801115179840 0.21303465446086 0.19206337891079 32.065 > 49 82 S 0.83801115179840 0.21303465446086 0.19206337891079 32.065 > 49 83 S 0.33801115179840 0.71303465446086 0.19206337891079 32.065 > 49 84 S 0.83801115179840 0.71303465446086 0.19206337891079 32.065 > 49 85 S 0.46303465446086 0.33801115179840 0.94206337891079 32.065 > 53 86 S 0.96303465446086 0.33801115179840 0.94206337891079 32.065 > 53 87 S 0.46303465446086 0.83801115179840 0.94206337891079 32.065 > 53 88 S 0.96303465446086 0.83801115179840 0.94206337891079 32.065 > 53 89 S 0.28696534553914 0.33801115179840 0.80793662108921 32.065 > 57 90 S 0.78696534553914 0.33801115179840 0.80793662108921 32.065 > 57 91 S 0.28696534553914 0.83801115179840 0.80793662108921 32.065 > 57 92 S 0.78696534553914 0.83801115179840 0.80793662108921 32.065 > 57 93 S 0.46303465446086 0.41198884820160 0.30793662108921 32.065 > 61 94 S 0.96303465446086 0.41198884820160 0.30793662108921 32.065 > 61 95 S 0.46303465446086 0.91198884820160 0.30793662108921 32.065 > 61 96 S 0.96303465446086 0.91198884820160 0.30793662108921 32.065 > 61 97 S 0.28696534553914 0.41198884820160 0.44206337891079 32.065 > 65 98 S 0.78696534553914 0.41198884820160 0.44206337891079 32.065 > 65 99 S 0.28696534553914 0.91198884820160 0.44206337891079 32.065 > 65 100 S 0.78696534553914 0.91198884820160 0.44206337891079 32.065 > 65 101 S 0.08801115179840 0.28696534553914 0.55793662108921 32.065 > 69 102 S 0.58801115179840 0.28696534553914 0.55793662108921 32.065 > 69 103 S 0.08801115179840 0.78696534553914 0.55793662108921 32.065 > 69 104 S 0.58801115179840 0.78696534553914 0.55793662108921 32.065 > 69 105 S 0.16198884820160 0.46303465446086 0.05793662108921 32.065 > 73 106 S 0.66198884820160 0.46303465446086 0.05793662108921 32.065 > 73 107 S 0.16198884820160 0.96303465446086 0.05793662108921 32.065 > 73 108 S 0.66198884820160 0.96303465446086 0.05793662108921 32.065 > 73 109 S 0.41198884820160 0.03696534553914 0.69206337891079 32.065 > 77 110 S 0.91198884820160 0.03696534553914 0.69206337891079 32.065 > 77 111 S 0.41198884820160 0.53696534553914 0.69206337891079 32.065 > 77 112 S 0.91198884820160 0.53696534553914 0.69206337891079 32.065 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.1559515 0.0000000 0.0000000 0.0000000 8.1559515 0.0000000 0.0000000 0.0000000 8.0488883 -------------------------- Born effective charges -------------------------- 1 Ca 2.4332572 0.0835149 0.0000000 -0.0835149 2.4332572 0.0000000 -0.0000000 0.0000000 2.8363567 2 Ca 2.4332572 -0.0835149 0.0000000 0.0835149 2.4332572 0.0000000 -0.0000000 0.0000000 2.8363567 3 Ho 4.0892841 0.0000000 0.3213580 0.0000000 3.7831221 0.0000000 0.3018093 0.0000000 3.8025343 4 Ho 3.7831221 0.0000000 0.0000000 0.0000000 4.0892841 -0.3213580 -0.0000000 -0.3018093 3.8025343 5 Ho 4.0892841 0.0000000 -0.3213580 0.0000000 3.7831221 0.0000000 -0.3018093 0.0000000 3.8025343 6 Ho 3.7831221 0.0000000 0.0000000 0.0000000 4.0892841 0.3213580 -0.0000000 0.3018093 3.8025343 7 S -2.2917478 -0.1521275 0.1782805 -0.1468253 -2.8610839 0.2272018 0.0584826 0.3621761 -2.6103564 8 S -2.8610839 -0.1468253 0.2272018 -0.1521275 -2.2917478 0.1782805 0.3621761 0.0584826 -2.6103564 9 S -2.8610839 0.1468253 0.2272018 0.1521275 -2.2917478 -0.1782805 0.3621761 -0.0584826 -2.6103564 10 S -2.8610839 0.1468253 -0.2272018 0.1521275 -2.2917478 0.1782805 -0.3621761 0.0584826 -2.6103564 11 S -2.8610839 -0.1468253 -0.2272018 -0.1521275 -2.2917478 -0.1782805 -0.3621761 -0.0584826 -2.6103564 12 S -2.2917478 0.1521275 -0.1782805 0.1468253 -2.8610839 0.2272018 -0.0584826 0.3621761 -2.6103564 13 S -2.2917478 0.1521275 0.1782805 0.1468253 -2.8610839 -0.2272018 0.0584826 -0.3621761 -2.6103564 14 S -2.2917478 -0.1521275 -0.1782805 -0.1468253 -2.8610839 -0.2272018 -0.0584826 -0.3621761 -2.6103564 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.64, Number of G-points: 321, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.014 ( -0.000 -0.000 0.000) 0.000 2.564 ( 0.000 -0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.588 ( -0.000 -0.000 0.000) 0.000 2.683 ( -0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 5.012 ( -0.000 0.000 0.000) 0.000 5.012 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.690 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 5.977 ( 0.000 0.000 0.000) 0.000 5.977 ( -0.000 -0.000 0.000) 0.000 6.047 ( 0.000 0.000 0.000) 0.000 6.177 ( 0.000 0.000 0.000) 0.000 6.377 ( -0.000 0.000 0.000) 0.000 6.377 ( -0.000 0.000 0.000) 0.000 7.052 ( 0.000 0.000 0.000) 0.000 7.202 ( 0.000 0.000 0.000) 0.000 7.202 ( 0.000 0.000 0.000) 0.000 7.294 ( 0.000 0.000 0.000) 0.000 7.489 ( 0.000 0.000 0.000) 0.000 7.489 ( 0.000 0.000 0.000) 0.000 7.674 ( 0.000 0.000 0.000) 0.000 7.674 ( -0.000 -0.000 0.000) 0.000 7.848 ( 0.000 0.000 0.000) 0.000 8.173 ( -0.000 -0.000 0.000) 0.000 8.494 ( 0.000 0.000 0.000) 0.000 8.542 ( -0.000 -0.000 0.000) 0.000 8.985 ( -0.000 -0.000 0.000) 0.000 9.124 ( 0.000 0.000 0.000) 0.000 9.124 ( 0.000 0.000 0.000) 0.000 9.483 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( -0.000 17.049 17.704) 24.578 0.523 ( -0.000 18.764 18.665) 26.466 0.921 ( -0.000 36.472 29.233) 46.741 2.035 ( -0.000 -0.043 3.479) 3.480 2.541 ( 0.000 -1.371 -4.347) 4.558 2.553 ( 0.000 -1.681 0.316) 1.710 2.594 ( 0.000 2.007 -1.797) 2.694 2.704 ( -0.000 -0.169 2.744) 2.750 2.752 ( -0.000 0.901 2.106) 2.291 3.321 ( 0.000 -4.582 0.417) 4.601 3.356 ( -0.000 0.183 0.255) 0.314 3.644 ( 0.000 -0.662 -4.007) 4.061 4.156 ( 0.000 0.586 -0.675) 0.894 4.297 ( 0.000 10.504 -12.466) 16.302 4.526 ( -0.000 5.179 3.786) 6.415 5.010 ( 0.000 0.396 -0.942) 1.022 5.027 ( -0.000 3.903 -1.802) 4.299 5.194 ( -0.000 -5.632 3.777) 6.781 5.714 ( -0.000 2.646 0.221) 2.655 5.827 ( -0.000 2.325 3.439) 4.151 5.945 ( 0.000 -1.716 -2.403) 2.953 6.013 ( 0.000 5.308 -7.668) 9.326 6.047 ( 0.000 1.295 -1.376) 1.890 6.346 ( 0.000 -2.228 -2.030) 3.014 6.355 ( 0.000 -0.692 0.246) 0.734 6.883 ( -0.000 -22.906 16.400) 28.172 6.998 ( 0.000 -3.078 -3.758) 4.858 7.086 ( 0.000 -11.530 0.798) 11.558 7.348 ( -0.000 2.358 0.064) 2.359 7.422 ( 0.000 -4.577 -0.882) 4.661 7.529 ( -0.000 8.004 -2.000) 8.250 7.659 ( -0.000 -3.276 6.038) 6.869 7.736 ( -0.000 2.987 4.948) 5.780 7.968 ( -0.000 8.720 4.442) 9.786 8.188 ( -0.000 -0.656 2.766) 2.842 8.503 ( 0.000 1.729 -1.217) 2.114 8.532 ( -0.000 -1.727 0.996) 1.993 8.970 ( 0.000 2.751 -5.123) 5.815 9.069 ( 0.000 -2.028 0.736) 2.157 9.107 ( 0.000 -1.617 -0.201) 1.629 9.302 ( 0.000 -2.832 -2.698) 3.911 9.486 ( 0.000 3.069 -3.153) 4.399 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -0.000 15.714 15.828) 22.303 1.001 ( -0.000 16.841 15.904) 23.164 1.721 ( -0.000 29.770 18.435) 35.015 2.134 ( -0.000 1.339 12.583) 12.654 2.444 ( 0.000 -2.959 -5.646) 6.375 2.530 ( 0.000 -2.374 -0.076) 2.375 2.608 ( -0.000 1.963 0.817) 2.126 2.743 ( -0.000 -1.252 3.428) 3.649 2.763 ( 0.000 -0.156 -1.739) 1.746 3.264 ( -0.000 -5.561 2.649) 6.160 3.356 ( 0.000 -0.722 0.097) 0.728 3.595 ( 0.000 -0.355 -2.007) 2.039 4.141 ( 0.000 -0.371 -1.647) 1.688 4.299 ( 0.000 7.912 -4.636) 9.170 4.654 ( -0.000 3.971 5.108) 6.470 4.984 ( 0.000 -1.100 -2.888) 3.091 5.064 ( 0.000 5.752 -2.754) 6.377 5.158 ( 0.000 0.302 -3.726) 3.738 5.756 ( -0.000 2.389 -0.710) 2.492 5.853 ( 0.000 0.825 -2.711) 2.834 5.884 ( 0.000 -1.353 -3.198) 3.473 6.025 ( 0.000 2.433 -1.234) 2.728 6.057 ( -0.000 4.441 0.744) 4.503 6.263 ( 0.000 -5.051 -2.702) 5.728 6.356 ( 0.000 1.257 -0.585) 1.387 6.738 ( 0.000 -13.197 0.247) 13.200 6.891 ( 0.000 -10.477 1.299) 10.558 6.975 ( 0.000 -4.305 -0.316) 4.317 7.328 ( 0.000 -3.606 -1.433) 3.880 7.349 ( 0.000 -4.261 0.564) 4.298 7.640 ( -0.000 8.948 0.670) 8.973 7.750 ( -0.000 2.671 6.046) 6.610 7.883 ( -0.000 6.240 7.879) 10.051 8.138 ( -0.000 7.479 2.401) 7.855 8.225 ( -0.000 -1.978 6.050) 6.365 8.470 ( 0.000 -2.863 -1.481) 3.223 8.558 ( -0.000 2.512 0.947) 2.684 8.915 ( 0.000 3.754 -9.497) 10.212 9.040 ( 0.000 -3.918 1.558) 4.216 9.094 ( 0.000 0.649 -0.831) 1.055 9.202 ( 0.000 -8.858 -0.179) 8.859 9.469 ( 0.000 1.308 -3.859) 4.074 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -0.000 13.235 13.146) 18.655 1.392 ( -0.000 13.325 11.115) 17.352 2.087 ( -0.000 9.299 3.236) 9.846 2.301 ( 0.000 -5.206 -6.882) 8.629 2.446 ( -0.000 2.692 8.916) 9.313 2.500 ( -0.000 1.259 4.725) 4.890 2.676 ( 0.000 -2.642 -5.079) 5.725 2.723 ( -0.000 8.441 8.960) 12.309 2.784 ( -0.000 -1.341 3.627) 3.867 3.247 ( -0.000 -4.017 3.440) 5.288 3.343 ( 0.000 -0.922 -0.056) 0.924 3.573 ( 0.000 -1.084 -0.119) 1.091 4.114 ( 0.000 -0.235 -0.672) 0.711 4.405 ( -0.000 11.892 0.285) 11.896 4.753 ( -0.000 2.507 2.426) 3.489 4.891 ( 0.000 -2.540 -6.919) 7.371 5.083 ( 0.000 -0.167 -2.928) 2.933 5.125 ( 0.000 4.775 -3.418) 5.872 5.723 ( 0.000 -1.796 -2.664) 3.213 5.840 ( 0.000 0.744 -1.995) 2.130 5.862 ( -0.000 2.555 -0.624) 2.630 5.983 ( 0.000 -4.409 -3.882) 5.875 6.087 ( 0.000 -1.577 -3.306) 3.663 6.211 ( -0.000 0.918 2.497) 2.661 6.374 ( -0.000 1.095 0.710) 1.306 6.590 ( 0.000 -5.933 -1.881) 6.224 6.789 ( 0.000 -7.266 3.097) 7.899 6.938 ( 0.000 -1.340 -0.520) 1.437 7.259 ( 0.000 -3.739 -0.740) 3.811 7.303 ( 0.000 -3.235 -0.097) 3.236 7.777 ( -0.000 8.475 1.931) 8.692 7.868 ( -0.000 2.927 5.474) 6.208 8.085 ( -0.000 5.990 6.956) 9.179 8.189 ( 0.000 1.358 -1.715) 2.188 8.309 ( -0.000 -0.732 5.933) 5.978 8.430 ( -0.000 1.263 -0.351) 1.311 8.600 ( -0.000 1.022 1.256) 1.619 8.828 ( 0.000 2.360 -8.661) 8.977 9.008 ( 0.000 -6.105 1.963) 6.413 9.071 ( 0.000 -6.401 -1.826) 6.656 9.099 ( -0.000 1.420 -0.426) 1.482 9.418 ( 0.000 -1.151 -3.608) 3.787 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( -0.000 5.943 5.779) 8.289 1.652 ( -0.000 7.733 6.076) 9.834 2.124 ( 0.000 -6.118 -4.859) 7.813 2.209 ( -0.000 3.073 1.677) 3.501 2.427 ( 0.000 -0.360 -1.289) 1.338 2.574 ( 0.000 -2.393 -3.102) 3.918 2.617 ( -0.000 1.456 2.544) 2.931 2.805 ( -0.000 -0.696 1.502) 1.656 2.984 ( -0.000 4.885 7.641) 9.069 3.236 ( -0.000 -1.793 0.926) 2.018 3.332 ( 0.000 -0.027 -0.620) 0.621 3.561 ( 0.000 -0.805 0.334) 0.872 4.132 ( -0.000 0.892 1.672) 1.895 4.583 ( -0.000 8.491 2.212) 8.774 4.743 ( 0.000 -1.555 -4.843) 5.087 4.811 ( 0.000 1.600 -0.986) 1.879 5.007 ( 0.000 -4.139 -1.706) 4.477 5.162 ( -0.000 2.937 -0.631) 3.004 5.690 ( -0.000 0.268 0.092) 0.284 5.810 ( 0.000 -7.030 -2.272) 7.387 5.849 ( 0.000 1.227 -1.781) 2.163 5.877 ( 0.000 0.281 -0.550) 0.618 6.053 ( 0.000 0.851 -1.558) 1.775 6.249 ( -0.000 0.444 0.870) 0.977 6.387 ( -0.000 -0.580 0.599) 0.834 6.526 ( 0.000 -1.258 -0.816) 1.499 6.790 ( -0.000 -0.601 3.300) 3.355 6.911 ( 0.000 -0.771 -1.284) 1.497 7.214 ( 0.000 -1.512 -0.393) 1.563 7.267 ( 0.000 -1.435 -0.087) 1.438 7.908 ( -0.000 6.394 1.623) 6.597 7.956 ( -0.000 0.523 2.478) 2.532 8.151 ( -0.000 -4.073 3.169) 5.160 8.164 ( 0.000 0.708 -3.357) 3.431 8.397 ( -0.000 3.652 3.739) 5.227 8.473 ( 0.000 2.986 -1.409) 3.301 8.632 ( -0.000 0.410 3.487) 3.511 8.759 ( 0.000 0.648 -4.874) 4.917 8.892 ( 0.000 -7.498 -0.612) 7.523 9.031 ( 0.000 -0.310 -0.274) 0.414 9.122 ( -0.000 1.507 0.167) 1.516 9.357 ( 0.000 -1.410 -1.810) 2.295 ======================= Grid point 10 (6/75) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 10.111 10.111 18.156) 23.111 0.881 ( 13.474 13.474 16.880) 25.456 1.481 ( 17.323 17.323 27.474) 36.810 2.128 ( 0.580 0.580 11.273) 11.303 2.460 ( -1.341 -1.341 -5.733) 6.039 2.555 ( -0.790 -0.790 0.433) 1.199 2.588 ( 0.945 0.945 -0.327) 1.376 2.755 ( -0.403 -0.403 4.581) 4.616 2.763 ( -0.022 -0.022 -1.536) 1.536 3.300 ( -3.847 -3.847 1.291) 5.592 3.364 ( 0.532 0.532 0.026) 0.753 3.597 ( 0.209 0.209 -2.368) 2.386 4.154 ( 0.950 0.950 -0.280) 1.373 4.228 ( 4.524 4.524 -6.677) 9.247 4.626 ( 1.709 1.709 7.305) 7.694 4.975 ( -0.205 -0.205 -2.346) 2.364 5.030 ( 4.016 4.016 -3.348) 6.592 5.160 ( -0.562 -0.562 -4.740) 4.806 5.728 ( 0.630 0.630 0.713) 1.141 5.850 ( -0.640 -0.640 -2.234) 2.410 5.920 ( 1.400 1.400 -5.040) 5.415 5.986 ( 2.996 2.996 3.567) 5.538 6.028 ( 0.686 0.686 -2.005) 2.227 6.318 ( -1.054 -1.054 -1.726) 2.280 6.336 ( 0.660 0.660 -1.776) 2.006 6.878 ( -2.421 -2.421 -7.903) 8.612 6.884 ( -15.199 -15.199 8.398) 23.077 7.151 ( -5.746 -5.746 1.360) 8.240 7.243 ( -5.485 -5.485 1.152) 7.842 7.368 ( -4.967 -4.967 -1.631) 7.211 7.573 ( 7.784 7.784 0.219) 11.010 7.751 ( -0.337 -0.337 8.279) 8.292 7.853 ( 3.387 3.387 7.426) 8.837 8.094 ( 7.986 7.986 2.119) 11.490 8.242 ( -0.720 -0.720 5.898) 5.986 8.501 ( 2.580 2.580 -1.991) 4.157 8.512 ( 1.108 1.108 -3.176) 3.541 8.881 ( 2.573 2.573 -9.425) 10.102 9.069 ( -1.957 -1.957 1.157) 3.000 9.082 ( -2.029 -2.029 -0.538) 2.919 9.312 ( -0.915 -0.915 0.014) 1.295 9.422 ( -1.521 -1.521 -2.958) 3.657 ======================= Grid point 11 (7/75) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 6.454 11.166 14.897) 19.704 1.278 ( 9.370 12.766 14.295) 21.333 1.940 ( 5.515 14.067 6.950) 16.632 2.350 ( -0.662 -2.777 -4.889) 5.661 2.404 ( 1.341 3.509 18.986) 19.354 2.533 ( 0.841 -2.775 -0.193) 2.906 2.638 ( 0.414 4.648 5.591) 7.283 2.700 ( 0.041 -0.968 -5.929) 6.008 2.806 ( -0.558 -1.714 5.004) 5.319 3.276 ( -2.654 -3.255 2.121) 4.705 3.361 ( 1.030 -0.032 -1.234) 1.608 3.584 ( -0.361 -0.877 0.613) 1.130 4.149 ( 4.699 -0.218 -1.314) 4.884 4.255 ( -0.104 9.547 -1.956) 9.746 4.733 ( 0.967 1.552 4.426) 4.789 4.914 ( -1.119 -1.982 -5.673) 6.112 5.047 ( 2.009 4.582 -2.427) 5.561 5.101 ( 2.137 2.469 -4.998) 5.970 5.723 ( -2.681 -1.727 -0.725) 3.271 5.826 ( 0.622 1.898 -0.694) 2.115 5.864 ( 2.688 0.589 -4.218) 5.037 6.009 ( 0.848 0.208 -1.870) 2.064 6.089 ( -0.998 1.132 3.010) 3.367 6.257 ( 1.878 -4.268 -0.428) 4.682 6.352 ( 0.405 2.619 0.564) 2.710 6.693 ( -1.075 -9.734 -3.772) 10.495 6.831 ( -10.588 -6.066 3.086) 12.587 7.014 ( 1.427 -10.960 1.307) 11.129 7.231 ( -11.353 -0.963 -0.735) 11.417 7.284 ( -5.621 -4.127 -1.284) 7.091 7.705 ( 6.134 8.481 2.171) 10.689 7.863 ( 2.147 0.917 7.004) 7.383 8.010 ( 3.108 6.016 5.956) 9.018 8.186 ( 4.851 4.307 -0.798) 6.536 8.336 ( 1.887 0.256 7.672) 7.905 8.458 ( 3.714 -0.559 -3.176) 4.919 8.544 ( -0.298 5.915 -2.287) 6.349 8.791 ( 1.450 3.406 -9.554) 10.247 9.042 ( -1.626 -2.950 0.682) 3.437 9.064 ( -2.424 -0.593 -0.117) 2.498 9.233 ( 2.754 -9.153 -0.210) 9.561 9.383 ( -4.930 1.156 -3.464) 6.135 ======================= Grid point 12 (8/75) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 3.444 9.487 10.000) 14.207 1.591 ( 7.749 8.609 10.056) 15.339 2.140 ( 1.540 7.590 2.228) 8.058 2.218 ( 0.770 -4.870 -4.839) 6.908 2.452 ( 0.310 -3.414 -2.220) 4.084 2.564 ( -2.530 0.857 -0.282) 2.686 2.619 ( 1.086 -0.357 -2.021) 2.322 2.811 ( -2.737 -2.901 4.395) 5.935 2.940 ( 4.384 6.161 13.565) 15.530 3.252 ( -1.002 -1.489 -1.130) 2.121 3.334 ( 0.590 0.242 -2.443) 2.525 3.578 ( -0.868 -2.297 1.467) 2.860 4.152 ( 5.508 1.386 1.004) 5.768 4.422 ( 0.321 13.894 2.068) 14.050 4.763 ( -0.009 -1.389 -3.008) 3.314 4.803 ( -0.326 -0.241 -3.263) 3.288 5.048 ( 1.686 -0.495 -2.522) 3.074 5.120 ( 1.446 4.297 0.759) 4.597 5.693 ( -1.501 -1.803 0.757) 2.465 5.833 ( 1.006 1.064 -1.396) 2.023 5.859 ( -0.523 1.025 0.355) 1.204 5.949 ( 0.337 -7.931 -0.877) 7.986 6.061 ( 0.693 -1.520 -1.175) 2.042 6.238 ( -0.194 -0.418 0.951) 1.057 6.402 ( 0.985 -0.063 2.500) 2.688 6.548 ( -1.774 -4.436 -2.678) 5.477 6.812 ( -3.570 -3.323 3.832) 6.202 6.925 ( -1.027 -4.492 0.354) 4.621 7.187 ( -8.307 -2.062 -1.852) 8.757 7.228 ( -8.148 -2.943 -0.249) 8.667 7.846 ( 5.084 7.423 2.271) 9.280 7.955 ( 2.331 2.375 3.113) 4.557 8.123 ( 1.094 3.675 -1.315) 4.054 8.221 ( 4.091 0.068 1.385) 4.319 8.402 ( 5.412 1.377 2.120) 5.973 8.460 ( 3.976 2.671 0.758) 4.850 8.586 ( -1.090 5.278 -2.723) 6.038 8.733 ( 0.706 3.405 -5.170) 6.230 9.004 ( -0.853 -5.464 -0.703) 5.575 9.043 ( -1.603 -2.490 -0.163) 2.966 9.121 ( 0.807 -4.524 1.139) 4.735 9.344 ( -4.335 -0.564 -2.660) 5.117 ======================= Grid point 13 (9/75) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 4.102 0.771 1.127) 4.323 1.745 ( 4.432 -1.193 1.398) 4.798 2.096 ( 3.632 0.915 -1.706) 4.115 2.239 ( 0.651 -1.007 1.617) 2.013 2.416 ( -0.453 1.224 -0.019) 1.305 2.538 ( -1.496 0.996 -0.644) 1.909 2.620 ( -0.945 0.302 -1.198) 1.555 2.798 ( -2.324 -2.225 -0.087) 3.219 3.063 ( 3.544 -2.373 -0.668) 4.317 3.212 ( -0.159 1.300 -3.997) 4.206 3.327 ( 0.423 1.193 -0.038) 1.266 3.562 ( -0.958 -1.818 0.485) 2.112 4.172 ( 5.606 0.335 -1.501) 5.813 4.611 ( 0.286 5.173 1.428) 5.375 4.724 ( -0.616 0.502 2.881) 2.988 4.814 ( 0.789 4.240 -0.059) 4.314 4.988 ( 1.522 -2.894 -1.433) 3.570 5.185 ( 0.410 0.352 2.935) 2.985 5.697 ( -0.937 -1.519 1.549) 2.363 5.795 ( -0.560 -4.622 1.917) 5.035 5.850 ( -0.712 0.241 1.610) 1.777 5.903 ( 1.962 -1.389 1.957) 3.099 6.068 ( 1.865 0.801 1.599) 2.584 6.240 ( -1.286 -0.120 -0.297) 1.325 6.396 ( -0.924 -2.592 0.847) 2.879 6.507 ( -1.351 -0.048 0.046) 1.353 6.809 ( 0.375 -2.166 -1.560) 2.695 6.897 ( -2.144 -1.325 1.978) 3.204 7.152 ( -7.627 0.416 -0.913) 7.692 7.194 ( -8.764 -1.496 0.058) 8.891 7.937 ( 2.071 3.294 -1.257) 4.089 8.006 ( 4.812 0.845 0.139) 4.888 8.106 ( 1.366 3.090 -4.819) 5.886 8.202 ( 2.257 -4.165 1.768) 5.056 8.448 ( 6.393 2.650 -5.176) 8.642 8.507 ( 3.428 3.275 3.232) 5.738 8.618 ( 0.546 4.371 -4.421) 6.241 8.741 ( -0.617 1.057 1.651) 2.055 8.877 ( 1.506 -4.055 -2.713) 5.106 9.031 ( -1.566 -1.642 1.731) 2.854 9.127 ( -1.595 -1.069 2.368) 3.049 9.318 ( -3.867 0.288 0.194) 3.882 ======================= Grid point 15 (10/75) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 5.982 -12.071 -7.686) 15.511 1.603 ( 5.881 -10.294 -6.955) 13.745 2.148 ( 0.888 0.810 -2.987) 3.219 2.241 ( 1.090 2.576 4.885) 5.629 2.450 ( -0.165 0.966 2.096) 2.314 2.544 ( -1.077 -2.249 -5.155) 5.726 2.627 ( -0.227 4.099 2.829) 4.985 2.760 ( -1.799 -1.090 -2.250) 3.080 2.896 ( 3.975 -10.505 -8.663) 14.184 3.179 ( -1.614 3.510 -5.848) 7.009 3.338 ( 1.127 1.099 -0.601) 1.685 3.556 ( -0.780 0.473 0.375) 0.986 4.143 ( 4.932 0.123 -1.215) 5.081 4.555 ( 0.231 -8.984 -1.914) 9.189 4.796 ( -0.002 -1.670 1.870) 2.507 4.859 ( 0.382 0.324 4.185) 4.215 5.032 ( 0.291 7.079 2.491) 7.510 5.198 ( 0.704 -4.032 3.272) 5.240 5.696 ( -1.454 -0.574 2.870) 3.268 5.851 ( -0.206 2.046 1.581) 2.594 5.891 ( 1.405 -1.242 4.606) 4.973 5.928 ( 0.591 1.145 5.895) 6.035 6.101 ( 1.378 -1.179 3.485) 3.928 6.226 ( -0.572 -1.030 -0.865) 1.462 6.387 ( 0.430 -0.213 0.210) 0.524 6.529 ( -1.455 1.969 1.398) 2.819 6.732 ( -0.980 -0.619 -4.425) 4.574 6.912 ( -2.378 -0.193 1.109) 2.631 7.172 ( -5.952 2.676 -0.126) 6.528 7.197 ( -9.135 1.399 0.566) 9.259 7.894 ( 2.254 -2.934 -4.165) 5.572 7.942 ( 4.946 -4.401 -3.901) 7.684 8.111 ( 0.849 1.732 -3.048) 3.607 8.197 ( 1.268 1.593 -0.020) 2.036 8.367 ( 5.181 -2.030 -6.006) 8.187 8.511 ( 3.131 -6.301 -3.351) 7.793 8.590 ( 1.801 2.416 -0.238) 3.023 8.808 ( -1.410 4.803 1.946) 5.370 8.896 ( 2.171 8.418 -2.088) 8.941 9.040 ( -1.337 -0.612 2.092) 2.557 9.133 ( -1.043 -3.561 4.015) 5.467 9.365 ( -3.878 2.122 3.370) 5.559 ======================= Grid point 16 (11/75) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 8.267 -16.724 -10.013) 21.173 1.300 ( 9.940 -15.683 -10.856) 21.509 2.059 ( 1.491 -7.926 -2.468) 8.434 2.245 ( 4.541 -16.019 -17.916) 24.458 2.381 ( -0.930 4.013 5.392) 6.785 2.505 ( 0.268 1.927 0.624) 2.043 2.635 ( -0.676 -3.099 -2.976) 4.349 2.728 ( 0.665 1.397 -1.296) 2.018 2.765 ( 0.655 -0.202 1.849) 1.972 3.158 ( -3.746 5.492 -5.393) 8.560 3.350 ( 1.533 1.813 -0.659) 2.464 3.582 ( -0.499 1.327 1.476) 2.047 4.157 ( 3.815 0.924 1.157) 4.093 4.415 ( 0.529 -8.769 1.709) 8.950 4.728 ( 1.132 -5.544 -2.076) 6.027 4.932 ( -2.840 2.771 0.763) 4.041 5.138 ( 0.934 0.215 4.036) 4.149 5.184 ( 1.821 -3.388 2.757) 4.732 5.751 ( -2.598 -0.745 4.719) 5.438 5.866 ( -0.099 -0.141 0.859) 0.876 5.926 ( 4.869 -0.927 4.402) 6.629 6.042 ( 0.070 0.279 4.301) 4.311 6.126 ( 0.310 -5.028 1.561) 5.274 6.207 ( 1.267 3.247 1.335) 3.732 6.381 ( 1.355 -1.229 0.574) 1.917 6.585 ( -2.632 4.491 -1.180) 5.338 6.737 ( -3.737 7.518 -0.212) 8.398 6.934 ( -1.742 1.635 1.408) 2.774 7.207 ( -7.949 3.624 -0.971) 8.790 7.241 ( -6.829 3.065 0.827) 7.531 7.777 ( 4.092 -5.280 -4.216) 7.899 7.822 ( 2.860 -5.087 -3.922) 7.032 8.017 ( 3.029 -7.492 -4.373) 9.189 8.192 ( 0.079 0.908 -3.964) 4.067 8.276 ( 6.439 -2.674 -3.279) 7.704 8.418 ( -0.188 2.566 -4.567) 5.242 8.595 ( 1.921 -1.791 0.280) 2.641 8.911 ( -0.746 5.792 1.962) 6.161 8.967 ( 0.493 5.770 -2.167) 6.183 9.069 ( -2.486 1.209 0.727) 2.858 9.170 ( 2.752 -0.333 6.227) 6.816 9.438 ( -4.527 0.596 3.982) 6.059 ======================= Grid point 17 (12/75) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 10.735 -19.575 -9.540) 24.278 0.924 ( 18.130 -17.676 -9.766) 27.139 1.559 ( 13.328 -37.303 -14.822) 42.295 2.036 ( 0.212 0.088 -3.841) 3.847 2.494 ( -1.715 3.439 3.422) 5.146 2.528 ( -0.373 1.808 -0.461) 1.903 2.603 ( -0.700 -0.540 0.427) 0.982 2.709 ( 0.819 0.313 -1.848) 2.045 2.775 ( 1.192 -1.283 -0.548) 1.835 3.202 ( -4.965 7.384 -1.418) 9.010 3.360 ( 0.951 0.610 -0.439) 1.213 3.630 ( -0.290 1.448 2.526) 2.926 4.168 ( 1.070 -0.929 0.326) 1.454 4.409 ( 4.952 -0.867 7.197) 8.779 4.616 ( -0.970 -8.120 0.206) 8.181 4.946 ( -4.399 3.358 -4.697) 7.259 5.136 ( 4.396 -5.109 2.396) 7.153 5.178 ( 0.777 -1.749 -0.471) 1.971 5.759 ( -0.831 -3.442 1.380) 3.800 5.896 ( 2.730 -2.400 2.255) 4.277 5.961 ( 6.074 0.679 1.101) 6.210 6.058 ( -0.797 -3.851 3.537) 5.289 6.070 ( -0.654 -2.055 2.541) 3.333 6.301 ( -0.234 4.237 1.536) 4.513 6.372 ( 2.512 -1.390 0.321) 2.889 6.598 ( -9.655 5.415 -7.076) 13.138 6.900 ( -0.868 10.817 3.417) 11.377 7.004 ( 0.013 5.450 1.586) 5.676 7.233 ( -11.898 0.762 -0.374) 11.929 7.296 ( -5.054 5.559 -1.050) 7.586 7.661 ( 4.567 -3.444 -3.120) 6.516 7.703 ( 1.623 -6.695 -1.665) 7.087 7.849 ( 5.661 -9.002 -2.570) 10.940 8.114 ( 3.262 -1.897 -5.647) 6.792 8.210 ( 4.807 -2.981 -0.378) 5.669 8.428 ( -3.450 7.195 -5.262) 9.559 8.564 ( 2.277 -3.307 0.630) 4.065 8.972 ( -0.279 2.605 -1.644) 3.093 9.031 ( -0.772 4.220 1.668) 4.602 9.083 ( -2.775 -0.828 1.215) 3.140 9.281 ( 5.448 5.391 4.173) 8.726 9.476 ( -5.942 -2.220 2.970) 7.004 ======================= Grid point 18 (13/75) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 17.904 -17.904 0.000) 25.320 0.596 ( 21.370 -21.370 0.000) 30.221 0.915 ( 32.796 -32.796 0.000) 46.381 2.013 ( -0.052 0.052 -0.000) 0.074 2.546 ( -1.221 1.221 -0.000) 1.727 2.560 ( -1.968 1.968 -0.000) 2.784 2.608 ( -0.583 0.583 -0.000) 0.824 2.695 ( 0.618 -0.618 0.000) 0.874 2.743 ( 1.544 -1.544 0.000) 2.184 3.284 ( -4.954 4.954 -0.000) 7.006 3.358 ( 0.318 -0.318 0.000) 0.450 3.670 ( -0.971 0.971 -0.000) 1.373 4.157 ( 0.367 -0.367 0.000) 0.519 4.491 ( 3.091 -3.091 0.000) 4.372 4.583 ( -1.117 1.117 -0.000) 1.580 4.918 ( -3.569 3.569 -0.000) 5.048 5.085 ( 4.728 -4.728 0.000) 6.687 5.119 ( 3.485 -3.485 0.000) 4.929 5.728 ( 2.033 -2.033 0.000) 2.875 5.833 ( 4.382 -4.382 0.000) 6.197 5.994 ( 1.309 -1.309 0.000) 1.852 6.063 ( 1.029 -1.029 0.000) 1.455 6.113 ( -3.241 3.241 -0.000) 4.583 6.327 ( 3.419 -3.419 0.000) 4.835 6.354 ( -1.622 1.622 -0.000) 2.293 6.572 ( -5.104 5.104 -0.000) 7.218 7.024 ( -2.003 2.003 -0.000) 2.833 7.127 ( -5.832 5.832 -0.000) 8.248 7.218 ( -3.364 3.364 -0.000) 4.757 7.377 ( -7.162 7.162 -0.000) 10.129 7.592 ( 5.958 -5.958 0.000) 8.426 7.626 ( 1.125 -1.125 0.000) 1.592 7.725 ( 5.187 -5.187 0.000) 7.335 8.019 ( 6.652 -6.652 0.000) 9.408 8.178 ( 1.189 -1.189 0.000) 1.681 8.468 ( -4.919 4.919 -0.000) 6.957 8.529 ( 2.389 -2.389 0.000) 3.378 8.975 ( -0.630 0.630 -0.000) 0.891 9.078 ( 0.724 -0.724 0.000) 1.025 9.092 ( -2.292 2.292 -0.000) 3.242 9.394 ( -1.071 1.071 -0.000) 1.515 9.464 ( -1.340 1.340 -0.000) 1.894 ======================= Grid point 21 (14/75) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 7.544 7.544 10.853) 15.219 1.594 ( 9.861 9.861 11.515) 18.085 2.086 ( 6.400 6.400 3.728) 9.789 2.258 ( -1.651 -1.651 -4.902) 5.430 2.504 ( -1.639 -1.639 -4.286) 4.873 2.519 ( -1.157 -1.157 1.287) 2.082 2.630 ( 0.014 0.014 -3.511) 3.511 2.812 ( -3.309 -3.309 7.516) 8.854 2.929 ( 5.801 5.801 14.626) 16.769 3.254 ( -1.225 -1.225 -1.729) 2.447 3.337 ( 0.590 0.590 -3.528) 3.625 3.590 ( -2.105 -2.105 2.154) 3.674 4.248 ( 6.534 6.534 0.433) 9.251 4.255 ( 5.736 5.736 1.488) 8.247 4.776 ( 0.183 0.183 0.500) 0.563 4.801 ( -2.014 -2.014 -7.155) 7.702 5.069 ( 2.854 2.854 1.173) 4.203 5.094 ( 2.982 2.982 -1.775) 4.576 5.694 ( -1.684 -1.684 1.275) 2.701 5.837 ( 0.520 0.520 -2.544) 2.648 5.843 ( 0.381 0.381 1.701) 1.784 6.003 ( 0.125 0.125 0.070) 0.190 6.075 ( -4.001 -4.001 -0.243) 5.664 6.257 ( -0.469 -0.469 -0.796) 1.036 6.409 ( 2.064 2.064 4.038) 4.983 6.589 ( -5.298 -5.298 -5.557) 9.329 6.771 ( -5.912 -5.912 6.336) 10.490 7.010 ( -5.643 -5.643 0.969) 8.039 7.085 ( -5.641 -5.641 -0.952) 8.035 7.187 ( -5.130 -5.130 -2.008) 7.528 7.835 ( 7.019 7.019 2.929) 10.350 7.949 ( 0.636 0.636 2.279) 2.450 8.117 ( 5.792 5.792 0.475) 8.205 8.246 ( 3.997 3.997 0.939) 5.729 8.459 ( 2.300 2.300 -3.372) 4.685 8.461 ( 2.635 2.635 4.917) 6.170 8.532 ( 4.630 4.630 -2.780) 7.113 8.701 ( 2.383 2.383 -7.012) 7.780 9.027 ( -2.513 -2.513 1.736) 3.955 9.036 ( -1.966 -1.966 0.193) 2.786 9.248 ( -3.337 -3.337 -0.083) 4.719 9.253 ( -3.298 -3.298 -3.989) 6.137 ======================= Grid point 22 (15/75) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 5.390 6.010 5.894) 9.996 1.813 ( 7.058 3.571 5.561) 9.669 2.165 ( 5.137 -0.781 -2.522) 5.776 2.233 ( 0.870 4.189 3.325) 5.418 2.406 ( -0.598 -1.638 -4.243) 4.588 2.502 ( -2.979 -0.434 -1.732) 3.474 2.600 ( -1.230 -0.242 -1.239) 1.763 2.802 ( -3.815 -4.254 0.951) 5.792 3.124 ( 3.290 0.686 3.307) 4.715 3.197 ( 0.290 1.025 -5.949) 6.043 3.315 ( 1.160 1.835 -0.629) 2.260 3.576 ( -2.477 -3.339 1.233) 4.336 4.284 ( 12.343 0.965 -0.015) 12.381 4.467 ( 1.040 15.240 2.240) 15.439 4.713 ( -1.188 -0.691 -0.538) 1.475 4.772 ( -0.626 0.755 -1.109) 1.481 5.083 ( 4.321 -2.868 0.858) 5.257 5.161 ( -0.115 3.368 3.395) 4.784 5.710 ( 0.219 -0.669 2.596) 2.689 5.814 ( -2.434 -1.539 0.161) 2.884 5.860 ( -2.516 -3.519 2.783) 5.144 5.972 ( 0.893 -5.939 2.664) 6.571 6.056 ( -2.568 1.388 2.223) 3.669 6.245 ( 2.237 0.532 -1.068) 2.535 6.430 ( -2.889 -6.374 -1.211) 7.102 6.492 ( -1.385 0.219 2.108) 2.532 6.814 ( -2.503 -0.347 3.416) 4.249 6.924 ( -0.910 -6.296 1.015) 6.441 7.031 ( -9.312 -1.556 -1.878) 9.626 7.104 ( -8.713 -3.502 -0.971) 9.441 7.936 ( 4.412 2.709 -0.707) 5.225 7.982 ( 1.083 5.562 -0.133) 5.668 8.150 ( 7.868 2.990 -4.442) 9.517 8.295 ( 4.009 -0.870 1.136) 4.257 8.457 ( 1.470 4.760 -3.507) 6.093 8.522 ( 5.314 3.914 -3.807) 7.619 8.564 ( 4.699 4.150 0.507) 6.289 8.695 ( 0.301 5.283 -2.032) 5.668 8.982 ( 0.011 -6.078 -1.598) 6.285 9.030 ( -2.536 -2.054 2.163) 3.916 9.139 ( -0.761 -4.710 1.623) 5.040 9.243 ( -6.729 -0.011 -0.022) 6.729 ======================= Grid point 23 (16/75) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 6.993 -3.159 -0.175) 7.676 1.798 ( 6.312 -6.521 -3.202) 9.623 2.148 ( 4.751 2.071 -1.759) 5.473 2.268 ( 1.585 -2.443 0.433) 2.944 2.407 ( -1.920 4.084 0.838) 4.589 2.500 ( -3.695 2.224 -0.409) 4.332 2.585 ( -0.894 0.806 -0.354) 1.255 2.752 ( -2.193 -1.619 -1.617) 3.169 3.063 ( 2.903 -5.589 -5.131) 8.124 3.129 ( -0.333 1.634 -7.320) 7.508 3.341 ( 1.603 1.406 -0.346) 2.161 3.544 ( -2.337 -1.859 0.014) 2.986 4.257 ( 11.588 -0.694 -2.711) 11.921 4.621 ( 0.102 2.000 -0.460) 2.055 4.754 ( -1.486 2.775 1.391) 3.441 4.837 ( 0.457 8.254 3.114) 8.833 5.027 ( 2.891 -6.725 1.804) 7.539 5.231 ( -1.022 -0.708 3.711) 3.914 5.712 ( 0.052 -2.718 2.308) 3.566 5.810 ( -3.974 -1.393 2.829) 5.073 5.893 ( -1.796 0.159 7.351) 7.569 5.971 ( 1.788 -3.207 4.598) 5.884 6.121 ( -0.482 0.715 3.801) 3.898 6.240 ( 2.998 0.343 -0.302) 3.032 6.366 ( -4.107 -1.200 0.989) 4.392 6.523 ( 0.705 -1.619 3.116) 3.581 6.766 ( -0.201 -4.592 -4.180) 6.212 6.895 ( -2.313 -2.632 1.275) 3.728 7.022 ( -8.980 3.184 0.091) 9.528 7.069 ( -9.519 -1.339 0.472) 9.624 7.923 ( 2.375 1.678 -4.429) 5.298 8.053 ( 1.780 3.436 -1.393) 4.113 8.097 ( 7.506 0.625 -5.369) 9.249 8.255 ( 4.705 -3.639 -1.048) 6.040 8.430 ( 2.118 1.556 -5.800) 6.367 8.541 ( 3.001 4.383 -4.564) 7.003 8.641 ( 5.466 5.520 0.392) 7.778 8.734 ( -0.845 1.673 -0.844) 2.056 8.861 ( 1.985 -1.640 -3.694) 4.503 9.029 ( -2.879 -1.638 1.485) 3.630 9.157 ( -1.442 -2.402 5.865) 6.500 9.274 ( -5.619 1.144 3.750) 6.851 ======================= Grid point 24 (17/75) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 9.421 -15.221 -5.222) 18.647 1.639 ( 12.085 -10.347 -5.481) 16.827 2.102 ( 0.889 -0.344 -5.327) 5.412 2.305 ( 0.125 3.467 2.824) 4.473 2.455 ( -0.942 -2.157 -2.013) 3.098 2.473 ( -1.474 0.542 -1.615) 2.253 2.646 ( 0.162 2.626 1.737) 3.152 2.732 ( -0.187 0.859 -0.462) 0.993 2.852 ( 3.196 -11.513 -5.283) 13.064 3.052 ( -2.323 2.644 -7.743) 8.505 3.349 ( 2.027 1.754 -0.951) 2.844 3.544 ( -2.412 1.222 0.613) 2.773 4.232 ( 9.543 0.518 -0.486) 9.569 4.548 ( 1.553 -8.096 -0.404) 8.254 4.797 ( -1.135 0.726 -1.097) 1.737 4.886 ( -0.408 -4.413 0.543) 4.465 5.071 ( -0.717 8.167 2.394) 8.541 5.249 ( -0.796 -2.991 2.949) 4.275 5.744 ( -0.375 -1.656 6.199) 6.427 5.838 ( -2.471 0.835 1.335) 2.930 5.976 ( -1.417 -0.790 3.993) 4.310 6.044 ( 2.459 0.305 8.241) 8.605 6.168 ( 0.730 -0.226 4.322) 4.389 6.243 ( 3.271 -2.125 1.402) 4.145 6.403 ( 0.566 2.139 0.892) 2.385 6.540 ( -0.710 -0.821 2.752) 2.959 6.636 ( -3.837 -3.627 -4.780) 7.123 6.894 ( -2.118 0.447 1.685) 2.743 7.060 ( -8.741 1.175 0.108) 8.820 7.095 ( -6.955 4.039 0.383) 8.052 7.860 ( 3.333 -0.432 -6.115) 6.978 7.970 ( 6.533 -5.831 -3.915) 9.592 8.087 ( 0.209 2.254 -2.878) 3.662 8.199 ( 3.671 -0.887 -2.607) 4.589 8.367 ( 3.660 -0.488 -4.198) 5.591 8.455 ( 1.406 -4.716 -6.349) 8.033 8.663 ( 4.742 -1.834 0.917) 5.166 8.792 ( 0.478 9.471 -1.545) 9.608 8.878 ( -0.293 7.781 -2.824) 8.283 9.025 ( -4.061 -0.986 0.529) 4.212 9.217 ( 1.133 -1.755 7.167) 7.466 9.354 ( -5.286 1.071 4.856) 7.257 ======================= Grid point 25 (18/75) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 12.565 -18.430 -5.238) 22.913 1.393 ( 17.479 -14.391 -4.711) 23.126 2.037 ( 0.526 -0.126 -3.599) 3.640 2.175 ( 12.322 -22.752 -7.794) 27.023 2.418 ( -2.503 2.984 3.587) 5.295 2.487 ( -2.029 2.170 -1.600) 3.375 2.622 ( 1.849 -3.057 -0.241) 3.581 2.704 ( -0.143 1.102 -1.926) 2.223 2.810 ( 1.174 -0.381 2.127) 2.459 3.020 ( -6.132 6.302 -4.311) 9.793 3.363 ( 1.528 1.462 -0.529) 2.180 3.586 ( -2.404 2.575 1.361) 3.776 4.229 ( 5.843 -1.514 -0.458) 6.053 4.481 ( 3.103 -3.078 4.132) 6.015 4.726 ( 1.196 -7.726 -0.646) 7.845 4.846 ( -4.563 1.853 -4.255) 6.509 5.185 ( 0.602 3.649 0.976) 3.825 5.237 ( 0.353 -3.256 1.915) 3.794 5.787 ( -0.685 -3.069 3.541) 4.735 5.888 ( -0.497 3.173 2.961) 4.369 6.031 ( -1.101 1.667 2.327) 3.067 6.098 ( 4.284 -2.594 3.110) 5.895 6.184 ( 6.280 -8.078 1.485) 10.339 6.253 ( 0.430 1.939 2.559) 3.239 6.412 ( -0.690 -0.395 0.200) 0.819 6.503 ( -0.616 -3.265 -2.472) 4.142 6.675 ( -8.374 10.603 1.497) 13.594 6.950 ( -0.685 1.931 3.322) 3.903 7.083 ( -7.545 1.981 0.277) 7.805 7.149 ( -6.366 4.723 -1.308) 8.034 7.762 ( 4.591 -1.934 -4.816) 6.929 7.834 ( 4.064 -6.845 -3.083) 8.536 8.058 ( 5.017 -6.271 2.049) 8.288 8.146 ( 2.235 -1.580 -2.975) 4.042 8.295 ( -1.909 2.462 -7.732) 8.336 8.338 ( 4.228 -2.215 -2.108) 5.218 8.644 ( 3.309 -2.463 0.401) 4.144 8.897 ( 1.045 8.376 -1.656) 8.602 8.952 ( -2.047 5.449 -0.397) 5.835 9.023 ( -5.407 0.466 0.288) 5.434 9.300 ( 3.666 1.747 4.800) 6.288 9.412 ( -5.950 -1.086 3.204) 6.844 ======================= Grid point 26 (19/75) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 17.300 -17.300 0.000) 24.466 1.139 ( 18.517 -18.517 0.000) 26.188 1.739 ( 27.094 -27.094 0.000) 38.317 2.014 ( 0.269 -0.269 0.000) 0.381 2.493 ( -2.695 2.695 -0.000) 3.811 2.501 ( -2.299 2.299 -0.000) 3.251 2.601 ( 0.431 -0.431 0.000) 0.609 2.702 ( -0.233 0.233 -0.000) 0.330 2.796 ( 2.271 -2.271 0.000) 3.212 3.101 ( -8.012 8.012 -0.000) 11.331 3.367 ( 0.323 -0.323 0.000) 0.457 3.632 ( -2.118 2.118 -0.000) 2.995 4.190 ( 2.550 -2.550 0.000) 3.606 4.547 ( -1.065 1.065 -0.000) 1.506 4.608 ( 5.181 -5.181 0.000) 7.326 4.832 ( -2.770 2.770 -0.000) 3.918 5.193 ( 1.601 -1.601 0.000) 2.265 5.212 ( 3.532 -3.532 0.000) 4.996 5.775 ( 1.480 -1.480 0.000) 2.094 5.955 ( 0.051 -0.051 0.000) 0.073 6.046 ( 1.586 -1.586 0.000) 2.243 6.084 ( 5.296 -5.296 0.000) 7.490 6.092 ( 1.633 -1.633 0.000) 2.310 6.297 ( -2.172 2.172 -0.000) 3.072 6.413 ( 0.514 -0.514 0.000) 0.727 6.452 ( -0.547 0.547 -0.000) 0.774 6.852 ( -11.144 11.144 -0.000) 15.760 7.001 ( -1.633 1.633 -0.000) 2.309 7.123 ( -3.833 3.833 -0.000) 5.421 7.203 ( -5.785 5.785 -0.000) 8.181 7.701 ( 3.523 -3.523 0.000) 4.983 7.720 ( 4.697 -4.697 0.000) 6.642 7.953 ( 10.124 -10.124 0.000) 14.318 8.099 ( 1.174 -1.174 0.000) 1.660 8.284 ( 4.860 -4.860 0.000) 6.873 8.306 ( -6.640 6.640 -0.000) 9.391 8.608 ( 3.114 -3.114 0.000) 4.404 8.950 ( -1.372 1.372 -0.000) 1.940 9.009 ( -3.665 3.665 -0.000) 5.184 9.054 ( -2.893 2.893 -0.000) 4.092 9.374 ( -0.168 0.168 -0.000) 0.238 9.416 ( -2.048 2.048 -0.000) 2.897 ======================= Grid point 31 (20/75) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 4.419 4.419 3.082) 6.969 1.899 ( 1.034 1.034 -0.339) 1.501 2.233 ( 3.745 3.745 -2.184) 5.729 2.255 ( 0.883 0.883 -1.668) 2.084 2.357 ( -0.375 -0.375 -0.218) 0.573 2.443 ( -2.106 -2.106 -0.581) 3.034 2.573 ( -0.568 -0.568 0.387) 0.892 2.747 ( -2.175 -2.175 -2.223) 3.796 3.106 ( 1.262 1.262 -8.559) 8.743 3.130 ( -1.057 -1.057 -2.934) 3.293 3.342 ( 1.954 1.954 0.130) 2.767 3.542 ( -3.364 -3.364 -0.315) 4.767 4.463 ( 6.799 6.799 -0.550) 9.630 4.464 ( 7.006 7.006 -3.692) 10.574 4.754 ( 1.324 1.324 5.228) 5.554 4.762 ( 0.423 0.423 -0.043) 0.600 5.143 ( -1.013 -1.013 2.153) 2.586 5.197 ( -1.489 -1.489 3.476) 4.064 5.742 ( -0.343 -0.343 0.817) 0.950 5.788 ( -4.188 -4.188 3.842) 7.060 5.869 ( -3.937 -3.937 7.186) 9.091 6.034 ( 0.822 0.822 4.514) 4.661 6.079 ( -1.936 -1.936 4.845) 5.565 6.264 ( 1.733 1.733 -0.535) 2.508 6.355 ( -2.850 -2.850 0.481) 4.060 6.541 ( -0.280 -0.280 4.414) 4.432 6.831 ( -1.114 -1.114 -0.456) 1.640 6.891 ( -3.639 -3.639 -2.262) 5.622 6.921 ( -4.451 -4.451 1.877) 6.568 6.994 ( -4.701 -4.701 -0.098) 6.649 7.931 ( 2.760 2.760 -4.600) 6.033 8.015 ( 3.600 3.600 -2.183) 5.539 8.183 ( 5.082 5.082 -4.509) 8.485 8.327 ( 0.658 0.658 -2.514) 2.680 8.412 ( 2.250 2.250 -4.237) 5.299 8.535 ( 4.438 4.438 -4.257) 7.584 8.617 ( 3.392 3.392 -1.455) 5.013 8.701 ( 4.716 4.716 -1.911) 6.938 8.950 ( -3.039 -3.039 -2.111) 4.788 8.995 ( -3.215 -3.215 -1.280) 4.723 9.165 ( -1.807 -1.807 6.400) 6.891 9.215 ( -2.369 -2.369 5.180) 6.169 ======================= Grid point 34 (21/75) ======================= q-point: (-0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 6.442 -7.480 -0.637) 9.892 1.861 ( 7.077 -2.080 -0.607) 7.402 2.133 ( 2.612 -2.714 -7.015) 7.962 2.256 ( -3.968 3.429 -2.762) 5.927 2.381 ( -1.233 2.491 0.009) 2.780 2.446 ( -2.928 0.497 0.574) 3.025 2.619 ( 1.681 2.476 3.590) 4.674 2.704 ( -0.804 0.938 -2.351) 2.655 2.998 ( 0.619 -2.233 -7.179) 7.543 3.042 ( -0.183 -3.451 -4.683) 5.820 3.361 ( 2.262 0.970 -0.256) 2.475 3.496 ( -3.693 -0.987 -1.041) 3.962 4.407 ( 14.187 -1.729 -1.879) 14.415 4.601 ( -1.518 6.159 -1.091) 6.436 4.753 ( 2.756 -0.603 -0.633) 2.892 4.876 ( -0.873 9.035 1.921) 9.279 5.069 ( 0.244 -10.919 0.448) 10.931 5.218 ( -7.690 -0.734 1.277) 7.830 5.764 ( 0.002 -0.255 4.783) 4.790 5.816 ( -1.679 -2.397 6.087) 6.754 5.947 ( -2.709 -1.193 5.521) 6.264 6.065 ( -1.527 -1.737 4.183) 4.780 6.149 ( 0.101 3.182 4.295) 5.346 6.301 ( 2.632 0.982 2.231) 3.588 6.372 ( -0.003 -0.725 4.188) 4.250 6.576 ( -0.742 -2.467 2.221) 3.402 6.716 ( 1.762 -8.241 -2.703) 8.851 6.852 ( -5.638 -0.342 0.456) 5.667 6.942 ( -4.026 1.645 1.548) 4.616 6.974 ( -4.866 0.782 0.372) 4.942 7.897 ( 4.079 1.811 -5.591) 7.154 8.012 ( -0.779 4.519 -5.371) 7.062 8.136 ( 7.805 -3.203 -4.580) 9.600 8.288 ( 0.894 0.782 -2.648) 2.902 8.380 ( 3.640 0.125 -3.726) 5.211 8.518 ( 1.667 0.056 -3.787) 4.138 8.672 ( 0.910 8.300 -1.697) 8.520 8.738 ( 3.685 3.883 -1.828) 5.657 8.836 ( 1.338 -5.095 -2.636) 5.891 8.964 ( -6.700 -0.185 -1.132) 6.797 9.245 ( 0.450 -1.031 7.069) 7.158 9.286 ( -2.904 0.344 6.238) 6.889 ======================= Grid point 35 (22/75) ======================= q-point: (-0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 12.475 -15.480 -1.988) 19.980 1.758 ( 11.723 -9.532 -2.078) 15.252 2.039 ( 0.419 0.702 -4.648) 4.720 2.309 ( -5.636 5.627 0.773) 8.002 2.400 ( 0.547 1.681 -1.895) 2.592 2.444 ( -1.815 -2.226 0.317) 2.889 2.666 ( -0.207 1.464 -0.926) 1.745 2.737 ( -0.372 4.128 1.102) 4.289 2.833 ( 3.265 -9.914 -2.894) 10.831 2.951 ( 0.556 -1.115 -3.900) 4.094 3.366 ( 1.754 0.984 -0.566) 2.089 3.502 ( -4.348 2.478 0.119) 5.006 4.367 ( 10.826 -2.085 -0.941) 11.065 4.597 ( 4.193 -5.041 1.811) 6.802 4.743 ( -1.763 2.768 -2.680) 4.237 4.884 ( 0.721 -10.667 -0.672) 10.713 5.071 ( -1.427 11.798 0.287) 11.888 5.213 ( -8.426 -1.166 0.562) 8.524 5.841 ( -0.083 -2.277 5.578) 6.026 5.854 ( 2.953 0.097 2.446) 3.836 5.956 ( -5.062 -0.023 1.509) 5.282 6.166 ( -1.710 1.211 6.467) 6.798 6.248 ( 4.939 3.814 2.578) 6.752 6.322 ( 2.713 -1.412 1.480) 3.397 6.419 ( -1.141 0.787 2.018) 2.448 6.504 ( -4.145 -5.385 -3.335) 7.570 6.603 ( 4.297 -6.085 0.948) 7.509 6.906 ( -2.859 2.482 4.266) 5.704 6.974 ( -5.001 1.234 1.223) 5.294 7.010 ( -4.092 4.215 -1.681) 6.110 7.826 ( 3.297 -0.454 -5.161) 6.141 7.979 ( 2.559 -2.632 -6.048) 7.075 8.052 ( 0.821 2.165 -0.235) 2.327 8.256 ( 5.877 -4.324 -0.191) 7.299 8.339 ( 1.277 2.123 -3.558) 4.336 8.409 ( 2.637 -7.626 -3.788) 8.914 8.719 ( 3.163 -1.655 -0.105) 3.571 8.795 ( 0.533 8.895 -0.709) 8.939 8.820 ( -2.085 6.642 -2.017) 7.248 8.946 ( -7.122 -0.895 -0.497) 7.195 9.318 ( 1.567 0.601 4.064) 4.397 9.362 ( -2.871 -0.408 4.176) 5.084 ======================= Grid point 36 (23/75) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 16.250 -16.250 0.000) 22.981 1.582 ( 13.929 -13.929 0.000) 19.698 2.013 ( 0.101 -0.101 0.000) 0.143 2.312 ( 12.257 -12.257 0.000) 17.335 2.400 ( -5.276 5.276 -0.000) 7.462 2.434 ( -1.804 1.804 -0.000) 2.552 2.673 ( 3.504 -3.504 0.000) 4.956 2.680 ( 1.688 -1.688 0.000) 2.387 2.830 ( -3.009 3.009 -0.000) 4.255 2.915 ( -1.952 1.952 -0.000) 2.761 3.371 ( -0.022 0.022 -0.000) 0.031 3.550 ( -3.792 3.792 -0.000) 5.363 4.306 ( 5.805 -5.805 0.000) 8.210 4.564 ( 3.061 -3.061 0.000) 4.329 4.757 ( 5.673 -5.673 0.000) 8.023 4.758 ( -2.939 2.939 -0.000) 4.156 5.184 ( -2.437 2.437 -0.000) 3.446 5.225 ( -3.218 3.218 -0.000) 4.551 5.823 ( 2.485 -2.485 0.000) 3.515 5.900 ( -1.587 1.587 -0.000) 2.245 6.003 ( -3.559 3.559 -0.000) 5.033 6.201 ( 4.594 -4.594 0.000) 6.497 6.264 ( 0.093 -0.093 0.000) 0.132 6.307 ( 6.801 -6.801 0.000) 9.619 6.376 ( 1.008 -1.008 0.000) 1.426 6.542 ( 4.181 -4.181 0.000) 5.912 6.544 ( -10.471 10.471 -0.000) 14.808 6.978 ( -0.593 0.593 -0.000) 0.838 7.016 ( -3.751 3.751 -0.000) 5.305 7.048 ( -5.685 5.685 -0.000) 8.040 7.776 ( 1.793 -1.793 0.000) 2.536 7.865 ( 5.698 -5.698 0.000) 8.058 8.129 ( -5.911 5.911 -0.000) 8.360 8.180 ( 5.226 -5.226 0.000) 7.390 8.228 ( 9.630 -9.630 0.000) 13.619 8.355 ( -0.170 0.170 -0.000) 0.240 8.687 ( 2.801 -2.801 0.000) 3.961 8.884 ( -4.347 4.347 -0.000) 6.147 8.905 ( -3.987 3.987 -0.000) 5.638 8.944 ( -3.978 3.978 -0.000) 5.625 9.368 ( -1.210 1.210 -0.000) 1.711 9.378 ( 0.141 -0.141 0.000) 0.200 ======================= Grid point 44 (24/75) ======================= q-point: (-0.56 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 1.238 1.238 1.461) 2.280 1.931 ( 0.667 0.667 1.629) 1.883 2.077 ( -0.601 -0.601 -5.834) 5.896 2.100 ( -1.539 -1.539 -6.083) 6.461 2.400 ( 1.155 1.155 1.484) 2.207 2.429 ( -0.816 -0.816 0.376) 1.214 2.669 ( 0.831 0.831 -0.152) 1.185 2.670 ( 0.638 0.638 -2.015) 2.207 2.943 ( 0.401 0.401 -1.710) 1.802 2.977 ( -1.980 -1.980 -2.548) 3.786 3.391 ( 1.010 1.010 0.531) 1.524 3.430 ( -1.795 -1.795 -1.777) 3.098 4.546 ( 3.040 3.040 -0.625) 4.344 4.556 ( 2.292 2.292 -1.263) 3.479 4.842 ( 4.654 4.654 0.613) 6.610 4.863 ( 3.667 3.667 -0.722) 5.236 5.057 ( -6.541 -6.541 -0.081) 9.251 5.070 ( -7.037 -7.037 -1.117) 10.015 5.841 ( 1.096 1.096 4.742) 4.989 5.880 ( -1.475 -1.475 3.666) 4.218 6.013 ( -0.235 -0.235 4.423) 4.436 6.030 ( -1.736 -1.736 1.935) 3.127 6.263 ( 3.565 3.565 4.964) 7.076 6.337 ( 1.082 1.082 -0.477) 1.602 6.433 ( -0.713 -0.713 3.796) 3.927 6.525 ( -4.584 -4.584 -2.583) 6.978 6.766 ( -0.369 -0.369 2.463) 2.518 6.784 ( -1.572 -1.572 1.339) 2.595 6.942 ( -0.127 -0.127 1.170) 1.184 6.944 ( -0.345 -0.345 0.677) 0.835 7.883 ( 2.462 2.462 -4.209) 5.463 7.913 ( 0.391 0.391 -6.149) 6.174 8.179 ( 1.551 1.551 -1.994) 2.964 8.203 ( -0.376 -0.376 -3.608) 3.647 8.430 ( 2.113 2.113 0.260) 2.999 8.475 ( -0.665 -0.665 -2.569) 2.736 8.687 ( 4.046 4.046 -0.447) 5.739 8.737 ( 2.406 2.406 -3.860) 5.146 8.828 ( -2.270 -2.270 0.759) 3.299 8.861 ( -2.927 -2.927 -1.624) 4.447 9.333 ( 0.138 0.138 4.395) 4.400 9.338 ( -0.225 -0.225 3.982) 3.995 ======================= Grid point 46 (25/75) ======================= q-point: (-0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 14.169 -14.169 0.000) 20.038 1.875 ( 7.463 -7.463 0.000) 10.554 1.998 ( -1.584 1.584 -0.000) 2.240 2.184 ( -10.671 10.671 -0.000) 15.091 2.414 ( 0.413 -0.413 0.000) 0.583 2.435 ( -0.011 0.011 -0.000) 0.015 2.648 ( -0.002 0.002 -0.000) 0.003 2.698 ( -3.768 3.768 -0.000) 5.329 2.894 ( 5.920 -5.920 0.000) 8.372 2.947 ( 1.045 -1.045 0.000) 1.478 3.378 ( 1.050 -1.050 0.000) 1.486 3.445 ( -3.603 3.603 -0.000) 5.095 4.479 ( 6.491 -6.491 0.000) 9.180 4.630 ( -3.779 3.779 -0.000) 5.344 4.763 ( 8.432 -8.432 0.000) 11.925 4.913 ( 5.910 -5.910 0.000) 8.357 5.039 ( -9.841 9.841 -0.000) 13.917 5.071 ( -5.471 5.471 -0.000) 7.737 5.871 ( 0.709 -0.709 0.000) 1.003 5.913 ( -2.531 2.531 -0.000) 3.580 5.953 ( 5.920 -5.920 0.000) 8.372 6.146 ( -7.051 7.051 -0.000) 9.971 6.338 ( 0.273 -0.273 0.000) 0.386 6.338 ( -0.180 0.180 -0.000) 0.255 6.405 ( 2.992 -2.992 0.000) 4.232 6.474 ( 0.443 -0.443 0.000) 0.627 6.690 ( 6.970 -6.970 0.000) 9.857 6.877 ( -6.437 6.437 -0.000) 9.104 6.949 ( -0.710 0.710 -0.000) 1.005 6.964 ( -1.126 1.126 -0.000) 1.592 7.826 ( 2.558 -2.558 0.000) 3.617 7.920 ( -3.494 3.494 -0.000) 4.941 8.094 ( 5.256 -5.256 0.000) 7.433 8.252 ( -4.649 4.649 -0.000) 6.575 8.379 ( 6.160 -6.160 0.000) 8.712 8.441 ( 4.461 -4.461 0.000) 6.309 8.737 ( -4.149 4.149 -0.000) 5.868 8.750 ( -0.281 0.281 -0.000) 0.397 8.802 ( -1.312 1.312 -0.000) 1.855 8.860 ( -2.848 2.848 -0.000) 4.028 9.358 ( 0.358 -0.358 0.000) 0.507 9.373 ( -0.504 0.504 -0.000) 0.713 ======================= Grid point 102 (26/75) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 13.200 13.200 11.435) 21.891 1.287 ( 15.291 15.291 9.828) 23.753 1.969 ( 13.671 13.671 6.893) 20.527 2.184 ( 5.958 5.958 18.001) 19.876 2.403 ( -2.706 -2.706 -5.070) 6.352 2.528 ( -1.184 -1.184 0.907) 1.904 2.606 ( 0.925 0.925 1.127) 1.727 2.747 ( -0.190 -0.190 3.205) 3.216 2.767 ( 0.027 0.027 -3.790) 3.790 3.168 ( -5.346 -5.346 4.959) 9.041 3.377 ( 0.323 0.323 0.226) 0.509 3.587 ( -1.167 -1.167 -1.840) 2.471 4.210 ( 3.454 3.454 1.466) 5.100 4.339 ( 3.863 3.863 -7.351) 9.159 4.695 ( 3.308 3.308 4.800) 6.703 4.924 ( -3.244 -3.244 0.128) 4.590 5.140 ( 3.245 3.245 -4.487) 6.418 5.180 ( 1.509 1.509 -2.457) 3.254 5.719 ( -0.758 -0.758 -3.054) 3.237 5.863 ( 0.411 0.411 -3.062) 3.116 5.973 ( 1.897 1.897 -6.031) 6.601 6.044 ( 0.411 0.411 -1.760) 1.853 6.078 ( 3.805 3.805 0.216) 5.385 6.275 ( -1.669 -1.669 -0.955) 2.546 6.371 ( 1.709 1.709 -1.584) 2.890 6.586 ( -5.829 -5.829 7.096) 10.877 6.758 ( -7.301 -7.301 -6.353) 12.123 6.978 ( -4.979 -4.979 0.708) 7.077 7.107 ( -4.713 -4.713 -0.709) 6.702 7.229 ( -5.282 -5.282 -0.419) 7.482 7.776 ( 7.107 7.107 1.656) 10.186 7.798 ( 3.198 3.198 6.594) 7.996 7.990 ( 6.116 6.116 5.600) 10.304 8.199 ( -0.205 -0.205 4.322) 4.332 8.309 ( 5.667 5.667 3.186) 8.625 8.443 ( -4.045 -4.045 4.408) 7.222 8.591 ( 3.635 3.635 -1.327) 5.309 8.955 ( 1.229 1.229 -5.795) 6.050 9.009 ( -3.170 -3.170 0.105) 4.484 9.022 ( -1.797 -1.797 0.320) 2.562 9.264 ( -1.931 -1.931 -3.416) 4.373 9.364 ( -2.619 -2.619 -3.528) 5.115 ======================= Grid point 103 (27/75) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 9.066 12.369 9.106) 17.835 1.596 ( 12.163 10.781 9.057) 18.606 2.125 ( 2.431 5.071 3.299) 6.520 2.293 ( -0.780 -2.985 -5.082) 5.945 2.465 ( 0.877 0.536 4.003) 4.133 2.515 ( -0.416 -0.639 1.632) 1.801 2.670 ( -0.513 -2.975 -2.429) 3.875 2.709 ( -1.389 2.435 2.265) 3.604 2.846 ( 5.322 6.664 10.652) 13.646 3.192 ( -2.567 -2.874 5.899) 7.046 3.369 ( 0.957 -0.626 -0.951) 1.487 3.554 ( -1.741 -1.598 -0.354) 2.389 4.245 ( 9.901 0.137 0.963) 9.948 4.408 ( 0.569 12.447 0.382) 12.466 4.781 ( 1.959 2.424 1.115) 3.310 4.856 ( -2.652 -2.062 -4.482) 5.601 5.104 ( 1.740 -1.375 -3.012) 3.740 5.166 ( 1.399 2.716 -2.979) 4.267 5.674 ( -1.837 -0.369 -1.607) 2.468 5.847 ( -0.396 -0.187 -0.658) 0.790 5.902 ( 0.355 0.635 -5.262) 5.312 5.988 ( 0.674 -4.879 -4.028) 6.363 6.080 ( -1.914 1.485 -3.453) 4.218 6.246 ( 3.045 -0.977 0.690) 3.271 6.402 ( 2.370 1.542 0.730) 2.921 6.551 ( -3.391 -7.116 -2.892) 8.396 6.671 ( -7.099 1.144 4.719) 8.601 6.910 ( -0.813 -4.537 0.286) 4.618 7.066 ( -9.914 -1.153 -0.858) 10.018 7.147 ( -5.957 -4.815 -1.498) 7.805 7.893 ( 6.176 5.226 2.637) 8.509 7.931 ( 2.898 4.940 4.344) 7.188 8.135 ( 4.401 2.863 5.169) 7.368 8.245 ( 1.993 -0.110 2.581) 3.263 8.412 ( 4.931 0.707 4.358) 6.618 8.474 ( -0.022 3.231 4.001) 5.143 8.620 ( 3.623 2.910 -1.503) 4.884 8.861 ( 2.500 -1.109 -6.827) 7.355 8.978 ( -1.808 -1.940 0.510) 2.701 9.017 ( -3.611 -0.726 0.131) 3.686 9.147 ( 1.968 -7.095 -2.604) 7.810 9.303 ( -7.321 -0.196 -3.918) 8.305 ======================= Grid point 104 (28/75) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 6.520 7.442 4.229) 10.760 1.790 ( 8.185 3.091 4.257) 9.730 2.191 ( 4.512 -1.904 -1.327) 5.074 2.227 ( 1.372 2.109 0.899) 2.672 2.424 ( 0.004 -1.699 -1.791) 2.469 2.529 ( -2.707 -0.806 -1.196) 3.068 2.600 ( -2.365 -1.074 -0.286) 2.613 2.740 ( -4.165 -0.466 1.041) 4.319 3.086 ( 5.615 3.972 7.081) 9.871 3.226 ( -0.211 -0.941 2.357) 2.546 3.346 ( 1.069 0.033 -1.308) 1.690 3.534 ( -2.297 -0.994 0.075) 2.504 4.283 ( 11.481 1.041 2.386) 11.773 4.592 ( 1.046 7.936 2.499) 8.386 4.730 ( -0.974 -2.006 -4.618) 5.128 4.844 ( 1.641 5.260 -1.690) 5.764 5.018 ( 0.805 -6.788 -0.657) 6.867 5.177 ( 0.243 1.923 -0.810) 2.101 5.675 ( -0.179 0.711 1.177) 1.386 5.786 ( -2.817 -3.945 -3.187) 5.801 5.862 ( 1.869 -0.981 -2.677) 3.409 5.889 ( -1.599 -0.319 -0.322) 1.662 6.070 ( -2.335 1.616 -1.420) 3.175 6.254 ( 4.382 0.223 0.629) 4.432 6.368 ( -3.447 -3.831 -1.073) 5.264 6.486 ( -1.383 0.372 -0.589) 1.548 6.780 ( -1.511 2.962 4.895) 5.918 6.866 ( -1.491 -1.790 -1.222) 2.631 7.045 ( -9.950 0.264 -1.008) 10.004 7.067 ( -8.434 -3.700 -0.877) 9.252 7.967 ( 2.654 1.367 1.349) 3.276 8.043 ( 3.395 4.986 1.454) 6.205 8.191 ( 4.412 -1.654 2.114) 5.164 8.238 ( 5.989 -1.784 0.031) 6.249 8.494 ( 2.630 1.875 3.586) 4.826 8.608 ( 5.167 5.162 1.152) 7.394 8.624 ( 2.880 2.862 0.862) 4.151 8.764 ( 1.136 -3.055 -3.337) 4.665 8.926 ( 1.483 -5.163 -1.218) 5.508 8.996 ( -2.135 -0.728 -0.586) 2.330 9.077 ( -2.671 0.120 -0.347) 2.696 9.251 ( -7.454 -0.922 -1.915) 7.751 ======================= Grid point 109 (29/75) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 24.111 -0.000 0.000) 24.111 0.689 ( 24.733 -0.000 0.000) 24.733 1.362 ( 46.241 -0.000 0.000) 46.241 2.011 ( -0.244 0.000 -0.000) 0.244 2.519 ( -2.728 0.000 -0.000) 2.728 2.536 ( -3.192 0.000 -0.000) 3.192 2.624 ( 0.256 -0.000 0.000) 0.256 2.684 ( -0.113 0.000 -0.000) 0.113 2.754 ( 1.761 -0.000 0.000) 1.761 3.231 ( -7.820 0.000 -0.000) 7.820 3.350 ( -0.961 0.000 -0.000) 0.961 3.651 ( -2.255 0.000 -0.000) 2.255 4.175 ( 0.537 -0.000 0.000) 0.537 4.384 ( -0.433 0.000 -0.000) 0.433 4.713 ( 5.456 -0.000 0.000) 5.456 4.909 ( -2.705 0.000 -0.000) 2.705 5.112 ( 6.445 -0.000 0.000) 6.445 5.162 ( 3.966 -0.000 0.000) 3.966 5.778 ( 5.797 -0.000 0.000) 5.797 5.872 ( 6.634 -0.000 0.000) 6.634 5.919 ( -3.833 0.000 -0.000) 3.833 6.075 ( 1.299 -0.000 0.000) 1.299 6.169 ( -0.798 0.000 -0.000) 0.798 6.300 ( 2.509 -0.000 0.000) 2.509 6.326 ( -2.712 0.000 -0.000) 2.712 6.627 ( -2.461 0.000 -0.000) 2.461 6.894 ( -11.107 0.000 -0.000) 11.107 7.029 ( -2.331 0.000 -0.000) 2.331 7.312 ( -9.442 0.000 -0.000) 9.442 7.353 ( -1.228 0.000 -0.000) 1.228 7.597 ( 1.465 -0.000 0.000) 1.465 7.695 ( 9.558 -0.000 0.000) 9.558 7.795 ( 10.575 -0.000 0.000) 10.575 8.015 ( 4.296 -0.000 0.000) 4.296 8.174 ( 1.133 -0.000 0.000) 1.133 8.410 ( -8.139 0.000 -0.000) 8.139 8.551 ( 3.175 -0.000 0.000) 3.175 8.955 ( -3.345 0.000 -0.000) 3.345 9.055 ( -5.092 0.000 -0.000) 5.092 9.108 ( 0.338 -0.000 0.000) 0.338 9.266 ( -3.232 0.000 -0.000) 3.232 9.551 ( 0.867 -0.000 0.000) 0.867 ======================= Grid point 112 (30/75) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 8.358 8.358 5.925) 13.222 1.835 ( 6.996 6.996 5.532) 11.336 2.209 ( 2.889 2.889 3.408) 5.320 2.243 ( 1.268 1.268 -1.816) 2.553 2.471 ( -0.975 -0.975 -4.263) 4.480 2.484 ( -1.300 -1.300 -0.619) 1.941 2.594 ( -2.682 -2.682 -2.702) 4.657 2.711 ( -3.919 -3.919 2.708) 6.169 3.098 ( 5.584 5.584 9.587) 12.421 3.230 ( -0.323 -0.323 1.861) 1.916 3.353 ( 0.820 0.820 -2.291) 2.568 3.525 ( -2.658 -2.658 0.468) 3.787 4.428 ( 6.612 6.612 3.049) 9.836 4.469 ( 9.582 9.582 3.450) 13.984 4.745 ( -2.028 -2.028 -6.092) 6.733 4.799 ( 1.836 1.836 -2.192) 3.398 5.112 ( -0.269 -0.269 1.158) 1.219 5.140 ( -0.221 -0.221 -1.571) 1.601 5.664 ( -1.073 -1.073 2.824) 3.206 5.803 ( -3.688 -3.688 -4.203) 6.699 5.841 ( 0.321 0.321 -1.914) 1.967 5.972 ( -1.634 -1.634 0.392) 2.344 5.979 ( -2.211 -2.211 -2.164) 3.803 6.292 ( 2.004 2.004 -0.004) 2.835 6.406 ( -6.668 -6.668 -3.898) 10.204 6.456 ( 1.821 1.821 1.442) 2.951 6.720 ( 1.016 1.016 6.508) 6.664 6.904 ( -2.621 -2.621 1.221) 3.903 6.945 ( -4.577 -4.577 -1.801) 6.719 7.037 ( -5.730 -5.730 -2.805) 8.576 7.990 ( 2.169 2.169 0.806) 3.172 8.010 ( 5.501 5.501 1.406) 7.905 8.239 ( 2.376 2.376 2.026) 3.924 8.317 ( 1.924 1.924 2.534) 3.719 8.493 ( 2.960 2.960 0.850) 4.271 8.557 ( 3.697 3.697 4.500) 6.899 8.652 ( 3.889 3.889 -1.731) 5.766 8.800 ( 2.834 2.834 -6.895) 7.976 8.965 ( -1.800 -1.800 1.902) 3.178 8.978 ( -2.196 -2.196 -0.290) 3.120 9.133 ( -4.610 -4.610 0.752) 6.562 9.145 ( -4.444 -4.444 -4.401) 7.672 ======================= Grid point 113 (31/75) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 6.094 2.806 1.580) 6.892 1.901 ( 4.697 -1.149 -0.544) 4.866 2.252 ( 5.030 0.391 -1.202) 5.186 2.288 ( 4.726 0.308 2.041) 5.157 2.392 ( -0.800 1.037 -2.655) 2.960 2.465 ( -3.636 1.933 -2.088) 4.617 2.551 ( -3.508 -1.008 0.651) 3.708 2.693 ( -5.121 -3.184 2.240) 6.433 3.176 ( 3.452 -0.141 -3.445) 4.879 3.218 ( 0.625 0.878 -4.375) 4.506 3.360 ( 2.002 1.345 0.764) 2.530 3.499 ( -3.451 -1.936 0.606) 4.003 4.477 ( 14.081 -0.333 -1.349) 14.149 4.641 ( 2.085 4.085 -2.151) 5.066 4.699 ( 0.565 1.169 4.614) 4.793 4.837 ( 0.954 10.247 -1.279) 10.370 5.041 ( 1.499 -9.841 1.118) 10.017 5.163 ( -4.269 0.594 1.566) 4.586 5.688 ( -2.471 -2.900 1.120) 3.971 5.718 ( -4.773 -1.764 1.565) 5.324 5.830 ( 1.132 3.731 -1.217) 4.084 5.932 ( 2.595 -4.461 4.602) 6.915 6.029 ( -3.955 1.501 3.020) 5.198 6.252 ( -8.608 -2.779 -0.721) 9.074 6.352 ( 7.069 0.755 -0.071) 7.109 6.496 ( 0.729 0.276 1.839) 1.998 6.809 ( 0.143 -1.063 -0.820) 1.350 6.845 ( -1.383 -2.674 1.494) 3.361 6.913 ( -7.542 1.000 -1.430) 7.742 6.951 ( -6.496 -1.964 0.497) 6.805 8.005 ( 3.450 1.318 -1.704) 4.067 8.080 ( 1.161 2.830 -0.337) 3.077 8.252 ( 5.245 -0.443 -2.000) 5.631 8.330 ( 4.307 -1.299 -0.046) 4.499 8.524 ( 3.259 2.990 -4.133) 6.053 8.633 ( 2.136 2.134 -2.562) 3.960 8.699 ( 3.251 6.995 0.173) 7.715 8.766 ( 3.520 -1.147 -1.289) 3.920 8.916 ( 0.429 -2.643 -1.948) 3.311 8.973 ( -2.536 -1.387 0.952) 3.044 9.059 ( -2.536 -2.658 3.654) 5.182 9.135 ( -7.919 -0.456 2.603) 8.348 ======================= Grid point 115 (32/75) ======================= q-point: (-0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 8.603 -9.855 -4.001) 13.680 1.850 ( 8.323 -4.528 -3.811) 10.212 2.189 ( 2.039 -1.912 -4.783) 5.540 2.277 ( 1.568 -0.526 1.234) 2.064 2.438 ( -1.727 4.249 -0.170) 4.590 2.473 ( -3.897 1.403 -2.089) 4.639 2.608 ( 0.119 3.983 4.399) 5.935 2.690 ( -3.778 -1.662 2.049) 4.608 3.034 ( 5.035 -6.240 -10.479) 13.195 3.145 ( -0.546 1.214 -8.022) 8.132 3.378 ( 1.666 0.294 0.375) 1.733 3.499 ( -3.197 1.114 0.259) 3.396 4.418 ( 13.101 -1.632 -2.985) 13.535 4.586 ( 2.794 -8.447 -1.539) 9.029 4.773 ( -0.879 2.748 2.314) 3.698 4.889 ( 1.812 -6.990 1.115) 7.307 5.038 ( 0.027 9.468 1.355) 9.564 5.178 ( -4.834 -1.502 2.015) 5.448 5.665 ( -1.543 -2.202 3.083) 4.091 5.791 ( -2.231 5.223 3.506) 6.675 5.882 ( -1.792 -0.891 2.038) 2.856 5.970 ( 2.320 0.688 6.336) 6.782 6.075 ( -2.637 -2.641 6.851) 7.802 6.284 ( -2.770 3.116 1.110) 4.314 6.373 ( 3.413 2.982 1.645) 4.822 6.503 ( 0.906 -3.350 1.967) 3.990 6.682 ( -0.552 -5.471 -5.790) 7.985 6.852 ( -2.309 1.706 -0.240) 2.881 6.938 ( -6.539 0.939 1.278) 6.729 7.002 ( -5.167 4.706 2.084) 7.293 7.976 ( 3.524 -0.364 -3.888) 5.260 8.066 ( 1.976 -3.513 -1.005) 4.154 8.186 ( 3.949 -0.091 -6.486) 7.594 8.299 ( 4.830 -1.312 -2.167) 5.454 8.474 ( 3.505 0.655 -5.583) 6.625 8.547 ( 0.259 -5.263 -5.759) 7.806 8.713 ( 3.674 -3.456 0.619) 5.082 8.811 ( 1.564 8.181 0.294) 8.335 8.913 ( -1.731 4.733 -3.418) 6.089 8.961 ( -4.459 -1.058 -0.151) 4.585 9.125 ( 0.816 0.040 7.976) 8.018 9.202 ( -6.010 0.387 6.191) 8.637 ======================= Grid point 116 (33/75) ======================= q-point: (-0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 13.269 -13.269 -6.215) 19.768 1.665 ( 12.048 -12.048 -5.635) 17.946 2.102 ( 1.225 -1.225 -4.517) 4.838 2.330 ( -2.415 2.415 3.626) 4.981 2.413 ( 4.172 -4.172 -5.644) 8.165 2.477 ( -2.957 2.957 -1.785) 4.547 2.670 ( 1.782 -1.782 -0.375) 2.548 2.742 ( -2.001 2.001 5.642) 6.312 2.786 ( 5.889 -5.889 -8.695) 12.040 3.053 ( -2.437 2.437 -8.232) 8.924 3.381 ( 0.122 -0.122 -0.284) 0.332 3.532 ( -2.729 2.729 0.741) 3.930 4.342 ( 6.040 -6.040 -2.572) 8.921 4.468 ( 6.190 -6.190 3.436) 9.405 4.800 ( 4.393 -4.393 -2.103) 6.559 4.827 ( -3.593 3.593 -1.367) 5.262 5.165 ( -1.980 1.980 3.712) 4.649 5.189 ( -1.574 1.574 0.695) 2.333 5.716 ( 0.753 -0.753 6.467) 6.554 5.854 ( -0.237 0.237 0.488) 0.592 5.943 ( -4.133 4.133 4.432) 7.335 6.069 ( 0.781 -0.781 6.626) 6.717 6.163 ( 2.072 -2.072 8.544) 9.033 6.279 ( 2.301 -2.301 -0.650) 3.318 6.444 ( 4.080 -4.080 -1.003) 5.856 6.515 ( -8.861 8.861 3.015) 12.889 6.557 ( 2.141 -2.141 -3.937) 4.967 6.894 ( -2.346 2.346 1.738) 3.745 6.986 ( -4.042 4.042 1.386) 5.882 7.086 ( -5.128 5.128 0.139) 7.253 7.885 ( 2.683 -2.683 -5.956) 7.062 7.966 ( 6.984 -6.984 -3.025) 10.330 8.102 ( 0.432 -0.432 -4.203) 4.247 8.231 ( 3.169 -3.169 -3.200) 5.507 8.396 ( 2.172 -2.172 -6.148) 6.873 8.413 ( 1.477 -1.477 -4.331) 4.808 8.681 ( 3.002 -3.002 0.540) 4.279 8.917 ( -4.353 4.353 0.150) 6.157 8.924 ( -2.982 2.982 -1.303) 4.414 8.949 ( -2.818 2.818 -1.858) 4.397 9.244 ( 0.285 -0.285 8.027) 8.037 9.293 ( -2.276 2.276 5.059) 5.995 ======================= Grid point 118 (34/75) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 22.494 -7.842 0.000) 23.822 1.104 ( 19.044 -16.738 0.000) 25.354 1.959 ( 22.898 -5.171 0.000) 23.474 2.026 ( 10.530 -2.112 0.000) 10.740 2.477 ( -3.247 0.487 -0.000) 3.283 2.488 ( -1.563 1.445 -0.000) 2.129 2.618 ( 1.142 0.824 0.000) 1.408 2.688 ( -0.967 -0.705 -0.000) 1.197 2.791 ( 1.334 -2.077 0.000) 2.468 3.079 ( -8.438 5.224 -0.000) 9.924 3.336 ( -2.416 -1.558 -0.000) 2.875 3.616 ( -2.681 0.487 -0.000) 2.725 4.179 ( -0.329 -1.746 0.000) 1.777 4.445 ( 2.393 -4.452 0.000) 5.055 4.771 ( 7.851 2.745 0.000) 8.317 4.851 ( -1.521 3.526 -0.000) 3.840 5.187 ( -1.845 -0.168 -0.000) 1.853 5.226 ( 5.697 -2.468 0.000) 6.209 5.833 ( 4.544 2.355 0.000) 5.118 5.887 ( -3.856 -2.774 -0.000) 4.751 6.033 ( 7.623 -5.790 0.000) 9.572 6.075 ( -1.010 0.191 -0.000) 1.028 6.145 ( 1.915 1.024 0.000) 2.172 6.285 ( 1.664 0.952 0.000) 1.918 6.387 ( 0.065 -4.728 0.000) 4.729 6.537 ( -0.168 5.823 -0.000) 5.826 6.757 ( -9.914 2.187 -0.000) 10.152 6.988 ( -2.573 0.871 -0.000) 2.716 7.165 ( -4.836 5.182 -0.000) 7.088 7.254 ( -1.692 8.892 -0.000) 9.051 7.657 ( 1.837 -4.153 0.000) 4.541 7.792 ( 6.429 -0.526 0.000) 6.451 8.011 ( 12.046 -3.480 0.000) 12.538 8.085 ( 2.391 -4.124 0.000) 4.767 8.243 ( 1.322 -5.516 0.000) 5.672 8.274 ( -6.979 2.448 -0.000) 7.395 8.607 ( 2.259 -2.435 0.000) 3.322 8.872 ( -9.078 -0.327 -0.000) 9.084 8.969 ( -6.701 0.495 -0.000) 6.719 9.079 ( -0.930 2.515 -0.000) 2.681 9.287 ( 0.600 -2.719 0.000) 2.785 9.512 ( -0.465 4.703 -0.000) 4.726 ======================= Grid point 119 (35/75) ======================= q-point: (-0.11 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 20.426 -0.000 7.106) 21.626 1.089 ( 22.082 -0.000 8.894) 23.806 1.994 ( 33.587 -0.000 9.531) 34.913 2.029 ( -0.185 0.000 3.200) 3.205 2.450 ( -4.025 -0.000 -3.512) 5.342 2.508 ( -1.111 0.000 0.408) 1.183 2.622 ( 1.249 -0.000 -0.136) 1.257 2.694 ( -0.625 0.000 1.894) 1.994 2.777 ( 0.330 -0.000 -0.240) 0.408 3.134 ( -7.681 0.000 2.582) 8.103 3.328 ( -2.573 0.000 0.546) 2.630 3.606 ( -2.043 -0.000 -1.515) 2.543 4.156 ( -1.211 -0.000 -1.728) 2.111 4.418 ( 5.219 -0.000 0.371) 5.232 4.733 ( 7.460 -0.000 -3.938) 8.436 4.935 ( -3.282 0.000 4.046) 5.210 5.176 ( 0.338 -0.000 -2.032) 2.060 5.194 ( 5.056 -0.000 -1.238) 5.206 5.832 ( 1.806 -0.000 -2.379) 2.986 5.870 ( -0.668 -0.000 -1.093) 1.281 5.942 ( 4.698 -0.000 -4.133) 6.257 6.101 ( 3.617 -0.000 2.055) 4.160 6.111 ( 1.748 -0.000 -5.061) 5.355 6.266 ( -1.279 -0.000 -5.268) 5.421 6.358 ( 0.559 0.000 2.033) 2.108 6.594 ( -4.682 0.000 1.310) 4.862 6.758 ( -7.883 0.000 -0.782) 7.921 6.976 ( -1.748 -0.000 -2.260) 2.857 7.226 ( -6.153 0.000 2.693) 6.716 7.320 ( -2.415 0.000 -0.928) 2.587 7.675 ( 3.216 0.000 5.911) 6.729 7.783 ( 5.459 -0.000 -0.421) 5.475 7.964 ( 13.101 -0.000 -0.996) 13.138 8.106 ( 0.816 0.000 7.057) 7.104 8.205 ( 2.411 -0.000 0.532) 2.469 8.347 ( -6.882 0.000 6.308) 9.336 8.584 ( 1.932 -0.000 -0.496) 1.995 8.896 ( -9.229 0.000 3.461) 9.857 8.962 ( -6.784 0.000 -1.323) 6.912 9.093 ( -1.178 0.000 -0.384) 1.239 9.233 ( 2.973 -0.000 -4.932) 5.759 9.522 ( -1.243 -0.000 -3.273) 3.501 ======================= Grid point 124 (36/75) ======================= q-point: (-0.67 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 1.932 1.932 0.355) 2.755 1.919 ( 0.506 0.506 -1.255) 1.445 2.264 ( 0.625 0.625 -5.650) 5.719 2.284 ( -0.145 -0.145 -6.540) 6.544 2.378 ( 1.008 1.008 0.142) 1.433 2.399 ( -1.073 -1.073 0.308) 1.549 2.584 ( 2.231 2.231 5.092) 5.990 2.674 ( -3.414 -3.414 3.227) 5.807 3.120 ( 0.173 0.173 -7.781) 7.785 3.125 ( 0.095 0.095 -9.049) 9.050 3.397 ( 2.106 2.106 -0.031) 2.978 3.460 ( -2.639 -2.639 -0.027) 3.733 4.594 ( 2.197 2.197 -0.943) 3.247 4.597 ( 2.063 2.063 -3.232) 4.354 4.841 ( 5.413 5.413 -0.864) 7.704 4.846 ( 5.688 5.688 2.818) 8.523 5.054 ( -5.093 -5.093 0.352) 7.211 5.082 ( -6.415 -6.415 1.244) 9.158 5.695 ( -1.445 -1.445 4.438) 4.886 5.699 ( -1.778 -1.778 5.396) 5.953 5.890 ( 3.718 3.718 2.884) 5.997 5.999 ( -3.750 -3.750 1.869) 5.623 6.078 ( 2.521 2.521 7.006) 7.861 6.177 ( -4.723 -4.723 6.248) 9.146 6.435 ( 4.888 4.888 -0.445) 6.927 6.527 ( -1.403 -1.403 2.215) 2.974 6.763 ( -2.134 -2.134 -2.912) 4.194 6.786 ( -3.364 -3.364 -2.531) 5.389 6.889 ( 0.766 0.766 2.998) 3.188 6.918 ( -1.432 -1.432 1.636) 2.604 8.014 ( 2.863 2.863 -3.651) 5.452 8.062 ( -0.297 -0.297 -3.126) 3.154 8.276 ( 2.249 2.249 -3.355) 4.624 8.320 ( -0.972 -0.972 -3.318) 3.591 8.504 ( 4.235 4.235 -6.059) 8.519 8.586 ( -0.943 -0.943 -5.801) 5.953 8.726 ( 4.273 4.273 -1.464) 6.217 8.801 ( 1.090 1.090 -0.033) 1.542 8.870 ( -1.655 -1.655 -3.632) 4.321 8.911 ( -2.819 -2.819 -1.780) 4.366 9.135 ( -0.231 -0.231 8.823) 8.829 9.155 ( -1.686 -1.686 8.131) 8.473 ======================= Grid point 126 (37/75) ======================= q-point: (-0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 9.050 -9.050 -1.144) 12.850 1.900 ( 4.373 -4.373 -1.672) 6.406 2.133 ( 1.912 -1.912 -7.213) 7.703 2.249 ( -4.907 4.907 -3.899) 7.959 2.393 ( -1.165 1.165 0.768) 1.818 2.423 ( -1.725 1.725 0.176) 2.446 2.672 ( -0.118 0.118 1.058) 1.071 2.689 ( -1.413 1.413 3.300) 3.858 2.969 ( 4.614 -4.614 -7.433) 9.891 3.025 ( -0.529 0.529 -7.162) 7.200 3.396 ( 1.276 -1.276 -0.830) 1.986 3.454 ( -2.785 2.785 -0.521) 3.972 4.513 ( 6.004 -6.004 -2.286) 8.793 4.621 ( 0.595 -0.595 -0.052) 0.843 4.792 ( 4.872 -4.872 -1.171) 6.989 4.933 ( 5.332 -5.332 -0.533) 7.559 5.022 ( -8.093 8.093 0.822) 11.475 5.089 ( -5.322 5.322 -0.505) 7.543 5.750 ( 1.686 -1.686 7.992) 8.340 5.822 ( -3.851 3.851 6.243) 8.284 5.905 ( 4.244 -4.244 0.757) 6.049 6.034 ( -3.782 3.782 5.153) 7.427 6.205 ( 1.457 -1.457 9.447) 9.669 6.268 ( -3.653 3.653 5.119) 7.272 6.440 ( 3.591 -3.591 -1.159) 5.208 6.514 ( -0.401 0.401 -1.431) 1.539 6.667 ( 5.627 -5.627 -0.462) 7.971 6.809 ( -4.304 4.304 1.746) 6.332 6.916 ( -0.475 0.475 1.550) 1.690 6.965 ( -3.572 3.572 0.934) 5.138 7.948 ( 2.475 -2.475 -6.107) 7.038 8.030 ( -3.250 3.250 -4.168) 6.205 8.164 ( 6.442 -6.442 -5.665) 10.728 8.299 ( -1.741 1.741 -2.616) 3.593 8.438 ( 3.303 -3.303 -5.094) 6.912 8.496 ( 2.110 -2.110 -3.717) 4.767 8.754 ( 1.812 -1.812 0.018) 2.562 8.782 ( -3.480 3.480 -2.447) 5.496 8.847 ( -2.059 2.059 -3.023) 4.198 8.876 ( -2.714 2.714 -1.435) 4.097 9.252 ( 0.129 -0.129 8.091) 8.093 9.256 ( -0.469 0.469 6.995) 7.027 ======================= Grid point 128 (38/75) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 18.439 -10.721 0.000) 21.329 1.553 ( 14.430 -15.089 0.000) 20.878 1.998 ( -1.253 -0.725 -0.000) 1.448 2.331 ( 3.705 -4.079 0.000) 5.511 2.400 ( -4.652 4.120 -0.000) 6.214 2.482 ( 3.637 2.875 0.000) 4.636 2.666 ( -1.740 0.310 -0.000) 1.768 2.704 ( 7.925 -3.484 0.000) 8.657 2.823 ( -0.079 -0.014 -0.000) 0.080 2.924 ( -1.372 2.606 -0.000) 2.945 3.332 ( -1.897 -2.512 0.000) 3.147 3.558 ( -2.556 2.979 -0.000) 3.925 4.231 ( -0.833 -7.819 0.000) 7.863 4.552 ( 5.105 -3.841 0.000) 6.388 4.766 ( -3.102 3.688 -0.000) 4.819 4.884 ( 11.453 0.818 0.000) 11.482 5.094 ( -9.865 1.745 -0.000) 10.018 5.292 ( 3.033 2.418 0.000) 3.879 5.848 ( 0.573 -0.351 0.000) 0.672 5.891 ( 2.024 -0.018 0.000) 2.024 6.016 ( -1.506 3.342 -0.000) 3.665 6.152 ( 1.826 -4.150 0.000) 4.534 6.257 ( 2.907 -3.653 0.000) 4.668 6.323 ( -3.009 1.979 -0.000) 3.602 6.390 ( 4.246 -3.802 0.000) 5.700 6.548 ( 4.609 1.315 0.000) 4.792 6.603 ( -0.532 4.531 -0.000) 4.562 6.953 ( -2.363 -0.841 -0.000) 2.508 7.043 ( -2.838 5.983 -0.000) 6.622 7.098 ( -1.876 9.581 -0.000) 9.763 7.733 ( 0.052 -4.590 0.000) 4.590 7.902 ( 6.123 -2.581 0.000) 6.644 8.043 ( -8.157 -1.142 -0.000) 8.236 8.193 ( 3.780 -2.200 0.000) 4.374 8.278 ( 5.790 -3.347 0.000) 6.688 8.341 ( 3.497 -3.956 0.000) 5.279 8.673 ( 1.267 -3.332 0.000) 3.565 8.754 ( -9.655 -2.903 -0.000) 10.082 8.846 ( -8.869 2.057 -0.000) 9.104 9.028 ( 0.710 5.069 -0.000) 5.118 9.323 ( 0.305 -1.602 0.000) 1.631 9.439 ( -0.853 4.157 -0.000) 4.244 ======================= Grid point 129 (39/75) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 17.038 -10.051 3.938) 20.169 1.427 ( 19.624 -6.700 4.806) 21.286 2.022 ( -0.906 -0.512 4.539) 4.657 2.298 ( 3.327 -1.954 1.560) 4.162 2.428 ( 0.810 0.212 -0.001) 0.837 2.507 ( 2.601 1.764 -1.580) 3.518 2.661 ( 3.050 0.558 -0.144) 3.104 2.696 ( 2.585 -1.033 2.075) 3.472 2.798 ( 2.800 -2.072 0.114) 3.485 3.012 ( -5.004 3.721 4.388) 7.625 3.306 ( -2.231 -1.939 0.928) 3.098 3.575 ( -1.984 0.663 -0.756) 2.224 4.151 ( -2.237 -3.462 -0.942) 4.228 4.518 ( 6.871 -1.668 0.983) 7.139 4.807 ( 1.372 1.823 -0.584) 2.355 4.898 ( 3.083 0.608 0.578) 3.195 5.110 ( -7.651 1.006 -1.087) 7.793 5.285 ( 4.975 -0.545 -2.306) 5.511 5.813 ( -2.131 -1.295 -1.968) 3.177 5.890 ( 3.824 2.340 -3.141) 5.474 6.013 ( 1.779 -1.267 -3.957) 4.520 6.114 ( 1.139 1.198 -4.055) 4.379 6.192 ( 4.527 -3.301 1.279) 5.747 6.269 ( 1.610 -0.238 -7.463) 7.639 6.377 ( -0.513 -1.936 1.548) 2.532 6.560 ( 2.100 0.400 0.349) 2.166 6.663 ( -2.701 3.161 -0.184) 4.162 6.939 ( -1.759 1.260 -1.246) 2.497 7.134 ( -2.504 4.899 1.850) 5.804 7.223 ( -1.660 8.515 -0.892) 8.721 7.727 ( 0.815 -2.886 6.570) 7.222 7.867 ( 4.706 -2.962 0.358) 5.572 8.057 ( -4.026 -0.287 2.864) 4.949 8.151 ( 3.981 -1.118 -1.204) 4.306 8.261 ( -0.169 -4.939 1.860) 5.280 8.334 ( 5.688 -2.075 7.779) 9.858 8.622 ( 1.102 -3.006 -1.110) 3.389 8.749 ( -10.900 -0.355 3.078) 11.332 8.862 ( -8.409 0.001 0.146) 8.411 9.075 ( 0.636 2.247 -0.418) 2.372 9.280 ( 2.189 -0.718 -3.857) 4.492 9.469 ( -2.291 3.274 -3.121) 5.070 ======================= Grid point 130 (40/75) ======================= q-point: (-0.11 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 15.947 -0.000 8.179) 17.922 1.468 ( 16.456 -0.000 7.070) 17.910 2.088 ( -0.087 0.000 4.950) 4.951 2.292 ( -5.013 0.000 -2.309) 5.519 2.453 ( 8.275 0.000 5.602) 9.993 2.486 ( 0.003 -0.000 -2.632) 2.632 2.671 ( -2.645 -0.000 -1.879) 3.245 2.720 ( 2.171 0.000 4.209) 4.736 2.797 ( 9.459 -0.000 2.365) 9.751 3.111 ( -5.121 0.000 6.134) 7.990 3.310 ( -1.724 0.000 1.632) 2.374 3.568 ( -1.032 -0.000 -0.678) 1.235 4.112 ( -1.682 0.000 -0.950) 1.932 4.529 ( 8.003 -0.000 1.751) 8.193 4.804 ( 6.118 -0.000 -0.648) 6.152 4.903 ( -4.036 0.000 -1.231) 4.219 5.080 ( -7.129 0.000 -4.014) 8.181 5.239 ( 5.291 -0.000 -3.336) 6.255 5.772 ( -0.549 -0.000 -4.832) 4.863 5.852 ( 1.030 -0.000 -1.692) 1.981 5.941 ( 3.605 -0.000 -4.463) 5.737 6.032 ( -0.829 -0.000 -8.017) 8.060 6.160 ( 0.641 -0.000 -6.450) 6.482 6.212 ( 3.364 -0.000 1.813) 3.822 6.379 ( 1.043 0.000 0.718) 1.266 6.555 ( -1.531 -0.000 -1.290) 2.002 6.693 ( -1.487 0.000 2.252) 2.699 6.943 ( -0.314 -0.000 -0.622) 0.697 7.201 ( -2.588 0.000 1.934) 3.231 7.273 ( -2.143 0.000 -0.881) 2.317 7.804 ( 1.963 0.000 6.737) 7.017 7.860 ( 4.226 -0.000 2.295) 4.809 8.076 ( 1.102 0.000 1.570) 1.918 8.173 ( -1.194 0.000 3.108) 3.330 8.249 ( 0.997 0.000 3.833) 3.960 8.427 ( 4.472 0.000 6.547) 7.929 8.581 ( -1.071 -0.000 -1.241) 1.640 8.812 ( -10.622 0.000 5.228) 11.839 8.852 ( -6.435 0.000 -1.004) 6.513 9.077 ( 0.763 -0.000 -1.548) 1.726 9.208 ( 3.979 -0.000 -5.750) 6.992 9.442 ( -2.763 -0.000 -4.018) 4.876 ======================= Grid point 138 (41/75) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 8.038 -10.200 0.000) 12.986 1.905 ( 14.153 -9.156 0.000) 16.856 1.970 ( -3.393 0.336 -0.000) 3.409 2.213 ( -7.880 11.172 -0.000) 13.671 2.380 ( 0.154 -3.589 0.000) 3.593 2.449 ( -2.447 2.747 -0.000) 3.679 2.644 ( -0.283 -0.397 0.000) 0.487 2.683 ( -3.754 1.838 -0.000) 4.180 2.925 ( 5.015 -1.836 0.000) 5.341 2.953 ( 1.583 -0.914 0.000) 1.828 3.373 ( 3.196 -2.608 0.000) 4.124 3.469 ( -2.252 5.135 -0.000) 5.607 4.384 ( 1.628 -13.486 0.000) 13.584 4.586 ( -8.756 2.287 -0.000) 9.050 4.736 ( 4.299 -4.582 0.000) 6.283 4.901 ( -10.632 3.073 -0.000) 11.067 5.064 ( 13.932 0.496 0.000) 13.941 5.230 ( 0.859 10.342 -0.000) 10.378 5.873 ( 1.287 -1.352 0.000) 1.866 5.913 ( -0.639 1.357 -0.000) 1.500 5.997 ( 5.838 -0.380 0.000) 5.851 6.148 ( -7.054 6.729 -0.000) 9.749 6.238 ( 0.372 -5.511 0.000) 5.524 6.293 ( -2.735 -0.953 -0.000) 2.896 6.523 ( 5.031 0.482 0.000) 5.054 6.538 ( 5.239 4.293 0.000) 6.773 6.709 ( 8.223 -5.295 0.000) 9.780 6.896 ( -5.332 7.690 -0.000) 9.358 6.945 ( -0.135 -0.745 0.000) 0.757 6.983 ( -0.220 4.994 -0.000) 4.999 7.791 ( 0.352 -4.770 0.000) 4.783 7.888 ( -6.794 1.962 -0.000) 7.072 8.076 ( 4.665 -7.104 0.000) 8.499 8.234 ( -6.779 3.172 -0.000) 7.485 8.350 ( 6.172 -7.513 0.000) 9.723 8.457 ( 0.888 -1.688 0.000) 1.908 8.651 ( -7.404 -3.616 -0.000) 8.239 8.684 ( -7.823 0.791 -0.000) 7.863 8.813 ( 6.515 -3.026 0.000) 7.184 8.944 ( -0.627 7.794 -0.000) 7.820 9.347 ( 0.718 -1.375 0.000) 1.551 9.384 ( -1.235 2.021 -0.000) 2.369 ======================= Grid point 139 (42/75) ======================= q-point: (-0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 10.772 -9.985 2.460) 14.893 1.764 ( 13.826 -8.006 -1.120) 16.016 2.020 ( -0.249 -0.805 5.987) 6.046 2.292 ( -3.291 0.403 -2.221) 3.991 2.382 ( -3.171 2.366 3.700) 5.417 2.487 ( -1.271 2.674 -0.524) 3.007 2.639 ( -2.030 0.023 -1.446) 2.493 2.695 ( -3.566 1.008 -0.316) 3.719 2.922 ( 2.751 -0.398 3.139) 4.192 2.976 ( 5.745 -0.803 4.576) 7.389 3.333 ( 2.162 -2.297 -0.411) 3.181 3.532 ( -0.737 2.987 0.480) 3.114 4.219 ( -0.527 -10.441 0.310) 10.458 4.604 ( -1.497 0.176 0.356) 1.549 4.725 ( -3.183 0.611 1.593) 3.611 4.922 ( -6.384 1.761 -2.109) 6.950 5.069 ( 9.484 -0.457 -0.073) 9.496 5.314 ( 1.716 3.489 -1.807) 4.287 5.818 ( -0.260 -1.303 -3.814) 4.039 5.909 ( 3.887 2.349 -3.095) 5.495 6.026 ( 2.308 2.199 -0.134) 3.191 6.139 ( -0.537 -2.713 -4.525) 5.304 6.188 ( -2.728 2.307 -4.808) 5.990 6.289 ( -0.260 0.365 -0.295) 0.536 6.449 ( 4.618 -2.606 -4.692) 7.081 6.609 ( 2.676 1.309 -1.260) 3.234 6.659 ( 7.875 -0.966 2.152) 8.221 6.912 ( -0.392 0.526 -1.003) 1.199 7.017 ( -2.507 7.215 0.915) 7.692 7.083 ( 0.228 9.676 -0.489) 9.691 7.770 ( -0.893 -3.702 5.183) 6.432 7.943 ( -7.104 -0.423 4.347) 8.339 7.998 ( 2.493 -5.394 1.981) 6.264 8.232 ( 1.518 -3.566 -0.226) 3.882 8.303 ( -0.535 -2.305 2.828) 3.687 8.434 ( 0.540 -3.797 2.832) 4.767 8.612 ( -8.937 -3.379 1.832) 9.729 8.711 ( -4.874 1.083 0.580) 5.026 8.772 ( 3.619 -3.318 1.483) 5.129 9.037 ( 0.323 5.093 0.249) 5.109 9.308 ( 0.930 -0.672 -3.446) 3.632 9.394 ( -1.867 3.102 -3.366) 4.943 ======================= Grid point 140 (43/75) ======================= q-point: (-0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 11.344 -6.908 4.065) 13.890 1.691 ( 11.852 -3.515 1.910) 12.509 2.080 ( -1.697 -1.180 3.577) 4.131 2.254 ( -0.838 -1.344 -0.949) 1.846 2.442 ( -3.783 1.081 0.095) 3.935 2.512 ( 0.303 0.834 2.134) 2.311 2.608 ( -3.704 0.984 -3.423) 5.139 2.729 ( -0.148 0.758 3.335) 3.423 2.967 ( 5.937 -1.790 4.884) 7.893 3.054 ( 1.954 1.373 5.635) 6.120 3.310 ( 0.242 -1.276 0.816) 1.534 3.561 ( 1.027 0.765 0.409) 1.344 4.120 ( -1.289 -5.004 0.708) 5.216 4.611 ( 1.975 -0.093 0.782) 2.126 4.768 ( -8.316 1.341 1.944) 8.645 4.892 ( -2.102 0.569 -4.325) 4.842 5.029 ( 3.403 -2.105 -3.230) 5.143 5.293 ( 2.184 0.294 -4.013) 4.578 5.767 ( 1.512 1.204 -3.388) 3.901 5.888 ( 2.457 0.027 -3.197) 4.033 5.995 ( 3.426 -1.333 -5.122) 6.305 6.031 ( 1.248 0.325 -8.721) 8.816 6.146 ( -1.856 0.355 -3.589) 4.056 6.260 ( 2.396 -0.433 -2.560) 3.533 6.404 ( 1.846 0.606 0.179) 1.951 6.557 ( 1.930 -0.766 -3.469) 4.043 6.714 ( 4.626 0.343 3.720) 5.946 6.932 ( 1.652 1.955 0.452) 2.599 7.130 ( -1.435 7.094 1.052) 7.314 7.201 ( 0.599 7.668 -0.660) 7.720 7.818 ( -1.337 -1.784 6.690) 7.052 7.932 ( 0.500 -4.893 3.408) 5.984 8.023 ( -6.483 -0.159 3.207) 7.235 8.196 ( 3.413 -1.628 0.743) 3.854 8.294 ( -1.862 -5.977 4.725) 7.844 8.451 ( -4.077 -1.059 4.699) 6.311 8.589 ( -4.700 -2.737 -0.355) 5.451 8.732 ( 1.055 0.831 2.503) 2.841 8.779 ( -2.642 -1.687 3.213) 4.489 9.080 ( 1.333 1.951 -0.940) 2.543 9.245 ( 1.753 0.281 -5.163) 5.460 9.383 ( -2.526 2.734 -3.961) 5.435 ======================= Grid point 141 (44/75) ======================= q-point: (-0.11 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 6.813 -0.000 2.883) 7.398 1.703 ( 8.465 -0.000 2.689) 8.882 2.075 ( -5.777 0.000 -1.448) 5.956 2.244 ( 3.234 -0.000 0.105) 3.236 2.431 ( -3.280 0.000 -1.597) 3.649 2.555 ( -2.866 0.000 -0.072) 2.867 2.590 ( -0.167 0.000 2.225) 2.231 2.787 ( 1.554 0.000 3.463) 3.796 3.007 ( 8.447 -0.000 3.313) 9.074 3.143 ( -2.663 0.000 5.953) 6.521 3.318 ( -1.043 0.000 1.080) 1.502 3.570 ( 2.014 -0.000 0.116) 2.017 4.106 ( -0.561 0.000 2.164) 2.235 4.618 ( -0.813 0.000 0.134) 0.824 4.788 ( -4.804 0.000 -2.102) 5.244 4.828 ( -4.162 -0.000 -4.214) 5.922 4.968 ( 2.241 -0.000 -1.528) 2.712 5.235 ( 1.239 -0.000 -4.405) 4.576 5.741 ( 3.430 -0.000 -2.898) 4.490 5.839 ( 1.744 -0.000 -3.207) 3.651 5.903 ( 1.816 -0.000 -5.270) 5.574 5.928 ( 2.190 -0.000 -5.817) 6.216 6.093 ( -0.964 -0.000 -3.793) 3.914 6.248 ( 0.889 -0.000 0.093) 0.894 6.414 ( 3.414 -0.000 -0.454) 3.444 6.520 ( -0.564 -0.000 -1.161) 1.290 6.766 ( 3.965 0.000 3.729) 5.443 6.941 ( 1.889 -0.000 -1.624) 2.491 7.201 ( 0.014 0.000 0.673) 0.673 7.254 ( 0.163 0.000 0.523) 0.548 7.885 ( -2.454 0.000 4.393) 5.032 7.937 ( 0.523 0.000 2.974) 3.019 8.058 ( -4.725 0.000 2.505) 5.348 8.199 ( 2.588 -0.000 0.451) 2.627 8.318 ( -2.951 0.000 6.011) 6.696 8.508 ( -6.943 0.000 2.289) 7.310 8.552 ( 0.344 0.000 0.942) 1.003 8.770 ( -4.357 0.000 -0.492) 4.384 8.813 ( 3.105 0.000 4.826) 5.738 9.070 ( 1.956 -0.000 -2.154) 2.910 9.182 ( 1.885 -0.000 -4.346) 4.737 9.360 ( -1.979 -0.000 -2.279) 3.019 ======================= Grid point 147 (45/75) ======================= q-point: ( 0.56 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( -2.215 -2.215 -1.959) 3.695 1.891 ( -0.157 -0.157 -0.436) 0.489 2.134 ( 0.639 0.639 3.496) 3.611 2.135 ( 2.957 2.957 4.396) 6.067 2.372 ( -0.752 -0.752 -0.752) 1.303 2.432 ( -0.755 -0.755 2.251) 2.491 2.633 ( -1.579 -1.579 -2.285) 3.194 2.649 ( -0.698 -0.698 1.465) 1.766 2.935 ( -0.737 -0.737 1.478) 1.809 3.029 ( 1.470 1.470 5.513) 5.891 3.385 ( 0.866 0.866 -3.878) 4.067 3.492 ( 2.958 2.958 3.195) 5.263 4.408 ( -6.322 -6.322 0.361) 8.948 4.428 ( -6.382 -6.382 1.450) 9.141 4.781 ( -0.093 -0.093 -1.261) 1.268 4.813 ( -0.351 -0.351 0.471) 0.685 5.215 ( 4.208 4.208 -1.961) 6.266 5.241 ( 4.497 4.497 0.006) 6.360 5.827 ( -0.095 -0.095 -5.237) 5.238 5.924 ( 1.944 1.944 -1.454) 3.110 6.047 ( 2.512 2.512 -4.049) 5.387 6.085 ( 1.048 1.048 0.666) 1.625 6.198 ( -0.945 -0.945 -6.022) 6.168 6.274 ( -0.436 -0.436 0.816) 1.022 6.499 ( 1.750 1.750 -7.762) 8.147 6.617 ( 1.889 1.889 0.691) 2.760 6.806 ( 2.146 2.146 -0.918) 3.171 6.843 ( 2.624 2.624 1.124) 3.878 6.972 ( 2.840 2.840 -0.912) 4.119 6.986 ( 3.331 3.331 0.575) 4.746 7.801 ( -3.138 -3.138 2.944) 5.325 7.868 ( -2.610 -2.610 6.972) 7.888 8.105 ( -3.965 -3.965 -0.263) 5.614 8.195 ( -1.164 -1.164 5.531) 5.771 8.379 ( -2.132 -2.132 -1.549) 3.390 8.448 ( -3.177 -3.177 2.719) 5.252 8.573 ( -3.594 -3.594 0.459) 5.103 8.623 ( -4.709 -4.709 3.418) 7.486 8.913 ( 3.229 3.229 -0.111) 4.568 8.945 ( 3.187 3.187 1.851) 4.873 9.332 ( 0.052 0.052 -4.047) 4.048 9.345 ( 0.247 0.247 -2.976) 2.996 ======================= Grid point 149 (46/75) ======================= q-point: (-0.33 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 0.766 -4.864 -2.551) 5.546 1.867 ( 5.175 -2.911 -0.136) 5.939 2.112 ( 1.543 -5.598 2.345) 6.262 2.262 ( -2.658 2.941 2.542) 4.709 2.366 ( -0.791 -0.023 -0.605) 0.996 2.472 ( -1.619 2.653 1.497) 3.450 2.578 ( -1.183 -0.939 -1.600) 2.200 2.701 ( -0.792 1.409 5.445) 5.680 2.977 ( -2.321 -1.792 6.921) 7.516 3.117 ( 4.327 1.376 3.950) 6.018 3.336 ( 0.805 -0.654 -2.807) 2.992 3.571 ( 3.652 2.908 1.692) 4.965 4.237 ( 1.005 -12.789 1.698) 12.941 4.470 ( -15.904 2.375 0.969) 16.110 4.748 ( 2.663 -1.640 -0.095) 3.129 4.823 ( -3.282 2.192 -3.238) 5.105 5.160 ( 6.175 -3.501 -3.836) 8.069 5.279 ( -1.518 2.377 -3.892) 4.806 5.773 ( 0.996 0.661 -3.058) 3.284 5.907 ( 3.257 2.581 -5.073) 6.558 6.036 ( 5.136 4.777 -5.736) 9.061 6.068 ( 1.426 -2.855 -5.002) 5.933 6.117 ( -2.593 -0.387 -0.707) 2.715 6.275 ( 1.207 1.316 -3.782) 4.182 6.416 ( 2.137 1.148 -3.185) 4.003 6.601 ( 1.420 -0.306 -3.998) 4.254 6.800 ( 7.080 -1.219 2.357) 7.561 6.941 ( 2.380 4.619 1.630) 5.446 7.010 ( 2.976 6.608 -0.754) 7.286 7.095 ( 1.948 9.948 0.065) 10.137 7.823 ( -2.000 -2.318 5.798) 6.557 7.927 ( -5.688 -2.315 5.143) 8.010 8.031 ( -2.696 -7.682 2.547) 8.530 8.260 ( -1.319 -1.820 4.079) 4.658 8.325 ( -3.137 -4.684 2.837) 6.311 8.414 ( -6.446 -6.058 2.660) 9.238 8.554 ( -2.999 -3.037 1.941) 4.689 8.647 ( -5.870 1.677 2.408) 6.563 8.912 ( 9.157 -2.327 2.444) 9.759 9.046 ( 0.171 5.137 0.898) 5.217 9.260 ( 1.189 -0.122 -5.459) 5.588 9.316 ( -1.234 2.755 -4.286) 5.242 ======================= Grid point 150 (47/75) ======================= q-point: (-0.22 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( -0.353 -2.667 -3.728) 4.598 1.803 ( 1.784 -3.839 -3.859) 5.728 2.057 ( 0.114 -4.075 2.137) 4.603 2.283 ( -1.823 0.301 -3.823) 4.246 2.367 ( -1.608 0.133 2.788) 3.221 2.519 ( -0.653 1.661 0.531) 1.862 2.583 ( -1.028 -0.048 2.559) 2.758 2.806 ( 2.926 1.811 5.290) 6.311 3.067 ( -1.262 -1.251 8.760) 8.938 3.151 ( 4.412 0.694 -1.186) 4.621 3.303 ( -1.863 -0.784 -0.496) 2.081 3.610 ( 4.475 1.123 0.063) 4.614 4.135 ( -0.830 -6.346 2.396) 6.834 4.488 ( -15.892 0.305 -1.479) 15.964 4.740 ( -0.816 0.211 -0.178) 0.862 4.788 ( -0.751 0.875 -3.577) 3.759 5.054 ( 4.378 -3.430 -3.324) 6.479 5.224 ( -2.740 -0.036 -5.491) 6.137 5.757 ( 1.611 2.012 -2.670) 3.712 5.859 ( 0.664 -0.343 -3.755) 3.829 5.950 ( 2.503 -0.423 -6.525) 7.002 6.011 ( 8.929 0.270 -4.340) 9.931 6.084 ( -1.276 -1.383 -2.647) 3.248 6.244 ( 0.255 1.449 -1.124) 1.852 6.449 ( 3.700 1.924 1.447) 4.414 6.532 ( 1.162 -0.830 -3.714) 3.979 6.830 ( 5.411 0.317 2.349) 5.908 6.980 ( 6.265 2.050 -2.090) 6.915 7.135 ( 0.688 9.237 1.482) 9.381 7.222 ( 2.458 7.613 0.123) 8.001 7.860 ( -3.061 -3.060 3.038) 5.288 7.953 ( -4.988 -3.705 2.786) 6.809 7.985 ( -4.278 -2.078 4.602) 6.618 8.247 ( -0.775 -3.578 1.219) 3.858 8.322 ( -4.089 -6.251 5.361) 9.195 8.404 ( -8.666 -1.982 4.945) 10.173 8.533 ( -2.420 -1.599 -0.330) 2.919 8.701 ( -4.092 1.942 1.108) 4.663 8.932 ( 9.588 -1.164 3.871) 10.405 9.087 ( 2.153 1.794 -1.463) 3.161 9.192 ( 0.749 0.172 -4.615) 4.678 9.317 ( -1.418 3.019 -1.401) 3.617 ======================= Grid point 152 (48/75) ======================= q-point: (-0.11 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -3.757 -0.000 -6.136) 7.195 1.667 ( -6.038 -0.000 -9.977) 11.662 2.090 ( 1.314 0.000 5.634) 5.785 2.219 ( -2.957 -0.000 -4.399) 5.300 2.415 ( 1.812 0.000 3.239) 3.712 2.547 ( 0.153 0.000 2.428) 2.433 2.609 ( -1.896 0.000 0.598) 1.988 2.859 ( 4.598 -0.000 0.186) 4.602 3.068 ( 1.742 -0.000 -7.711) 7.905 3.197 ( -1.082 0.000 7.004) 7.087 3.301 ( -2.203 0.000 1.172) 2.496 3.607 ( 3.848 -0.000 -1.453) 4.113 4.118 ( -2.094 0.000 0.789) 2.238 4.453 ( -15.267 0.000 -2.882) 15.537 4.730 ( 0.670 -0.000 0.087) 0.676 4.787 ( -0.024 0.000 1.097) 1.098 5.007 ( 1.750 -0.000 0.373) 1.789 5.151 ( -3.847 -0.000 -4.532) 5.945 5.731 ( 2.248 -0.000 -3.059) 3.797 5.824 ( -1.720 0.000 -0.896) 1.940 5.885 ( 0.571 -0.000 -2.829) 2.886 5.957 ( 10.283 -0.000 -2.743) 10.642 6.048 ( 1.739 -0.000 -0.719) 1.882 6.253 ( -0.065 -0.000 -0.168) 0.180 6.438 ( 2.155 -0.000 -3.450) 4.067 6.526 ( 1.829 0.000 2.174) 2.841 6.855 ( 5.064 -0.000 0.319) 5.074 6.955 ( 5.492 -0.000 -2.840) 6.183 7.228 ( 2.004 0.000 1.237) 2.356 7.289 ( 2.945 -0.000 1.041) 3.124 7.833 ( -6.898 0.000 -1.582) 7.077 7.940 ( -3.380 0.000 1.376) 3.649 8.073 ( -2.865 0.000 6.040) 6.685 8.212 ( -3.191 0.000 -1.843) 3.685 8.329 ( -1.819 0.000 3.451) 3.901 8.451 ( -3.989 0.000 1.464) 4.249 8.530 ( -6.822 0.000 3.324) 7.588 8.718 ( -2.208 0.000 -0.436) 2.250 8.975 ( 9.077 -0.000 3.239) 9.638 9.074 ( 2.991 -0.000 -1.974) 3.584 9.142 ( 0.432 -0.000 -2.714) 2.748 9.343 ( -0.297 0.000 1.539) 1.567 ======================= Grid point 159 (49/75) ======================= q-point: (-0.33 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -2.978 -2.978 -6.526) 7.767 1.842 ( -3.403 -3.403 -5.955) 7.656 2.159 ( -0.783 -0.783 2.886) 3.091 2.178 ( -4.877 -4.877 -2.579) 7.363 2.390 ( 1.817 1.817 1.030) 2.768 2.496 ( 1.279 1.279 2.079) 2.756 2.575 ( -0.719 -0.719 1.723) 2.001 2.814 ( 3.163 3.163 7.308) 8.568 3.063 ( -1.804 -1.804 9.897) 10.221 3.180 ( 2.493 2.493 -2.087) 4.097 3.295 ( -1.359 -1.359 -2.072) 2.826 3.637 ( 3.668 3.668 -0.221) 5.192 4.264 ( -7.375 -7.375 1.278) 10.508 4.274 ( -6.779 -6.779 0.221) 9.590 4.733 ( -0.558 -0.558 -3.255) 3.350 4.780 ( 1.337 1.337 -0.534) 1.965 5.132 ( -1.198 -1.198 -4.590) 4.893 5.182 ( -1.893 -1.893 -5.575) 6.184 5.752 ( 1.119 1.119 -2.468) 2.931 5.866 ( 0.794 0.794 -4.420) 4.561 5.973 ( 0.471 0.471 -7.685) 7.714 6.081 ( 5.574 5.574 -1.184) 7.971 6.082 ( -1.102 -1.102 -3.401) 3.741 6.234 ( 0.541 0.541 -1.283) 1.494 6.468 ( 3.819 3.819 3.170) 6.263 6.546 ( -0.020 -0.020 -5.354) 5.354 6.885 ( 4.086 4.086 -1.008) 5.866 7.004 ( 5.379 5.379 1.552) 7.763 7.082 ( 6.675 6.675 -1.285) 9.527 7.146 ( 5.824 5.824 0.844) 8.280 7.888 ( -0.201 -0.201 5.687) 5.694 7.892 ( -5.004 -5.004 0.279) 7.082 8.009 ( -7.400 -7.400 4.832) 11.526 8.257 ( -5.147 -5.147 1.243) 7.384 8.305 ( -7.059 -7.059 5.725) 11.508 8.391 ( -5.213 -5.213 5.727) 9.335 8.551 ( -1.377 -1.377 -0.355) 1.979 8.631 ( 0.650 0.650 1.423) 1.695 9.025 ( 2.629 2.629 1.537) 4.024 9.080 ( 3.026 3.026 0.334) 4.293 9.213 ( 1.408 1.408 -3.055) 3.646 9.262 ( 0.805 0.805 -2.415) 2.669 ======================= Grid point 160 (50/75) ======================= q-point: (-0.22 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -4.923 -1.619 -10.554) 11.758 1.641 ( -6.173 -6.705 -11.925) 15.009 2.063 ( -7.796 -4.109 -2.898) 9.277 2.213 ( 2.049 0.675 3.253) 3.903 2.452 ( 3.312 0.924 4.795) 5.900 2.536 ( -0.053 1.155 1.697) 2.054 2.587 ( -1.806 -1.014 1.535) 2.578 2.915 ( 5.600 2.799 -0.296) 6.268 3.091 ( 0.350 -0.679 -13.737) 13.758 3.184 ( -0.743 -0.041 8.946) 8.977 3.275 ( -2.283 -1.055 2.665) 3.665 3.654 ( 4.061 1.709 -2.662) 5.148 4.129 ( -2.397 -6.965 0.324) 7.373 4.253 ( -13.766 -0.854 -1.069) 13.833 4.739 ( 1.180 0.698 3.619) 3.871 4.790 ( 1.127 0.900 -0.296) 1.473 5.041 ( -0.250 -3.305 -2.411) 4.098 5.094 ( -4.940 -0.881 -4.767) 6.921 5.741 ( 1.625 2.029 -2.148) 3.372 5.820 ( -0.543 -1.288 -1.554) 2.090 5.887 ( -0.437 -0.385 -4.824) 4.859 6.012 ( -0.163 -1.119 -3.094) 3.294 6.131 ( 7.269 2.802 -0.376) 7.799 6.249 ( 0.782 0.578 0.749) 1.228 6.453 ( -1.146 -1.499 -6.186) 6.468 6.563 ( 4.441 1.619 4.521) 6.541 6.924 ( 8.744 4.892 -1.702) 10.163 7.055 ( 10.162 1.363 -2.179) 10.482 7.190 ( 2.861 8.642 2.041) 9.330 7.260 ( 2.626 8.484 0.413) 8.891 7.790 ( -6.253 -5.922 -3.283) 9.217 7.941 ( -1.040 -3.914 2.648) 4.839 8.008 ( -4.842 -0.543 5.760) 7.544 8.181 ( -7.248 -6.157 -0.325) 9.515 8.304 ( -9.779 -5.285 6.479) 12.866 8.408 ( -4.312 -3.577 5.853) 8.102 8.500 ( 0.322 -1.497 -3.455) 3.779 8.682 ( 0.380 3.058 0.793) 3.182 9.059 ( 3.779 1.130 0.111) 3.946 9.094 ( 2.098 2.411 -2.649) 4.151 9.196 ( 5.481 -2.471 1.297) 6.151 9.302 ( -2.018 3.703 2.143) 4.730 ======================= Grid point 161 (51/75) ======================= q-point: (-0.11 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -8.346 -0.000 -15.778) 17.849 1.404 ( -9.102 -0.000 -13.165) 16.005 1.984 ( -11.823 0.000 -4.652) 12.706 2.278 ( 3.682 0.000 5.510) 6.627 2.507 ( 4.203 -0.000 2.075) 4.687 2.568 ( -1.208 -0.000 -3.378) 3.587 2.606 ( 0.203 0.000 6.349) 6.353 2.823 ( -5.850 -0.000 -20.690) 21.501 2.889 ( 4.669 -0.000 -6.068) 7.656 3.279 ( 0.964 0.000 4.169) 4.280 3.320 ( -1.112 0.000 3.694) 3.858 3.619 ( 2.755 -0.000 -3.536) 4.483 4.095 ( -1.366 0.000 1.254) 1.855 4.242 ( -11.652 0.000 0.305) 11.656 4.773 ( 0.560 -0.000 -1.624) 1.718 4.831 ( 2.575 0.000 6.434) 6.930 5.018 ( -2.558 0.000 2.802) 3.794 5.038 ( -5.403 0.000 -1.967) 5.750 5.744 ( 2.644 -0.000 -0.280) 2.659 5.803 ( -0.988 0.000 1.141) 1.509 5.835 ( -2.000 -0.000 -2.248) 3.009 5.985 ( -0.122 0.000 0.257) 0.284 6.142 ( 5.939 -0.000 -1.675) 6.171 6.245 ( 1.430 -0.000 -1.090) 1.798 6.371 ( -3.083 -0.000 -3.334) 4.541 6.636 ( 6.180 0.000 4.848) 7.854 6.951 ( 11.620 -0.000 -1.463) 11.711 7.019 ( 9.392 -0.000 -2.781) 9.796 7.280 ( 2.492 0.000 1.796) 3.071 7.348 ( 3.783 -0.000 0.547) 3.822 7.691 ( -8.588 0.000 -3.230) 9.175 7.905 ( -0.545 -0.000 -2.397) 2.458 8.065 ( -6.542 0.000 -2.562) 7.025 8.116 ( -4.945 0.000 1.949) 5.315 8.352 ( -5.935 0.000 6.340) 8.684 8.416 ( 1.031 -0.000 -4.952) 5.058 8.477 ( -9.100 0.000 5.497) 10.631 8.719 ( 1.309 0.000 2.052) 2.434 9.062 ( 2.534 -0.000 -0.561) 2.595 9.087 ( 1.165 -0.000 -1.088) 1.594 9.198 ( 8.070 -0.000 1.714) 8.250 9.370 ( -1.287 0.000 3.439) 3.672 ======================= Grid point 170 (52/75) ======================= q-point: (-0.22 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -4.303 -4.303 -16.110) 17.221 1.352 ( -7.188 -7.188 -16.537) 19.411 1.890 ( -6.947 -6.947 -6.187) 11.610 2.304 ( 1.427 1.427 5.096) 5.481 2.543 ( 0.648 0.648 -1.165) 1.482 2.549 ( 1.019 1.019 1.963) 2.435 2.618 ( -0.119 -0.119 6.677) 6.679 2.779 ( -3.287 -3.287 -24.603) 25.038 2.926 ( 3.122 3.122 -7.523) 8.723 3.281 ( 0.597 0.597 5.013) 5.084 3.311 ( -1.279 -1.279 4.766) 5.098 3.641 ( 1.676 1.676 -4.805) 5.357 4.117 ( -3.168 -3.168 2.576) 5.168 4.127 ( -3.596 -3.596 1.554) 5.317 4.778 ( 0.221 0.221 -3.095) 3.111 4.854 ( 1.967 1.967 7.830) 8.309 4.987 ( -2.690 -2.690 -1.847) 4.229 5.006 ( -3.149 -3.149 1.302) 4.639 5.751 ( 2.139 2.139 -0.262) 3.036 5.810 ( -1.083 -1.083 1.648) 2.250 5.819 ( -1.144 -1.144 -2.865) 3.290 5.984 ( -0.746 -0.746 0.154) 1.066 6.166 ( 2.667 2.667 -5.467) 6.642 6.279 ( 0.560 0.560 1.411) 1.618 6.338 ( -2.848 -2.848 -3.795) 5.534 6.683 ( 1.990 1.990 6.146) 6.760 7.031 ( 11.659 11.659 -3.501) 16.856 7.177 ( 5.128 5.128 -0.325) 7.260 7.251 ( 6.724 6.724 0.309) 9.514 7.322 ( 5.263 5.263 1.389) 7.572 7.639 ( -7.459 -7.459 -4.246) 11.372 7.952 ( 0.569 0.569 -4.504) 4.575 7.984 ( -3.122 -3.122 0.919) 4.509 8.095 ( -6.342 -6.342 1.229) 9.052 8.268 ( -10.325 -10.325 10.420) 17.939 8.416 ( -2.216 -2.216 1.720) 3.574 8.435 ( -1.054 -1.054 -3.881) 4.158 8.732 ( 2.949 2.949 2.017) 4.633 9.083 ( 1.523 1.523 -0.754) 2.282 9.086 ( 1.619 1.619 -1.411) 2.689 9.300 ( 0.547 0.547 2.188) 2.321 9.320 ( 1.609 1.609 4.214) 4.789 ======================= Grid point 171 (53/75) ======================= q-point: (-0.11 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -7.005 -0.000 -20.096) 21.282 1.050 ( -10.124 -0.000 -19.058) 21.580 1.695 ( -11.923 -0.000 -16.558) 20.404 2.358 ( -0.597 -0.000 -22.283) 22.291 2.390 ( 0.729 0.000 4.443) 4.502 2.556 ( 1.244 -0.000 0.337) 1.289 2.584 ( -2.877 0.000 -0.738) 2.970 2.716 ( 1.129 0.000 5.864) 5.972 2.841 ( 1.882 -0.000 -7.199) 7.441 3.330 ( 1.661 0.000 1.058) 1.969 3.346 ( -0.576 0.000 1.862) 1.949 3.594 ( 0.358 -0.000 -2.499) 2.525 4.119 ( 0.101 0.000 2.462) 2.464 4.155 ( -5.161 0.000 2.706) 5.828 4.712 ( -0.723 -0.000 -6.301) 6.342 4.937 ( 0.681 0.000 3.211) 3.282 4.969 ( -3.828 0.000 1.158) 3.999 5.058 ( -1.469 0.000 8.870) 8.991 5.747 ( -0.943 -0.000 -2.353) 2.535 5.825 ( 1.278 0.000 3.280) 3.520 5.835 ( -0.007 0.000 4.165) 4.165 5.994 ( -0.594 0.000 1.819) 1.913 6.064 ( -2.391 -0.000 -9.189) 9.495 6.290 ( 2.429 0.000 1.508) 2.859 6.321 ( -1.943 0.000 1.002) 2.186 6.786 ( 3.081 0.000 7.262) 7.888 7.118 ( 14.492 -0.000 -2.906) 14.781 7.135 ( 13.153 -0.000 -2.307) 13.354 7.342 ( 3.136 -0.000 1.334) 3.408 7.397 ( 2.810 -0.000 0.072) 2.810 7.525 ( -9.667 0.000 -2.149) 9.903 7.861 ( 3.601 -0.000 -6.998) 7.870 7.927 ( -2.854 -0.000 -6.612) 7.202 8.045 ( -8.404 0.000 -0.697) 8.433 8.335 ( -0.737 -0.000 -4.351) 4.413 8.356 ( -10.237 0.000 9.407) 13.903 8.450 ( -3.520 0.000 3.358) 4.865 8.790 ( 2.214 0.000 3.740) 4.346 9.086 ( 2.050 -0.000 -0.082) 2.052 9.095 ( 0.966 -0.000 0.178) 0.982 9.308 ( 4.252 -0.000 0.434) 4.274 9.398 ( -1.149 0.000 3.709) 3.883 ======================= Grid point 180 (54/75) ======================= q-point: (-0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.000 -0.000 -23.549) 23.549 0.667 ( 0.000 -0.000 -23.549) 23.549 1.216 ( 0.000 -0.000 -37.699) 37.699 2.122 ( 0.000 -0.000 -10.388) 10.388 2.477 ( -0.000 0.000 5.893) 5.893 2.566 ( -0.000 0.000 0.030) 0.030 2.566 ( -0.000 0.000 0.030) 0.030 2.763 ( 0.000 -0.000 -5.606) 5.606 2.767 ( -0.000 0.000 0.411) 0.411 3.355 ( -0.000 0.000 0.195) 0.195 3.355 ( -0.000 0.000 0.195) 0.195 3.592 ( -0.000 0.000 2.586) 2.586 4.144 ( -0.000 0.000 1.016) 1.016 4.144 ( -0.000 0.000 1.016) 1.016 4.604 ( 0.000 -0.000 -8.206) 8.206 4.968 ( -0.000 0.000 2.512) 2.512 4.968 ( -0.000 0.000 2.512) 2.512 5.178 ( -0.000 0.000 8.154) 8.154 5.709 ( 0.000 -0.000 -1.392) 1.392 5.902 ( -0.000 0.000 4.928) 4.928 5.902 ( -0.000 0.000 4.928) 4.928 5.909 ( 0.000 -0.000 -8.792) 8.792 6.017 ( -0.000 0.000 1.992) 1.992 6.331 ( -0.000 0.000 2.110) 2.110 6.331 ( -0.000 0.000 2.110) 2.110 6.911 ( -0.000 0.000 8.046) 8.046 7.227 ( 0.000 -0.000 -1.187) 1.187 7.227 ( 0.000 -0.000 -1.187) 1.187 7.304 ( 0.000 -0.000 -4.145) 4.145 7.453 ( -0.000 0.000 1.523) 1.523 7.453 ( -0.000 0.000 1.523) 1.523 7.810 ( 0.000 -0.000 -7.797) 7.797 7.810 ( 0.000 -0.000 -7.797) 7.797 7.918 ( 0.000 -0.000 -3.013) 3.013 8.254 ( 0.000 -0.000 -5.772) 5.772 8.413 ( -0.000 0.000 10.159) 10.159 8.465 ( -0.000 0.000 2.116) 2.116 8.861 ( -0.000 0.000 4.869) 4.869 9.111 ( -0.000 0.000 0.772) 0.772 9.111 ( -0.000 0.000 0.772) 0.772 9.312 ( 0.000 -0.000 -2.423) 2.423 9.443 ( -0.000 0.000 2.837) 2.837 ======================= Grid point 202 (55/75) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 4.856 4.856 1.652) 7.063 1.937 ( 0.708 0.708 0.442) 1.095 2.282 ( 3.378 3.378 2.906) 5.592 2.332 ( 3.861 3.861 1.551) 5.676 2.415 ( -3.420 -3.420 1.861) 5.182 2.443 ( -2.067 -2.067 0.289) 2.937 2.539 ( 0.120 0.120 -5.387) 5.390 2.602 ( -3.876 -3.876 -1.226) 5.616 3.203 ( 2.159 2.159 5.441) 6.239 3.229 ( -0.133 -0.133 4.027) 4.031 3.390 ( 1.904 1.904 -1.059) 2.893 3.452 ( -2.617 -2.617 -0.539) 3.741 4.581 ( 4.202 4.202 2.042) 6.284 4.655 ( -0.831 -0.831 1.473) 1.884 4.782 ( 9.091 9.091 -1.133) 12.906 4.895 ( 5.188 5.188 -2.709) 7.821 5.026 ( -6.164 -6.164 1.358) 8.822 5.063 ( -5.194 -5.194 -1.441) 7.485 5.630 ( -0.419 -0.419 0.106) 0.602 5.678 ( -3.981 -3.981 -2.942) 6.353 5.905 ( 3.013 3.013 -1.084) 4.396 5.943 ( -0.785 -0.785 -0.511) 1.223 5.976 ( 2.833 2.833 -3.116) 5.075 6.147 ( -8.115 -8.115 -2.664) 11.781 6.439 ( 4.090 4.090 -0.376) 5.797 6.497 ( 0.325 0.325 -0.583) 0.742 6.767 ( 1.923 1.923 4.834) 5.546 6.835 ( -2.911 -2.911 1.998) 4.576 6.861 ( -0.872 -0.872 -2.656) 2.928 6.903 ( -3.553 -3.553 -2.921) 5.812 8.051 ( 2.095 2.095 1.090) 3.157 8.088 ( -0.036 -0.036 0.715) 0.716 8.297 ( 2.833 2.833 2.187) 4.564 8.349 ( -0.204 -0.204 0.755) 0.808 8.609 ( 3.749 3.749 2.294) 5.777 8.629 ( 1.532 1.532 5.999) 6.378 8.748 ( 3.277 3.277 -0.524) 4.663 8.810 ( -1.501 -1.501 -0.651) 2.220 8.919 ( -2.109 -2.109 0.315) 2.999 8.922 ( -1.893 -1.893 1.880) 3.272 9.044 ( -1.392 -1.392 -3.316) 3.857 9.047 ( -1.882 -1.882 -5.756) 6.342 ======================= Grid point 207 (56/75) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 19.384 -0.000 0.000) 19.384 1.348 ( 23.235 -0.000 0.000) 23.235 1.985 ( -1.042 0.000 -0.000) 1.042 2.268 ( 8.848 -0.000 0.000) 8.848 2.434 ( -3.517 0.000 -0.000) 3.517 2.536 ( 5.784 -0.000 0.000) 5.784 2.668 ( 9.335 -0.000 0.000) 9.335 2.670 ( -0.870 0.000 -0.000) 0.870 2.779 ( -0.974 0.000 -0.000) 0.974 3.013 ( -6.286 0.000 -0.000) 6.286 3.284 ( -2.407 0.000 -0.000) 2.407 3.584 ( -2.336 0.000 -0.000) 2.336 4.140 ( -3.023 0.000 -0.000) 3.023 4.494 ( 7.349 -0.000 0.000) 7.349 4.840 ( -4.323 0.000 -0.000) 4.323 4.888 ( 8.234 -0.000 0.000) 8.234 5.123 ( -7.677 0.000 -0.000) 7.677 5.297 ( 6.208 -0.000 0.000) 6.208 5.798 ( -2.865 0.000 -0.000) 2.865 5.953 ( 4.866 -0.000 0.000) 4.866 6.063 ( -0.383 0.000 -0.000) 0.383 6.108 ( 10.097 -0.000 0.000) 10.097 6.168 ( 0.337 -0.000 0.000) 0.337 6.329 ( -2.784 0.000 -0.000) 2.784 6.344 ( 4.585 -0.000 0.000) 4.585 6.557 ( 0.928 -0.000 0.000) 0.928 6.690 ( -3.706 0.000 -0.000) 3.706 6.957 ( -3.014 0.000 -0.000) 3.014 7.153 ( -1.537 0.000 -0.000) 1.537 7.297 ( -1.978 0.000 -0.000) 1.978 7.651 ( 1.262 -0.000 0.000) 1.262 7.862 ( 4.431 -0.000 0.000) 4.431 8.010 ( -5.718 0.000 -0.000) 5.718 8.206 ( -1.310 0.000 -0.000) 1.310 8.212 ( 15.040 -0.000 0.000) 15.040 8.214 ( -1.899 0.000 -0.000) 1.899 8.611 ( 1.574 -0.000 0.000) 1.574 8.723 ( -11.905 0.000 -0.000) 11.905 8.862 ( -8.502 0.000 -0.000) 8.502 9.094 ( 0.563 -0.000 0.000) 0.563 9.301 ( 2.216 -0.000 0.000) 2.216 9.515 ( -3.063 0.000 -0.000) 3.063 ======================= Grid point 217 (57/75) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 14.570 -7.830 0.000) 16.541 1.679 ( 19.993 -4.897 0.000) 20.584 1.969 ( -1.668 -0.265 -0.000) 1.689 2.299 ( -1.672 -1.649 -0.000) 2.348 2.377 ( -4.306 1.309 -0.000) 4.501 2.530 ( -2.380 2.235 -0.000) 3.265 2.653 ( -1.111 0.668 -0.000) 1.296 2.725 ( -4.233 1.553 -0.000) 4.509 2.876 ( 8.585 -3.178 0.000) 9.155 2.944 ( -0.433 1.894 -0.000) 1.943 3.309 ( 5.167 -1.569 0.000) 5.400 3.555 ( -1.280 0.786 -0.000) 1.502 4.120 ( -2.941 -4.333 0.000) 5.237 4.598 ( 5.071 -0.353 0.000) 5.083 4.726 ( -9.689 1.016 -0.000) 9.742 4.972 ( -3.013 2.790 -0.000) 4.106 5.052 ( 6.152 -2.099 0.000) 6.500 5.359 ( 3.097 1.128 0.000) 3.296 5.802 ( -0.298 -3.292 0.000) 3.305 5.969 ( 1.548 2.812 -0.000) 3.210 6.059 ( 2.735 2.624 0.000) 3.790 6.164 ( 1.518 0.783 0.000) 1.708 6.254 ( 1.396 -0.681 0.000) 1.553 6.281 ( -0.490 -0.105 -0.000) 0.501 6.430 ( 5.789 -3.315 0.000) 6.671 6.620 ( 6.783 -1.354 0.000) 6.917 6.656 ( 1.158 2.011 -0.000) 2.321 6.916 ( -1.629 0.438 -0.000) 1.687 7.107 ( -0.131 6.096 -0.000) 6.097 7.218 ( -0.042 8.384 -0.000) 8.384 7.681 ( 0.124 -2.809 0.000) 2.812 7.897 ( -7.236 -2.275 -0.000) 7.585 7.938 ( 0.392 -1.555 0.000) 1.604 8.207 ( -1.296 -1.413 0.000) 1.917 8.231 ( 0.424 -4.327 0.000) 4.347 8.362 ( 2.055 -2.681 0.000) 3.378 8.570 ( -10.084 -0.770 -0.000) 10.113 8.693 ( 7.298 -3.045 0.000) 7.908 8.744 ( -7.723 0.570 -0.000) 7.744 9.088 ( 0.628 2.487 -0.000) 2.565 9.324 ( 0.809 -0.283 0.000) 0.857 9.454 ( -3.038 2.138 -0.000) 3.715 ======================= Grid point 218 (58/75) ======================= q-point: (-0.22 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 15.615 -0.000 3.244) 15.948 1.649 ( 17.543 -0.000 0.610) 17.553 2.007 ( -0.460 0.000 5.202) 5.222 2.268 ( -2.957 -0.000 -2.228) 3.703 2.412 ( -2.612 0.000 3.489) 4.359 2.529 ( -2.081 -0.000 -2.146) 2.989 2.662 ( -2.282 0.000 -1.032) 2.505 2.708 ( -1.408 -0.000 -1.398) 1.984 2.888 ( 5.830 0.000 4.462) 7.341 2.995 ( 1.159 0.000 4.599) 4.743 3.296 ( 4.181 -0.000 -0.094) 4.182 3.560 ( -0.417 0.000 0.266) 0.495 4.089 ( -3.198 0.000 -0.377) 3.220 4.600 ( 5.853 -0.000 0.610) 5.885 4.747 ( -11.511 0.000 1.940) 11.673 4.961 ( 1.843 -0.000 -4.428) 4.797 5.037 ( 0.759 -0.000 0.074) 0.762 5.344 ( 3.326 -0.000 -2.953) 4.448 5.784 ( -0.080 0.000 0.711) 0.715 5.947 ( 1.754 -0.000 -5.475) 5.749 6.057 ( 4.024 -0.000 -3.520) 5.346 6.132 ( 0.844 -0.000 -5.355) 5.422 6.235 ( -2.384 -0.000 -5.288) 5.801 6.258 ( 6.260 -0.000 0.129) 6.261 6.398 ( 3.103 -0.000 -0.098) 3.104 6.595 ( 3.512 -0.000 -2.553) 4.342 6.680 ( 2.875 0.000 1.793) 3.389 6.931 ( -0.282 0.000 1.283) 1.314 7.163 ( 0.710 0.000 1.447) 1.612 7.270 ( -0.390 -0.000 -1.183) 1.245 7.711 ( -0.237 0.000 6.426) 6.430 7.881 ( -0.784 0.000 -0.020) 0.784 7.959 ( -6.947 0.000 4.987) 8.552 8.194 ( 2.607 -0.000 -1.637) 3.078 8.200 ( -2.715 0.000 2.232) 3.514 8.380 ( -0.470 0.000 4.421) 4.446 8.573 ( -7.890 0.000 0.465) 7.904 8.684 ( 6.947 -0.000 2.581) 7.411 8.754 ( -7.432 0.000 0.677) 7.462 9.102 ( 0.957 -0.000 -0.313) 1.007 9.302 ( 1.084 -0.000 -2.932) 3.126 9.449 ( -3.295 -0.000 -2.795) 4.320 ======================= Grid point 226 (59/75) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 7.767 -6.571 0.000) 10.173 1.932 ( -2.897 1.681 -0.000) 3.350 2.000 ( 14.474 -6.959 0.000) 16.060 2.244 ( -6.493 6.968 -0.000) 9.524 2.331 ( 0.478 -4.000 0.000) 4.029 2.433 ( -5.765 3.260 -0.000) 6.623 2.631 ( -0.740 -0.124 -0.000) 0.751 2.650 ( -3.231 0.334 -0.000) 3.249 2.942 ( 0.236 -1.282 0.000) 1.304 2.953 ( -0.237 -1.003 0.000) 1.031 3.428 ( 8.305 -0.280 0.000) 8.309 3.516 ( -0.093 4.246 -0.000) 4.248 4.217 ( 0.775 -12.670 0.000) 12.694 4.453 ( -15.855 3.364 -0.000) 16.208 4.749 ( 4.854 -3.167 0.000) 5.796 4.860 ( -3.988 4.323 -0.000) 5.881 5.214 ( 9.318 -2.580 0.000) 9.669 5.336 ( -0.653 4.896 -0.000) 4.940 5.860 ( 1.495 -3.591 0.000) 3.890 5.928 ( -2.024 2.487 -0.000) 3.207 6.079 ( 4.790 1.615 0.000) 5.055 6.140 ( -1.976 3.089 -0.000) 3.667 6.242 ( 3.450 0.311 0.000) 3.464 6.290 ( 0.522 2.935 -0.000) 2.981 6.557 ( 3.772 -4.018 0.000) 5.511 6.632 ( 0.054 3.423 -0.000) 3.424 6.771 ( 9.502 -3.239 0.000) 10.039 6.909 ( -0.158 2.927 -0.000) 2.931 7.011 ( 3.379 5.970 -0.000) 6.860 7.092 ( 0.793 10.346 -0.000) 10.376 7.729 ( 0.016 -4.187 0.000) 4.187 7.800 ( -6.955 -0.455 -0.000) 6.970 8.027 ( 1.912 -7.046 0.000) 7.301 8.154 ( -7.945 0.298 -0.000) 7.951 8.319 ( -0.644 -7.274 0.000) 7.303 8.378 ( -6.160 -4.786 -0.000) 7.801 8.507 ( -2.374 -3.910 0.000) 4.574 8.602 ( -6.976 3.152 -0.000) 7.655 8.882 ( 9.999 -3.475 0.000) 10.586 9.028 ( -1.226 6.325 -0.000) 6.442 9.343 ( 0.949 -1.267 0.000) 1.583 9.388 ( -2.289 2.024 -0.000) 3.056 ======================= Grid point 227 (60/75) ======================= q-point: (-0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 10.030 -4.351 0.738) 10.958 1.856 ( 8.654 -2.333 -4.215) 9.905 2.025 ( 2.930 -1.364 4.922) 5.888 2.251 ( -0.980 -1.049 -0.356) 1.479 2.358 ( -4.072 0.825 3.414) 5.377 2.471 ( -4.713 0.986 0.183) 4.819 2.618 ( -2.480 0.640 -3.381) 4.242 2.673 ( -1.805 2.084 2.705) 3.863 2.889 ( -3.300 -2.285 0.972) 4.130 3.038 ( 2.223 0.140 8.223) 8.519 3.395 ( 7.871 0.585 -4.716) 9.194 3.572 ( 3.255 1.201 2.252) 4.136 4.090 ( -1.594 -6.440 0.678) 6.669 4.498 ( -16.431 2.601 0.040) 16.635 4.715 ( 4.305 -2.212 0.843) 4.913 4.899 ( -3.414 3.097 -2.321) 5.161 5.155 ( 7.711 -3.328 -2.330) 8.716 5.355 ( -0.642 1.348 -3.277) 3.601 5.805 ( 1.020 -1.547 -0.682) 1.974 5.950 ( -1.086 -0.006 -1.329) 1.716 6.096 ( 4.200 2.157 -2.471) 5.329 6.138 ( 0.109 1.050 -4.207) 4.337 6.207 ( 2.324 1.784 -5.651) 6.365 6.330 ( 2.880 1.985 -0.932) 3.620 6.451 ( 2.272 -3.776 -4.001) 5.952 6.647 ( 1.774 0.213 -3.232) 3.693 6.753 ( 8.122 -0.846 2.326) 8.491 6.954 ( 5.682 2.016 2.498) 6.526 7.116 ( 0.943 7.784 0.421) 7.852 7.227 ( 1.950 7.973 -0.343) 8.216 7.718 ( -0.658 -2.004 4.823) 5.265 7.821 ( -6.529 -1.973 5.177) 8.563 7.942 ( -2.211 -4.257 -0.777) 4.859 8.181 ( -4.466 -2.096 4.526) 6.695 8.216 ( -4.605 -5.708 -0.330) 7.342 8.325 ( -8.120 -3.350 1.125) 8.855 8.498 ( -1.969 -0.696 2.231) 3.056 8.652 ( -5.567 2.131 1.493) 6.145 8.848 ( 11.272 -2.467 1.530) 11.640 9.093 ( 0.060 2.838 0.330) 2.858 9.310 ( 0.284 -0.476 -2.808) 2.863 9.395 ( -2.725 1.641 -2.575) 4.092 ======================= Grid point 228 (61/75) ======================= q-point: (-0.22 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 6.678 -0.000 -1.046) 6.760 1.806 ( 8.379 -0.000 -0.971) 8.435 2.030 ( -3.149 0.000 -1.280) 3.399 2.280 ( 5.270 0.000 4.404) 6.868 2.371 ( -7.998 0.000 -2.480) 8.373 2.499 ( -1.862 0.000 3.954) 4.370 2.575 ( -2.254 -0.000 -2.658) 3.485 2.748 ( 1.276 0.000 4.855) 5.019 2.933 ( -4.661 0.000 7.925) 9.194 3.140 ( 5.020 0.000 5.166) 7.203 3.329 ( 3.486 -0.000 -4.598) 5.770 3.606 ( 4.959 -0.000 1.512) 5.184 4.063 ( -1.873 0.000 1.721) 2.544 4.509 ( -16.385 0.000 -0.936) 16.412 4.720 ( 1.980 0.000 1.857) 2.714 4.868 ( -2.955 -0.000 -5.268) 6.040 5.083 ( 6.218 -0.000 -4.188) 7.497 5.300 ( -1.505 -0.000 -5.438) 5.642 5.800 ( 1.179 -0.000 -0.280) 1.212 5.901 ( 0.625 -0.000 -4.184) 4.230 6.033 ( 2.765 -0.000 -7.132) 7.649 6.087 ( 4.505 -0.000 -4.619) 6.452 6.143 ( 2.032 -0.000 -6.478) 6.789 6.285 ( 1.384 -0.000 -3.860) 4.100 6.434 ( 1.641 0.000 2.200) 2.744 6.584 ( 2.901 -0.000 -4.875) 5.673 6.791 ( 6.768 -0.000 3.308) 7.533 7.002 ( 6.905 -0.000 1.306) 7.027 7.197 ( 1.282 0.000 1.235) 1.780 7.268 ( 2.259 -0.000 -0.417) 2.297 7.784 ( -1.828 0.000 5.512) 5.807 7.874 ( -3.812 0.000 2.578) 4.602 7.921 ( -7.020 0.000 4.522) 8.350 8.173 ( -6.383 0.000 2.413) 6.824 8.230 ( 0.649 0.000 3.512) 3.571 8.333 ( -11.258 0.000 3.353) 11.747 8.519 ( -1.863 0.000 1.103) 2.165 8.693 ( -4.240 0.000 2.062) 4.715 8.867 ( 11.230 -0.000 3.722) 11.831 9.112 ( 1.260 -0.000 -0.349) 1.307 9.257 ( -0.008 -0.000 -4.552) 4.552 9.367 ( -2.493 -0.000 -2.997) 3.899 ======================= Grid point 236 (62/75) ======================= q-point: ( 0.56 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( -0.088 -0.088 -4.131) 4.133 1.915 ( 1.979 1.979 0.355) 2.822 2.122 ( -1.451 -1.451 -1.459) 2.518 2.195 ( 0.662 0.662 1.664) 1.909 2.368 ( 0.289 0.289 2.529) 2.562 2.390 ( -2.065 -2.065 5.020) 5.807 2.596 ( -0.943 -0.943 -3.051) 3.330 2.638 ( 0.081 0.081 2.291) 2.294 2.886 ( -2.937 -2.937 0.378) 4.170 3.049 ( 0.042 0.042 8.964) 8.965 3.445 ( 3.463 3.463 -6.836) 8.409 3.591 ( 4.287 4.287 3.597) 7.049 4.233 ( -6.414 -6.414 0.148) 9.071 4.251 ( -6.367 -6.367 1.134) 9.075 4.802 ( 1.226 1.226 -1.013) 2.008 4.814 ( 0.087 0.087 -0.978) 0.986 5.276 ( 0.703 0.703 -4.064) 4.184 5.300 ( 0.287 0.287 -2.240) 2.277 5.830 ( 0.205 0.205 -3.603) 3.615 5.935 ( -2.012 -2.012 2.682) 3.911 6.117 ( 2.966 2.966 -2.705) 4.991 6.118 ( 1.628 1.628 -2.374) 3.307 6.225 ( 2.946 2.946 -7.328) 8.430 6.322 ( 2.029 2.029 0.552) 2.922 6.511 ( -0.257 -0.257 -7.580) 7.588 6.639 ( 0.094 0.094 0.122) 0.181 6.879 ( 4.099 4.099 -0.690) 5.837 6.941 ( 5.086 5.086 2.856) 7.739 7.108 ( 6.594 6.594 -0.144) 9.327 7.123 ( 6.199 6.199 1.062) 8.831 7.735 ( -1.509 -1.509 3.284) 3.916 7.790 ( -2.889 -2.889 5.922) 7.194 7.972 ( -5.766 -5.766 -2.932) 8.665 8.129 ( -3.885 -3.885 7.122) 8.995 8.242 ( -8.406 -8.406 -0.810) 11.915 8.286 ( -7.933 -7.933 2.099) 11.414 8.531 ( 0.107 0.107 0.711) 0.727 8.561 ( 0.580 0.580 2.887) 3.001 8.993 ( 2.665 2.665 -0.084) 3.769 9.029 ( 2.912 2.912 2.145) 4.644 9.332 ( -0.175 -0.175 -3.311) 3.320 9.346 ( -0.330 -0.330 -2.183) 2.233 ======================= Grid point 238 (63/75) ======================= q-point: (-0.33 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 1.555 -0.518 -5.818) 6.045 1.891 ( 1.435 -1.139 -5.814) 6.096 2.054 ( 2.714 -5.337 1.159) 6.098 2.214 ( -9.777 2.095 -1.180) 10.069 2.386 ( 5.013 -1.434 1.849) 5.532 2.470 ( -2.038 0.839 4.750) 5.237 2.551 ( -1.451 -0.565 -1.481) 2.149 2.739 ( 1.440 3.395 8.071) 8.873 2.900 ( -3.365 -3.128 8.419) 9.591 3.167 ( 0.653 0.578 6.847) 6.902 3.379 ( 4.433 1.787 -8.153) 9.451 3.673 ( 5.841 2.463 1.323) 6.476 4.094 ( -0.877 -8.427 1.629) 8.628 4.271 ( -15.975 0.817 -0.024) 15.996 4.760 ( 1.604 -1.348 -1.892) 2.823 4.822 ( -1.067 1.997 -2.621) 3.464 5.173 ( 3.296 -2.914 -5.846) 7.317 5.258 ( -3.676 0.606 -6.023) 7.082 5.805 ( 1.369 1.334 -1.777) 2.610 5.907 ( -1.991 -2.191 -2.204) 3.691 6.060 ( -0.045 -0.865 -6.718) 6.774 6.114 ( 2.238 1.218 -2.723) 3.729 6.188 ( 5.820 3.773 -4.991) 8.545 6.294 ( -0.206 -0.356 -5.488) 5.504 6.465 ( 3.126 0.739 1.550) 3.567 6.613 ( 0.894 0.007 -4.208) 4.302 6.907 ( 10.429 0.698 1.706) 10.590 7.083 ( 5.970 7.680 1.827) 9.898 7.158 ( 6.526 4.424 -0.107) 7.885 7.258 ( 2.749 8.318 -0.175) 8.763 7.781 ( -0.741 -3.076 4.651) 5.625 7.824 ( -4.377 -1.167 4.886) 6.663 7.878 ( -5.758 -5.149 1.394) 7.849 8.124 ( -9.234 -8.497 2.686) 12.833 8.173 ( -10.611 -2.390 4.256) 11.680 8.244 ( -5.106 -4.530 5.118) 8.532 8.532 ( 1.804 -0.722 0.609) 2.036 8.638 ( -0.712 2.838 2.769) 4.029 9.007 ( 7.305 -0.479 2.409) 7.707 9.109 ( 1.144 2.869 1.399) 3.391 9.265 ( 0.692 -1.073 -4.473) 4.652 9.319 ( -2.628 1.394 -3.012) 4.233 ======================= Grid point 239 (64/75) ======================= q-point: (-0.22 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( -0.397 -0.000 -7.529) 7.540 1.749 ( -3.434 -0.000 -11.354) 11.862 2.042 ( -1.050 0.000 1.451) 1.791 2.208 ( -5.271 0.000 -1.374) 5.447 2.404 ( 4.288 0.000 2.905) 5.179 2.521 ( -0.759 0.000 1.408) 1.599 2.553 ( -2.665 0.000 2.549) 3.688 2.879 ( 5.320 0.000 7.706) 9.364 3.030 ( -2.189 0.000 12.373) 12.565 3.216 ( 1.491 -0.000 -1.941) 2.448 3.281 ( 1.403 -0.000 -6.251) 6.406 3.692 ( 5.983 -0.000 -0.856) 6.044 4.064 ( -2.818 0.000 1.894) 3.396 4.264 ( -15.975 0.000 -1.238) 16.023 4.728 ( -1.003 -0.000 -1.176) 1.546 4.806 ( 1.795 -0.000 -1.313) 2.224 5.073 ( 2.039 -0.000 -5.371) 5.745 5.170 ( -4.499 -0.000 -6.761) 8.121 5.796 ( 1.250 -0.000 -2.315) 2.631 5.842 ( -0.781 -0.000 -3.748) 3.828 5.958 ( 0.264 -0.000 -6.463) 6.469 6.063 ( -0.275 -0.000 -5.149) 5.157 6.159 ( 8.488 -0.000 -2.047) 8.731 6.254 ( -0.123 -0.000 -0.681) 0.692 6.512 ( 3.802 0.000 2.653) 4.636 6.538 ( 0.648 -0.000 -5.336) 5.375 6.940 ( 10.782 -0.000 1.909) 10.949 7.111 ( 10.122 -0.000 -2.922) 10.535 7.235 ( 1.975 0.000 1.568) 2.522 7.322 ( 4.261 -0.000 1.160) 4.416 7.777 ( -4.362 0.000 -1.589) 4.643 7.826 ( -7.053 0.000 4.450) 8.339 7.949 ( -1.894 0.000 7.002) 7.254 8.104 ( -9.101 0.000 3.066) 9.604 8.202 ( -12.745 0.000 3.788) 13.296 8.296 ( -2.910 0.000 6.439) 7.066 8.522 ( 1.228 -0.000 -1.276) 1.771 8.690 ( 0.104 0.000 1.686) 1.689 9.047 ( 7.222 -0.000 2.929) 7.793 9.136 ( 3.295 -0.000 0.007) 3.295 9.192 ( 0.168 -0.000 -4.366) 4.369 9.308 ( -2.959 0.000 -0.089) 2.960 ======================= Grid point 247 (65/75) ======================= q-point: (-0.33 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 0.251 0.251 -10.465) 10.471 1.739 ( -3.424 -3.424 -11.961) 12.904 2.015 ( -6.306 -6.306 -4.218) 9.866 2.184 ( 1.904 1.904 4.826) 5.527 2.442 ( 1.801 1.801 1.095) 2.773 2.504 ( -0.361 -0.361 3.053) 3.095 2.536 ( -1.924 -1.924 1.807) 3.266 2.920 ( 4.255 4.255 10.220) 11.860 3.017 ( -1.409 -1.409 12.615) 12.771 3.206 ( -1.497 -1.497 -0.729) 2.240 3.311 ( 2.878 2.878 -10.119) 10.907 3.742 ( 4.035 4.035 -1.528) 5.907 4.082 ( -5.647 -5.647 0.765) 8.022 4.102 ( -5.851 -5.851 0.344) 8.282 4.720 ( -0.371 -0.371 -0.988) 1.119 4.821 ( 1.443 1.443 -0.782) 2.185 5.102 ( -0.836 -0.836 -6.652) 6.756 5.123 ( -2.088 -2.088 -6.869) 7.477 5.795 ( 1.716 1.716 -2.577) 3.540 5.846 ( -1.418 -1.418 -3.105) 3.696 5.959 ( -0.782 -0.782 -6.628) 6.720 6.064 ( -0.289 -0.289 -5.634) 5.649 6.215 ( 3.299 3.299 -1.117) 4.797 6.251 ( 0.431 0.431 -0.644) 0.886 6.542 ( -0.119 -0.119 -7.750) 7.752 6.543 ( 1.702 1.702 4.272) 4.904 7.068 ( 8.696 8.696 0.896) 12.331 7.164 ( 5.122 5.122 1.277) 7.356 7.266 ( 6.706 6.706 -1.715) 9.637 7.298 ( 5.665 5.665 0.418) 8.023 7.762 ( -4.753 -4.753 -2.807) 7.285 7.794 ( -8.021 -8.021 6.198) 12.927 7.913 ( 1.589 1.589 6.309) 6.697 8.065 ( -7.740 -7.740 1.760) 11.087 8.077 ( -8.114 -8.114 6.462) 13.169 8.278 ( -3.213 -3.213 6.522) 7.949 8.536 ( -0.054 -0.054 -1.576) 1.578 8.692 ( 2.615 2.615 2.034) 4.220 9.097 ( 2.771 2.771 1.502) 4.196 9.154 ( 2.384 2.384 -0.954) 3.504 9.233 ( 0.023 0.023 -0.219) 0.221 9.250 ( -1.622 -1.622 -1.206) 2.592 ======================= Grid point 248 (66/75) ======================= q-point: (-0.22 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -2.888 -0.000 -14.418) 14.705 1.511 ( -3.636 -0.000 -15.535) 15.954 1.913 ( -7.455 0.000 -4.345) 8.629 2.255 ( 2.272 0.000 3.828) 4.451 2.503 ( 2.496 0.000 5.521) 6.059 2.537 ( -0.636 0.000 2.431) 2.513 2.547 ( -1.948 0.000 1.818) 2.664 3.013 ( 4.819 -0.000 -5.766) 7.515 3.110 ( 2.429 -0.000 -15.952) 16.135 3.174 ( -0.608 0.000 10.742) 10.759 3.221 ( -3.930 0.000 3.446) 5.227 3.727 ( 3.970 -0.000 -4.707) 6.157 4.044 ( -2.346 0.000 2.135) 3.172 4.089 ( -8.685 0.000 1.488) 8.812 4.759 ( 0.924 0.000 6.389) 6.456 4.815 ( 1.272 -0.000 -1.670) 2.099 5.008 ( -0.877 -0.000 -4.645) 4.728 5.026 ( -3.583 -0.000 -5.477) 6.545 5.784 ( 1.240 -0.000 -1.649) 2.063 5.795 ( -0.368 -0.000 -1.563) 1.605 5.871 ( -1.009 -0.000 -5.478) 5.570 5.997 ( -0.492 -0.000 -3.107) 3.146 6.235 ( 4.144 -0.000 -0.101) 4.145 6.260 ( 0.601 0.000 0.828) 1.023 6.410 ( -2.626 -0.000 -9.828) 10.173 6.618 ( 2.027 0.000 5.209) 5.589 7.138 ( 13.450 -0.000 0.959) 13.484 7.198 ( 7.672 -0.000 -2.070) 7.946 7.304 ( 6.646 -0.000 0.986) 6.719 7.389 ( 3.224 -0.000 0.596) 3.279 7.637 ( -8.121 -0.000 -5.248) 9.669 7.855 ( -2.402 0.000 9.508) 9.807 8.008 ( -1.500 0.000 3.493) 3.801 8.012 ( -6.771 0.000 0.093) 6.772 8.091 ( -12.324 0.000 4.691) 13.187 8.334 ( -2.891 0.000 5.368) 6.097 8.497 ( 0.146 -0.000 -3.911) 3.914 8.736 ( 2.906 -0.000 1.383) 3.218 9.113 ( 3.009 -0.000 -1.817) 3.515 9.134 ( 0.829 -0.000 -3.476) 3.573 9.234 ( 3.071 0.000 4.103) 5.124 9.291 ( -2.654 0.000 3.760) 4.602 ======================= Grid point 257 (67/75) ======================= q-point: (-0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 0.000 -0.000 -18.991) 18.991 1.247 ( 0.000 -0.000 -18.991) 18.991 1.783 ( 0.000 -0.000 -7.803) 7.803 2.324 ( -0.000 0.000 4.647) 4.647 2.552 ( -0.000 0.000 1.118) 1.118 2.552 ( -0.000 0.000 1.118) 1.118 2.627 ( -0.000 0.000 8.233) 8.233 2.733 ( 0.000 -0.000 -28.805) 28.805 2.977 ( 0.000 -0.000 -10.114) 10.114 3.287 ( -0.000 0.000 6.175) 6.175 3.287 ( -0.000 0.000 6.175) 6.175 3.668 ( 0.000 -0.000 -6.635) 6.635 4.075 ( -0.000 0.000 3.757) 3.757 4.075 ( -0.000 0.000 3.757) 3.757 4.782 ( 0.000 -0.000 -4.308) 4.308 4.896 ( -0.000 0.000 11.130) 11.130 4.947 ( 0.000 -0.000 -2.183) 2.183 4.947 ( 0.000 -0.000 -2.183) 2.183 5.791 ( 0.000 -0.000 -4.622) 4.622 5.794 ( -0.000 0.000 1.625) 1.625 5.794 ( -0.000 0.000 1.625) 1.625 5.974 ( -0.000 0.000 0.108) 0.108 6.213 ( 0.000 -0.000 -12.886) 12.886 6.285 ( -0.000 0.000 1.548) 1.548 6.285 ( -0.000 0.000 1.548) 1.548 6.709 ( -0.000 0.000 6.340) 6.340 7.243 ( -0.000 0.000 0.025) 0.025 7.243 ( -0.000 0.000 0.025) 0.025 7.423 ( -0.000 0.000 0.762) 0.762 7.423 ( -0.000 0.000 0.762) 0.762 7.454 ( 0.000 -0.000 -6.568) 6.568 7.959 ( 0.000 -0.000 -0.011) 0.011 7.988 ( 0.000 -0.000 -3.607) 3.607 7.988 ( 0.000 -0.000 -3.607) 3.607 8.034 ( -0.000 0.000 15.916) 15.916 8.377 ( -0.000 0.000 3.893) 3.893 8.431 ( 0.000 -0.000 -5.509) 5.509 8.781 ( -0.000 0.000 1.720) 1.720 9.109 ( 0.000 -0.000 -1.286) 1.286 9.109 ( 0.000 -0.000 -1.286) 1.286 9.299 ( -0.000 0.000 3.392) 3.392 9.341 ( -0.000 0.000 4.372) 4.372 ======================= Grid point 314 (68/75) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 13.282 -0.000 0.000) 13.282 1.896 ( 16.024 -0.000 0.000) 16.024 1.952 ( -0.620 0.000 -0.000) 0.620 2.259 ( -2.116 0.000 -0.000) 2.116 2.322 ( -4.862 0.000 -0.000) 4.862 2.487 ( -5.986 0.000 -0.000) 5.986 2.643 ( -1.913 0.000 -0.000) 1.913 2.672 ( -3.726 0.000 -0.000) 3.726 2.896 ( -1.006 0.000 -0.000) 1.006 2.948 ( -0.805 0.000 -0.000) 0.805 3.441 ( 12.963 -0.000 0.000) 12.963 3.557 ( 1.299 -0.000 0.000) 1.299 4.043 ( -3.415 0.000 -0.000) 3.415 4.522 ( -17.600 0.000 -0.000) 17.600 4.687 ( 6.204 -0.000 0.000) 6.204 4.943 ( -4.129 0.000 -0.000) 4.129 5.144 ( 8.844 -0.000 0.000) 8.844 5.389 ( -0.159 0.000 -0.000) 0.159 5.783 ( 1.072 -0.000 0.000) 1.072 5.970 ( -3.191 0.000 -0.000) 3.191 6.134 ( 3.761 -0.000 0.000) 3.761 6.192 ( 2.727 -0.000 0.000) 2.727 6.236 ( -1.468 0.000 -0.000) 1.468 6.377 ( 8.975 -0.000 0.000) 8.975 6.430 ( -0.268 0.000 -0.000) 0.268 6.683 ( -0.060 0.000 -0.000) 0.060 6.722 ( 10.077 -0.000 0.000) 10.077 6.947 ( 6.373 -0.000 0.000) 6.373 7.174 ( 1.813 -0.000 0.000) 1.813 7.289 ( 1.840 -0.000 0.000) 1.840 7.665 ( 0.251 -0.000 0.000) 0.251 7.768 ( -7.690 0.000 -0.000) 7.690 7.918 ( -1.315 0.000 -0.000) 1.315 8.121 ( -5.648 0.000 -0.000) 5.648 8.192 ( -6.501 0.000 -0.000) 6.501 8.292 ( -8.332 0.000 -0.000) 8.332 8.478 ( -1.505 0.000 -0.000) 1.505 8.657 ( -5.397 0.000 -0.000) 5.397 8.819 ( 12.058 -0.000 0.000) 12.058 9.111 ( 0.076 -0.000 0.000) 0.076 9.326 ( -0.092 0.000 -0.000) 0.092 9.424 ( -3.192 0.000 -0.000) 3.192 ======================= Grid point 323 (69/75) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 8.412 -1.516 0.000) 8.547 1.940 ( 0.304 2.290 -0.000) 2.311 2.092 ( 8.841 -3.527 0.000) 9.519 2.224 ( -4.705 2.078 -0.000) 5.143 2.279 ( -0.929 -3.851 0.000) 3.962 2.378 ( -7.726 1.659 -0.000) 7.902 2.614 ( -1.098 -0.508 -0.000) 1.209 2.633 ( -0.630 2.054 -0.000) 2.149 2.895 ( -1.695 -3.150 0.000) 3.577 2.926 ( -2.734 -0.346 -0.000) 2.755 3.569 ( 7.908 3.216 0.000) 8.537 3.589 ( 4.603 2.663 0.000) 5.318 4.071 ( -0.232 -9.291 0.000) 9.294 4.269 ( -16.243 2.077 -0.000) 16.375 4.779 ( 4.832 -2.108 0.000) 5.272 4.870 ( -3.077 3.239 -0.000) 4.467 5.265 ( 5.278 -3.007 0.000) 6.075 5.355 ( -2.807 1.961 -0.000) 3.424 5.827 ( 1.473 -3.523 0.000) 3.818 5.904 ( -4.730 1.141 -0.000) 4.865 6.161 ( 2.770 1.415 0.000) 3.110 6.185 ( 1.214 3.457 -0.000) 3.664 6.283 ( 4.035 -2.160 0.000) 4.577 6.361 ( 0.183 5.089 -0.000) 5.092 6.538 ( 4.013 -5.283 0.000) 6.634 6.641 ( -3.647 2.073 -0.000) 4.195 6.890 ( 12.978 -0.780 0.000) 13.002 7.033 ( 6.718 8.166 -0.000) 10.574 7.153 ( 6.318 3.957 0.000) 7.455 7.259 ( 2.497 9.557 -0.000) 9.878 7.687 ( 0.294 -2.611 0.000) 2.628 7.714 ( -2.504 -1.308 -0.000) 2.825 7.926 ( -3.292 -6.683 0.000) 7.450 8.032 ( -10.780 -0.069 -0.000) 10.780 8.116 ( -7.988 -9.369 0.000) 12.312 8.184 ( -11.743 -4.636 -0.000) 12.625 8.511 ( 4.308 -0.577 0.000) 4.346 8.585 ( -2.579 2.963 -0.000) 3.928 8.978 ( 8.742 -1.588 0.000) 8.885 9.081 ( -1.018 3.759 -0.000) 3.895 9.334 ( 0.458 -1.320 0.000) 1.397 9.374 ( -2.759 1.020 -0.000) 2.942 ======================= Grid point 324 (70/75) ======================= q-point: (-0.33 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 6.920 -0.000 -3.438) 7.726 1.939 ( 6.415 -0.000 -1.812) 6.666 2.038 ( 0.521 -0.000 -3.804) 3.839 2.230 ( -4.675 0.000 0.914) 4.763 2.316 ( 0.062 0.000 5.732) 5.733 2.407 ( -4.689 0.000 3.083) 5.612 2.593 ( -0.819 -0.000 -2.872) 2.987 2.689 ( -0.001 0.000 4.889) 4.889 2.806 ( -4.650 0.000 -1.259) 4.817 3.045 ( -0.822 0.000 10.687) 10.718 3.508 ( 6.832 -0.000 -7.895) 10.441 3.661 ( 7.562 -0.000 3.218) 8.219 4.013 ( -2.156 0.000 1.246) 2.490 4.283 ( -16.743 0.000 -0.298) 16.746 4.762 ( 4.277 -0.000 -0.343) 4.291 4.878 ( -3.013 -0.000 -2.302) 3.792 5.217 ( 4.980 -0.000 -3.639) 6.168 5.337 ( -2.958 -0.000 -4.245) 5.174 5.810 ( 1.466 0.000 0.948) 1.746 5.910 ( -3.941 0.000 -0.584) 3.984 6.138 ( -0.568 -0.000 -4.579) 4.614 6.178 ( 4.118 -0.000 -4.550) 6.137 6.262 ( 3.704 -0.000 -1.005) 3.838 6.374 ( -1.247 -0.000 -5.682) 5.817 6.460 ( 4.923 -0.000 -1.655) 5.194 6.652 ( -1.223 -0.000 -1.170) 1.692 6.889 ( 13.134 -0.000 0.892) 13.165 7.107 ( 12.760 -0.000 2.197) 12.948 7.201 ( 1.236 0.000 0.803) 1.474 7.321 ( 3.807 -0.000 -0.791) 3.888 7.701 ( -0.019 0.000 4.493) 4.493 7.749 ( -2.019 0.000 5.892) 6.228 7.834 ( -7.005 0.000 -3.621) 7.886 8.045 ( -9.633 0.000 -0.077) 9.634 8.087 ( -10.955 0.000 6.065) 12.522 8.161 ( -9.694 0.000 1.905) 9.880 8.516 ( 3.376 -0.000 0.992) 3.519 8.622 ( -1.633 0.000 2.257) 2.785 8.974 ( 8.930 -0.000 1.296) 9.023 9.113 ( -0.070 0.000 0.963) 0.965 9.306 ( 0.047 -0.000 -2.687) 2.687 9.366 ( -3.003 -0.000 -2.208) 3.727 ======================= Grid point 332 (71/75) ======================= q-point: (-0.44 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 2.971 2.971 -5.949) 7.283 1.988 ( 2.826 2.826 -2.409) 4.666 2.077 ( -1.248 -1.248 -2.357) 2.945 2.142 ( -4.302 -4.302 -5.108) 7.944 2.345 ( -1.069 -1.069 8.760) 8.890 2.360 ( -1.207 -1.207 6.911) 7.119 2.601 ( 1.578 1.578 -4.118) 4.684 2.663 ( 1.573 1.573 4.871) 5.355 2.787 ( -4.088 -4.088 -0.671) 5.820 3.035 ( -0.917 -0.917 11.508) 11.581 3.559 ( 4.527 4.527 -8.173) 10.382 3.718 ( 4.938 4.938 3.296) 7.722 4.069 ( -5.459 -5.459 -0.179) 7.723 4.087 ( -5.733 -5.733 0.838) 8.151 4.813 ( -0.107 -0.107 -2.718) 2.722 4.834 ( 0.993 0.993 -0.304) 1.436 5.279 ( -0.113 -0.113 -4.743) 4.746 5.288 ( -0.671 -0.671 -4.035) 4.145 5.835 ( 0.127 0.127 -0.420) 0.457 5.867 ( -2.174 -2.174 1.696) 3.511 6.132 ( -0.212 -0.212 -5.471) 5.479 6.201 ( 2.134 2.134 -2.377) 3.842 6.309 ( 2.530 2.530 -4.468) 5.724 6.340 ( 0.004 0.004 -2.059) 2.059 6.510 ( 0.046 0.046 -4.334) 4.335 6.635 ( -0.282 -0.282 1.639) 1.687 7.053 ( 8.268 8.268 -1.103) 11.745 7.113 ( 6.589 6.589 2.434) 9.630 7.290 ( 5.876 5.876 0.303) 8.316 7.290 ( 6.268 6.268 0.248) 8.867 7.719 ( -2.874 -2.874 1.383) 4.293 7.726 ( 0.785 0.785 5.020) 5.141 7.802 ( -5.925 -5.925 -2.017) 8.618 7.965 ( -8.226 -8.226 5.933) 13.060 7.987 ( -9.011 -9.011 -1.827) 12.874 8.094 ( -5.046 -5.046 5.910) 9.265 8.550 ( 0.853 0.853 -0.470) 1.294 8.605 ( 1.812 1.812 3.582) 4.405 9.055 ( 1.851 1.851 -0.019) 2.618 9.097 ( 2.007 2.007 2.584) 3.839 9.321 ( -0.566 -0.566 -2.751) 2.865 9.327 ( -0.920 -0.920 -2.242) 2.592 ======================= Grid point 333 (72/75) ======================= q-point: (-0.33 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 4.139 -0.000 -8.517) 9.470 1.874 ( -1.286 -0.000 -11.572) 11.644 2.017 ( -5.105 -0.000 -3.470) 6.172 2.136 ( -1.031 0.000 4.209) 4.333 2.427 ( 1.908 0.000 4.088) 4.512 2.449 ( -1.676 0.000 6.126) 6.351 2.532 ( -0.451 -0.000 -5.100) 5.120 2.800 ( 2.017 0.000 10.385) 10.579 2.830 ( -2.127 0.000 11.394) 11.591 3.161 ( -1.115 0.000 6.725) 6.817 3.471 ( 5.185 -0.000 -9.575) 10.889 3.783 ( 6.533 -0.000 0.473) 6.550 4.003 ( -2.424 0.000 1.244) 2.725 4.080 ( -11.967 0.000 -0.150) 11.968 4.757 ( -0.384 -0.000 -4.200) 4.218 4.840 ( 1.053 -0.000 -0.527) 1.177 5.184 ( 1.390 -0.000 -6.901) 7.040 5.214 ( -2.952 -0.000 -7.113) 7.701 5.835 ( 1.292 -0.000 -0.497) 1.384 5.859 ( -1.961 0.000 -1.048) 2.224 6.043 ( -0.936 -0.000 -6.693) 6.759 6.150 ( 1.217 -0.000 -6.389) 6.503 6.269 ( 2.370 -0.000 -3.616) 4.323 6.284 ( -0.063 -0.000 -4.251) 4.251 6.505 ( 1.612 0.000 2.450) 2.933 6.625 ( 0.693 -0.000 -3.531) 3.599 7.095 ( 14.442 -0.000 1.311) 14.501 7.219 ( 0.852 -0.000 0.463) 0.969 7.303 ( 11.479 -0.000 0.179) 11.480 7.371 ( 3.966 -0.000 0.178) 3.970 7.664 ( -10.272 0.000 0.615) 10.290 7.762 ( -0.482 -0.000 -1.166) 1.262 7.840 ( 0.691 0.000 7.751) 7.782 7.923 ( -9.103 0.000 4.244) 10.044 7.972 ( -12.161 0.000 4.131) 12.843 8.158 ( -3.724 0.000 7.400) 8.284 8.548 ( 0.836 -0.000 -0.468) 0.958 8.673 ( 1.903 0.000 3.626) 4.096 9.082 ( 3.488 0.000 2.521) 4.304 9.153 ( 2.150 0.000 2.822) 3.547 9.259 ( 0.287 -0.000 -4.483) 4.492 9.286 ( -3.089 -0.000 -3.366) 4.568 ======================= Grid point 342 (73/75) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 0.000 -0.000 -13.857) 13.857 1.689 ( 0.000 -0.000 -13.857) 13.857 1.907 ( 0.000 -0.000 -3.032) 3.032 2.218 ( -0.000 0.000 4.775) 4.775 2.476 ( 0.000 -0.000 -0.325) 0.325 2.496 ( -0.000 0.000 3.340) 3.340 2.496 ( -0.000 0.000 3.340) 3.340 2.996 ( -0.000 0.000 13.895) 13.895 2.996 ( -0.000 0.000 13.895) 13.895 3.166 ( 0.000 -0.000 -4.251) 4.251 3.365 ( 0.000 -0.000 -12.653) 12.653 3.822 ( 0.000 -0.000 -3.235) 3.235 3.996 ( -0.000 0.000 1.553) 1.553 3.996 ( -0.000 0.000 1.553) 1.553 4.715 ( 0.000 -0.000 -0.043) 0.043 4.844 ( 0.000 -0.000 -0.774) 0.774 5.090 ( 0.000 -0.000 -7.445) 7.445 5.090 ( 0.000 -0.000 -7.445) 7.445 5.823 ( 0.000 -0.000 -2.457) 2.457 5.823 ( 0.000 -0.000 -2.457) 2.457 5.946 ( 0.000 -0.000 -6.503) 6.503 6.060 ( 0.000 -0.000 -6.489) 6.489 6.257 ( 0.000 -0.000 -0.442) 0.442 6.257 ( 0.000 -0.000 -0.442) 0.442 6.542 ( 0.000 -0.000 -9.553) 9.553 6.565 ( -0.000 0.000 4.459) 4.459 7.232 ( -0.000 0.000 0.633) 0.633 7.232 ( -0.000 0.000 0.633) 0.633 7.407 ( -0.000 0.000 0.417) 0.417 7.407 ( -0.000 0.000 0.417) 0.417 7.598 ( -0.000 0.000 1.081) 1.081 7.701 ( -0.000 0.000 1.502) 1.502 7.920 ( -0.000 0.000 2.922) 2.922 7.953 ( -0.000 0.000 5.906) 5.906 7.953 ( -0.000 0.000 5.906) 5.906 8.229 ( -0.000 0.000 6.838) 6.838 8.536 ( 0.000 -0.000 -1.955) 1.955 8.732 ( -0.000 0.000 2.525) 2.525 9.164 ( -0.000 0.000 5.317) 5.317 9.197 ( 0.000 -0.000 -4.758) 4.758 9.197 ( 0.000 -0.000 -4.758) 4.758 9.223 ( -0.000 0.000 4.111) 4.111 ======================= Grid point 414 (74/75) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 6.750 -0.000 0.000) 6.750 1.990 ( 3.306 -0.000 0.000) 3.306 2.139 ( 2.074 -0.000 0.000) 2.074 2.185 ( -4.437 0.000 -0.000) 4.437 2.219 ( -0.750 0.000 -0.000) 0.750 2.277 ( -7.650 0.000 -0.000) 7.650 2.625 ( 2.854 -0.000 0.000) 2.854 2.653 ( 0.058 -0.000 0.000) 0.058 2.844 ( -1.236 0.000 -0.000) 1.236 2.872 ( -4.195 0.000 -0.000) 4.195 3.681 ( 6.921 -0.000 0.000) 6.921 3.710 ( 5.336 -0.000 0.000) 5.336 3.983 ( -0.896 0.000 -0.000) 0.896 4.082 ( -12.722 0.000 -0.000) 12.722 4.820 ( 3.095 -0.000 0.000) 3.095 4.856 ( -2.053 0.000 -0.000) 2.053 5.296 ( 2.465 -0.000 0.000) 2.465 5.330 ( -2.414 0.000 -0.000) 2.414 5.819 ( 0.977 -0.000 0.000) 0.977 5.851 ( -3.605 0.000 -0.000) 3.605 6.191 ( 1.205 -0.000 0.000) 1.205 6.208 ( -1.096 0.000 -0.000) 1.096 6.335 ( 5.439 -0.000 0.000) 5.439 6.390 ( -1.506 0.000 -0.000) 1.506 6.549 ( 3.050 -0.000 0.000) 3.050 6.601 ( -3.916 0.000 -0.000) 3.916 7.086 ( 14.587 -0.000 0.000) 14.587 7.207 ( 0.448 -0.000 0.000) 0.448 7.282 ( 13.973 -0.000 0.000) 13.973 7.378 ( 3.419 -0.000 0.000) 3.419 7.678 ( 1.763 -0.000 0.000) 1.763 7.706 ( 0.704 -0.000 0.000) 0.704 7.780 ( -7.922 0.000 -0.000) 7.922 7.839 ( -14.353 0.000 -0.000) 14.353 7.959 ( -5.089 0.000 -0.000) 5.089 7.993 ( -9.833 0.000 -0.000) 9.833 8.563 ( 3.280 -0.000 0.000) 3.280 8.589 ( -0.473 0.000 -0.000) 0.473 9.062 ( 4.824 -0.000 0.000) 4.824 9.098 ( -0.471 0.000 -0.000) 0.471 9.327 ( 0.212 -0.000 0.000) 0.212 9.345 ( -2.216 0.000 -0.000) 2.216 ======================= Grid point 424 (75/75) ======================= q-point: (-0.44 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 0.000 -0.000 -2.756) 2.756 2.022 ( 0.000 -0.000 -11.330) 11.330 2.022 ( 0.000 -0.000 -11.330) 11.330 2.075 ( -0.000 0.000 4.598) 4.598 2.331 ( -0.000 0.000 9.506) 9.506 2.331 ( -0.000 0.000 9.506) 9.506 2.662 ( 0.000 -0.000 -11.661) 11.661 2.692 ( -0.000 0.000 5.882) 5.882 2.692 ( -0.000 0.000 5.882) 5.882 3.017 ( -0.000 0.000 12.547) 12.547 3.639 ( 0.000 -0.000 -8.910) 8.910 3.817 ( -0.000 0.000 3.623) 3.623 3.978 ( -0.000 0.000 0.129) 0.129 3.978 ( -0.000 0.000 0.129) 0.129 4.811 ( 0.000 -0.000 -3.472) 3.472 4.849 ( -0.000 0.000 0.155) 0.155 5.278 ( 0.000 -0.000 -4.836) 4.836 5.278 ( 0.000 -0.000 -4.836) 4.836 5.836 ( -0.000 0.000 1.224) 1.224 5.836 ( -0.000 0.000 1.224) 1.224 6.125 ( 0.000 -0.000 -6.313) 6.313 6.223 ( 0.000 -0.000 -1.628) 1.628 6.345 ( 0.000 -0.000 -4.317) 4.317 6.345 ( 0.000 -0.000 -4.317) 4.317 6.509 ( 0.000 -0.000 -2.389) 2.389 6.630 ( -0.000 0.000 2.888) 2.888 7.214 ( -0.000 0.000 0.595) 0.595 7.214 ( -0.000 0.000 0.595) 0.595 7.403 ( 0.000 -0.000 -0.099) 0.099 7.403 ( 0.000 -0.000 -0.099) 0.099 7.604 ( 0.000 -0.000 -5.917) 5.917 7.756 ( -0.000 0.000 5.972) 5.972 7.756 ( -0.000 0.000 5.972) 5.972 7.797 ( -0.000 0.000 6.303) 6.303 7.833 ( 0.000 -0.000 -6.088) 6.088 8.021 ( -0.000 0.000 7.912) 7.912 8.563 ( 0.000 -0.000 -1.003) 1.003 8.633 ( -0.000 0.000 4.080) 4.080 9.083 ( -0.000 0.000 0.221) 0.221 9.127 ( -0.000 0.000 2.877) 2.877 9.310 ( 0.000 -0.000 -2.632) 2.632 9.310 ( 0.000 -0.000 -2.632) 2.632 =================== 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 3/30618 10.0 818.871 818.871 794.972 0.000 -0.000 -0.000 3/30618 20.0 115.492 115.492 93.463 0.000 -0.000 -0.000 3/30618 30.0 47.855 47.855 38.042 0.000 -0.000 -0.000 3/30618 40.0 26.749 26.749 21.630 0.000 -0.000 -0.000 3/30618 50.0 17.353 17.353 14.251 0.000 -0.000 -0.000 3/30618 60.0 12.376 12.376 10.267 0.000 -0.000 -0.000 3/30618 70.0 9.439 9.439 7.875 0.000 -0.000 -0.000 3/30618 80.0 7.564 7.564 6.328 0.000 -0.000 -0.000 3/30618 90.0 6.289 6.289 5.268 0.000 -0.000 -0.000 3/30618 100.0 5.379 5.379 4.506 0.000 -0.000 -0.000 3/30618 110.0 4.700 4.700 3.936 0.000 -0.000 -0.000 3/30618 120.0 4.178 4.178 3.495 0.000 -0.000 -0.000 3/30618 130.0 3.763 3.763 3.145 0.000 -0.000 -0.000 3/30618 140.0 3.426 3.426 2.861 0.000 -0.000 -0.000 3/30618 150.0 3.147 3.147 2.626 0.000 -0.000 -0.000 3/30618 160.0 2.912 2.912 2.427 0.000 -0.000 -0.000 3/30618 170.0 2.712 2.712 2.258 0.000 -0.000 -0.000 3/30618 180.0 2.538 2.538 2.112 0.000 -0.000 -0.000 3/30618 190.0 2.386 2.386 1.984 0.000 -0.000 -0.000 3/30618 200.0 2.252 2.252 1.871 0.000 -0.000 -0.000 3/30618 210.0 2.133 2.133 1.771 0.000 -0.000 -0.000 3/30618 220.0 2.027 2.027 1.682 0.000 -0.000 -0.000 3/30618 230.0 1.930 1.930 1.601 0.000 -0.000 -0.000 3/30618 240.0 1.843 1.843 1.528 0.000 -0.000 -0.000 3/30618 250.0 1.764 1.764 1.462 0.000 -0.000 -0.000 3/30618 260.0 1.691 1.691 1.401 0.000 -0.000 -0.000 3/30618 270.0 1.625 1.625 1.346 0.000 -0.000 -0.000 3/30618 280.0 1.563 1.563 1.294 0.000 -0.000 -0.000 3/30618 290.0 1.506 1.506 1.247 0.000 -0.000 -0.000 3/30618 300.0 1.454 1.454 1.203 0.000 -0.000 -0.000 3/30618 310.0 1.404 1.404 1.162 0.000 -0.000 -0.000 3/30618 320.0 1.359 1.359 1.124 0.000 -0.000 -0.000 3/30618 330.0 1.316 1.316 1.088 0.000 -0.000 -0.000 3/30618 340.0 1.276 1.276 1.055 0.000 -0.000 -0.000 3/30618 350.0 1.238 1.238 1.023 0.000 -0.000 -0.000 3/30618 360.0 1.202 1.202 0.994 0.000 -0.000 -0.000 3/30618 370.0 1.169 1.169 0.966 0.000 -0.000 -0.000 3/30618 380.0 1.137 1.137 0.939 0.000 -0.000 -0.000 3/30618 390.0 1.107 1.107 0.914 0.000 -0.000 -0.000 3/30618 400.0 1.079 1.079 0.891 0.000 -0.000 -0.000 3/30618 410.0 1.052 1.052 0.869 0.000 -0.000 -0.000 3/30618 420.0 1.026 1.026 0.847 0.000 -0.000 -0.000 3/30618 430.0 1.001 1.001 0.827 0.000 -0.000 -0.000 3/30618 440.0 0.978 0.978 0.808 0.000 -0.000 -0.000 3/30618 450.0 0.956 0.956 0.789 0.000 -0.000 -0.000 3/30618 460.0 0.935 0.935 0.772 0.000 -0.000 -0.000 3/30618 470.0 0.915 0.915 0.755 0.000 -0.000 -0.000 3/30618 480.0 0.895 0.895 0.739 0.000 -0.000 -0.000 3/30618 490.0 0.877 0.877 0.723 0.000 -0.000 -0.000 3/30618 500.0 0.859 0.859 0.709 0.000 -0.000 -0.000 3/30618 510.0 0.842 0.842 0.695 0.000 -0.000 -0.000 3/30618 520.0 0.825 0.825 0.681 0.000 -0.000 -0.000 3/30618 530.0 0.809 0.809 0.668 0.000 -0.000 -0.000 3/30618 540.0 0.794 0.794 0.655 0.000 -0.000 -0.000 3/30618 550.0 0.780 0.780 0.643 0.000 -0.000 -0.000 3/30618 560.0 0.765 0.765 0.631 0.000 -0.000 -0.000 3/30618 570.0 0.752 0.752 0.620 0.000 -0.000 -0.000 3/30618 580.0 0.739 0.739 0.609 0.000 -0.000 -0.000 3/30618 590.0 0.726 0.726 0.599 0.000 -0.000 -0.000 3/30618 600.0 0.714 0.714 0.589 0.000 -0.000 -0.000 3/30618 610.0 0.702 0.702 0.579 0.000 -0.000 -0.000 3/30618 620.0 0.691 0.691 0.570 0.000 -0.000 -0.000 3/30618 630.0 0.680 0.680 0.560 0.000 -0.000 -0.000 3/30618 640.0 0.669 0.669 0.552 0.000 -0.000 -0.000 3/30618 650.0 0.658 0.658 0.543 0.000 -0.000 -0.000 3/30618 660.0 0.648 0.648 0.535 0.000 -0.000 -0.000 3/30618 670.0 0.639 0.639 0.527 0.000 -0.000 -0.000 3/30618 680.0 0.629 0.629 0.519 0.000 -0.000 -0.000 3/30618 690.0 0.620 0.620 0.511 0.000 -0.000 -0.000 3/30618 700.0 0.611 0.611 0.504 0.000 -0.000 -0.000 3/30618 710.0 0.602 0.602 0.497 0.000 -0.000 -0.000 3/30618 720.0 0.594 0.594 0.490 0.000 -0.000 -0.000 3/30618 730.0 0.586 0.586 0.483 0.000 -0.000 -0.000 3/30618 740.0 0.578 0.578 0.476 0.000 -0.000 -0.000 3/30618 750.0 0.570 0.570 0.470 0.000 -0.000 -0.000 3/30618 760.0 0.562 0.562 0.464 0.000 -0.000 -0.000 3/30618 770.0 0.555 0.555 0.458 0.000 -0.000 -0.000 3/30618 780.0 0.548 0.548 0.452 0.000 -0.000 -0.000 3/30618 790.0 0.541 0.541 0.446 0.000 -0.000 -0.000 3/30618 800.0 0.534 0.534 0.440 0.000 -0.000 -0.000 3/30618 810.0 0.528 0.528 0.435 0.000 -0.000 -0.000 3/30618 820.0 0.521 0.521 0.430 0.000 -0.000 -0.000 3/30618 830.0 0.515 0.515 0.424 0.000 -0.000 -0.000 3/30618 840.0 0.509 0.509 0.419 0.000 -0.000 -0.000 3/30618 850.0 0.503 0.503 0.414 0.000 -0.000 -0.000 3/30618 860.0 0.497 0.497 0.409 0.000 -0.000 -0.000 3/30618 870.0 0.491 0.491 0.405 0.000 -0.000 -0.000 3/30618 880.0 0.485 0.485 0.400 0.000 -0.000 -0.000 3/30618 890.0 0.480 0.480 0.396 0.000 -0.000 -0.000 3/30618 900.0 0.475 0.475 0.391 0.000 -0.000 -0.000 3/30618 910.0 0.469 0.469 0.387 0.000 -0.000 -0.000 3/30618 920.0 0.464 0.464 0.383 0.000 -0.000 -0.000 3/30618 930.0 0.459 0.459 0.378 0.000 -0.000 -0.000 3/30618 940.0 0.454 0.454 0.374 0.000 -0.000 -0.000 3/30618 950.0 0.449 0.449 0.370 0.000 -0.000 -0.000 3/30618 960.0 0.445 0.445 0.367 0.000 -0.000 -0.000 3/30618 970.0 0.440 0.440 0.363 0.000 -0.000 -0.000 3/30618 980.0 0.436 0.436 0.359 0.000 -0.000 -0.000 3/30618 990.0 0.431 0.431 0.355 0.000 -0.000 -0.000 3/30618 1000.0 0.427 0.427 0.352 0.000 -0.000 -0.000 3/30618 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:24:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|