----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:20:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.915573960105294 0.000000000000000 0.000000000000000 b -1.957786980052647 3.390986519848020 0.000000000000000 c 0.000000000000000 0.000000000000000 8.313662519999999 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 *2 N 0.00000000000000 0.00000000000000 0.64866906951442 14.007 3 N 0.00000000000000 0.00000000000000 0.35133093048558 14.007 *4 O 0.66666666666667 0.33333333333333 0.89660797794820 15.999 5 O 0.33333333333333 0.66666666666667 0.10339202205180 15.999 *6 Pr 0.66666666666667 0.33333333333333 0.18112778657835 140.908 7 Pr 0.33333333333333 0.66666666666667 0.81887221342164 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.915573960105294 0.000000000000000 0.000000000000000 b -1.957786980052647 3.390986519848020 0.000000000000000 c 0.000000000000000 0.000000000000000 8.313662519999999 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 1 *2 N 0.00000000000000 0.00000000000000 0.64866906951442 14.007 > 2 3 N 0.00000000000000 0.00000000000000 0.35133093048558 14.007 > 3 *4 O 0.66666666666667 0.33333333333333 0.89660797794820 15.999 > 4 5 O 0.33333333333333 0.66666666666667 0.10339202205180 15.999 > 5 *6 Pr 0.66666666666667 0.33333333333333 0.18112778657835 140.908 > 6 7 Pr 0.33333333333333 0.66666666666667 0.81887221342164 140.908 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.746721880315881 0.000000000000000 0.000000000000000 b -5.873360940157941 10.172959559544060 0.000000000000000 c 0.000000000000000 0.000000000000000 16.627325039999999 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 *19 N 0.00000000000000 0.00000000000000 0.32433453475721 14.007 > 2 20 N 0.33333333333333 0.00000000000000 0.32433453475721 14.007 > 2 21 N 0.66666666666667 0.00000000000000 0.32433453475721 14.007 > 2 22 N 0.00000000000000 0.33333333333333 0.32433453475721 14.007 > 2 23 N 0.33333333333333 0.33333333333333 0.32433453475721 14.007 > 2 24 N 0.66666666666667 0.33333333333333 0.32433453475721 14.007 > 2 25 N 0.00000000000000 0.66666666666667 0.32433453475721 14.007 > 2 26 N 0.33333333333333 0.66666666666667 0.32433453475721 14.007 > 2 27 N 0.66666666666667 0.66666666666667 0.32433453475721 14.007 > 2 28 N 0.00000000000000 0.00000000000000 0.82433453475721 14.007 > 2 29 N 0.33333333333333 0.00000000000000 0.82433453475721 14.007 > 2 30 N 0.66666666666667 0.00000000000000 0.82433453475721 14.007 > 2 31 N 0.00000000000000 0.33333333333333 0.82433453475721 14.007 > 2 32 N 0.33333333333333 0.33333333333333 0.82433453475721 14.007 > 2 33 N 0.66666666666667 0.33333333333333 0.82433453475721 14.007 > 2 34 N 0.00000000000000 0.66666666666667 0.82433453475721 14.007 > 2 35 N 0.33333333333333 0.66666666666667 0.82433453475721 14.007 > 2 36 N 0.66666666666667 0.66666666666667 0.82433453475721 14.007 > 2 37 N 0.00000000000000 0.00000000000000 0.17566546524279 14.007 > 3 38 N 0.33333333333333 0.00000000000000 0.17566546524279 14.007 > 3 39 N 0.66666666666667 0.00000000000000 0.17566546524279 14.007 > 3 40 N 0.00000000000000 0.33333333333333 0.17566546524279 14.007 > 3 41 N 0.33333333333333 0.33333333333333 0.17566546524279 14.007 > 3 42 N 0.66666666666667 0.33333333333333 0.17566546524279 14.007 > 3 43 N 0.00000000000000 0.66666666666667 0.17566546524279 14.007 > 3 44 N 0.33333333333333 0.66666666666667 0.17566546524279 14.007 > 3 45 N 0.66666666666667 0.66666666666667 0.17566546524279 14.007 > 3 46 N 0.00000000000000 0.00000000000000 0.67566546524279 14.007 > 3 47 N 0.33333333333333 0.00000000000000 0.67566546524279 14.007 > 3 48 N 0.66666666666667 0.00000000000000 0.67566546524279 14.007 > 3 49 N 0.00000000000000 0.33333333333333 0.67566546524279 14.007 > 3 50 N 0.33333333333333 0.33333333333333 0.67566546524279 14.007 > 3 51 N 0.66666666666667 0.33333333333333 0.67566546524279 14.007 > 3 52 N 0.00000000000000 0.66666666666667 0.67566546524279 14.007 > 3 53 N 0.33333333333333 0.66666666666667 0.67566546524279 14.007 > 3 54 N 0.66666666666667 0.66666666666667 0.67566546524279 14.007 > 3 *55 O 0.22222222222222 0.11111111111111 0.44830398897410 15.999 > 4 56 O 0.55555555555556 0.11111111111111 0.44830398897410 15.999 > 4 57 O 0.88888888888889 0.11111111111111 0.44830398897410 15.999 > 4 58 O 0.22222222222222 0.44444444444444 0.44830398897410 15.999 > 4 59 O 0.55555555555556 0.44444444444444 0.44830398897410 15.999 > 4 60 O 0.88888888888889 0.44444444444444 0.44830398897410 15.999 > 4 61 O 0.22222222222222 0.77777777777778 0.44830398897410 15.999 > 4 62 O 0.55555555555556 0.77777777777778 0.44830398897410 15.999 > 4 63 O 0.88888888888889 0.77777777777778 0.44830398897410 15.999 > 4 64 O 0.22222222222222 0.11111111111111 0.94830398897410 15.999 > 4 65 O 0.55555555555556 0.11111111111111 0.94830398897410 15.999 > 4 66 O 0.88888888888889 0.11111111111111 0.94830398897410 15.999 > 4 67 O 0.22222222222222 0.44444444444444 0.94830398897410 15.999 > 4 68 O 0.55555555555556 0.44444444444444 0.94830398897410 15.999 > 4 69 O 0.88888888888889 0.44444444444444 0.94830398897410 15.999 > 4 70 O 0.22222222222222 0.77777777777778 0.94830398897410 15.999 > 4 71 O 0.55555555555556 0.77777777777778 0.94830398897410 15.999 > 4 72 O 0.88888888888889 0.77777777777778 0.94830398897410 15.999 > 4 73 O 0.11111111111111 0.22222222222222 0.05169601102590 15.999 > 5 74 O 0.44444444444444 0.22222222222222 0.05169601102590 15.999 > 5 75 O 0.77777777777778 0.22222222222222 0.05169601102590 15.999 > 5 76 O 0.11111111111111 0.55555555555556 0.05169601102590 15.999 > 5 77 O 0.44444444444444 0.55555555555556 0.05169601102590 15.999 > 5 78 O 0.77777777777778 0.55555555555556 0.05169601102590 15.999 > 5 79 O 0.11111111111111 0.88888888888889 0.05169601102590 15.999 > 5 80 O 0.44444444444444 0.88888888888889 0.05169601102590 15.999 > 5 81 O 0.77777777777778 0.88888888888889 0.05169601102590 15.999 > 5 82 O 0.11111111111111 0.22222222222222 0.55169601102590 15.999 > 5 83 O 0.44444444444444 0.22222222222222 0.55169601102590 15.999 > 5 84 O 0.77777777777778 0.22222222222222 0.55169601102590 15.999 > 5 85 O 0.11111111111111 0.55555555555556 0.55169601102590 15.999 > 5 86 O 0.44444444444444 0.55555555555556 0.55169601102590 15.999 > 5 87 O 0.77777777777778 0.55555555555556 0.55169601102590 15.999 > 5 88 O 0.11111111111111 0.88888888888889 0.55169601102590 15.999 > 5 89 O 0.44444444444444 0.88888888888889 0.55169601102590 15.999 > 5 90 O 0.77777777777778 0.88888888888889 0.55169601102590 15.999 > 5 *91 Pr 0.22222222222222 0.11111111111111 0.09056389328918 140.908 > 6 92 Pr 0.55555555555556 0.11111111111111 0.09056389328918 140.908 > 6 93 Pr 0.88888888888889 0.11111111111111 0.09056389328918 140.908 > 6 94 Pr 0.22222222222222 0.44444444444444 0.09056389328918 140.908 > 6 95 Pr 0.55555555555556 0.44444444444444 0.09056389328918 140.908 > 6 96 Pr 0.88888888888889 0.44444444444444 0.09056389328918 140.908 > 6 97 Pr 0.22222222222222 0.77777777777778 0.09056389328918 140.908 > 6 98 Pr 0.55555555555556 0.77777777777778 0.09056389328918 140.908 > 6 99 Pr 0.88888888888889 0.77777777777778 0.09056389328918 140.908 > 6 100 Pr 0.22222222222222 0.11111111111111 0.59056389328918 140.908 > 6 101 Pr 0.55555555555556 0.11111111111111 0.59056389328918 140.908 > 6 102 Pr 0.88888888888889 0.11111111111111 0.59056389328918 140.908 > 6 103 Pr 0.22222222222222 0.44444444444444 0.59056389328918 140.908 > 6 104 Pr 0.55555555555556 0.44444444444444 0.59056389328918 140.908 > 6 105 Pr 0.88888888888889 0.44444444444444 0.59056389328918 140.908 > 6 106 Pr 0.22222222222222 0.77777777777778 0.59056389328918 140.908 > 6 107 Pr 0.55555555555556 0.77777777777778 0.59056389328918 140.908 > 6 108 Pr 0.88888888888889 0.77777777777778 0.59056389328918 140.908 > 6 109 Pr 0.11111111111111 0.22222222222222 0.40943610671082 140.908 > 7 110 Pr 0.44444444444444 0.22222222222222 0.40943610671082 140.908 > 7 111 Pr 0.77777777777778 0.22222222222222 0.40943610671082 140.908 > 7 112 Pr 0.11111111111111 0.55555555555556 0.40943610671082 140.908 > 7 113 Pr 0.44444444444444 0.55555555555556 0.40943610671082 140.908 > 7 114 Pr 0.77777777777778 0.55555555555556 0.40943610671082 140.908 > 7 115 Pr 0.11111111111111 0.88888888888889 0.40943610671082 140.908 > 7 116 Pr 0.44444444444444 0.88888888888889 0.40943610671082 140.908 > 7 117 Pr 0.77777777777778 0.88888888888889 0.40943610671082 140.908 > 7 118 Pr 0.11111111111111 0.22222222222222 0.90943610671082 140.908 > 7 119 Pr 0.44444444444444 0.22222222222222 0.90943610671082 140.908 > 7 120 Pr 0.77777777777778 0.22222222222222 0.90943610671082 140.908 > 7 121 Pr 0.11111111111111 0.55555555555556 0.90943610671082 140.908 > 7 122 Pr 0.44444444444444 0.55555555555556 0.90943610671082 140.908 > 7 123 Pr 0.77777777777778 0.55555555555556 0.90943610671082 140.908 > 7 124 Pr 0.11111111111111 0.88888888888889 0.90943610671082 140.908 > 7 125 Pr 0.44444444444444 0.88888888888889 0.90943610671082 140.908 > 7 126 Pr 0.77777777777778 0.88888888888889 0.90943610671082 140.908 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8288888 0.0000000 0.0000000 0.0000000 3.8288888 0.0000000 0.0000000 0.0000000 5.1736893 -------------------------- Born effective charges -------------------------- 1 C -0.2800059 0.0000000 0.0000000 0.0000000 -0.2800059 0.0000000 0.0000000 0.0000000 5.5293923 2 N -1.2152256 0.0000000 0.0000000 0.0000000 -1.2152256 0.0000000 0.0000000 0.0000000 -4.0739237 3 N -1.2152256 0.0000000 0.0000000 0.0000000 -1.2152256 0.0000000 0.0000000 0.0000000 -4.0739237 4 O -2.6224760 -0.0000000 0.0000000 0.0000000 -2.6224760 0.0000000 0.0000000 0.0000000 -2.7142476 5 O -2.6224760 -0.0000000 0.0000000 0.0000000 -2.6224760 0.0000000 0.0000000 0.0000000 -2.7142476 6 Pr 3.9777045 -0.0000000 0.0000000 0.0000000 3.9777045 0.0000000 0.0000000 0.0000000 4.0234752 7 Pr 3.9777045 -0.0000000 0.0000000 0.0000000 3.9777045 0.0000000 0.0000000 0.0000000 4.0234752 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 424 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.013 Solver_block: 80 / 80 - Time: 0.371 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.387 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 424 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:20:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:20:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.915573960105294 0.000000000000000 0.000000000000000 b -1.957786980052647 3.390986519848020 0.000000000000000 c 0.000000000000000 0.000000000000000 8.313662519999999 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 2 N 0.00000000000000 0.00000000000000 0.64866906951442 14.007 3 N 0.00000000000000 0.00000000000000 0.35133093048558 14.007 4 O 0.66666666666667 0.33333333333333 0.89660797794820 15.999 5 O 0.33333333333333 0.66666666666667 0.10339202205180 15.999 6 Pr 0.66666666666667 0.33333333333333 0.18112778657835 140.908 7 Pr 0.33333333333333 0.66666666666667 0.81887221342164 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.746721880315881 0.000000000000000 0.000000000000000 b -5.873360940157941 10.172959559544060 0.000000000000000 c 0.000000000000000 0.000000000000000 16.627325039999999 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 19 N 0.00000000000000 0.00000000000000 0.32433453475721 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.32433453475721 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.32433453475721 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.32433453475721 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.32433453475721 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.32433453475721 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.32433453475721 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.32433453475721 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.32433453475721 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.82433453475721 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.82433453475721 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.82433453475721 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.82433453475721 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.82433453475721 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.82433453475721 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.82433453475721 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.82433453475721 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.82433453475721 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.17566546524279 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.17566546524279 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.17566546524279 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.17566546524279 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.17566546524279 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.17566546524279 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.17566546524279 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.17566546524279 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.17566546524279 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.67566546524279 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.67566546524279 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.67566546524279 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.67566546524279 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.67566546524279 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.67566546524279 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.67566546524279 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.67566546524279 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.67566546524279 14.007 > 37 55 O 0.22222222222222 0.11111111111111 0.44830398897410 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.44830398897410 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.44830398897410 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.44830398897410 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.44830398897410 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.44830398897410 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.44830398897410 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.44830398897410 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.44830398897410 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.94830398897410 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.94830398897410 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.94830398897410 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.94830398897410 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.94830398897410 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.94830398897410 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.94830398897410 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.94830398897410 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.94830398897410 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.05169601102590 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.05169601102590 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.05169601102590 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.05169601102590 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.05169601102590 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.05169601102590 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.05169601102590 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.05169601102590 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.05169601102590 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.55169601102590 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.55169601102590 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.55169601102590 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.55169601102590 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.55169601102590 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.55169601102590 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.55169601102590 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.55169601102590 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.55169601102590 15.999 > 73 91 Pr 0.22222222222222 0.11111111111111 0.09056389328918 140.908 > 91 92 Pr 0.55555555555556 0.11111111111111 0.09056389328918 140.908 > 91 93 Pr 0.88888888888889 0.11111111111111 0.09056389328918 140.908 > 91 94 Pr 0.22222222222222 0.44444444444444 0.09056389328918 140.908 > 91 95 Pr 0.55555555555556 0.44444444444444 0.09056389328918 140.908 > 91 96 Pr 0.88888888888889 0.44444444444444 0.09056389328918 140.908 > 91 97 Pr 0.22222222222222 0.77777777777778 0.09056389328918 140.908 > 91 98 Pr 0.55555555555556 0.77777777777778 0.09056389328918 140.908 > 91 99 Pr 0.88888888888889 0.77777777777778 0.09056389328918 140.908 > 91 100 Pr 0.22222222222222 0.11111111111111 0.59056389328918 140.908 > 91 101 Pr 0.55555555555556 0.11111111111111 0.59056389328918 140.908 > 91 102 Pr 0.88888888888889 0.11111111111111 0.59056389328918 140.908 > 91 103 Pr 0.22222222222222 0.44444444444444 0.59056389328918 140.908 > 91 104 Pr 0.55555555555556 0.44444444444444 0.59056389328918 140.908 > 91 105 Pr 0.88888888888889 0.44444444444444 0.59056389328918 140.908 > 91 106 Pr 0.22222222222222 0.77777777777778 0.59056389328918 140.908 > 91 107 Pr 0.55555555555556 0.77777777777778 0.59056389328918 140.908 > 91 108 Pr 0.88888888888889 0.77777777777778 0.59056389328918 140.908 > 91 109 Pr 0.11111111111111 0.22222222222222 0.40943610671082 140.908 > 109 110 Pr 0.44444444444444 0.22222222222222 0.40943610671082 140.908 > 109 111 Pr 0.77777777777778 0.22222222222222 0.40943610671082 140.908 > 109 112 Pr 0.11111111111111 0.55555555555556 0.40943610671082 140.908 > 109 113 Pr 0.44444444444444 0.55555555555556 0.40943610671082 140.908 > 109 114 Pr 0.77777777777778 0.55555555555556 0.40943610671082 140.908 > 109 115 Pr 0.11111111111111 0.88888888888889 0.40943610671082 140.908 > 109 116 Pr 0.44444444444444 0.88888888888889 0.40943610671082 140.908 > 109 117 Pr 0.77777777777778 0.88888888888889 0.40943610671082 140.908 > 109 118 Pr 0.11111111111111 0.22222222222222 0.90943610671082 140.908 > 109 119 Pr 0.44444444444444 0.22222222222222 0.90943610671082 140.908 > 109 120 Pr 0.77777777777778 0.22222222222222 0.90943610671082 140.908 > 109 121 Pr 0.11111111111111 0.55555555555556 0.90943610671082 140.908 > 109 122 Pr 0.44444444444444 0.55555555555556 0.90943610671082 140.908 > 109 123 Pr 0.77777777777778 0.55555555555556 0.90943610671082 140.908 > 109 124 Pr 0.11111111111111 0.88888888888889 0.90943610671082 140.908 > 109 125 Pr 0.44444444444444 0.88888888888889 0.90943610671082 140.908 > 109 126 Pr 0.77777777777778 0.88888888888889 0.90943610671082 140.908 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8288888 0.0000000 0.0000000 0.0000000 3.8288888 0.0000000 0.0000000 0.0000000 5.1736893 -------------------------- Born effective charges -------------------------- 1 C -0.2800059 0.0000000 0.0000000 0.0000000 -0.2800059 0.0000000 0.0000000 0.0000000 5.5293923 2 N -1.2152256 0.0000000 0.0000000 0.0000000 -1.2152256 0.0000000 0.0000000 0.0000000 -4.0739237 3 N -1.2152256 0.0000000 0.0000000 0.0000000 -1.2152256 0.0000000 0.0000000 0.0000000 -4.0739237 4 O -2.6224760 -0.0000000 0.0000000 0.0000000 -2.6224760 0.0000000 0.0000000 0.0000000 -2.7142476 5 O -2.6224760 -0.0000000 0.0000000 0.0000000 -2.6224760 0.0000000 0.0000000 0.0000000 -2.7142476 6 Pr 3.9777045 -0.0000000 0.0000000 0.0000000 3.9777045 0.0000000 0.0000000 0.0000000 4.0234752 7 Pr 3.9777045 -0.0000000 0.0000000 0.0000000 3.9777045 0.0000000 0.0000000 0.0000000 4.0234752 ---------------------------------------------------------------------------- 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[ 19, 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[ 55, 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[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:20:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:20:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.915573960105294 0.000000000000000 0.000000000000000 b -1.957786980052647 3.390986519848020 0.000000000000000 c 0.000000000000000 0.000000000000000 8.313662519999999 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 2 N 0.00000000000000 0.00000000000000 0.64866906951442 14.007 3 N 0.00000000000000 0.00000000000000 0.35133093048558 14.007 4 O 0.66666666666667 0.33333333333333 0.89660797794820 15.999 5 O 0.33333333333333 0.66666666666667 0.10339202205180 15.999 6 Pr 0.66666666666667 0.33333333333333 0.18112778657835 140.908 7 Pr 0.33333333333333 0.66666666666667 0.81887221342164 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.746721880315881 0.000000000000000 0.000000000000000 b -5.873360940157941 10.172959559544060 0.000000000000000 c 0.000000000000000 0.000000000000000 16.627325039999999 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 19 N 0.00000000000000 0.00000000000000 0.32433453475721 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.32433453475721 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.32433453475721 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.32433453475721 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.32433453475721 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.32433453475721 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.32433453475721 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.32433453475721 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.32433453475721 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.82433453475721 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.82433453475721 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.82433453475721 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.82433453475721 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.82433453475721 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.82433453475721 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.82433453475721 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.82433453475721 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.82433453475721 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.17566546524279 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.17566546524279 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.17566546524279 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.17566546524279 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.17566546524279 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.17566546524279 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.17566546524279 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.17566546524279 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.17566546524279 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.67566546524279 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.67566546524279 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.67566546524279 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.67566546524279 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.67566546524279 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.67566546524279 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.67566546524279 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.67566546524279 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.67566546524279 14.007 > 37 55 O 0.22222222222222 0.11111111111111 0.44830398897410 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.44830398897410 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.44830398897410 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.44830398897410 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.44830398897410 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.44830398897410 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.44830398897410 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.44830398897410 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.44830398897410 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.94830398897410 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.94830398897410 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.94830398897410 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.94830398897410 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.94830398897410 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.94830398897410 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.94830398897410 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.94830398897410 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.94830398897410 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.05169601102590 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.05169601102590 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.05169601102590 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.05169601102590 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.05169601102590 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.05169601102590 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.05169601102590 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.05169601102590 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.05169601102590 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.55169601102590 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.55169601102590 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.55169601102590 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.55169601102590 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.55169601102590 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.55169601102590 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.55169601102590 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.55169601102590 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.55169601102590 15.999 > 73 91 Pr 0.22222222222222 0.11111111111111 0.09056389328918 140.908 > 91 92 Pr 0.55555555555556 0.11111111111111 0.09056389328918 140.908 > 91 93 Pr 0.88888888888889 0.11111111111111 0.09056389328918 140.908 > 91 94 Pr 0.22222222222222 0.44444444444444 0.09056389328918 140.908 > 91 95 Pr 0.55555555555556 0.44444444444444 0.09056389328918 140.908 > 91 96 Pr 0.88888888888889 0.44444444444444 0.09056389328918 140.908 > 91 97 Pr 0.22222222222222 0.77777777777778 0.09056389328918 140.908 > 91 98 Pr 0.55555555555556 0.77777777777778 0.09056389328918 140.908 > 91 99 Pr 0.88888888888889 0.77777777777778 0.09056389328918 140.908 > 91 100 Pr 0.22222222222222 0.11111111111111 0.59056389328918 140.908 > 91 101 Pr 0.55555555555556 0.11111111111111 0.59056389328918 140.908 > 91 102 Pr 0.88888888888889 0.11111111111111 0.59056389328918 140.908 > 91 103 Pr 0.22222222222222 0.44444444444444 0.59056389328918 140.908 > 91 104 Pr 0.55555555555556 0.44444444444444 0.59056389328918 140.908 > 91 105 Pr 0.88888888888889 0.44444444444444 0.59056389328918 140.908 > 91 106 Pr 0.22222222222222 0.77777777777778 0.59056389328918 140.908 > 91 107 Pr 0.55555555555556 0.77777777777778 0.59056389328918 140.908 > 91 108 Pr 0.88888888888889 0.77777777777778 0.59056389328918 140.908 > 91 109 Pr 0.11111111111111 0.22222222222222 0.40943610671082 140.908 > 109 110 Pr 0.44444444444444 0.22222222222222 0.40943610671082 140.908 > 109 111 Pr 0.77777777777778 0.22222222222222 0.40943610671082 140.908 > 109 112 Pr 0.11111111111111 0.55555555555556 0.40943610671082 140.908 > 109 113 Pr 0.44444444444444 0.55555555555556 0.40943610671082 140.908 > 109 114 Pr 0.77777777777778 0.55555555555556 0.40943610671082 140.908 > 109 115 Pr 0.11111111111111 0.88888888888889 0.40943610671082 140.908 > 109 116 Pr 0.44444444444444 0.88888888888889 0.40943610671082 140.908 > 109 117 Pr 0.77777777777778 0.88888888888889 0.40943610671082 140.908 > 109 118 Pr 0.11111111111111 0.22222222222222 0.90943610671082 140.908 > 109 119 Pr 0.44444444444444 0.22222222222222 0.90943610671082 140.908 > 109 120 Pr 0.77777777777778 0.22222222222222 0.90943610671082 140.908 > 109 121 Pr 0.11111111111111 0.55555555555556 0.90943610671082 140.908 > 109 122 Pr 0.44444444444444 0.55555555555556 0.90943610671082 140.908 > 109 123 Pr 0.77777777777778 0.55555555555556 0.90943610671082 140.908 > 109 124 Pr 0.11111111111111 0.88888888888889 0.90943610671082 140.908 > 109 125 Pr 0.44444444444444 0.88888888888889 0.90943610671082 140.908 > 109 126 Pr 0.77777777777778 0.88888888888889 0.90943610671082 140.908 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8288888 0.0000000 0.0000000 0.0000000 3.8288888 0.0000000 0.0000000 0.0000000 5.1736893 -------------------------- Born effective charges -------------------------- 1 C -0.2800059 0.0000000 0.0000000 0.0000000 -0.2800059 0.0000000 0.0000000 0.0000000 5.5293923 2 N -1.2152256 0.0000000 0.0000000 0.0000000 -1.2152256 0.0000000 0.0000000 0.0000000 -4.0739237 3 N -1.2152256 0.0000000 0.0000000 0.0000000 -1.2152256 0.0000000 0.0000000 0.0000000 -4.0739237 4 O -2.6224760 -0.0000000 0.0000000 0.0000000 -2.6224760 0.0000000 0.0000000 0.0000000 -2.7142476 5 O -2.6224760 -0.0000000 0.0000000 0.0000000 -2.6224760 0.0000000 0.0000000 0.0000000 -2.7142476 6 Pr 3.9777045 -0.0000000 0.0000000 0.0000000 3.9777045 0.0000000 0.0000000 0.0000000 4.0234752 7 Pr 3.9777045 -0.0000000 0.0000000 0.0000000 3.9777045 0.0000000 0.0000000 0.0000000 4.0234752 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 6 ] 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: 0.87, Number of G-points: 309, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/146) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 146 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 2.795 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 5.766 ( 0.000 0.000 0.000) 0.000 5.766 ( 0.000 0.000 0.000) 0.000 6.109 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 7.145 ( 0.000 0.000 0.000) 0.000 11.472 ( 0.000 0.000 0.000) 0.000 11.472 ( 0.000 0.000 0.000) 0.000 12.794 ( 0.000 0.000 0.000) 0.000 12.999 ( 0.000 0.000 0.000) 0.000 13.039 ( 0.000 0.000 0.000) 0.000 13.039 ( 0.000 0.000 0.000) 0.000 18.848 ( 0.000 0.000 0.000) 0.000 18.848 ( 0.000 0.000 0.000) 0.000 38.865 ( 0.000 0.000 0.000) 0.000 63.189 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/146) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 19.315 11.152 3.949) 22.650 0.515 ( 22.714 13.114 4.357) 26.588 1.089 ( 47.628 27.498 -3.098) 55.083 2.842 ( 4.054 2.340 -0.795) 4.748 2.996 ( 16.736 9.662 0.473) 19.330 5.767 ( 0.135 0.078 -1.012) 1.024 6.053 ( -4.896 -2.826 -0.095) 5.654 6.376 ( 1.237 0.714 1.258) 1.903 6.393 ( 2.633 1.520 -0.041) 3.041 7.127 ( -1.662 -0.960 -7.926) 8.155 7.196 ( -2.565 -1.481 7.027) 7.625 11.446 ( -2.389 -1.380 -0.957) 2.920 12.478 ( -23.792 -13.736 5.396) 27.998 12.718 ( -6.594 -3.807 -4.832) 9.018 13.021 ( -1.444 -0.834 0.718) 1.815 13.530 ( 21.305 12.300 -9.483) 26.365 15.513 ( 1.539 0.888 8.207) 8.397 18.852 ( 0.269 0.155 -0.030) 0.312 19.081 ( 0.049 0.028 0.203) 0.211 38.859 ( -0.425 -0.245 -0.004) 0.490 63.094 ( -8.175 -4.720 -0.024) 9.440 ======================= Grid point 2 (3/146) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 22.671 13.089 4.083) 26.494 1.030 ( 22.641 13.072 3.485) 26.375 2.152 ( 45.665 26.365 -1.428) 52.749 2.976 ( 7.680 4.434 -1.272) 8.959 3.496 ( 26.049 15.040 0.561) 30.084 5.774 ( 0.478 0.276 -1.655) 1.744 5.893 ( -8.904 -5.140 -1.011) 10.331 6.415 ( 2.114 1.220 2.122) 3.234 6.472 ( 4.129 2.384 -0.941) 4.859 7.069 ( -3.336 -1.926 -8.189) 9.050 7.109 ( -5.195 -2.999 7.153) 9.335 11.358 ( -5.572 -3.217 -1.475) 6.601 11.953 ( -22.185 -12.809 1.858) 25.685 12.510 ( -11.299 -6.523 -5.403) 14.121 12.982 ( -1.795 -1.037 1.068) 2.332 13.978 ( 18.001 10.393 -11.343) 23.679 15.552 ( 1.659 0.958 13.792) 13.924 18.860 ( 0.486 0.281 -0.052) 0.564 19.084 ( 0.199 0.115 0.368) 0.434 38.848 ( -0.558 -0.322 -0.028) 0.645 62.833 ( -14.325 -8.271 0.002) 16.542 ======================= Grid point 3 (4/146) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 23.947 13.826 4.127) 27.958 1.538 ( 21.863 12.623 2.607) 25.380 3.140 ( 40.737 23.520 2.101) 47.086 3.182 ( 10.183 5.879 -1.451) 11.848 4.128 ( 28.790 16.622 -0.153) 33.245 5.663 ( -10.991 -6.345 -3.780) 13.242 5.790 ( 0.938 0.542 -1.700) 2.016 6.468 ( 2.509 1.448 2.351) 3.731 6.565 ( 3.608 2.083 -2.952) 5.106 6.958 ( -7.928 -4.577 0.317) 9.160 6.988 ( -3.466 -2.001 0.119) 4.004 11.186 ( -9.602 -5.544 -1.325) 11.166 11.483 ( -19.025 -10.984 -1.088) 21.995 12.221 ( -13.864 -8.004 -3.654) 16.420 12.952 ( -0.569 -0.328 0.865) 1.086 14.340 ( 13.716 7.919 -12.216) 20.002 15.583 ( 1.054 0.608 15.873) 15.920 18.873 ( 0.613 0.354 -0.060) 0.711 19.091 ( 0.460 0.266 0.454) 0.699 38.837 ( -0.361 -0.208 -0.080) 0.425 62.468 ( -17.258 -9.964 0.086) 19.928 ======================= Grid point 4 (5/146) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 23.455 13.542 4.025) 27.381 2.013 ( 19.759 11.408 1.983) 22.902 3.425 ( 10.889 6.287 -1.477) 12.660 3.949 ( 28.707 16.574 7.983) 34.095 4.773 ( 27.452 15.850 -1.930) 31.758 5.428 ( -8.406 -4.853 -8.777) 13.087 5.816 ( 1.288 0.743 -1.223) 1.925 6.526 ( 2.464 1.423 1.974) 3.463 6.613 ( 0.008 0.005 -3.953) 3.953 6.757 ( -9.172 -5.296 -5.522) 11.944 6.942 ( -0.092 -0.053 7.516) 7.517 10.926 ( -13.044 -7.531 -0.727) 15.079 11.093 ( -15.311 -8.840 -3.507) 18.024 11.894 ( -14.693 -8.483 -0.559) 16.975 12.962 ( 1.388 0.801 0.331) 1.636 14.594 ( 8.539 4.930 -11.112) 14.856 15.607 ( 1.349 0.779 14.224) 14.310 18.887 ( 0.633 0.365 -0.056) 0.733 19.104 ( 0.711 0.411 0.443) 0.933 38.832 ( -0.033 -0.019 -0.141) 0.145 62.075 ( -16.857 -9.733 0.184) 19.466 ======================= Grid point 5 (6/146) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 15.928 9.196 1.526) 18.455 2.471 ( 21.793 12.582 3.803) 25.450 3.661 ( 9.607 5.547 -1.326) 11.172 4.332 ( 3.472 2.005 9.654) 10.453 5.340 ( 14.705 8.490 1.197) 17.022 5.380 ( 12.498 7.216 -14.949) 20.779 5.846 ( 1.376 0.795 -0.601) 1.699 6.508 ( -8.073 -4.661 -6.397) 11.306 6.577 ( 2.051 1.184 1.280) 2.692 6.638 ( -0.997 -0.576 -0.534) 1.270 6.978 ( 2.675 1.544 6.586) 7.274 10.615 ( -13.805 -7.970 -0.159) 15.941 10.788 ( -11.576 -6.683 -5.033) 14.283 11.568 ( -13.654 -7.883 2.220) 15.922 13.010 ( 2.622 1.514 -0.098) 3.029 14.729 ( 3.597 2.077 -7.644) 8.699 15.651 ( 2.451 1.415 9.508) 9.920 18.901 ( 0.546 0.315 -0.042) 0.632 19.122 ( 0.789 0.455 0.350) 0.976 38.834 ( 0.199 0.115 -0.173) 0.287 61.723 ( -13.765 -7.947 0.235) 15.896 ======================= Grid point 6 (7/146) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( 10.376 5.991 1.016) 12.024 2.938 ( 19.101 11.028 3.416) 22.319 3.848 ( 6.612 3.817 -0.917) 7.690 4.203 ( -11.271 -6.508 2.770) 13.307 5.489 ( 4.716 2.723 -4.009) 6.762 5.815 ( 15.961 9.215 -3.952) 18.849 5.875 ( 1.108 0.640 -0.184) 1.292 6.364 ( -3.935 -2.272 -4.067) 6.098 6.616 ( 1.348 0.778 0.620) 1.675 6.645 ( 1.329 0.767 2.240) 2.715 7.041 ( 2.587 1.493 3.322) 4.467 10.329 ( -10.686 -6.169 0.105) 12.339 10.571 ( -7.445 -4.298 -4.793) 9.843 11.293 ( -10.092 -5.826 3.144) 12.069 13.070 ( 2.413 1.393 -0.220) 2.796 14.774 ( 0.786 0.454 -3.847) 3.953 15.710 ( 2.474 1.428 4.612) 5.425 18.911 ( 0.369 0.213 -0.025) 0.426 19.138 ( 0.614 0.354 0.215) 0.740 38.840 ( 0.231 0.133 -0.146) 0.304 61.464 ( -8.887 -5.131 0.196) 10.264 ======================= Grid point 7 (8/146) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.883 ( 3.600 2.078 0.361) 4.172 3.311 ( 12.063 6.965 2.126) 14.091 3.932 ( -10.110 -5.837 -0.558) 11.687 3.952 ( 2.370 1.369 -0.322) 2.756 5.539 ( 0.407 0.235 -1.452) 1.526 5.894 ( 0.436 0.252 -0.028) 0.505 6.065 ( 5.697 3.289 -1.522) 6.752 6.321 ( -0.545 -0.315 -0.765) 0.990 6.637 ( 0.467 0.270 0.169) 0.565 6.679 ( 1.069 0.617 1.319) 1.807 7.085 ( 1.086 0.627 0.816) 1.497 10.157 ( -4.047 -2.337 0.074) 4.674 10.456 ( -2.587 -1.493 -2.057) 3.627 11.131 ( -3.799 -2.194 1.495) 4.635 13.110 ( 0.963 0.556 -0.101) 1.117 14.781 ( 0.030 0.018 -1.116) 1.116 15.752 ( 1.007 0.581 1.284) 1.732 18.917 ( 0.130 0.075 -0.008) 0.151 19.148 ( 0.231 0.133 0.071) 0.276 38.844 ( 0.097 0.056 -0.057) 0.126 61.327 ( -3.059 -1.766 0.076) 3.533 ======================= Grid point 16 (9/146) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 12.600 21.824 0.000) 25.200 0.925 ( 13.754 23.823 0.000) 27.508 1.863 ( 26.480 45.864 0.000) 52.959 2.944 ( 4.358 7.548 0.000) 8.715 3.332 ( 13.687 23.706 0.000) 27.373 5.771 ( 0.214 0.371 0.000) 0.428 5.945 ( -4.586 -7.943 0.000) 9.172 6.403 ( 1.201 2.079 0.000) 2.401 6.447 ( 2.135 3.698 0.000) 4.270 7.090 ( -1.635 -2.832 0.000) 3.270 7.137 ( -2.631 -4.557 0.000) 5.261 11.392 ( -2.484 -4.303 0.000) 4.968 12.091 ( -13.276 -22.995 0.000) 26.553 12.564 ( -6.371 -11.034 0.000) 12.742 12.986 ( -1.060 -1.837 0.000) 2.121 13.887 ( 11.724 20.306 0.000) 23.447 15.535 ( 0.624 1.080 0.000) 1.247 18.858 ( 0.272 0.471 0.000) 0.544 19.082 ( 0.067 0.117 0.000) 0.135 38.851 ( -0.324 -0.561 0.000) 0.648 62.916 ( -7.485 -12.964 0.000) 14.969 ======================= Grid point 17 (10/146) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 18.630 19.971 2.153) 27.396 1.406 ( 15.509 22.781 1.616) 27.606 2.786 ( 32.880 35.971 0.300) 48.734 3.129 ( 6.689 10.792 -0.759) 12.719 3.878 ( 21.996 23.081 0.127) 31.884 5.751 ( -7.955 -9.007 -1.432) 12.102 5.783 ( 0.576 0.663 -0.886) 1.248 6.454 ( 1.783 2.683 1.364) 3.498 6.528 ( 3.221 3.068 -1.237) 4.617 7.016 ( -4.348 -4.820 -1.077) 6.580 7.019 ( -3.826 -4.589 0.910) 6.044 11.269 ( -6.289 -6.021 -0.776) 8.742 11.636 ( -15.357 -18.361 -0.074) 23.937 12.308 ( -9.272 -13.126 -2.383) 16.247 12.957 ( -0.605 -1.007 0.514) 1.282 14.266 ( 10.539 17.113 -6.904) 21.251 15.549 ( 1.204 -1.448 8.771) 8.971 18.869 ( 0.429 0.643 -0.032) 0.773 19.086 ( 0.279 0.194 0.235) 0.413 38.840 ( -0.349 -0.420 -0.032) 0.547 62.605 ( -12.561 -14.507 0.028) 19.190 ======================= Grid point 18 (11/146) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 20.338 17.989 2.990) 27.316 1.889 ( 15.121 21.754 1.592) 26.540 3.360 ( 8.056 11.889 -1.259) 14.417 3.651 ( 29.512 27.064 4.409) 40.285 4.495 ( 24.685 20.022 -0.989) 31.800 5.518 ( -8.733 -7.780 -4.953) 12.702 5.805 ( 0.987 0.973 -1.055) 1.742 6.512 ( 1.694 2.905 1.772) 3.801 6.599 ( 1.976 1.098 -3.120) 3.853 6.840 ( -7.639 -7.240 -2.924) 10.923 6.947 ( -1.527 -1.961 4.188) 4.870 11.055 ( -10.584 -7.982 -0.688) 13.274 11.226 ( -13.599 -14.450 -2.022) 19.945 12.003 ( -10.959 -13.471 -1.314) 17.416 12.955 ( 0.657 0.837 0.372) 1.127 14.565 ( 6.256 13.951 -9.943) 18.238 15.552 ( 2.510 -3.822 12.522) 13.330 18.884 ( 0.456 0.789 -0.046) 0.912 19.096 ( 0.585 0.245 0.344) 0.722 38.833 ( -0.128 -0.189 -0.088) 0.244 62.229 ( -14.466 -13.945 0.110) 20.094 ======================= Grid point 19 (12/146) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( 19.785 15.450 3.327) 25.322 2.337 ( 12.974 20.292 1.193) 24.115 3.609 ( 7.145 11.754 -1.403) 13.826 4.247 ( 13.924 12.826 9.847) 21.339 5.089 ( 23.882 15.793 -2.924) 28.781 5.360 ( -2.119 -1.120 -9.566) 9.862 5.834 ( 1.213 1.121 -0.702) 1.795 6.548 ( -1.538 -1.549 -0.759) 2.311 6.604 ( -1.724 0.715 -2.415) 3.052 6.651 ( -4.123 -4.517 -3.095) 6.854 6.946 ( 2.076 0.532 6.741) 7.074 10.766 ( -13.001 -8.759 -0.321) 15.679 10.889 ( -11.026 -11.382 -3.783) 16.292 11.681 ( -11.396 -12.658 0.984) 17.060 12.996 ( 1.897 2.870 -0.019) 3.440 14.744 ( 1.122 9.509 -9.060) 13.182 15.573 ( 4.844 -4.094 11.116) 12.798 18.900 ( 0.356 0.884 -0.044) 0.954 19.111 ( 0.837 0.192 0.336) 0.922 38.832 ( 0.140 -0.026 -0.140) 0.199 61.861 ( -13.374 -11.690 0.188) 17.764 ======================= Grid point 20 (13/146) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( 11.223 14.619 2.410) 18.588 2.747 ( 15.555 15.658 1.610) 22.130 3.819 ( 4.920 9.221 -1.299) 10.531 4.336 ( -7.514 0.174 6.377) 9.857 5.438 ( 5.684 5.294 -4.959) 9.216 5.602 ( 19.919 10.494 -5.193) 23.105 5.866 ( 1.163 1.105 -0.360) 1.644 6.399 ( -5.402 -6.131 -5.034) 9.597 6.619 ( 0.814 0.300 1.802) 2.000 6.632 ( 0.501 2.458 0.277) 2.524 7.004 ( 3.126 1.015 4.592) 5.647 10.464 ( -12.462 -7.303 0.046) 14.444 10.631 ( -7.414 -8.804 -4.620) 12.402 11.381 ( -9.728 -10.832 2.658) 14.800 13.066 ( 1.789 4.317 -0.247) 4.679 14.803 ( -1.754 4.748 -5.406) 7.406 15.633 ( 5.788 -2.898 6.513) 9.183 18.913 ( 0.150 0.907 -0.032) 0.920 19.127 ( 0.890 0.002 0.249) 0.924 38.836 ( 0.287 -0.006 -0.149) 0.324 61.560 ( -9.982 -8.396 0.201) 13.045 ======================= Grid point 21 (14/146) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( 2.282 12.886 1.015) 13.126 3.143 ( 15.122 9.369 1.908) 17.891 3.926 ( 0.146 0.395 -0.982) 1.069 4.156 ( -12.544 5.880 1.445) 13.929 5.541 ( 1.155 2.570 -2.458) 3.739 5.886 ( 1.257 0.537 -0.153) 1.375 5.956 ( 11.153 4.625 -2.832) 12.401 6.302 ( -0.255 -4.005 -1.880) 4.431 6.647 ( 1.439 0.669 1.688) 2.317 6.663 ( 0.097 2.412 0.532) 2.472 7.059 ( 2.373 0.247 1.961) 3.088 10.228 ( -7.826 -4.075 0.123) 8.824 10.469 ( -3.212 -5.627 -3.402) 7.318 11.158 ( -5.083 -7.794 2.358) 9.599 13.129 ( 0.153 4.665 -0.204) 4.672 14.801 ( -1.747 2.014 -2.231) 3.476 15.696 ( 4.381 -2.602 2.611) 5.725 18.922 ( -0.123 0.850 -0.016) 0.859 19.139 ( 0.698 -0.278 0.128) 0.762 38.840 ( 0.266 -0.096 -0.097) 0.299 61.365 ( -5.087 -4.699 0.129) 6.927 ======================= Grid point 22 (15/146) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.996 ( -5.224 9.048 0.000) 10.448 3.358 ( 1.272 -2.203 0.000) 2.544 3.863 ( 0.202 -0.350 0.000) 0.404 4.103 ( -7.442 12.889 -0.000) 14.883 5.555 ( -0.848 1.468 -0.000) 1.695 5.896 ( 0.054 -0.093 0.000) 0.108 6.080 ( 0.999 -1.731 -0.000) 1.998 6.285 ( 1.843 -3.193 -0.000) 3.687 6.663 ( -0.695 1.204 -0.000) 1.390 6.679 ( -0.204 0.354 -0.000) 0.408 7.082 ( 0.564 -0.977 0.000) 1.128 10.139 ( -0.252 0.436 -0.000) 0.503 10.414 ( 1.447 -2.507 0.000) 2.894 11.073 ( 2.088 -3.617 -0.000) 4.177 13.155 ( -2.205 3.819 0.000) 4.410 14.795 ( -0.878 1.521 -0.000) 1.756 15.722 ( 2.042 -3.537 0.000) 4.084 18.925 ( -0.414 0.718 -0.000) 0.829 19.144 ( 0.323 -0.559 -0.000) 0.645 38.842 ( 0.123 -0.213 -0.000) 0.246 61.299 ( 0.632 -1.095 0.000) 1.265 ======================= Grid point 33 (16/146) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 13.536 23.446 0.000) 27.073 1.877 ( 14.172 24.546 0.000) 28.344 3.350 ( 8.346 14.456 0.000) 16.692 3.532 ( 20.276 35.120 0.000) 40.553 4.373 ( 15.289 26.482 0.000) 30.579 5.556 ( -5.870 -10.167 0.000) 11.739 5.801 ( 0.652 1.130 0.000) 1.304 6.515 ( 1.960 3.395 0.000) 3.920 6.583 ( 1.215 2.105 0.000) 2.430 6.870 ( -5.049 -8.745 0.000) 10.098 6.951 ( -1.756 -3.041 0.000) 3.511 11.110 ( -6.049 -10.477 0.000) 12.097 11.271 ( -10.316 -17.867 0.000) 20.631 12.024 ( -8.849 -15.326 0.000) 17.697 12.953 ( 0.453 0.785 0.000) 0.906 14.597 ( 9.016 15.616 0.000) 18.032 15.499 ( -1.951 -3.379 0.000) 3.902 18.885 ( 0.512 0.886 0.000) 1.023 19.092 ( 0.205 0.354 0.000) 0.409 38.833 ( -0.156 -0.271 0.000) 0.312 62.284 ( -10.098 -17.490 0.000) 20.196 ======================= Grid point 34 (17/146) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 15.658 19.936 1.364) 25.387 2.352 ( 12.715 24.626 0.368) 27.717 3.615 ( 7.152 12.990 -0.696) 14.845 4.160 ( 16.284 23.544 4.379) 28.960 4.892 ( 18.327 19.747 -1.617) 26.989 5.390 ( -3.664 -4.071 -3.556) 6.530 5.826 ( 0.962 1.129 -0.294) 1.512 6.567 ( -0.696 1.296 0.720) 1.638 6.603 ( 0.919 -0.472 -1.731) 2.016 6.687 ( -5.670 -7.103 -1.871) 9.279 6.923 ( 0.706 -0.139 3.040) 3.124 10.856 ( -9.496 -12.432 -0.388) 15.648 10.951 ( -9.939 -12.776 -1.166) 16.228 11.716 ( -9.421 -15.244 0.170) 17.921 12.993 ( 1.999 3.188 -0.007) 3.763 14.849 ( 2.447 14.149 -5.916) 15.530 15.440 ( 2.191 -7.242 6.847) 10.205 18.903 ( 0.471 1.111 -0.021) 1.207 19.100 ( 0.479 0.202 0.144) 0.540 38.830 ( 0.015 -0.088 -0.053) 0.104 61.939 ( -11.073 -14.986 0.072) 18.633 ======================= Grid point 35 (18/146) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 15.586 16.123 2.310) 22.543 2.778 ( 8.802 23.892 -0.161) 25.462 3.830 ( 4.810 8.594 -0.961) 9.895 4.460 ( -0.734 10.321 7.238) 12.627 5.371 ( 18.808 11.941 -6.046) 23.084 5.409 ( 4.518 6.348 -2.964) 8.336 5.854 ( 1.216 0.673 -0.225) 1.408 6.434 ( -6.820 -8.007 -3.917) 11.223 6.594 ( 0.684 -1.569 1.330) 2.168 6.665 ( 0.433 4.088 -0.357) 4.127 6.961 ( 2.677 0.840 3.888) 4.795 10.578 ( -9.810 -10.249 -0.505) 14.197 10.670 ( -9.061 -10.506 -2.264) 14.057 11.413 ( -8.810 -14.306 1.348) 16.855 13.078 ( 2.683 5.492 -0.211) 6.116 14.936 ( -5.396 9.313 -6.490) 12.569 15.461 ( 8.296 -6.792 7.393) 13.024 18.921 ( 0.238 1.316 -0.028) 1.337 19.111 ( 0.721 -0.132 0.176) 0.754 38.831 ( 0.185 -0.061 -0.094) 0.217 61.631 ( -9.544 -11.337 0.127) 14.820 ======================= Grid point 36 (19/146) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.940 ( 12.592 12.791 3.417) 18.271 3.106 ( 3.813 20.340 -1.786) 20.771 3.921 ( 0.820 -0.540 -0.491) 1.098 4.451 ( -10.197 13.261 3.556) 17.101 5.545 ( 2.919 5.329 -2.503) 6.571 5.763 ( 15.238 5.712 -3.742) 16.698 5.881 ( 1.521 0.099 -0.286) 1.551 6.271 ( -2.827 -6.843 -2.369) 7.773 6.613 ( 2.046 0.068 1.861) 2.766 6.707 ( -0.433 4.003 -0.273) 4.035 7.014 ( 2.792 -0.104 2.872) 4.007 10.327 ( -9.201 -6.606 0.046) 11.327 10.465 ( -4.357 -7.552 -3.041) 9.234 11.151 ( -5.928 -12.359 1.990) 13.851 13.177 ( 1.364 6.803 -0.268) 6.943 14.896 ( -5.892 4.428 -3.159) 8.019 15.552 ( 8.066 -5.064 3.649) 10.199 18.936 ( -0.135 1.432 -0.022) 1.438 19.121 ( 0.819 -0.558 0.130) 0.999 38.834 ( 0.265 -0.161 -0.091) 0.323 61.403 ( -6.151 -7.313 0.121) 9.557 ======================= Grid point 37 (20/146) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.196 ( 0.203 14.399 3.186) 14.749 3.299 ( 2.764 6.878 -2.702) 7.890 3.872 ( -2.167 -3.023 0.064) 3.720 4.428 ( -11.113 18.717 0.807) 21.782 5.594 ( -1.035 2.875 -0.907) 3.188 5.888 ( 0.649 -0.303 -0.005) 0.716 5.996 ( 7.475 -0.562 -1.982) 7.754 6.205 ( 1.805 -5.887 -0.072) 6.158 6.647 ( 1.400 -0.155 0.833) 1.637 6.726 ( -1.427 3.354 -0.080) 3.646 7.047 ( 1.930 -1.487 1.015) 2.639 10.167 ( -3.780 -2.276 0.058) 4.412 10.369 ( -0.348 -4.000 -1.462) 4.273 10.991 ( 0.120 -9.053 1.026) 9.112 13.243 ( -1.628 6.501 -0.116) 6.702 14.851 ( -3.341 3.176 -0.882) 4.694 15.615 ( 5.201 -5.593 1.014) 7.704 18.944 ( -0.558 1.395 -0.008) 1.502 19.127 ( 0.718 -0.921 0.046) 1.168 38.836 ( 0.237 -0.287 -0.037) 0.374 61.284 ( -1.522 -3.541 0.049) 3.855 ======================= Grid point 49 (21/146) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 11.251 19.488 0.000) 22.502 2.831 ( 13.529 23.433 0.000) 27.058 3.827 ( 4.319 7.481 0.000) 8.638 4.530 ( 7.728 13.384 0.000) 15.455 5.254 ( 9.744 16.877 0.000) 19.488 5.404 ( 3.380 5.854 0.000) 6.760 5.845 ( 0.406 0.702 0.000) 0.811 6.458 ( -5.705 -9.881 0.000) 11.410 6.577 ( -0.381 -0.659 0.000) 0.761 6.683 ( 1.911 3.310 0.000) 3.822 6.940 ( 0.912 1.580 0.000) 1.824 10.602 ( -7.142 -12.371 0.000) 14.285 10.708 ( -7.141 -12.369 0.000) 14.283 11.414 ( -8.802 -15.246 0.000) 17.605 13.082 ( 3.309 5.731 0.000) 6.618 15.093 ( 5.334 9.238 0.000) 10.667 15.293 ( -3.567 -6.178 0.000) 7.134 18.927 ( 0.713 1.235 0.000) 1.426 19.104 ( 0.072 0.125 0.000) 0.144 38.829 ( -0.001 -0.002 0.000) 0.002 61.657 ( -7.711 -13.356 0.000) 15.422 ======================= Grid point 50 (22/146) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( 11.357 15.151 1.135) 18.969 3.247 ( 7.584 23.088 -0.870) 24.317 3.891 ( 0.533 -2.083 0.141) 2.155 4.712 ( -1.488 15.189 2.675) 15.494 5.538 ( 6.576 7.502 -2.990) 10.414 5.584 ( 10.140 7.815 -0.786) 12.826 5.855 ( 0.824 -0.561 -0.010) 0.997 6.266 ( -5.222 -8.702 -1.229) 10.222 6.588 ( 1.371 0.926 0.805) 1.840 6.743 ( 0.794 3.608 -0.400) 3.716 6.973 ( 1.641 0.229 1.646) 2.336 10.383 ( -6.394 -9.090 -0.319) 11.118 10.481 ( -6.316 -8.441 -0.887) 10.580 11.128 ( -7.283 -14.440 0.753) 16.191 13.207 ( 3.360 7.283 -0.134) 8.022 15.085 ( -10.176 5.080 -3.758) 11.979 15.334 ( 10.918 -5.175 3.997) 12.727 18.950 ( 0.377 1.561 -0.013) 1.605 19.105 ( 0.305 -0.493 0.058) 0.582 38.829 ( 0.092 -0.106 -0.037) 0.145 61.427 ( -6.031 -9.157 0.049) 10.965 ======================= Grid point 51 (23/146) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.171 ( 9.564 10.841 2.170) 14.619 3.497 ( -3.551 17.578 -3.258) 18.227 3.854 ( 0.718 -3.999 1.449) 4.314 4.800 ( -8.391 20.051 1.730) 21.804 5.640 ( -0.046 4.174 -0.799) 4.250 5.822 ( 11.175 0.251 -2.786) 11.520 5.867 ( 1.621 -1.223 -0.059) 2.031 6.129 ( -1.270 -7.581 -0.069) 7.687 6.628 ( 1.446 1.403 0.658) 2.120 6.777 ( -0.626 3.048 -0.483) 3.149 6.995 ( 1.860 -1.840 1.631) 3.083 10.208 ( -5.032 -5.343 -0.006) 7.339 10.355 ( -2.063 -3.218 -1.413) 4.075 10.902 ( -2.791 -12.798 1.017) 13.138 13.319 ( 0.947 7.183 -0.138) 7.247 14.977 ( -7.026 4.080 -1.385) 8.242 15.443 ( 7.822 -5.905 1.536) 9.920 18.968 ( -0.255 1.798 -0.013) 1.816 19.105 ( 0.596 -1.116 0.047) 1.266 38.830 ( 0.160 -0.241 -0.034) 0.292 61.279 ( -2.909 -5.235 0.045) 5.989 ======================= Grid point 52 (24/146) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.348 ( -1.323 2.291 0.000) 2.646 3.498 ( -6.442 11.158 -0.000) 12.884 3.854 ( -0.839 1.454 -0.000) 1.679 4.825 ( -11.874 20.566 -0.000) 23.747 5.653 ( -1.758 3.046 -0.000) 3.517 5.874 ( 0.664 -1.151 -0.000) 1.329 5.935 ( 3.256 -5.639 0.000) 6.512 6.074 ( 4.018 -6.960 0.000) 8.036 6.649 ( -0.265 0.459 0.000) 0.530 6.786 ( -1.517 2.628 0.000) 3.034 7.002 ( 1.734 -3.004 -0.000) 3.468 10.135 ( 0.587 -1.016 -0.000) 1.174 10.326 ( 0.154 -0.267 0.000) 0.308 10.809 ( 5.238 -9.073 -0.000) 10.477 13.365 ( -3.100 5.370 0.000) 6.200 14.936 ( -3.293 5.703 -0.000) 6.585 15.481 ( 4.559 -7.896 -0.000) 9.118 18.975 ( -0.970 1.680 -0.000) 1.939 19.104 ( 0.791 -1.370 -0.000) 1.582 38.830 ( 0.177 -0.306 0.000) 0.353 61.228 ( 1.220 -2.113 0.000) 2.440 ======================= Grid point 66 (25/146) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.142 ( 7.577 13.123 0.000) 15.153 3.653 ( 9.822 17.013 0.000) 19.645 3.794 ( -3.687 -6.387 0.000) 7.375 5.005 ( 7.561 13.096 0.000) 15.122 5.662 ( 2.619 4.536 0.000) 5.237 5.695 ( 2.455 4.251 0.000) 4.909 5.842 ( -0.255 -0.442 0.000) 0.511 6.105 ( -4.348 -7.531 0.000) 8.697 6.623 ( 1.331 2.306 0.000) 2.662 6.800 ( 1.206 2.089 0.000) 2.412 6.966 ( -0.538 -0.932 0.000) 1.076 10.225 ( -4.043 -7.002 0.000) 8.086 10.362 ( -1.845 -3.195 0.000) 3.689 10.858 ( -7.282 -12.613 0.000) 14.565 13.347 ( 3.714 6.434 0.000) 7.429 15.108 ( -1.160 -2.010 0.000) 2.321 15.297 ( 0.552 0.955 0.000) 1.103 18.981 ( 0.874 1.513 0.000) 1.747 19.092 ( -0.445 -0.771 0.000) 0.890 38.827 ( -0.064 -0.110 0.000) 0.127 61.278 ( -3.375 -5.846 0.000) 6.750 ======================= Grid point 67 (26/146) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.366 ( 5.004 8.957 0.722) 10.285 3.642 ( -5.833 -3.488 -1.437) 6.946 3.908 ( 2.441 9.348 0.750) 9.690 5.181 ( -5.039 17.365 0.572) 18.091 5.707 ( -0.832 2.577 -0.360) 2.732 5.785 ( 7.082 -3.183 -0.785) 7.804 5.845 ( 1.260 -0.951 -0.046) 1.579 5.972 ( -1.706 -8.210 0.352) 8.392 6.661 ( 0.373 1.678 0.054) 1.720 6.828 ( -0.386 2.345 -0.270) 2.391 6.944 ( 0.744 -3.221 0.488) 3.342 10.123 ( -1.486 -3.141 0.000) 3.475 10.349 ( -0.453 2.790 -0.353) 2.849 10.659 ( -0.758 -11.595 0.287) 11.623 13.439 ( 0.337 4.561 -0.023) 4.573 15.067 ( -4.563 5.330 -0.338) 7.025 15.320 ( 4.697 -6.621 0.358) 8.126 19.005 ( -0.202 1.957 -0.004) 1.967 19.078 ( 0.293 -1.584 0.009) 1.610 38.825 ( 0.047 -0.178 -0.005) 0.184 61.200 ( -0.754 -2.689 0.006) 2.792 ======================= Grid point 82 (27/146) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.525 ( -3.604 -6.243 0.000) 7.209 3.525 ( 3.604 6.243 0.000) 7.209 4.018 ( -0.000 -0.000 0.000) 0.000 5.390 ( -0.000 -0.000 0.000) 0.000 5.736 ( -0.018 -0.031 0.000) 0.036 5.736 ( 0.018 0.031 0.000) 0.036 5.849 ( -1.331 -2.306 0.000) 2.663 5.849 ( 1.331 2.306 0.000) 2.663 6.680 ( -0.000 -0.000 0.000) 0.000 6.879 ( -1.513 -2.620 0.000) 3.025 6.879 ( 1.513 2.620 0.000) 3.025 10.091 ( -0.000 -0.000 0.000) 0.000 10.460 ( -4.100 -7.101 0.000) 8.199 10.460 ( 4.100 7.101 0.000) 8.199 13.486 ( -0.000 -0.000 0.000) 0.000 15.187 ( -3.324 -5.758 0.000) 6.648 15.187 ( 3.324 5.758 0.000) 6.648 19.044 ( -0.939 -1.626 0.000) 1.878 19.044 ( 0.939 1.626 0.000) 1.878 38.824 ( -0.000 -0.000 0.000) 0.000 61.174 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 241 (28/146) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 0.000 0.000 11.512) 11.512 0.252 ( 0.000 0.000 11.512) 11.512 1.201 ( -0.000 0.000 58.746) 58.746 2.779 ( 0.000 0.000 -1.477) 1.477 2.779 ( 0.000 0.000 -1.477) 1.477 5.758 ( 0.000 0.000 -0.764) 0.764 5.758 ( 0.000 0.000 -0.764) 0.764 5.789 ( 0.000 0.000 -29.308) 29.308 6.369 ( 0.000 0.000 0.619) 0.619 6.369 ( 0.000 0.000 0.619) 0.619 8.756 ( -0.000 0.000 11.750) 11.750 11.480 ( 0.000 0.000 0.647) 0.647 11.480 ( 0.000 -0.000 0.647) 0.647 12.798 ( 0.000 0.000 0.278) 0.278 13.035 ( 0.000 -0.000 -0.336) 0.336 13.035 ( 0.000 0.000 -0.336) 0.336 16.026 ( -0.000 0.000 0.435) 0.435 18.850 ( -0.000 0.000 0.118) 0.118 18.850 ( -0.000 -0.000 0.118) 0.118 38.865 ( 0.000 0.000 0.029) 0.029 65.967 ( 0.000 0.000 -0.042) 0.042 ======================= Grid point 242 (29/146) ======================= q-point: ( 0.07 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 21.279 12.286 7.636) 25.730 0.850 ( 26.872 15.514 11.586) 33.122 1.387 ( 22.038 12.723 39.258) 46.784 2.811 ( 3.476 2.007 -2.020) 4.494 3.003 ( 17.864 10.314 0.597) 20.636 5.742 ( -3.885 -2.243 -27.737) 28.097 5.742 ( -0.509 -0.294 -1.239) 1.372 6.079 ( 12.737 7.354 -19.533) 24.451 6.405 ( 2.143 1.237 1.319) 2.804 6.546 ( 16.434 9.488 -2.860) 19.191 8.150 ( -33.398 -19.282 30.773) 49.338 11.435 ( -3.147 -1.817 -0.025) 3.634 11.923 ( 10.571 6.103 -21.937) 25.105 12.836 ( -13.875 -8.010 3.177) 16.333 13.032 ( -0.857 -0.495 0.200) 1.010 13.168 ( 27.751 16.022 -8.477) 33.146 15.829 ( -8.903 -5.140 8.094) 13.084 18.852 ( 0.240 0.139 0.094) 0.293 18.946 ( 5.152 2.975 -5.165) 7.878 38.839 ( -1.456 -0.840 -0.625) 1.793 64.739 ( -67.598 -39.028 66.228) 102.365 ======================= Grid point 243 (30/146) ======================= q-point: ( 0.13 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 21.611 12.477 6.492) 25.784 1.266 ( 15.955 9.212 25.575) 31.520 2.197 ( 42.167 24.345 6.699) 49.149 2.936 ( 7.443 4.297 -2.420) 8.929 3.523 ( 26.487 15.292 2.546) 30.690 5.612 ( -7.353 -4.245 -24.158) 25.607 5.738 ( 0.159 0.092 -1.623) 1.633 6.256 ( 5.447 3.145 -15.355) 16.593 6.461 ( 2.686 1.551 2.028) 3.706 6.912 ( 12.902 7.449 -1.518) 14.976 7.510 ( -23.639 -13.648 21.155) 34.534 11.333 ( -5.953 -3.437 -0.737) 6.914 11.855 ( -12.281 -7.091 -6.190) 15.473 12.447 ( -17.233 -9.950 -2.013) 20.001 13.002 ( -1.520 -0.878 0.788) 1.924 13.782 ( 22.769 13.146 -6.149) 27.001 15.747 ( 0.328 0.189 3.989) 4.007 18.860 ( 0.458 0.264 0.055) 0.531 19.030 ( 2.498 1.442 -3.981) 4.916 38.816 ( -0.579 -0.334 -2.010) 2.118 63.552 ( -39.634 -22.883 51.349) 68.784 ======================= Grid point 244 (31/146) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 20.685 11.943 5.158) 24.436 1.667 ( 19.256 11.117 18.368) 28.840 3.140 ( 10.294 5.943 -2.358) 12.118 3.153 ( 40.705 23.501 -1.793) 47.036 4.153 ( 28.028 16.182 3.039) 32.506 5.420 ( -9.130 -5.271 -17.795) 20.683 5.751 ( 1.048 0.605 -1.789) 2.159 6.363 ( 4.021 2.322 -13.136) 13.932 6.521 ( 2.538 1.465 2.431) 3.808 6.997 ( -15.348 -8.861 5.475) 18.549 7.162 ( 2.978 1.719 10.625) 11.168 11.160 ( -9.388 -5.420 -1.059) 10.892 11.473 ( -19.365 -11.180 1.997) 22.449 12.111 ( -12.712 -7.339 -7.200) 16.349 12.973 ( -0.791 -0.457 1.044) 1.387 14.200 ( 14.690 8.481 -2.183) 17.102 15.777 ( 1.362 0.786 3.125) 3.498 18.872 ( 0.589 0.340 0.009) 0.680 19.073 ( 1.481 0.855 -1.888) 2.547 38.810 ( 0.071 0.041 -1.953) 1.955 62.799 ( -28.463 -16.433 27.263) 42.702 ======================= Grid point 245 (32/146) ======================= q-point: ( 0.27 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 18.529 10.698 3.296) 21.648 2.121 ( 20.285 11.711 11.433) 26.064 3.389 ( 11.284 6.515 -1.783) 13.151 3.975 ( 29.254 16.890 -8.287) 34.782 4.756 ( 24.345 14.056 1.909) 28.176 5.243 ( -4.284 -2.473 -7.043) 8.607 5.784 ( 1.728 0.998 -1.653) 2.591 6.436 ( 2.331 1.346 -12.121) 12.416 6.573 ( 1.944 1.122 2.270) 3.192 6.635 ( -13.985 -8.074 -1.139) 16.189 7.246 ( 2.642 1.525 15.583) 15.879 10.910 ( -12.415 -7.168 -0.726) 14.354 11.041 ( -17.844 -10.302 -0.560) 20.612 11.843 ( -11.284 -6.515 -4.327) 13.730 12.973 ( 0.850 0.491 0.736) 1.226 14.471 ( 9.512 5.492 -1.524) 11.089 15.792 ( -0.035 -0.020 3.839) 3.840 18.886 ( 0.615 0.355 -0.039) 0.711 19.102 ( 1.162 0.671 -0.614) 1.476 38.817 ( 0.487 0.281 -1.100) 1.235 62.224 ( -22.408 -12.937 12.761) 28.850 ======================= Grid point 246 (33/146) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( 14.719 8.498 1.216) 17.039 2.572 ( 19.156 11.060 5.772) 22.860 3.637 ( 10.248 5.917 -0.830) 11.862 4.319 ( 0.081 0.047 -13.277) 13.277 5.219 ( 16.061 9.273 2.045) 18.658 5.375 ( 16.125 9.310 2.195) 18.748 5.826 ( 1.866 1.077 -1.271) 2.502 6.380 ( -6.740 -3.891 -4.054) 8.775 6.486 ( 0.965 0.557 -10.318) 10.378 6.609 ( 1.251 0.722 1.547) 2.117 7.283 ( 0.729 0.421 17.224) 17.244 10.614 ( -13.164 -7.600 0.074) 15.201 10.685 ( -13.278 -7.666 -4.347) 15.936 11.593 ( -10.718 -6.188 0.097) 12.376 13.009 ( 2.130 1.230 0.053) 2.460 14.641 ( 5.671 3.274 -1.051) 6.632 15.782 ( -0.685 -0.396 3.037) 3.138 18.900 ( 0.534 0.308 -0.084) 0.622 19.126 ( 0.942 0.544 0.037) 1.088 38.830 ( 0.634 0.366 -0.152) 0.747 61.781 ( -16.554 -9.558 4.871) 19.726 ======================= Grid point 247 (34/146) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( 9.310 5.375 -0.644) 10.769 2.976 ( 15.968 9.219 0.031) 18.439 3.840 ( 7.336 4.235 0.206) 8.473 4.154 ( -10.928 -6.309 -7.263) 14.560 5.484 ( 7.265 4.195 3.979) 9.285 5.775 ( 15.778 9.109 -0.600) 18.229 5.864 ( 1.413 0.816 -0.857) 1.843 6.317 ( 0.873 0.504 0.811) 1.294 6.507 ( 0.815 0.471 -11.542) 11.580 6.630 ( 0.656 0.379 0.624) 0.981 7.284 ( -0.554 -0.320 15.028) 15.042 10.340 ( -10.317 -5.957 0.878) 11.946 10.451 ( -7.089 -4.093 -6.028) 10.166 11.365 ( -9.037 -5.217 3.328) 10.952 13.061 ( 2.176 1.256 -0.593) 2.581 14.738 ( 3.039 1.754 0.340) 3.525 15.766 ( -0.669 -0.386 0.677) 1.027 18.910 ( 0.364 0.210 -0.119) 0.437 19.144 ( 0.614 0.354 0.308) 0.773 38.844 ( 0.529 0.305 0.551) 0.823 61.476 ( -10.198 -5.888 0.938) 11.814 ======================= Grid point 248 (35/146) ======================= q-point: ( 0.47 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( 2.860 1.651 -1.857) 3.789 3.251 ( 6.265 3.617 -7.789) 10.631 3.931 ( -6.204 -3.582 0.842) 7.213 3.959 ( 2.949 1.703 0.962) 3.539 5.587 ( 2.754 1.590 5.521) 6.371 5.886 ( 0.531 0.307 -0.618) 0.871 6.036 ( 7.362 4.250 -0.610) 8.522 6.358 ( 1.102 0.636 3.944) 4.144 6.519 ( 0.096 0.055 -12.076) 12.077 6.639 ( 0.092 0.053 -0.026) 0.109 7.260 ( -1.539 -0.889 11.142) 11.283 10.172 ( -4.024 -2.323 1.307) 4.827 10.369 ( -0.112 -0.065 -5.233) 5.234 11.200 ( -5.043 -2.911 4.372) 7.281 13.099 ( 1.004 0.580 -0.909) 1.474 14.790 ( 1.845 1.065 2.016) 2.933 15.747 ( -1.214 -0.701 -1.728) 2.225 18.916 ( 0.135 0.078 -0.135) 0.207 19.153 ( 0.155 0.090 0.366) 0.408 38.853 ( 0.257 0.148 0.927) 0.973 61.320 ( -3.513 -2.028 -0.673) 4.112 ======================= Grid point 249 (36/146) ======================= q-point: (-0.47 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.855 ( -3.880 -2.240 -2.189) 4.986 3.180 ( -11.161 -6.444 -9.883) 16.241 3.953 ( 6.493 3.749 1.645) 7.676 3.969 ( -2.036 -1.175 1.256) 2.665 5.625 ( 0.310 0.179 5.704) 5.715 5.887 ( -0.435 -0.251 -0.603) 0.785 6.109 ( -1.675 -0.967 3.810) 4.273 6.343 ( -1.534 -0.885 -1.568) 2.365 6.516 ( 0.198 0.114 -7.741) 7.744 6.633 ( -0.609 -0.352 -0.185) 0.727 7.213 ( -2.624 -1.515 8.561) 9.081 10.169 ( 3.835 2.214 1.229) 4.596 10.437 ( 5.690 3.285 -3.177) 7.298 11.154 ( 1.302 0.752 3.212) 3.547 13.102 ( -0.727 -0.420 -0.805) 1.163 14.829 ( 1.708 0.986 3.385) 3.918 15.702 ( -2.900 -1.674 -3.262) 4.674 18.916 ( -0.112 -0.065 -0.127) 0.182 19.151 ( -0.362 -0.209 0.298) 0.513 38.855 ( -0.096 -0.056 0.984) 0.991 61.318 ( 3.299 1.905 -0.749) 3.883 ======================= Grid point 250 (37/146) ======================= q-point: (-0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( -10.175 -5.875 -1.619) 11.860 2.846 ( -17.109 -9.878 -5.340) 20.464 3.870 ( -6.553 -3.783 1.084) 7.644 4.102 ( 4.600 2.656 -5.647) 7.753 5.566 ( -6.240 -3.603 2.561) 7.647 5.870 ( -1.034 -0.597 -0.715) 1.392 5.947 ( -11.649 -6.726 8.044) 15.673 6.326 ( 0.516 0.298 -9.868) 9.886 6.563 ( 3.867 2.233 0.733) 4.525 6.610 ( -1.461 -0.844 0.041) 1.688 7.148 ( -2.698 -1.558 9.239) 9.750 10.336 ( 10.461 6.039 0.767) 12.103 10.611 ( 9.341 5.393 -1.071) 10.839 11.265 ( 8.336 4.813 0.633) 9.647 13.068 ( -2.145 -1.238 -0.369) 2.504 14.871 ( 1.967 1.136 4.887) 5.389 15.608 ( -5.575 -3.219 -4.620) 7.924 18.911 ( -0.339 -0.196 -0.094) 0.402 19.137 ( -0.817 -0.472 0.105) 0.950 38.849 ( -0.440 -0.254 0.697) 0.863 61.470 ( 10.075 5.817 0.743) 11.658 ======================= Grid point 251 (38/146) ======================= q-point: (-0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -15.413 -8.899 -0.341) 17.801 2.429 ( -19.323 -11.156 -0.150) 22.313 3.681 ( -9.804 -5.660 0.536) 11.333 4.088 ( -7.293 -4.211 -12.658) 15.204 5.319 ( -16.344 -9.436 -0.448) 18.877 5.655 ( -11.400 -6.582 9.883) 16.461 5.845 ( -1.094 -0.631 -0.786) 1.487 6.390 ( 5.102 2.946 -13.305) 14.551 6.567 ( -2.274 -1.313 0.376) 2.652 6.648 ( 2.787 1.609 2.083) 3.834 7.119 ( 0.671 0.388 14.083) 14.104 10.619 ( 13.800 7.967 0.233) 15.937 10.853 ( 11.900 6.871 0.828) 13.766 11.519 ( 13.639 7.874 -2.122) 15.891 13.012 ( -2.541 -1.467 0.151) 2.938 14.915 ( 1.607 0.928 8.799) 8.993 15.447 ( -8.419 -4.861 -8.595) 12.976 18.901 ( -0.510 -0.294 -0.042) 0.590 19.115 ( -1.102 -0.636 -0.274) 1.301 38.836 ( -0.643 -0.371 0.020) 0.743 61.773 ( 16.568 9.565 4.639) 19.685 ======================= Grid point 252 (39/146) ======================= q-point: (-0.27 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( -19.849 -11.460 6.570) 23.843 2.004 ( -19.281 -11.132 1.200) 22.297 3.439 ( -11.185 -6.458 -0.153) 12.916 3.737 ( -23.342 -13.477 -12.517) 29.718 4.816 ( -26.740 -15.438 2.726) 30.997 5.513 ( -1.468 -0.847 -0.746) 1.851 5.822 ( -0.861 -0.497 -0.669) 1.198 6.489 ( 0.625 0.361 -14.008) 14.027 6.509 ( -2.772 -1.601 0.527) 3.244 6.740 ( 8.531 4.925 3.235) 10.368 7.159 ( 1.662 0.960 15.757) 15.874 10.934 ( 13.365 7.716 -0.007) 15.433 11.149 ( 14.182 8.188 2.009) 16.499 11.863 ( 16.201 9.354 -3.640) 19.058 12.963 ( -1.636 -0.945 0.414) 1.934 14.901 ( -5.045 -2.913 18.343) 19.246 15.262 ( -5.848 -3.376 -18.819) 19.994 18.888 ( -0.600 -0.346 0.017) 0.693 19.088 ( -1.205 -0.696 -0.946) 1.683 38.822 ( -0.564 -0.326 -0.961) 1.161 62.218 ( 22.530 13.008 12.579) 28.897 ======================= Grid point 253 (40/146) ======================= q-point: (-0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -21.743 -12.553 2.472) 25.228 1.545 ( -18.032 -10.411 16.023) 26.273 3.068 ( -34.458 -19.895 -5.812) 40.211 3.190 ( -10.415 -6.013 -0.687) 12.046 4.164 ( -29.723 -17.160 3.900) 34.541 5.547 ( 3.626 2.094 -13.685) 14.311 5.805 ( -0.671 -0.387 -0.402) 0.873 6.417 ( -5.471 -3.159 -13.333) 14.754 6.446 ( -2.686 -1.551 0.387) 3.126 7.047 ( 16.677 9.628 8.935) 21.228 7.146 ( -3.222 -1.860 10.247) 10.902 11.204 ( 10.043 5.798 0.240) 11.599 11.488 ( 15.217 8.785 0.312) 17.573 12.237 ( 16.342 9.435 -2.735) 19.068 12.945 ( 0.148 0.086 0.206) 0.268 14.611 ( -19.597 -11.315 9.336) 24.479 15.251 ( 3.986 2.301 -11.253) 12.158 18.874 ( -0.592 -0.342 0.070) 0.687 19.060 ( -1.352 -0.781 -2.096) 2.613 38.813 ( -0.159 -0.092 -1.873) 1.882 62.796 ( 28.604 16.514 27.169) 42.767 ======================= Grid point 254 (41/146) ======================= q-point: (-0.13 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -22.766 -13.144 3.264) 26.490 1.185 ( -13.432 -7.755 27.312) 31.408 2.220 ( -39.081 -22.563 4.507) 45.351 2.980 ( -7.905 -4.564 -0.951) 9.178 3.508 ( -27.085 -15.638 2.622) 31.385 5.649 ( 4.807 2.775 -22.738) 23.406 5.790 ( -0.649 -0.374 -0.227) 0.783 6.273 ( -7.120 -4.111 -15.744) 17.762 6.393 ( -1.897 -1.095 0.161) 2.196 6.957 ( -12.667 -7.313 -0.355) 14.631 7.509 ( 23.359 13.486 21.851) 34.713 11.382 ( 5.688 3.284 0.728) 6.608 11.807 ( 11.647 6.725 -7.819) 15.557 12.589 ( 14.363 8.292 0.632) 16.597 12.967 ( 1.618 0.934 -0.270) 1.888 14.041 ( -30.690 -17.719 -6.394) 36.010 15.414 ( 10.614 6.128 2.682) 12.546 18.862 ( -0.480 -0.277 0.107) 0.565 19.022 ( -2.227 -1.286 -3.970) 4.729 38.817 ( 0.522 0.302 -1.979) 2.069 63.552 ( 39.704 22.923 51.314) 68.812 ======================= Grid point 255 (42/146) ======================= q-point: (-0.07 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( -21.141 -12.206 4.812) 24.881 0.867 ( -20.605 -11.896 19.342) 30.662 1.416 ( -25.139 -14.514 34.279) 44.919 2.838 ( -4.483 -2.588 -1.123) 5.297 2.985 ( -17.625 -10.176 0.012) 20.351 5.745 ( 3.304 1.908 -27.499) 27.762 5.775 ( -0.731 -0.422 -0.360) 0.918 6.063 ( -13.450 -7.765 -20.178) 25.463 6.364 ( -0.558 -0.322 0.191) 0.672 6.585 ( -17.391 -10.041 -2.252) 20.207 8.147 ( 33.482 19.331 30.886) 49.484 11.467 ( 1.976 1.141 0.944) 2.470 11.897 ( -9.079 -5.242 -22.236) 24.584 12.863 ( 8.255 4.766 2.973) 9.986 13.008 ( 1.716 0.991 -0.530) 2.051 13.256 ( -33.214 -19.176 -11.185) 39.950 15.744 ( 17.783 10.267 10.708) 23.158 18.853 ( -0.280 -0.161 0.124) 0.346 18.944 ( -4.954 -2.860 -5.116) 7.674 38.839 ( 1.437 0.830 -0.620) 1.772 64.739 ( 67.589 39.023 66.212) 102.348 ======================= Grid point 257 (43/146) ======================= q-point: ( 0.07 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 18.082 20.794 5.467) 28.093 1.136 ( 10.509 12.588 27.248) 31.802 1.957 ( 20.931 39.756 9.976) 46.024 2.923 ( 2.762 8.432 -1.798) 9.054 3.350 ( 14.914 24.210 2.278) 28.526 5.666 ( -4.090 -5.054 -24.806) 25.644 5.762 ( -1.681 1.386 -1.017) 2.405 6.224 ( 3.684 6.899 -16.575) 18.328 6.414 ( 3.765 1.031 0.955) 4.019 6.850 ( 6.931 16.055 -2.964) 17.737 7.659 ( -14.783 -25.765 25.043) 38.852 11.394 ( -4.381 -3.487 0.086) 5.600 11.892 ( -3.235 -9.850 -10.998) 15.115 12.610 ( -14.051 -13.778 1.247) 19.718 12.986 ( 0.320 -2.419 -0.052) 2.441 13.747 ( 9.258 34.374 -8.996) 36.718 15.622 ( 6.238 -12.437 5.603) 14.999 18.859 ( 0.204 0.490 0.090) 0.539 19.010 ( 1.897 2.723 -4.583) 5.658 38.820 ( -0.477 -0.767 -1.764) 1.982 63.809 ( -26.116 -45.239 58.809) 78.658 ======================= Grid point 258 (44/146) ======================= q-point: ( 0.13 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 16.772 18.346 12.219) 27.698 1.497 ( 15.884 15.814 14.139) 26.501 2.787 ( 31.767 32.719 -0.795) 45.610 3.098 ( 6.182 11.847 -1.991) 13.510 3.910 ( 21.940 23.445 3.504) 32.301 5.513 ( -7.485 -5.339 -19.753) 21.787 5.757 ( -0.480 1.515 -1.464) 2.161 6.335 ( 3.058 4.610 -13.581) 14.665 6.491 ( 3.264 1.907 1.998) 4.276 7.061 ( 2.604 4.668 4.130) 6.755 7.201 ( -12.461 -14.909 13.292) 23.542 11.253 ( -7.237 -5.211 -0.760) 8.950 11.616 ( -12.821 -16.016 0.435) 20.520 12.234 ( -13.229 -11.882 -5.170) 18.518 12.968 ( 0.127 -1.687 0.515) 1.769 14.168 ( 7.112 23.068 -2.685) 24.289 15.662 ( 8.051 -7.591 1.974) 11.240 18.870 ( 0.374 0.655 0.041) 0.755 19.056 ( 1.482 1.139 -2.577) 3.183 38.811 ( -0.126 -0.097 -2.104) 2.110 63.039 ( -23.655 -27.370 34.640) 50.086 ======================= Grid point 259 (45/146) ======================= q-point: ( 0.20 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 18.114 14.676 13.715) 27.048 1.951 ( 14.965 19.848 4.220) 25.213 3.320 ( 8.356 12.054 -2.532) 14.884 3.646 ( 31.087 24.777 -6.218) 40.236 4.514 ( 22.751 20.022 3.421) 30.499 5.328 ( -8.004 -3.357 -11.613) 14.498 5.775 ( 0.730 1.621 -1.629) 2.411 6.418 ( 2.137 2.934 -12.312) 12.836 6.558 ( 2.026 2.356 2.437) 3.949 6.778 ( -13.721 -11.929 1.560) 18.248 7.204 ( 3.469 1.339 13.444) 13.949 11.041 ( -10.651 -6.904 -0.907) 12.726 11.203 ( -15.785 -15.490 1.255) 22.151 11.933 ( -9.704 -10.827 -5.514) 15.550 12.966 ( 0.697 0.245 0.671) 0.998 14.455 ( 4.405 15.946 -1.430) 16.605 15.711 ( 5.692 -6.766 3.050) 9.353 18.884 ( 0.417 0.795 -0.009) 0.898 19.087 ( 1.251 0.592 -1.079) 1.756 38.813 ( 0.275 0.241 -1.486) 1.530 62.434 ( -20.491 -19.774 17.529) 33.439 ======================= Grid point 260 (46/146) ======================= q-point: ( 0.27 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 15.681 15.438 6.966) 23.081 2.377 ( 14.350 16.799 3.460) 22.363 3.575 ( 7.692 11.752 -1.669) 14.144 4.247 ( 14.276 10.012 -12.723) 21.585 5.042 ( 18.179 14.677 2.062) 23.455 5.266 ( 4.061 5.182 0.126) 6.585 5.810 ( 1.416 1.569 -1.464) 2.571 6.439 ( -4.102 -4.526 -9.019) 10.893 6.498 ( -3.995 -1.819 -5.098) 6.727 6.614 ( 0.531 2.798 1.833) 3.387 7.252 ( 2.258 -1.089 16.734) 16.921 10.764 ( -12.935 -7.833 -0.236) 15.124 10.813 ( -13.287 -12.389 -2.683) 18.364 11.674 ( -8.621 -10.562 -1.672) 13.736 12.999 ( 1.556 2.461 0.323) 2.930 14.639 ( 2.057 10.544 -1.571) 10.857 15.725 ( 3.719 -6.266 3.614) 8.133 18.899 ( 0.330 0.888 -0.055) 0.949 19.112 ( 1.151 0.292 -0.217) 1.207 38.823 ( 0.547 0.316 -0.566) 0.848 61.949 ( -16.622 -14.447 7.634) 23.308 ======================= Grid point 261 (47/146) ======================= q-point: ( 0.33 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 6.823 16.537 0.836) 17.908 2.790 ( 16.776 11.005 2.605) 20.232 3.797 ( 5.770 9.052 -0.723) 10.759 4.300 ( -8.544 0.202 -10.273) 13.363 5.399 ( 10.055 8.711 3.616) 13.786 5.574 ( 17.569 9.681 0.636) 20.070 5.850 ( 1.454 1.223 -1.127) 2.209 6.306 ( -1.726 -3.543 -1.956) 4.399 6.502 ( 0.465 0.954 -10.269) 10.324 6.646 ( -0.206 2.926 1.076) 3.124 7.265 ( 1.241 -2.186 15.862) 16.060 10.470 ( -12.151 -6.990 0.456) 14.025 10.522 ( -8.482 -8.428 -5.295) 13.077 11.432 ( -7.652 -9.932 2.062) 12.707 13.060 ( 1.464 4.138 -0.266) 4.398 14.740 ( 0.550 6.008 -0.713) 6.075 15.723 ( 2.787 -5.099 2.016) 6.151 18.912 ( 0.134 0.915 -0.094) 0.929 19.132 ( 0.990 -0.007 0.198) 1.009 38.836 ( 0.622 0.183 0.215) 0.683 61.589 ( -11.674 -9.586 2.419) 15.298 ======================= Grid point 262 (48/146) ======================= q-point: ( 0.40 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( 0.590 13.057 -0.983) 13.108 3.135 ( 12.285 6.797 -2.888) 14.334 3.918 ( 1.072 0.751 0.185) 1.322 4.132 ( -11.334 7.284 -3.214) 13.851 5.563 ( 3.179 3.799 4.395) 6.623 5.876 ( 1.604 0.690 -0.673) 1.872 5.916 ( 11.572 4.783 -1.044) 12.565 6.309 ( 3.385 -1.656 3.109) 4.885 6.517 ( 0.337 0.584 -11.342) 11.362 6.665 ( -0.985 2.900 0.272) 3.075 7.252 ( 0.172 -2.994 12.267) 12.629 10.241 ( -7.601 -4.098 1.017) 8.695 10.368 ( -2.248 -3.963 -5.453) 7.105 11.231 ( -4.970 -8.210 4.096) 10.435 13.119 ( 0.039 4.700 -0.721) 4.756 14.788 ( 0.313 3.042 0.967) 3.208 15.718 ( 1.846 -4.218 -0.562) 4.638 18.920 ( -0.130 0.865 -0.117) 0.882 19.144 ( 0.681 -0.329 0.343) 0.831 38.847 ( 0.513 -0.051 0.700) 0.870 61.367 ( -5.901 -5.051 0.009) 7.768 ======================= Grid point 263 (49/146) ======================= q-point: ( 0.47 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.974 ( -5.931 8.563 -1.951) 10.597 3.268 ( -2.547 -0.786 -8.198) 8.620 3.897 ( 1.472 0.022 2.943) 3.291 4.096 ( -6.769 11.286 -0.331) 13.164 5.622 ( 1.015 1.857 5.616) 6.001 5.888 ( 0.118 -0.154 -0.646) 0.674 6.083 ( 4.407 0.535 1.253) 4.613 6.325 ( 0.981 -3.893 2.332) 4.642 6.520 ( -0.491 0.303 -9.903) 9.920 6.669 ( -1.752 2.723 -0.067) 3.239 7.214 ( -0.651 -3.795 8.561) 9.387 10.152 ( -0.287 0.223 1.191) 1.246 10.365 ( 3.980 -0.324 -3.831) 5.533 11.122 ( 0.241 -4.881 3.956) 6.287 13.146 ( -2.097 4.024 -0.813) 4.610 14.822 ( 0.874 2.151 2.479) 3.396 15.695 ( 0.181 -4.485 -2.510) 5.143 18.924 ( -0.412 0.740 -0.121) 0.856 19.148 ( 0.236 -0.623 0.337) 0.746 38.852 ( 0.264 -0.279 0.893) 0.972 61.291 ( 0.426 -0.973 -0.718) 1.282 ======================= Grid point 265 (50/146) ======================= q-point: (-0.47 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.879 ( -11.979 3.276 -1.951) 12.571 3.064 ( -16.125 -3.406 -5.691) 17.436 3.950 ( -0.209 -0.548 1.170) 1.309 4.101 ( -2.879 9.881 -2.855) 10.681 5.620 ( -2.798 -0.861 4.004) 4.960 5.880 ( -0.694 -0.476 -0.666) 1.073 6.045 ( -6.584 -5.555 6.114) 10.563 6.301 ( 1.366 -3.014 -4.829) 5.854 6.524 ( 1.225 0.801 -3.914) 4.179 6.661 ( -2.404 2.830 0.227) 3.721 7.156 ( -1.380 -3.998 7.502) 8.612 10.237 ( 7.272 4.466 0.889) 8.580 10.482 ( 8.822 1.141 -1.904) 9.097 11.157 ( 7.008 -0.338 2.116) 7.328 13.126 ( -3.902 2.498 -0.512) 4.661 14.866 ( 1.368 3.051 3.640) 4.943 15.628 ( -2.247 -5.859 -3.609) 7.239 18.921 ( -0.660 0.559 -0.101) 0.871 19.140 ( -0.266 -0.813 0.221) 0.883 38.850 ( -0.075 -0.437 0.798) 0.913 61.363 ( 7.139 2.541 -0.120) 7.579 ======================= Grid point 266 (51/146) ======================= q-point: (-0.40 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( -17.087 -3.855 -0.661) 17.529 2.716 ( -21.555 -0.170 -1.583) 21.613 3.840 ( -10.486 -0.098 0.604) 10.504 4.148 ( -2.366 2.503 -10.118) 10.688 5.481 ( -10.805 -4.879 0.504) 11.866 5.787 ( -12.461 -9.071 9.574) 18.144 5.861 ( -1.580 -0.661 -0.837) 1.907 6.326 ( 4.047 -0.079 -11.079) 11.795 6.571 ( 2.094 0.076 0.693) 2.207 6.648 ( -1.722 2.701 1.401) 3.496 7.108 ( -0.026 -1.937 10.763) 10.936 10.468 ( 12.493 7.050 0.381) 14.350 10.678 ( 12.655 1.390 -0.386) 12.737 11.346 ( 12.930 3.326 -0.411) 13.357 13.068 ( -4.513 0.850 -0.015) 4.592 14.928 ( 1.051 5.176 5.662) 7.743 15.498 ( -5.100 -7.876 -5.437) 10.845 18.913 ( -0.835 0.348 -0.062) 0.907 19.123 ( -0.708 -0.837 -0.034) 1.097 38.841 ( -0.404 -0.492 0.364) 0.733 61.583 ( 14.047 5.376 2.219) 15.203 ======================= Grid point 267 (52/146) ======================= q-point: (-0.33 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( -21.005 -6.668 3.797) 22.363 2.333 ( -24.266 0.582 0.822) 24.287 3.623 ( -13.886 -1.039 -0.162) 13.925 3.989 ( -16.368 -4.700 -14.272) 22.219 5.121 ( -23.162 -10.121 1.208) 25.305 5.537 ( -5.480 -5.586 5.728) 9.698 5.833 ( -1.138 -0.648 -0.842) 1.557 6.435 ( 6.205 1.437 -12.947) 14.429 6.564 ( -2.706 1.199 0.345) 2.980 6.662 ( 2.452 -0.511 1.227) 2.789 7.130 ( 2.622 0.822 15.748) 15.986 10.772 ( 14.149 7.195 0.054) 15.874 10.939 ( 15.973 2.040 0.995) 16.134 11.641 ( 16.751 4.213 -2.696) 17.482 13.000 ( -3.581 -0.161 0.338) 3.601 14.981 ( -2.889 5.445 12.953) 14.345 15.315 ( -5.736 -7.601 -12.839) 15.985 18.900 ( -0.911 0.145 -0.011) 0.923 19.101 ( -1.008 -0.682 -0.502) 1.316 38.828 ( -0.557 -0.423 -0.428) 0.820 61.943 ( 20.841 7.318 7.449) 23.311 ======================= Grid point 268 (53/146) ======================= q-point: (-0.27 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( -21.851 -4.872 11.068) 24.974 1.896 ( -26.677 -0.737 2.337) 26.790 3.362 ( -14.670 -2.605 -1.337) 14.959 3.504 ( -31.514 -8.125 -9.901) 34.017 4.545 ( -30.510 -11.211 4.057) 32.757 5.488 ( 2.941 -2.064 -7.174) 8.024 5.809 ( -0.779 -0.902 -0.730) 1.398 6.457 ( -2.745 -2.008 -10.729) 11.255 6.516 ( -4.514 1.027 -1.346) 4.821 6.827 ( 15.448 3.307 4.243) 16.358 7.167 ( -0.102 -0.013 13.781) 13.781 11.065 ( 12.431 5.089 -0.057) 13.433 11.258 ( 18.378 3.007 1.777) 18.707 11.980 ( 18.778 2.358 -3.762) 19.296 12.954 ( -1.445 -0.149 0.284) 1.480 14.815 ( -15.587 -7.726 11.594) 20.906 15.269 ( 1.048 6.384 -12.208) 13.816 18.885 ( -0.879 -0.012 0.038) 0.880 19.077 ( -1.225 -0.411 -1.307) 1.838 38.816 ( -0.389 -0.244 -1.399) 1.473 62.431 ( 27.450 8.025 17.418) 33.486 ======================= Grid point 269 (54/146) ======================= q-point: (-0.20 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -24.982 -1.029 12.443) 27.929 1.434 ( -22.667 -0.334 11.810) 25.561 2.768 ( -41.652 -8.806 -2.381) 42.639 3.123 ( -12.621 -1.650 -1.274) 12.792 3.910 ( -32.120 -7.394 3.850) 33.184 5.560 ( 6.440 -0.866 -18.137) 19.266 5.787 ( -0.497 -1.463 -0.673) 1.686 6.355 ( -5.952 -2.365 -13.310) 14.771 6.452 ( -4.068 1.611 0.542) 4.409 7.086 ( -6.293 -2.377 4.998) 8.380 7.199 ( 20.876 3.929 13.856) 25.362 11.279 ( 8.809 1.423 0.049) 8.924 11.607 ( 18.000 3.476 -1.024) 18.361 12.313 ( 19.490 -1.295 -2.489) 19.691 12.951 ( 0.810 0.546 -0.030) 0.977 14.366 ( -24.399 -12.893 0.447) 27.600 15.406 ( 3.241 12.752 -2.530) 13.399 18.871 ( -0.744 -0.091 0.074) 0.753 19.050 ( -1.715 -0.142 -2.649) 3.159 38.812 ( 0.116 -0.044 -2.072) 2.075 63.038 ( 35.589 6.904 34.604) 50.117 ======================= Grid point 274 (55/146) ======================= q-point: ( 0.13 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 13.590 17.927 14.066) 26.531 1.918 ( 15.422 23.621 3.828) 28.468 3.313 ( 8.583 16.643 -4.040) 19.157 3.469 ( 20.061 27.851 -6.125) 34.866 4.418 ( 14.919 27.442 4.567) 31.567 5.425 ( -6.594 -2.916 -11.296) 13.401 5.789 ( -0.276 1.593 -1.181) 2.002 6.425 ( 1.049 4.003 -12.123) 12.810 6.541 ( 3.239 3.114 1.666) 4.793 6.851 ( -10.185 -15.172 3.749) 18.654 7.171 ( 1.753 1.444 12.445) 12.650 11.112 ( -6.335 -9.491 -0.510) 11.423 11.274 ( -11.854 -17.820 1.785) 21.477 11.978 ( -10.095 -14.116 -4.685) 17.976 12.956 ( 0.837 0.650 0.264) 1.092 14.614 ( -0.148 21.364 0.971) 21.386 15.486 ( 9.754 -9.674 -0.702) 13.755 18.885 ( 0.460 0.892 0.027) 1.004 19.075 ( 0.858 0.874 -1.376) 1.842 38.813 ( 0.074 0.287 -1.592) 1.620 62.514 ( -14.654 -25.578 19.505) 35.347 ======================= Grid point 275 (56/146) ======================= q-point: ( 0.20 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 15.528 16.302 8.805) 24.174 2.393 ( 12.340 24.063 3.432) 27.259 3.579 ( 6.856 13.274 -2.754) 15.192 4.077 ( 20.148 18.166 -12.577) 29.902 4.922 ( 15.346 21.015 4.501) 26.409 5.317 ( -4.088 2.881 -2.588) 5.631 5.809 ( 0.658 1.659 -1.332) 2.227 6.447 ( -1.530 -2.335 -11.557) 11.890 6.566 ( -6.767 -4.471 -1.005) 8.173 6.627 ( 1.330 1.988 1.598) 2.877 7.197 ( 1.959 -2.026 15.763) 16.013 10.873 ( -10.160 -11.306 1.529) 15.277 10.900 ( -12.084 -13.726 -2.874) 18.512 11.692 ( -7.887 -13.409 -2.489) 15.755 12.997 ( 1.911 3.033 0.360) 3.603 14.778 ( -2.350 15.992 -1.351) 16.220 15.538 ( 8.039 -10.206 2.743) 13.278 18.903 ( 0.429 1.123 -0.016) 1.202 19.096 ( 0.906 0.380 -0.482) 1.094 38.819 ( 0.287 0.367 -0.812) 0.937 62.048 ( -13.961 -18.963 9.489) 25.388 ======================= Grid point 276 (57/146) ======================= q-point: ( 0.27 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( 15.366 13.648 4.804) 21.106 2.796 ( 7.124 23.517 1.919) 24.647 3.796 ( 5.225 8.739 -2.194) 10.416 4.405 ( 2.451 8.373 -12.530) 15.268 5.324 ( 11.093 13.646 4.074) 18.052 5.421 ( 9.634 9.253 1.999) 13.507 5.839 ( 1.127 1.129 -1.161) 1.973 6.310 ( -4.314 -6.280 -5.036) 9.134 6.517 ( -0.855 1.547 -7.570) 7.773 6.678 ( 0.575 3.388 1.547) 3.769 7.206 ( 2.205 -3.451 15.364) 15.901 10.572 ( -9.347 -11.053 -1.370) 14.540 10.604 ( -11.409 -8.976 -2.512) 14.733 11.438 ( -6.692 -13.173 0.945) 14.805 13.077 ( 2.354 5.433 0.093) 5.922 14.850 ( -4.051 10.164 -2.050) 11.132 15.570 ( 6.925 -8.809 3.178) 11.647 18.921 ( 0.209 1.333 -0.052) 1.351 19.114 ( 0.934 -0.113 0.030) 0.942 38.829 ( 0.433 0.189 -0.103) 0.484 61.675 ( -11.188 -13.107 3.786) 17.644 ======================= Grid point 277 (58/146) ======================= q-point: ( 0.33 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( 13.277 10.235 1.013) 16.794 3.080 ( 0.270 20.586 0.007) 20.587 3.907 ( 1.775 1.057 -0.751) 2.199 4.423 ( -9.320 13.218 -6.095) 17.284 5.552 ( 4.150 6.754 3.608) 8.710 5.729 ( 14.442 5.776 -0.090) 15.555 5.866 ( 1.234 0.324 -0.956) 1.594 6.237 ( 1.302 -3.734 0.511) 3.988 6.524 ( -0.107 1.508 -8.920) 9.047 6.712 ( -0.447 3.378 0.694) 3.478 7.200 ( 1.462 -4.348 12.135) 12.973 10.336 ( -9.026 -6.666 0.782) 11.248 10.376 ( -4.750 -5.895 -5.008) 9.077 11.211 ( -4.797 -12.333 3.421) 13.668 13.171 ( 1.109 6.889 -0.322) 6.985 14.856 ( -3.631 5.512 -0.607) 6.628 15.600 ( 5.484 -7.050 0.876) 8.975 18.935 ( -0.152 1.457 -0.074) 1.467 19.126 ( 0.884 -0.604 0.261) 1.102 38.837 ( 0.481 -0.113 0.361) 0.612 61.415 ( -7.041 -7.878 0.968) 10.610 ======================= Grid point 278 (59/146) ======================= q-point: ( 0.40 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( -4.899 10.473 -4.494) 12.404 3.268 ( 4.861 10.449 0.418) 11.532 3.895 ( -1.467 -1.260 2.055) 2.822 4.402 ( -11.032 17.652 -3.034) 21.036 5.632 ( 0.672 3.191 4.181) 5.302 5.880 ( 0.567 -0.254 -0.673) 0.916 5.971 ( 9.478 0.858 -0.023) 9.517 6.241 ( 2.964 -5.407 3.249) 6.969 6.537 ( -0.421 1.687 -8.843) 9.012 6.730 ( -1.366 3.369 0.349) 3.653 7.168 ( 0.507 -5.421 7.802) 9.514 10.177 ( -3.657 -2.528 0.821) 4.521 10.310 ( 0.974 -1.652 -3.578) 4.059 11.050 ( -0.567 -9.972 4.105) 10.798 13.236 ( -1.665 6.725 -0.566) 6.951 14.853 ( -1.588 3.699 1.106) 4.175 15.609 ( 3.336 -6.703 -1.502) 7.637 18.943 ( -0.567 1.429 -0.082) 1.539 19.131 ( 0.695 -0.983 0.321) 1.246 38.842 ( 0.423 -0.383 0.586) 0.818 61.283 ( -1.963 -3.481 -0.144) 3.999 ======================= Grid point 279 (60/146) ======================= q-point: (-0.53 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.112 ( -10.957 2.352 -4.562) 12.099 3.328 ( -10.336 9.992 0.047) 14.376 3.891 ( 2.850 -1.283 1.688) 3.552 4.380 ( -11.604 16.623 -3.265) 20.534 5.653 ( -1.095 1.186 3.942) 4.260 5.880 ( 0.021 -0.684 -0.722) 0.995 6.053 ( 0.371 -4.025 4.065) 5.732 6.219 ( 2.678 -6.186 -0.210) 6.744 6.539 ( -1.156 1.720 -6.037) 6.383 6.733 ( -2.126 3.400 0.483) 4.039 7.118 ( 0.206 -5.558 5.124) 7.562 10.174 ( 3.815 1.836 0.730) 4.296 10.360 ( 5.397 -0.170 -1.935) 5.736 11.017 ( 6.021 -5.462 3.166) 8.724 13.240 ( -4.655 4.966 -0.446) 6.822 14.884 ( 0.619 4.479 2.179) 5.019 15.574 ( 0.652 -7.662 -2.705) 8.151 18.944 ( -0.931 1.219 -0.074) 1.535 19.130 ( 0.352 -1.135 0.276) 1.220 38.843 ( 0.241 -0.527 0.623) 0.851 61.281 ( 3.837 -0.081 -0.194) 3.843 ======================= Grid point 280 (61/146) ======================= q-point: (-0.47 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( -15.774 -2.296 -2.183) 16.089 3.140 ( -21.648 9.310 1.448) 23.609 3.917 ( 0.742 -2.899 -1.047) 3.171 4.332 ( -11.184 12.910 -6.672) 18.337 5.594 ( -6.332 -1.592 1.703) 6.747 5.864 ( -2.081 -1.972 1.182) 3.101 5.896 ( -8.054 -8.618 5.279) 12.923 6.244 ( 4.509 -2.429 -5.567) 7.564 6.548 ( 0.634 1.439 -1.470) 2.153 6.721 ( -2.914 2.584 0.787) 3.974 7.078 ( 0.655 -3.116 6.889) 7.590 10.332 ( 10.319 4.776 0.408) 11.378 10.482 ( 9.665 -0.992 -1.311) 9.804 11.146 ( 12.111 -0.597 1.548) 12.224 13.180 ( -6.389 2.460 -0.045) 6.847 14.964 ( 2.040 7.167 2.920) 8.003 15.475 ( -2.504 -9.469 -3.135) 10.284 18.936 ( -1.166 0.863 -0.052) 1.452 19.121 ( -0.088 -1.010 0.138) 1.023 38.840 ( -0.051 -0.528 0.452) 0.697 61.411 ( 10.218 2.233 0.848) 10.493 ======================= Grid point 281 (62/146) ======================= q-point: (-0.40 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( -19.855 -2.679 1.848) 20.120 2.803 ( -26.136 5.910 2.282) 26.893 3.824 ( -8.837 -1.849 -1.786) 9.203 4.231 ( -13.054 6.232 -12.816) 19.327 5.385 ( -15.861 -4.583 0.055) 16.510 5.599 ( -10.501 -9.452 9.013) 16.759 5.847 ( -1.113 -0.743 -0.835) 1.577 6.326 ( 6.889 -0.045 -10.226) 12.330 6.577 ( 1.377 0.038 -0.176) 1.388 6.680 ( -3.685 0.575 0.486) 3.761 7.093 ( 2.469 0.739 12.893) 13.148 10.593 ( 13.914 4.844 0.599) 14.745 10.676 ( 14.415 -1.078 -1.538) 14.537 11.393 ( 15.583 1.556 -0.384) 15.666 13.084 ( -6.084 0.459 0.309) 6.109 15.085 ( 0.785 10.573 6.410) 12.389 15.305 ( -4.588 -11.368 -6.159) 13.719 18.922 ( -1.244 0.460 -0.023) 1.326 19.108 ( -0.519 -0.645 -0.132) 0.839 38.832 ( -0.346 -0.416 -0.009) 0.541 61.671 ( 16.897 3.317 3.660) 17.605 ======================= Grid point 282 (63/146) ======================= q-point: (-0.33 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( -22.246 -0.645 7.096) 23.359 2.381 ( -27.986 2.622 3.171) 28.287 3.602 ( -14.659 -1.465 -2.261) 14.904 3.961 ( -24.551 2.640 -13.702) 28.239 4.954 ( -26.721 -5.872 3.923) 27.638 5.427 ( -1.130 -5.695 0.044) 5.806 5.819 ( -1.311 -0.703 -0.996) 1.791 6.448 ( 4.122 0.123 -11.966) 12.657 6.602 ( -2.223 2.082 0.703) 3.126 6.629 ( 5.022 -2.610 0.476) 5.680 7.154 ( 2.244 1.653 15.674) 15.920 10.878 ( 14.411 2.890 0.768) 14.718 10.945 ( 18.236 -1.104 -0.717) 18.283 11.687 ( 17.049 0.853 -2.635) 17.273 12.997 ( -3.924 -0.156 0.361) 3.944 14.984 ( -13.082 -8.561 5.212) 16.480 15.301 ( 4.308 9.381 -4.688) 11.338 18.904 ( -1.178 0.126 0.005) 1.184 19.092 ( -0.864 -0.160 -0.601) 1.065 38.821 ( -0.466 -0.239 -0.759) 0.922 62.046 ( 23.413 2.841 9.419) 25.396 ======================= Grid point 290 (64/146) ======================= q-point: ( 0.20 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.543 ( 12.069 16.549 4.178) 20.905 2.869 ( 13.230 23.746 3.623) 27.423 3.794 ( 3.671 7.456 -3.353) 8.961 4.363 ( 13.468 11.834 -13.730) 22.581 5.315 ( 8.066 17.996 3.384) 20.009 5.443 ( -0.786 9.527 4.572) 10.597 5.836 ( 0.355 1.055 -0.841) 1.395 6.322 ( -4.515 -6.962 -8.185) 11.656 6.556 ( -1.900 0.836 -3.647) 4.196 6.687 ( 2.069 3.211 1.190) 4.001 7.135 ( 1.467 -3.871 14.393) 14.976 10.616 ( -9.062 -12.103 0.805) 15.141 10.667 ( -7.740 -11.997 -3.340) 14.663 11.416 ( -7.019 -14.350 0.217) 15.976 13.085 ( 3.095 5.795 0.337) 6.579 15.060 ( -6.870 12.267 -2.771) 14.330 15.333 ( 9.183 -10.040 3.402) 14.025 18.926 ( 0.685 1.247 -0.015) 1.423 19.102 ( 0.323 0.229 -0.113) 0.412 38.826 ( 0.090 0.328 -0.200) 0.395 61.705 ( -8.878 -15.608 4.303) 18.464 ======================= Grid point 291 (65/146) ======================= q-point: ( 0.27 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( 11.791 13.014 1.719) 17.645 3.267 ( 5.088 23.561 2.712) 24.256 3.870 ( 2.234 -0.843 -1.981) 3.102 4.634 ( 3.128 14.381 -9.297) 17.407 5.563 ( 3.485 10.258 4.747) 11.828 5.588 ( 8.069 7.168 1.102) 10.849 5.849 ( 0.679 -0.113 -0.539) 0.874 6.203 ( -2.244 -4.922 -2.765) 6.075 6.550 ( -0.577 2.010 -5.374) 5.767 6.738 ( 0.743 2.627 0.506) 2.776 7.125 ( 1.884 -4.581 11.064) 12.122 10.387 ( -6.388 -7.921 0.179) 10.177 10.427 ( -7.658 -8.156 -3.649) 11.768 11.166 ( -5.724 -14.140 2.746) 15.500 13.206 ( 3.051 7.379 0.095) 7.985 15.016 ( -7.727 6.387 -2.700) 10.382 15.404 ( 8.440 -7.400 2.642) 11.532 18.950 ( 0.352 1.590 -0.024) 1.629 19.107 ( 0.435 -0.499 0.153) 0.679 38.830 ( 0.173 -0.010 0.133) 0.218 61.446 ( -6.681 -9.997 1.632) 12.134 ======================= Grid point 292 (66/146) ======================= q-point: ( 0.33 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.185 ( 8.664 9.080 -1.187) 12.606 3.467 ( -4.627 16.539 0.557) 17.183 3.895 ( 1.752 0.137 2.781) 3.289 4.759 ( -7.368 19.067 -5.506) 21.170 5.660 ( 0.356 4.181 2.760) 5.023 5.798 ( 10.691 1.322 0.371) 10.779 5.861 ( 1.170 -0.670 -0.365) 1.397 6.143 ( 1.056 -6.194 1.745) 6.521 6.569 ( -0.439 3.182 -6.035) 6.837 6.770 ( 0.140 2.467 0.188) 2.478 7.098 ( 0.911 -5.917 6.898) 9.134 10.214 ( -5.047 -5.602 0.485) 7.556 10.305 ( -1.855 -0.966 -2.915) 3.588 10.957 ( -2.431 -13.300 3.889) 14.069 13.316 ( 0.767 7.372 -0.175) 7.414 14.955 ( -5.306 4.790 -0.625) 7.175 15.457 ( 6.011 -7.354 -0.242) 9.501 18.968 ( -0.271 1.841 -0.023) 1.861 19.108 ( 0.633 -1.166 0.257) 1.352 38.832 ( 0.265 -0.314 0.267) 0.489 61.285 ( -3.283 -5.319 0.518) 6.272 ======================= Grid point 293 (67/146) ======================= q-point: ( 0.40 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.284 ( -5.837 2.887 -4.789) 8.083 3.541 ( -0.192 11.878 2.724) 12.188 3.897 ( -4.184 2.213 4.178) 6.314 4.773 ( -12.638 19.081 -4.860) 23.397 5.685 ( -0.725 2.185 2.654) 3.514 5.868 ( 0.467 -0.930 -0.476) 1.144 5.952 ( 7.065 -2.974 1.943) 7.908 6.098 ( 2.528 -8.582 1.697) 9.106 6.587 ( -1.416 3.231 -4.739) 5.908 6.790 ( -0.913 2.646 0.710) 2.888 7.048 ( 0.881 -6.279 3.042) 7.033 10.139 ( 0.679 -1.301 0.361) 1.512 10.310 ( 1.099 1.623 -1.166) 2.280 10.851 ( 4.299 -9.919 3.561) 11.382 13.362 ( -3.074 5.609 -0.234) 6.400 14.943 ( -1.947 5.627 0.645) 5.989 15.460 ( 3.344 -8.304 -1.891) 9.150 18.975 ( -0.982 1.727 -0.016) 1.987 19.107 ( 0.770 -1.423 0.264) 1.639 38.833 ( 0.304 -0.458 0.308) 0.630 61.230 ( 1.028 -1.870 0.220) 2.146 ======================= Grid point 295 (68/146) ======================= q-point: (-0.53 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.118 ( -13.377 0.036 -2.671) 13.641 3.583 ( -14.785 13.163 4.826) 20.375 3.833 ( 2.005 -4.711 -0.493) 5.143 4.709 ( -14.945 15.616 -6.375) 22.535 5.671 ( -3.317 0.819 1.786) 3.855 5.860 ( 0.075 -1.316 -0.419) 1.383 5.907 ( -3.540 -10.238 4.944) 11.908 6.124 ( 6.263 -2.905 -0.933) 6.967 6.582 ( -2.167 2.166 -2.572) 4.000 6.784 ( -2.122 1.185 0.180) 2.437 7.026 ( 2.056 -2.658 3.518) 4.865 10.212 ( 7.341 1.697 0.288) 7.540 10.356 ( 3.768 -0.358 -1.049) 3.927 10.923 ( 11.565 -3.621 2.840) 12.447 13.321 ( -6.537 2.909 -0.028) 7.155 15.002 ( 1.476 7.205 0.885) 7.408 15.405 ( 0.037 -8.972 -1.906) 9.173 18.968 ( -1.442 1.153 -0.010) 1.846 19.107 ( 0.603 -1.091 0.212) 1.264 38.834 ( 0.205 -0.424 0.301) 0.559 61.284 ( 6.161 0.234 0.473) 6.184 ======================= Grid point 296 (69/146) ======================= q-point: (-0.47 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.855 ( -17.344 0.215 0.431) 17.350 3.302 ( -25.282 4.597 4.473) 26.083 3.858 ( 1.605 -1.935 -3.171) 4.047 4.568 ( -16.044 9.653 -9.608) 21.045 5.569 ( -9.059 -0.619 0.501) 9.094 5.687 ( -9.946 -9.853 7.231) 15.757 5.850 ( -0.097 -0.750 -0.420) 0.865 6.210 ( 6.034 -1.062 -4.954) 7.879 6.567 ( -0.656 0.122 -1.756) 1.878 6.745 ( -3.006 0.036 -0.117) 3.008 7.063 ( 2.538 1.709 8.978) 9.485 10.400 ( 11.768 1.290 1.068) 11.886 10.456 ( 9.742 -1.171 -3.163) 10.310 11.141 ( 15.025 0.347 1.993) 15.161 13.211 ( -7.863 0.637 0.236) 7.892 15.129 ( 4.652 6.558 -1.004) 8.103 15.284 ( -4.521 -6.952 0.707) 8.323 18.950 ( -1.546 0.453 -0.010) 1.612 19.106 ( 0.150 -0.449 0.098) 0.484 38.832 ( -0.046 -0.274 0.170) 0.325 61.444 ( 11.954 0.945 1.583) 12.095 ======================= Grid point 307 (70/146) ======================= q-point: ( 0.27 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( 8.645 11.411 -0.590) 14.328 3.678 ( -0.882 14.955 1.601) 15.067 3.813 ( 6.829 -1.750 2.715) 7.554 4.915 ( 10.220 12.871 -8.024) 18.289 5.691 ( 3.550 3.537 1.579) 5.254 5.725 ( -2.912 6.129 3.386) 7.583 5.842 ( -0.125 -0.225 0.081) 0.270 6.100 ( -2.924 -5.816 -0.086) 6.510 6.601 ( 1.043 3.036 -2.615) 4.141 6.782 ( 0.515 1.949 -1.065) 2.280 7.032 ( 0.235 -4.707 5.558) 7.287 10.230 ( -4.296 -7.460 0.361) 8.616 10.338 ( -2.418 -1.019 -1.975) 3.284 10.895 ( -6.202 -12.938 3.381) 14.741 13.348 ( 3.553 6.459 0.089) 7.373 15.086 ( -3.155 0.532 -1.903) 3.723 15.306 ( 2.400 -2.170 0.740) 3.319 18.981 ( 0.871 1.545 0.021) 1.774 19.095 ( -0.391 -0.779 0.194) 0.893 38.829 ( -0.114 -0.128 0.146) 0.225 61.287 ( -3.468 -6.095 0.786) 7.056 ======================= Grid point 308 (71/146) ======================= q-point: ( 0.33 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.354 ( 3.991 8.166 -1.834) 9.272 3.611 ( -4.172 -1.629 -1.205) 4.638 4.006 ( 1.523 9.688 8.454) 12.947 5.119 ( -4.123 16.319 -6.504) 18.044 5.716 ( -0.698 1.721 1.236) 2.231 5.794 ( 6.455 -1.510 1.556) 6.809 5.846 ( 0.929 -0.566 0.297) 1.128 5.993 ( -1.059 -8.517 1.437) 8.702 6.643 ( -0.530 3.796 -1.931) 4.292 6.813 ( 0.779 2.223 -0.566) 2.423 6.976 ( -0.060 -6.168 2.083) 6.511 10.124 ( -1.481 -3.361 0.023) 3.673 10.343 ( -0.262 4.732 -0.110) 4.740 10.700 ( -0.776 -12.460 3.393) 12.937 13.439 ( 0.276 4.677 0.003) 4.685 15.055 ( -3.746 5.561 -0.793) 6.751 15.312 ( 3.868 -7.286 -1.015) 8.311 19.006 ( -0.212 2.008 0.053) 2.020 19.080 ( 0.309 -1.631 0.209) 1.673 38.826 ( 0.075 -0.267 0.074) 0.287 61.207 ( -0.844 -2.604 0.608) 2.804 ======================= Grid point 309 (72/146) ======================= q-point: (-0.60 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.333 ( -10.407 2.102 -2.258) 10.855 3.650 ( 7.542 0.053 -0.648) 7.569 3.988 ( -12.019 4.890 8.306) 15.406 5.102 ( -13.599 12.287 -6.867) 19.572 5.725 ( -1.257 2.098 1.214) 2.730 5.821 ( 1.364 -9.312 2.505) 9.739 5.847 ( -0.171 -1.025 0.306) 1.083 5.980 ( 7.378 -2.157 0.880) 7.737 6.648 ( -2.571 2.145 -1.100) 3.524 6.821 ( -1.945 0.098 -0.541) 2.021 6.955 ( 3.610 -1.935 1.152) 4.254 10.123 ( 3.620 -0.377 -0.001) 3.639 10.356 ( -2.843 1.909 0.341) 3.441 10.690 ( 10.391 -5.070 3.067) 11.962 13.440 ( -4.090 2.044 0.028) 4.573 15.066 ( -1.727 5.785 -0.422) 6.052 15.300 ( 3.072 -6.705 -1.406) 7.509 19.006 ( -1.621 1.183 0.058) 2.008 19.080 ( 1.228 -1.067 0.200) 1.639 38.826 ( 0.215 -0.210 0.078) 0.311 61.207 ( 2.650 -0.555 0.601) 2.773 ======================= Grid point 323 (73/146) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.508 ( -3.391 -6.781 -1.489) 7.726 3.508 ( 3.391 6.781 -1.489) 7.726 4.123 ( -0.000 -0.000 9.990) 9.990 5.316 ( -0.000 -0.000 -7.304) 7.304 5.745 ( -0.505 -1.011 0.725) 1.343 5.745 ( 0.505 1.011 0.725) 1.343 5.865 ( -1.421 -2.842 1.432) 3.486 5.865 ( 1.421 2.842 1.432) 3.486 6.687 ( -0.000 -0.000 0.627) 0.627 6.872 ( -1.766 -3.532 -0.641) 4.000 6.872 ( 1.766 3.532 -0.641) 4.000 10.090 ( -0.000 -0.000 -0.142) 0.142 10.483 ( -4.107 -8.214 2.061) 9.412 10.483 ( 4.107 8.214 2.061) 9.412 13.487 ( -0.000 -0.000 0.078) 0.078 15.175 ( -2.901 -5.802 -1.091) 6.579 15.175 ( 2.901 5.802 -1.091) 6.579 19.045 ( -0.861 -1.722 0.136) 1.930 19.045 ( 0.861 1.722 0.136) 1.930 38.823 ( -0.000 -0.000 -0.022) 0.022 61.182 ( -0.000 -0.000 0.714) 0.714 ======================= Grid point 482 (74/146) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 0.000 0.000 6.835) 6.835 0.441 ( 0.000 0.000 6.835) 6.835 2.312 ( -0.000 0.000 49.866) 49.866 2.746 ( 0.000 -0.000 -1.535) 1.535 2.746 ( 0.000 0.000 -1.535) 1.535 5.071 ( -0.000 0.000 -38.291) 38.291 5.741 ( 0.000 0.000 -0.722) 0.722 5.741 ( 0.000 0.000 -0.722) 0.722 6.382 ( 0.000 0.000 0.581) 0.581 6.382 ( 0.000 0.000 0.581) 0.581 8.985 ( 0.000 0.000 9.185) 9.185 11.494 ( 0.000 0.000 0.651) 0.651 11.494 ( 0.000 0.000 0.651) 0.651 12.804 ( 0.000 -0.000 0.291) 0.291 13.028 ( 0.000 0.000 -0.342) 0.342 13.028 ( 0.000 0.000 -0.342) 0.342 16.036 ( -0.000 0.000 0.433) 0.433 18.852 ( 0.000 0.000 0.118) 0.118 18.852 ( 0.000 0.000 0.118) 0.118 38.866 ( 0.000 0.000 0.029) 0.029 65.966 ( 0.000 -0.000 -0.042) 0.042 ======================= Grid point 483 (75/146) ======================= q-point: ( 0.07 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 19.999 11.546 3.559) 23.366 0.984 ( 34.958 20.183 5.342) 40.718 2.219 ( -2.199 -1.270 33.651) 33.746 2.774 ( 3.277 1.892 -1.238) 3.982 3.070 ( 22.339 12.897 9.103) 27.354 5.064 ( -0.645 -0.372 -36.066) 36.073 5.726 ( -0.577 -0.333 -0.302) 0.731 5.848 ( 6.832 3.945 -6.086) 9.964 6.420 ( 2.389 1.379 0.136) 2.762 6.550 ( 14.472 8.355 1.403) 16.770 8.569 ( -29.793 -17.201 13.146) 36.828 11.445 ( -3.509 -2.026 0.925) 4.156 11.713 ( 10.372 5.988 -3.774) 12.557 12.860 ( -14.384 -8.305 0.218) 16.611 13.028 ( -0.524 -0.303 -0.511) 0.792 13.087 ( 23.992 13.852 -1.473) 27.742 15.905 ( -8.719 -5.034 1.337) 10.157 18.855 ( 0.222 0.128 0.124) 0.284 18.894 ( 3.113 1.797 -1.021) 3.736 38.836 ( -2.174 -1.255 0.075) 2.512 65.429 ( -41.857 -24.166 14.595) 50.487 ======================= Grid point 484 (76/146) ======================= q-point: ( 0.13 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 21.033 12.143 3.044) 24.476 1.689 ( 23.142 13.361 15.586) 30.935 2.377 ( 18.981 10.959 7.193) 23.068 2.896 ( 7.393 4.268 -1.132) 8.611 3.652 ( 27.808 16.055 11.891) 34.241 5.047 ( -0.635 -0.367 -29.031) 29.041 5.718 ( 0.018 0.010 -0.166) 0.168 6.002 ( 6.458 3.728 -8.890) 11.603 6.484 ( 3.033 1.751 0.101) 3.504 6.931 ( 16.687 9.634 2.232) 19.398 7.858 ( -30.596 -17.665 12.520) 37.482 11.333 ( -6.436 -3.716 0.706) 7.466 11.807 ( -1.573 -0.908 0.211) 1.828 12.403 ( -23.972 -13.841 -1.536) 27.724 13.008 ( -1.080 -0.624 -0.245) 1.271 13.716 ( 26.924 15.545 -1.027) 31.107 15.754 ( -3.419 -1.974 -2.103) 4.473 18.862 ( 0.423 0.244 0.107) 0.500 18.969 ( 3.219 1.858 -1.867) 4.159 38.791 ( -1.352 -0.781 -0.476) 1.632 64.347 ( -48.998 -28.289 25.067) 61.882 ======================= Grid point 485 (77/146) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 19.469 11.241 2.519) 22.622 2.060 ( 13.229 7.638 19.482) 24.756 3.002 ( 30.935 17.860 -14.386) 38.509 3.104 ( 10.676 6.164 -0.871) 12.358 4.294 ( 28.055 16.197 11.752) 34.461 5.052 ( 1.654 0.955 -17.076) 17.182 5.729 ( 0.925 0.534 -0.303) 1.110 6.135 ( 5.206 3.006 -8.294) 10.243 6.551 ( 2.708 1.564 0.286) 3.140 7.118 ( -15.089 -8.712 5.653) 18.318 7.352 ( 0.798 0.461 7.441) 7.498 11.151 ( -9.598 -5.542 0.244) 11.086 11.603 ( -18.984 -10.960 10.576) 24.338 11.932 ( -12.922 -7.460 -10.410) 18.194 12.987 ( -0.608 -0.351 0.205) 0.732 14.215 ( 16.866 9.738 3.103) 19.721 15.740 ( 1.203 0.695 -5.797) 5.962 18.873 ( 0.543 0.314 0.070) 0.631 19.035 ( 2.546 1.470 -1.535) 3.317 38.780 ( 0.293 0.169 -0.895) 0.957 63.310 ( -41.414 -23.910 19.565) 51.668 ======================= Grid point 486 (78/146) ======================= q-point: ( 0.27 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 16.771 9.683 1.250) 19.406 2.362 ( 13.533 7.814 11.000) 19.110 3.366 ( 12.069 6.968 -0.233) 13.937 3.627 ( 22.092 12.755 -22.064) 33.728 4.893 ( 24.125 13.928 11.038) 29.964 5.155 ( 8.125 4.691 -3.388) 9.974 5.760 ( 1.740 1.005 -0.557) 2.085 6.234 ( 3.480 2.009 -7.083) 8.144 6.602 ( 1.735 1.002 0.414) 2.045 6.659 ( -17.929 -10.352 2.936) 20.910 7.497 ( 5.245 3.028 8.635) 10.547 10.902 ( -12.113 -6.993 0.003) 13.986 11.088 ( -22.616 -13.057 4.686) 26.532 11.738 ( -7.096 -4.097 -5.362) 9.792 12.986 ( 0.566 0.327 0.407) 0.770 14.506 ( 9.544 5.510 4.544) 11.921 15.770 ( 0.877 0.506 -5.571) 5.662 18.886 ( 0.563 0.325 0.017) 0.651 19.086 ( 1.937 1.118 -0.853) 2.394 38.799 ( 1.259 0.727 -0.549) 1.553 62.483 ( -31.433 -18.148 10.702) 37.840 ======================= Grid point 487 (79/146) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( 12.953 7.478 -0.364) 14.961 2.665 ( 12.737 7.354 2.103) 14.857 3.634 ( 11.132 6.427 0.559) 12.866 3.955 ( 7.012 4.049 -17.505) 19.287 5.365 ( 15.676 9.050 9.204) 20.307 5.421 ( 15.563 8.986 2.242) 18.111 5.804 ( 2.041 1.178 -0.714) 2.462 6.284 ( -0.162 -0.094 -8.705) 8.707 6.387 ( -4.322 -2.495 4.207) 6.527 6.629 ( 0.708 0.409 0.306) 0.873 7.556 ( 0.030 0.017 8.604) 8.604 10.617 ( -12.520 -7.228 0.235) 14.459 10.642 ( -16.077 -9.282 0.505) 18.571 11.573 ( -7.467 -4.311 -1.852) 8.819 13.011 ( 1.556 0.899 0.151) 1.803 14.676 ( 5.779 3.337 4.103) 7.834 15.769 ( -0.899 -0.519 -4.103) 4.233 18.898 ( 0.486 0.281 -0.042) 0.563 19.123 ( 1.384 0.799 -0.276) 1.622 38.831 ( 1.390 0.803 0.160) 1.613 61.881 ( -21.656 -12.503 4.213) 25.359 ======================= Grid point 488 (80/146) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 8.074 4.662 -1.644) 9.467 2.920 ( 9.222 5.324 -5.570) 12.018 3.855 ( 7.965 4.598 1.107) 9.263 4.002 ( -1.298 -0.749 -5.670) 5.864 5.599 ( 6.860 3.960 5.631) 9.718 5.795 ( 14.740 8.510 3.276) 17.332 5.847 ( 1.625 0.938 -0.684) 1.998 6.269 ( 0.814 0.470 -9.749) 9.795 6.409 ( 2.880 1.663 6.061) 6.913 6.637 ( 0.095 0.055 0.013) 0.110 7.510 ( -3.614 -2.086 6.035) 7.338 10.358 ( -9.718 -5.611 0.773) 11.248 10.373 ( -7.533 -4.349 -0.951) 8.750 11.405 ( -7.089 -4.093 0.356) 8.193 13.050 ( 1.662 0.959 -0.376) 1.955 14.781 ( 3.709 2.142 3.698) 5.658 15.736 ( -1.827 -1.055 -3.482) 4.071 18.908 ( 0.329 0.190 -0.094) 0.392 19.148 ( 0.817 0.472 0.092) 0.948 38.858 ( 1.002 0.579 0.743) 1.375 61.494 ( -12.595 -7.272 0.649) 14.558 ======================= Grid point 489 (81/146) ======================= q-point: ( 0.47 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( 2.443 1.411 -2.158) 3.552 3.051 ( 1.568 0.905 -10.196) 10.356 3.965 ( -0.714 -0.412 2.008) 2.171 3.983 ( 3.150 1.819 1.218) 3.836 5.705 ( 2.603 1.503 4.761) 5.630 5.873 ( 0.617 0.356 -0.588) 0.923 6.071 ( 9.812 5.665 4.419) 12.161 6.293 ( 0.224 0.129 -8.270) 8.274 6.452 ( 0.152 0.088 3.409) 3.414 6.636 ( -0.136 -0.079 -0.200) 0.255 7.417 ( -3.969 -2.292 3.738) 5.914 10.200 ( -3.788 -2.187 1.241) 4.547 10.294 ( 0.274 0.158 -1.583) 1.615 11.269 ( -4.384 -2.531 2.001) 5.443 13.079 ( 0.806 0.465 -0.820) 1.241 14.850 ( 2.394 1.382 3.418) 4.396 15.692 ( -2.007 -1.159 -3.312) 4.042 18.913 ( 0.123 0.071 -0.127) 0.191 19.160 ( 0.212 0.122 0.286) 0.377 38.875 ( 0.409 0.236 1.006) 1.112 61.304 ( -4.191 -2.420 -0.777) 4.902 ======================= Grid point 490 (82/146) ======================= q-point: (-0.47 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.811 ( -3.430 -1.980 -1.799) 4.350 2.982 ( -7.139 -4.121 -8.007) 11.491 3.987 ( 2.094 1.209 1.317) 2.753 3.993 ( -2.269 -1.310 0.898) 2.770 5.716 ( -1.821 -1.051 2.925) 3.602 5.874 ( -0.538 -0.311 -0.615) 0.874 6.200 ( -0.127 -0.074 0.752) 0.766 6.245 ( -5.388 -3.111 -1.591) 6.422 6.463 ( 3.700 2.136 -0.503) 4.302 6.631 ( -0.367 -0.212 -0.032) 0.425 7.349 ( -1.815 -1.048 4.929) 5.356 10.197 ( 3.595 2.075 1.315) 4.354 10.365 ( 5.538 3.197 -3.481) 7.281 11.226 ( 0.860 0.497 3.341) 3.486 13.083 ( -0.525 -0.303 -0.921) 1.103 14.894 ( 1.573 0.908 2.370) 2.986 15.642 ( -2.514 -1.452 -2.095) 3.581 18.913 ( -0.099 -0.057 -0.135) 0.177 19.158 ( -0.414 -0.239 0.358) 0.597 38.876 ( -0.248 -0.143 0.949) 0.991 61.302 ( 3.978 2.296 -0.701) 4.646 ======================= Grid point 491 (83/146) ======================= q-point: (-0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( -8.959 -5.173 -0.629) 10.364 2.761 ( -11.644 -6.723 -1.945) 13.585 3.884 ( -7.160 -4.134 0.191) 8.270 4.007 ( -1.745 -1.007 -3.766) 4.271 5.606 ( -8.220 -4.746 2.032) 9.707 5.852 ( -1.276 -0.737 -0.867) 1.709 6.040 ( -11.832 -6.831 -1.095) 13.706 6.153 ( -1.408 -0.813 -4.909) 5.171 6.578 ( 4.032 2.328 -0.529) 4.686 6.618 ( -0.871 -0.503 0.631) 1.188 7.344 ( 1.616 0.933 9.890) 10.065 10.355 ( 9.864 5.695 0.878) 11.424 10.538 ( 9.755 5.632 -5.605) 12.581 11.310 ( 6.368 3.677 3.404) 8.103 13.057 ( -1.633 -0.943 -0.596) 1.978 14.924 ( 1.203 0.694 -0.325) 1.426 15.568 ( -4.305 -2.485 1.306) 5.139 18.908 ( -0.304 -0.175 -0.119) 0.370 19.142 ( -1.011 -0.583 0.307) 1.207 38.863 ( -0.914 -0.528 0.597) 1.213 61.487 ( 12.473 7.201 0.844) 14.427 ======================= Grid point 492 (84/146) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( -13.720 -7.921 1.164) 15.885 2.479 ( -12.733 -7.352 5.330) 15.639 3.679 ( -10.605 -6.123 -0.769) 12.270 3.859 ( -11.862 -6.848 -9.475) 16.655 5.338 ( -15.380 -8.879 2.430) 17.924 5.731 ( -14.839 -8.568 -2.509) 17.318 5.821 ( -1.339 -0.773 -1.307) 2.024 6.189 ( 4.278 2.470 -5.774) 7.599 6.589 ( -1.660 -0.959 1.579) 2.484 6.629 ( 1.837 1.061 -3.841) 4.388 7.410 ( 3.182 1.837 13.301) 13.799 10.622 ( 13.158 7.597 0.075) 15.194 10.813 ( 14.538 8.394 -4.471) 17.373 11.500 ( 9.978 5.761 0.364) 11.527 13.015 ( -1.968 -1.136 0.053) 2.273 14.948 ( 0.663 0.382 -5.991) 6.039 15.437 ( -7.277 -4.201 7.855) 11.502 18.900 ( -0.462 -0.267 -0.084) 0.540 19.113 ( -1.515 -0.875 0.072) 1.751 38.836 ( -1.401 -0.809 -0.013) 1.618 61.874 ( 21.671 12.512 4.447) 25.416 ======================= Grid point 493 (85/146) ======================= q-point: (-0.27 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( -17.572 -10.145 3.224) 20.544 2.202 ( -11.358 -6.558 14.360) 19.448 3.419 ( -11.884 -6.861 -1.701) 13.828 3.467 ( -22.302 -12.876 -13.289) 28.979 4.902 ( -23.145 -13.363 6.019) 27.395 5.410 ( -12.327 -7.117 -9.105) 16.898 5.795 ( -0.956 -0.552 -1.761) 2.079 6.256 ( -0.549 -0.317 -8.303) 8.327 6.542 ( -2.480 -1.432 2.370) 3.717 6.777 ( 13.312 7.685 -0.310) 15.374 7.437 ( -1.633 -0.943 11.011) 11.171 10.926 ( 13.050 7.534 -0.724) 15.086 11.184 ( 17.358 10.022 1.439) 20.095 11.758 ( 12.908 7.452 -6.093) 16.102 12.975 ( -1.338 -0.773 0.738) 1.713 14.903 ( -7.440 -4.296 -15.698) 17.895 15.278 ( -4.169 -2.407 17.761) 18.402 18.888 ( -0.549 -0.317 -0.039) 0.635 19.074 ( -1.920 -1.109 -0.423) 2.257 38.804 ( -1.336 -0.771 -0.689) 1.689 62.477 ( 31.552 18.217 10.886) 38.025 ======================= Grid point 494 (86/146) ======================= q-point: (-0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -20.438 -11.800 5.094) 24.144 1.973 ( -8.925 -5.153 24.424) 26.509 2.878 ( -28.471 -16.438 -13.092) 35.386 3.158 ( -10.774 -6.220 -2.300) 12.651 4.307 ( -28.392 -16.392 10.362) 34.382 5.194 ( -6.723 -3.882 -19.797) 21.265 5.778 ( -0.562 -0.325 -1.983) 2.087 6.169 ( -6.141 -3.545 -9.764) 12.067 6.480 ( -2.842 -1.641 2.618) 4.197 7.186 ( 14.698 8.486 3.856) 17.404 7.341 ( -0.319 -0.184 8.062) 8.070 11.194 ( 10.248 5.917 -1.080) 11.882 11.544 ( 12.948 7.475 5.869) 16.061 12.104 ( 17.903 10.336 -10.127) 23.020 12.959 ( -0.030 -0.017 1.069) 1.070 14.533 ( -24.068 -13.895 -11.892) 30.228 15.318 ( 6.726 3.884 12.748) 14.928 18.875 ( -0.546 -0.315 0.009) 0.630 19.025 ( -2.362 -1.364 -1.135) 2.954 38.783 ( -0.379 -0.219 -0.975) 1.069 63.307 ( 41.545 23.986 19.652) 51.841 ======================= Grid point 495 (87/146) ======================= q-point: (-0.13 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -21.814 -12.594 6.459) 26.004 1.716 ( -18.614 -10.747 21.275) 30.242 2.293 ( -17.370 -10.028 2.460) 20.207 2.943 ( -7.912 -4.568 -2.385) 9.442 3.653 ( -28.382 -16.386 12.516) 35.082 5.095 ( -2.359 -1.362 -29.599) 29.724 5.767 ( -0.434 -0.250 -1.811) 1.879 6.006 ( -7.854 -4.535 -9.345) 13.022 6.420 ( -2.315 -1.337 2.212) 3.470 6.975 ( -16.788 -9.692 0.867) 19.404 7.864 ( 30.075 17.364 12.456) 36.894 11.382 ( 6.193 3.575 -0.771) 7.192 11.738 ( 3.810 2.200 0.819) 4.475 12.537 ( 18.656 10.771 -5.079) 22.133 12.973 ( 1.155 0.667 0.824) 1.568 13.861 ( -33.884 -19.563 -8.640) 40.069 15.549 ( 13.132 7.582 7.843) 17.072 18.864 ( -0.446 -0.258 0.055) 0.518 18.965 ( -3.001 -1.733 -1.639) 3.833 38.792 ( 1.296 0.748 -0.506) 1.579 64.346 ( 49.062 28.326 25.079) 61.955 ======================= Grid point 496 (88/146) ======================= q-point: (-0.07 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -18.789 -10.848 7.540) 22.968 1.057 ( -34.645 -20.002 3.890) 40.193 2.193 ( 4.547 2.625 32.797) 33.215 2.803 ( -4.369 -2.523 -2.025) 5.437 3.060 ( -22.674 -13.091 10.336) 28.148 5.070 ( -0.177 -0.102 -36.106) 36.106 5.756 ( -0.566 -0.327 -1.307) 1.461 5.830 ( -7.072 -4.083 -5.573) 9.886 6.382 ( -0.900 -0.519 1.387) 1.733 6.583 ( -15.398 -8.890 0.255) 17.782 8.569 ( 29.762 17.183 13.230) 36.825 11.477 ( 2.343 1.353 -0.032) 2.705 11.684 ( -9.162 -5.290 -3.141) 11.036 12.882 ( 9.979 5.761 -0.355) 11.528 13.004 ( 1.379 0.796 0.207) 1.605 13.127 ( -25.328 -14.623 -3.638) 29.471 15.869 ( 13.110 7.569 3.368) 15.508 18.856 ( -0.261 -0.151 0.094) 0.316 18.893 ( -3.027 -1.748 -0.973) 3.628 38.836 ( 2.156 1.245 0.070) 2.490 65.429 ( 41.863 24.170 14.591) 50.494 ======================= Grid point 498 (89/146) ======================= q-point: ( 0.07 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 17.686 20.364 5.001) 27.432 1.551 ( 13.376 27.857 12.164) 33.210 2.242 ( 8.306 8.144 14.692) 18.740 2.885 ( 2.606 8.310 -1.802) 8.894 3.479 ( 15.600 26.820 12.230) 33.350 5.067 ( -0.992 1.071 -31.584) 31.618 5.741 ( -1.621 1.181 -0.889) 2.193 5.960 ( 4.302 7.111 -8.765) 12.079 6.438 ( 3.906 1.545 1.169) 4.360 6.847 ( 8.376 18.304 0.945) 20.152 8.049 ( -18.232 -31.306 13.338) 38.605 11.395 ( -4.727 -4.093 0.062) 6.253 11.780 ( 2.195 -1.169 -1.284) 2.799 12.597 ( -15.609 -17.971 -1.733) 23.866 12.984 ( 0.505 -2.205 -0.145) 2.266 13.611 ( 14.505 34.325 -4.438) 37.527 15.707 ( 0.058 -13.037 2.766) 13.327 18.861 ( 0.187 0.462 0.091) 0.506 18.947 ( 1.991 3.136 -1.701) 4.086 38.801 ( -1.034 -1.731 -0.295) 2.038 64.647 ( -28.557 -49.497 24.290) 62.093 ======================= Grid point 499 (90/146) ======================= q-point: ( 0.13 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 16.336 20.127 3.522) 26.160 1.935 ( 11.049 10.802 22.086) 26.954 2.700 ( 24.599 21.249 -9.416) 33.843 3.060 ( 6.329 11.807 -1.689) 13.502 4.059 ( 21.719 24.308 11.998) 34.735 5.067 ( -0.815 2.789 -22.331) 22.519 5.734 ( -0.507 1.293 -0.614) 1.518 6.095 ( 4.164 5.521 -8.910) 11.279 6.523 ( 3.368 2.499 0.909) 4.291 7.142 ( 6.167 8.380 3.488) 10.974 7.447 ( -17.802 -20.595 9.678) 28.892 11.242 ( -7.451 -5.993 -0.166) 9.564 11.700 ( -6.280 -11.002 7.129) 14.536 12.100 ( -18.641 -15.389 -7.540) 25.321 12.973 ( 0.671 -1.813 -0.048) 1.934 14.142 ( 11.506 24.910 -0.048) 27.439 15.652 ( 4.906 -7.554 -2.324) 9.302 18.871 ( 0.342 0.624 0.075) 0.715 19.010 ( 2.229 2.112 -1.655) 3.488 38.780 ( -0.217 -0.219 -0.853) 0.907 63.657 ( -33.746 -38.998 22.494) 56.264 ======================= Grid point 500 (91/146) ======================= q-point: ( 0.20 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 13.322 19.592 2.250) 23.799 2.225 ( 12.131 9.468 15.565) 21.888 3.259 ( 13.767 11.555 -5.334) 18.748 3.396 ( 20.037 18.947 -14.879) 31.334 4.659 ( 22.130 20.109 11.033) 31.872 5.117 ( 2.565 5.794 -9.345) 11.291 5.750 ( 0.738 1.460 -0.671) 1.768 6.205 ( 3.189 3.750 -7.712) 9.149 6.595 ( 1.776 2.919 0.914) 3.537 6.843 ( -18.097 -16.057 3.823) 24.494 7.424 ( 6.517 3.924 7.901) 10.968 11.022 ( -10.337 -7.887 -0.629) 13.017 11.299 ( -19.476 -18.285 7.411) 27.723 11.795 ( -6.812 -7.378 -7.479) 12.521 12.977 ( 0.931 -0.004 0.287) 0.975 14.480 ( 5.426 15.700 3.464) 16.969 15.689 ( 5.783 -5.376 -4.704) 9.191 18.884 ( 0.372 0.768 0.038) 0.854 19.063 ( 1.990 1.310 -1.080) 2.616 38.788 ( 0.808 0.689 -0.798) 1.328 62.783 ( -29.446 -28.267 14.118) 43.191 ======================= Grid point 501 (92/146) ======================= q-point: ( 0.27 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 9.762 18.182 0.608) 20.646 2.532 ( 12.284 9.790 7.006) 17.200 3.551 ( 9.435 11.054 -0.768) 14.553 3.859 ( 12.978 11.133 -20.266) 26.516 5.180 ( 18.536 14.677 9.890) 25.628 5.292 ( 9.508 8.721 0.695) 12.921 5.786 ( 1.583 1.524 -0.791) 2.335 6.277 ( 1.953 2.100 -6.523) 7.126 6.460 ( -10.553 -9.062 1.370) 13.977 6.643 ( 0.045 2.964 0.684) 3.043 7.522 ( 2.987 -0.795 9.091) 9.602 10.739 ( -12.233 -10.313 -1.086) 16.037 10.821 ( -16.717 -12.611 2.538) 21.094 11.624 ( -5.550 -7.525 -2.867) 9.780 13.007 ( 1.246 2.198 0.335) 2.549 14.665 ( 2.395 9.571 3.781) 10.566 15.719 ( 3.612 -5.238 -3.979) 7.505 18.898 ( 0.279 0.871 -0.011) 0.914 19.104 ( 1.659 0.698 -0.475) 1.862 38.815 ( 1.289 0.810 -0.204) 1.536 62.107 ( -22.447 -19.207 6.651) 30.282 ======================= Grid point 502 (93/146) ======================= q-point: ( 0.33 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( 5.075 16.159 -0.784) 16.956 2.819 ( 10.255 8.710 -0.703) 13.473 3.793 ( 7.259 8.213 0.205) 10.963 4.045 ( 0.123 6.695 -11.449) 13.264 5.523 ( 8.312 7.134 5.762) 12.377 5.611 ( 16.381 9.241 3.977) 19.223 5.829 ( 1.725 1.290 -0.738) 2.277 6.285 ( -2.007 0.799 -9.154) 9.405 6.353 ( 3.199 -1.650 4.916) 6.093 6.662 ( -0.991 2.788 0.357) 2.980 7.514 ( -0.715 -4.280 7.425) 8.600 10.440 ( -9.333 -9.100 -1.428) 13.113 10.493 ( -11.761 -6.924 1.014) 13.685 11.452 ( -5.525 -7.965 -0.258) 9.697 13.057 ( 0.870 3.960 -0.026) 4.055 14.769 ( 1.534 5.458 3.341) 6.580 15.710 ( 1.521 -5.104 -3.207) 6.217 18.910 ( 0.085 0.913 -0.062) 0.919 19.133 ( 1.270 0.177 -0.042) 1.283 38.843 ( 1.240 0.436 0.437) 1.385 61.639 ( -14.880 -11.707 2.039) 19.043 ======================= Grid point 503 (94/146) ======================= q-point: ( 0.40 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.885 ( -0.472 13.018 -1.359) 13.097 3.029 ( 4.874 6.418 -6.972) 10.656 3.932 ( 2.855 1.306 1.062) 3.315 4.072 ( -4.179 9.682 -2.044) 10.742 5.671 ( 3.846 3.166 4.873) 6.969 5.863 ( 1.127 0.686 -0.491) 1.407 5.935 ( 12.574 5.608 3.525) 14.212 6.295 ( 0.275 1.799 -9.502) 9.675 6.407 ( 3.908 -1.651 5.622) 7.043 6.668 ( -1.501 2.862 0.024) 3.232 7.429 ( -2.536 -6.136 4.251) 7.884 10.257 ( -5.920 -4.204 0.280) 7.266 10.300 ( -3.221 -3.158 -0.540) 4.543 11.292 ( -3.942 -7.332 1.446) 8.449 13.105 ( -0.439 4.684 -0.534) 4.735 14.833 ( 1.471 2.823 3.212) 4.522 15.678 ( 0.465 -4.627 -3.205) 5.648 18.918 ( -0.168 0.880 -0.101) 0.902 19.150 ( 0.802 -0.275 0.210) 0.874 38.864 ( 0.895 -0.077 0.825) 1.220 61.365 ( -7.361 -5.586 -0.163) 9.242 ======================= Grid point 504 (95/146) ======================= q-point: ( 0.47 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.937 ( -5.899 8.594 -1.142) 10.486 3.082 ( -5.107 3.876 -8.879) 10.952 3.957 ( 1.489 -0.456 2.490) 2.937 4.095 ( -5.198 9.023 0.149) 10.414 5.724 ( 0.311 0.373 3.575) 3.608 5.876 ( 0.064 -0.137 -0.472) 0.496 6.149 ( 7.100 1.816 4.269) 8.481 6.281 ( -2.508 -2.407 -4.558) 5.732 6.435 ( 1.312 -0.138 0.147) 1.327 6.668 ( -1.920 3.007 -0.085) 3.569 7.336 ( -0.795 -5.903 3.251) 6.785 10.178 ( -0.091 -0.102 1.174) 1.182 10.301 ( 3.708 0.508 -2.079) 4.282 11.195 ( 0.301 -4.812 2.815) 5.583 13.128 ( -2.212 4.229 -0.836) 4.845 14.879 ( 1.450 1.672 2.763) 3.540 15.636 ( -0.169 -4.391 -2.811) 5.216 18.921 ( -0.430 0.772 -0.121) 0.892 19.155 ( 0.249 -0.641 0.328) 0.762 38.872 ( 0.395 -0.504 0.910) 1.113 61.275 ( 0.215 -0.608 -0.738) 0.980 ======================= Grid point 506 (96/146) ======================= q-point: (-0.47 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.855 ( -10.405 3.195 0.075) 10.884 2.944 ( -14.330 3.385 -5.274) 15.640 3.964 ( -1.183 -2.303 0.043) 2.590 4.063 ( -6.746 6.404 -0.993) 9.355 5.681 ( -4.665 -2.477 2.286) 5.756 5.865 ( -0.847 -0.501 -0.623) 1.165 6.143 ( -8.113 -7.157 -0.573) 10.834 6.175 ( -1.938 -1.754 -2.716) 3.770 6.506 ( 4.924 1.638 0.078) 5.190 6.665 ( -2.052 3.272 0.127) 3.864 7.300 ( 2.315 -3.444 6.783) 7.952 10.257 ( 6.996 3.771 0.892) 7.997 10.415 ( 8.217 1.676 -4.273) 9.412 11.221 ( 5.930 -0.831 3.663) 7.019 13.112 ( -3.648 2.906 -0.738) 4.722 14.919 ( 1.194 1.952 1.018) 2.504 15.580 ( -1.409 -4.879 -0.630) 5.117 18.919 ( -0.655 0.600 -0.117) 0.895 19.146 ( -0.367 -0.888 0.338) 1.019 38.867 ( -0.243 -0.781 0.728) 1.095 61.361 ( 8.333 3.538 -0.034) 9.052 ======================= Grid point 507 (97/146) ======================= q-point: (-0.40 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( -13.370 -2.970 2.716) 13.963 2.691 ( -19.827 5.464 -0.362) 20.569 3.836 ( -10.255 -2.270 -1.181) 10.570 3.978 ( -8.566 -0.646 -6.155) 10.568 5.502 ( -11.861 -5.482 1.997) 13.218 5.838 ( -1.647 -0.793 -1.106) 2.137 5.882 ( -12.587 -8.895 -1.188) 15.459 6.153 ( 1.619 0.799 -4.683) 5.019 6.571 ( 2.389 -1.308 -1.788) 3.258 6.653 ( -2.669 2.084 -0.337) 3.403 7.350 ( 4.954 0.100 12.068) 13.046 10.473 ( 12.092 6.054 -0.055) 13.523 10.619 ( 13.685 2.466 -4.884) 14.738 11.368 ( 10.013 2.274 2.402) 10.546 13.065 ( -4.067 1.275 -0.274) 4.271 14.960 ( 0.578 3.331 -2.936) 4.477 15.482 ( -3.963 -6.056 4.178) 8.357 18.911 ( -0.808 0.391 -0.093) 0.903 19.125 ( -0.991 -0.986 0.207) 1.413 38.848 ( -0.933 -0.901 0.288) 1.329 61.632 ( 17.488 7.092 2.240) 19.004 ======================= Grid point 508 (98/146) ======================= q-point: (-0.33 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( -19.619 -1.629 3.091) 19.928 2.399 ( -17.801 1.654 8.499) 19.795 3.597 ( -13.963 -3.835 -2.843) 14.756 3.720 ( -18.243 -5.341 -10.816) 21.871 5.169 ( -19.858 -7.829 3.813) 21.683 5.554 ( -13.816 -9.115 -4.047) 17.040 5.807 ( -1.371 -0.716 -1.483) 2.143 6.235 ( 3.816 1.829 -6.120) 7.440 6.591 ( -1.070 1.383 1.445) 2.268 6.641 ( 4.495 -0.040 -2.823) 5.308 7.427 ( 2.463 0.132 12.493) 12.735 10.762 ( 14.014 6.210 -1.037) 15.363 10.933 ( 19.353 3.840 -1.461) 19.785 11.589 ( 12.417 3.114 -1.992) 12.956 13.007 ( -3.201 -0.030 0.316) 3.216 14.985 ( -3.072 2.680 -11.171) 11.892 15.333 ( -5.572 -5.011 13.025) 15.027 18.899 ( -0.870 0.182 -0.055) 0.891 19.094 ( -1.570 -0.923 -0.143) 1.826 38.820 ( -1.356 -0.818 -0.343) 1.620 62.101 ( 27.876 9.982 6.839) 30.389 ======================= Grid point 509 (99/146) ======================= q-point: (-0.27 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( -24.595 -0.331 3.892) 24.903 2.134 ( -13.748 -0.531 18.451) 23.015 3.224 ( -25.218 -9.851 -13.630) 30.311 3.349 ( -16.805 -1.389 -3.108) 17.146 4.670 ( -28.152 -9.402 8.443) 30.859 5.278 ( -9.101 -6.251 -12.914) 16.990 5.781 ( -0.771 -0.871 -1.732) 2.087 6.231 ( -3.905 -1.784 -8.859) 9.844 6.546 ( -4.463 1.566 2.429) 5.317 6.906 ( 21.473 4.672 2.252) 22.091 7.402 ( -4.655 -2.145 8.889) 10.261 11.048 ( 12.759 4.436 -1.358) 13.576 11.326 ( 20.316 4.758 5.026) 21.462 11.854 ( 16.336 1.884 -8.284) 18.413 12.964 ( -1.344 -0.507 0.661) 1.581 14.791 ( -17.615 -7.786 -10.878) 22.119 15.300 ( 1.814 5.913 12.187) 13.667 18.886 ( -0.834 0.014 -0.008) 0.834 19.054 ( -2.143 -0.736 -0.753) 2.388 38.791 ( -1.043 -0.481 -0.886) 1.450 62.779 ( 39.278 11.533 14.229) 43.338 ======================= Grid point 510 (100/146) ======================= q-point: (-0.20 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -27.018 0.418 5.028) 27.485 1.914 ( -12.487 -1.292 25.530) 28.449 2.644 ( -30.717 -5.539 -10.747) 33.011 3.085 ( -12.626 -1.937 -2.324) 12.984 4.064 ( -32.136 -7.162 11.733) 34.953 5.123 ( -3.846 -3.360 -23.249) 23.804 5.762 ( -0.330 -1.319 -1.546) 2.059 6.108 ( -7.393 -2.165 -9.509) 12.237 6.484 ( -4.408 1.710 2.140) 5.190 7.169 ( -10.832 -3.663 2.749) 11.760 7.452 ( 27.604 4.914 9.688) 29.664 11.268 ( 9.545 1.223 -0.964) 9.672 11.652 ( 11.348 4.058 5.481) 13.240 12.203 ( 23.831 -0.703 -8.098) 25.179 12.956 ( 0.646 0.004 0.468) 0.798 14.283 ( -30.116 -10.781 -6.529) 32.648 15.460 ( 6.961 9.894 5.955) 13.483 18.872 ( -0.701 -0.079 0.042) 0.707 19.006 ( -2.882 -0.462 -1.464) 3.265 38.781 ( 0.269 -0.026 -0.885) 0.925 63.656 ( 50.697 9.837 22.523) 56.340 ======================= Grid point 515 (101/146) ======================= q-point: ( 0.13 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( 14.687 21.065 3.801) 25.960 2.153 ( 9.528 12.772 18.591) 24.486 3.138 ( 14.909 21.359 -14.094) 29.617 3.343 ( 10.086 16.849 -4.424) 20.130 4.567 ( 14.826 26.351 10.293) 31.939 5.171 ( -0.491 8.010 -13.230) 15.473 5.762 ( -0.272 1.449 -1.219) 1.913 6.203 ( 1.937 4.930 -8.432) 9.958 6.582 ( 3.612 3.310 1.921) 5.263 6.938 ( -13.700 -20.357 3.611) 24.803 7.379 ( 3.606 5.350 7.722) 10.063 11.084 ( -6.932 -10.211 -1.550) 12.439 11.375 ( -11.940 -20.358 7.684) 24.820 11.841 ( -9.259 -11.408 -8.470) 16.959 12.961 ( 0.949 0.798 0.245) 1.264 14.612 ( 1.846 21.600 -1.043) 21.703 15.489 ( 8.438 -8.405 0.858) 11.940 18.886 ( 0.439 0.856 0.029) 0.963 19.049 ( 1.331 1.798 -1.027) 2.461 38.786 ( 0.361 0.784 -0.911) 1.255 62.898 ( -21.134 -36.803 15.478) 45.174 ======================= Grid point 516 (102/146) ======================= q-point: ( 0.20 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 11.988 13.792 5.210) 19.002 2.499 ( 10.126 21.549 8.095) 25.148 3.498 ( 9.935 11.786 -6.320) 16.660 3.758 ( 14.824 17.842 -14.636) 27.428 5.054 ( 15.207 19.198 8.451) 25.908 5.281 ( 3.036 10.772 -2.349) 11.436 5.782 ( 0.729 1.714 -1.098) 2.162 6.265 ( 1.462 1.619 -6.168) 6.543 6.550 ( -11.412 -11.482 -0.180) 16.190 6.665 ( 1.596 3.197 1.541) 3.892 7.460 ( 2.789 -0.631 9.488) 9.909 10.825 ( -10.728 -12.548 -2.663) 16.722 10.945 ( -14.019 -16.307 3.715) 21.824 11.628 ( -5.314 -9.579 -3.335) 11.451 13.005 ( 1.921 3.009 0.361) 3.588 14.782 ( -1.823 14.008 1.534) 14.209 15.551 ( 7.722 -7.982 -1.341) 11.187 18.903 ( 0.395 1.107 0.006) 1.175 19.085 ( 1.331 0.939 -0.527) 1.712 38.805 ( 0.816 0.969 -0.473) 1.352 62.245 ( -19.054 -25.615 8.306) 32.987 ======================= Grid point 517 (103/146) ======================= q-point: ( 0.27 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 10.872 11.017 1.316) 15.535 2.857 ( 4.872 23.789 4.070) 24.621 3.743 ( 7.804 7.006 -3.327) 11.003 4.104 ( 6.273 14.723 -13.420) 20.885 5.447 ( 13.410 11.782 6.506) 18.999 5.477 ( 6.738 9.823 2.995) 12.283 5.816 ( 1.296 1.455 -0.884) 2.140 6.282 ( 1.765 -3.575 1.257) 4.180 6.350 ( -4.835 0.052 -7.163) 8.643 6.708 ( -0.315 3.311 1.115) 3.508 7.462 ( 0.890 -5.261 8.717) 10.220 10.506 ( -10.263 -11.528 -2.713) 15.672 10.611 ( -11.249 -9.909 1.341) 15.051 11.446 ( -4.757 -10.456 -0.221) 11.490 13.081 ( 1.974 5.377 0.297) 5.736 14.849 ( -2.738 8.486 1.793) 9.095 15.585 ( 5.363 -7.796 -1.660) 9.607 18.920 ( 0.164 1.343 -0.023) 1.353 19.112 ( 1.224 0.154 -0.126) 1.240 38.828 ( 0.961 0.516 0.093) 1.095 61.754 ( -14.370 -16.240 3.385) 21.948 ======================= Grid point 518 (104/146) ======================= q-point: ( 0.33 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.959 ( 6.947 9.116 -3.498) 11.983 3.118 ( -0.560 21.615 2.595) 21.777 3.892 ( 4.254 2.265 -0.889) 4.901 4.273 ( -3.133 15.893 -6.864) 17.593 5.644 ( 3.817 5.126 3.776) 7.423 5.763 ( 13.362 5.982 4.113) 15.207 5.850 ( 1.322 0.779 -0.474) 1.606 6.301 ( 3.702 -3.958 3.325) 6.358 6.330 ( -0.163 4.001 -7.293) 8.320 6.725 ( -1.197 3.260 0.481) 3.506 7.390 ( -1.343 -8.147 5.368) 9.849 10.295 ( -4.761 -5.273 -2.152) 7.423 10.359 ( -8.184 -6.616 1.146) 10.586 11.265 ( -3.765 -10.926 1.455) 11.648 13.166 ( 0.547 6.931 -0.072) 6.953 14.871 ( -1.843 4.724 2.000) 5.451 15.585 ( 3.441 -7.250 -2.243) 8.333 18.934 ( -0.200 1.493 -0.052) 1.507 19.130 ( 1.044 -0.518 0.132) 1.173 38.846 ( 0.892 -0.149 0.486) 1.026 61.435 ( -8.766 -8.802 0.783) 12.447 ======================= Grid point 519 (105/146) ======================= q-point: ( 0.40 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.085 ( -1.644 6.278 -4.825) 8.087 3.272 ( -4.144 18.092 0.006) 18.560 3.939 ( 0.234 0.485 1.868) 1.944 4.334 ( -7.684 15.746 -2.996) 17.775 5.718 ( 1.300 1.580 3.333) 3.911 5.870 ( 0.488 -0.046 -0.209) 0.533 6.011 ( 10.805 1.865 3.824) 11.612 6.275 ( -0.493 -5.565 -2.445) 6.099 6.411 ( 2.624 3.800 -0.705) 4.672 6.737 ( -1.614 3.857 0.304) 4.192 7.274 ( -1.248 -9.349 2.077) 9.658 10.191 ( -2.813 -2.719 0.460) 3.939 10.262 ( 0.682 -0.265 -0.709) 1.019 11.123 ( -0.298 -9.651 2.498) 9.974 13.224 ( -2.046 6.963 -0.479) 7.273 14.889 ( -0.299 2.946 2.179) 3.677 15.563 ( 2.195 -6.816 -2.726) 7.662 18.942 ( -0.608 1.484 -0.073) 1.605 19.138 ( 0.760 -0.993 0.269) 1.279 38.856 ( 0.703 -0.673 0.638) 1.164 61.279 ( -2.721 -3.231 -0.212) 4.230 ======================= Grid point 520 (106/146) ======================= q-point: (-0.53 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.035 ( -8.544 2.292 -2.671) 9.241 3.308 ( -12.972 17.139 -1.683) 21.561 3.930 ( 0.126 -2.473 1.924) 3.136 4.322 ( -10.679 13.238 -2.213) 17.152 5.720 ( -1.884 -0.742 2.439) 3.170 5.869 ( -0.196 -0.488 -0.206) 0.565 6.145 ( 4.093 -1.698 2.992) 5.346 6.171 ( -3.851 -8.260 -2.564) 9.468 6.476 ( 1.259 3.361 -1.090) 3.751 6.740 ( -2.482 3.773 0.191) 4.521 7.201 ( 2.938 -6.914 3.270) 8.193 10.190 ( 3.783 1.110 0.654) 3.997 10.315 ( 4.393 0.825 -2.250) 5.004 11.090 ( 5.693 -5.581 3.467) 8.694 13.228 ( -4.666 5.420 -0.595) 7.177 14.923 ( 0.945 3.083 1.341) 3.492 15.524 ( 1.005 -6.827 -1.756) 7.121 18.942 ( -0.958 1.281 -0.082) 1.602 19.136 ( 0.331 -1.196 0.315) 1.280 38.857 ( 0.352 -0.914 0.600) 1.149 61.277 ( 3.999 0.701 -0.163) 4.064 ======================= Grid point 521 (107/146) ======================= q-point: (-0.47 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( -12.771 -0.149 0.235) 12.774 3.161 ( -22.169 14.686 0.552) 26.598 3.885 ( -1.468 -5.634 -1.666) 6.055 4.225 ( -13.878 9.294 -3.571) 17.080 5.627 ( -7.446 -2.573 1.976) 8.122 5.854 ( -0.917 -0.686 -0.537) 1.265 5.974 ( -8.536 -9.630 -0.636) 12.884 6.148 ( -0.390 -0.749 -1.716) 1.913 6.520 ( 1.737 -0.410 -2.674) 3.215 6.725 ( -2.783 2.209 -0.108) 3.555 7.246 ( 6.485 -1.285 9.017) 11.181 10.333 ( 9.762 3.525 -0.707) 10.403 10.428 ( 9.212 -0.174 -3.244) 9.768 11.201 ( 10.470 -0.904 3.424) 11.053 13.175 ( -6.147 2.971 -0.339) 6.835 14.982 ( 1.488 4.527 -1.382) 4.962 15.458 ( -0.957 -7.107 1.629) 7.354 18.934 ( -1.173 0.922 -0.074) 1.494 19.126 ( -0.237 -1.106 0.261) 1.161 38.849 ( -0.226 -0.902 0.395) 1.011 61.431 ( 11.881 3.264 0.904) 12.355 ======================= Grid point 522 (108/146) ======================= q-point: (-0.40 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( -15.540 -0.419 3.928) 16.034 2.865 ( -25.912 9.548 3.609) 27.849 3.748 ( -8.262 -5.609 -5.377) 11.342 4.022 ( -18.036 4.260 -6.903) 19.776 5.409 ( -14.668 -3.472 2.546) 15.287 5.692 ( -12.722 -9.625 -0.275) 15.955 5.827 ( -1.679 -0.709 -1.041) 2.099 6.180 ( 3.956 1.899 -3.224) 5.445 6.527 ( 2.235 -3.434 -5.145) 6.578 6.692 ( -3.478 2.036 1.160) 4.194 7.360 ( 5.824 1.095 12.008) 13.390 10.568 ( 13.958 2.474 -3.566) 14.617 10.646 ( 15.805 1.098 -0.537) 15.852 11.401 ( 12.164 1.168 1.125) 12.272 13.088 ( -5.855 0.761 0.086) 5.905 15.047 ( -0.119 3.878 -7.111) 8.101 15.357 ( -2.943 -4.805 8.148) 9.906 18.921 ( -1.230 0.504 -0.051) 1.330 19.107 ( -0.880 -0.771 0.050) 1.171 38.832 ( -0.894 -0.709 -0.002) 1.141 61.750 ( 21.202 4.506 3.513) 21.959 ======================= Grid point 523 (109/146) ======================= q-point: (-0.33 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( -17.554 1.098 7.105) 18.969 2.487 ( -25.410 4.058 7.911) 26.920 3.498 ( -15.573 -3.758 -9.034) 18.391 3.702 ( -22.375 1.922 -8.900) 24.157 5.053 ( -23.440 -3.359 6.169) 24.470 5.387 ( -11.742 -7.480 -4.508) 14.634 5.792 ( -1.520 -0.739 -1.415) 2.205 6.257 ( 0.513 0.554 -6.254) 6.299 6.610 ( 13.250 -1.468 -1.679) 13.436 6.645 ( -4.207 1.637 2.052) 4.958 7.429 ( 0.557 0.488 10.678) 10.703 10.844 ( 15.148 1.552 -2.962) 15.512 10.975 ( 21.698 0.571 2.541) 21.854 11.622 ( 12.533 0.619 -3.226) 12.956 13.005 ( -3.920 -0.170 0.354) 3.940 14.955 ( -10.046 -7.111 -6.116) 13.745 15.348 ( 1.033 7.775 7.239) 10.673 18.903 ( -1.147 0.147 -0.015) 1.156 19.081 ( -1.537 -0.284 -0.385) 1.610 38.807 ( -1.251 -0.395 -0.526) 1.413 62.242 ( 31.719 3.925 8.377) 33.041 ======================= Grid point 531 (110/146) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( 10.117 12.467 4.059) 16.560 2.967 ( 12.842 24.154 5.709) 27.945 3.688 ( 4.830 7.021 -6.980) 11.016 4.098 ( 12.548 16.553 -10.251) 23.163 5.381 ( 8.874 13.670 4.038) 16.790 5.529 ( 0.943 13.760 2.060) 13.946 5.816 ( 0.520 1.641 -1.044) 2.013 6.224 ( 0.093 -4.915 -1.116) 5.041 6.442 ( -5.483 0.138 -6.791) 8.730 6.723 ( 2.052 2.339 1.840) 3.615 7.398 ( 0.001 -5.483 10.311) 11.679 10.560 ( -9.773 -12.510 -4.301) 16.447 10.664 ( -8.053 -13.170 1.501) 15.510 11.422 ( -5.240 -11.284 0.263) 12.444 13.093 ( 3.042 5.708 0.337) 6.476 15.003 ( -4.306 7.790 -2.489) 9.243 15.403 ( 6.234 -6.203 3.004) 9.294 18.926 ( 0.681 1.242 -0.014) 1.416 19.100 ( 0.517 0.578 -0.095) 0.781 38.823 ( 0.365 0.803 -0.087) 0.887 61.797 ( -11.201 -19.631 3.985) 22.950 ======================= Grid point 532 (111/146) ======================= q-point: ( 0.27 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.915 ( 9.029 10.762 0.124) 14.048 3.350 ( 2.285 24.850 5.306) 25.513 3.817 ( 6.585 1.316 -3.338) 7.499 4.426 ( 5.891 16.900 -9.393) 20.213 5.628 ( 8.096 7.131 2.763) 11.137 5.664 ( 1.981 8.164 4.193) 9.389 5.838 ( 0.807 0.721 -0.398) 1.153 6.203 ( 2.376 -3.839 2.776) 5.300 6.398 ( -2.442 4.136 -8.458) 9.727 6.760 ( 0.242 1.744 1.166) 2.112 7.324 ( -0.727 -8.483 7.224) 11.166 10.331 ( -5.871 -5.813 -3.432) 8.946 10.417 ( -7.550 -9.545 1.011) 12.212 11.219 ( -4.765 -12.414 2.012) 13.448 13.210 ( 2.746 7.325 0.227) 7.826 14.983 ( -4.809 5.034 -0.535) 6.983 15.433 ( 5.049 -7.147 0.210) 8.753 18.949 ( 0.332 1.626 -0.010) 1.659 19.110 ( 0.567 -0.370 0.097) 0.684 38.834 ( 0.398 0.061 0.210) 0.454 61.480 ( -8.034 -11.471 1.501) 14.084 ======================= Grid point 533 (112/146) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.134 ( 4.358 8.862 -3.195) 10.379 3.513 ( -4.183 14.514 3.531) 15.512 3.955 ( 3.317 7.192 2.467) 8.295 4.616 ( -3.770 17.847 -7.469) 19.710 5.720 ( 0.521 2.466 2.218) 3.358 5.840 ( 9.879 1.813 3.772) 10.729 5.858 ( 1.108 0.052 0.138) 1.117 6.189 ( 1.666 -7.568 1.671) 7.928 6.443 ( 0.493 7.232 -4.673) 8.625 6.780 ( 0.281 2.236 0.555) 2.321 7.205 ( -2.099 -10.268 2.831) 10.856 10.213 ( -4.063 -4.931 -0.746) 6.433 10.272 ( -1.660 0.130 0.157) 1.673 11.029 ( -2.256 -12.868 2.652) 13.330 13.313 ( 0.375 7.503 -0.050) 7.513 14.955 ( -3.304 4.047 0.642) 5.264 15.436 ( 3.890 -7.727 -1.681) 8.813 18.967 ( -0.310 1.910 -0.009) 1.935 19.113 ( 0.715 -1.167 0.208) 1.384 38.839 ( 0.467 -0.545 0.315) 0.784 61.296 ( -4.017 -5.367 0.451) 6.719 ======================= Grid point 534 (113/146) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.196 ( -5.658 5.348 -3.405) 8.498 3.580 ( -0.449 9.412 1.132) 9.491 4.004 ( -7.564 8.034 5.613) 12.380 4.656 ( -10.660 16.158 -5.883) 20.232 5.735 ( -0.282 0.271 1.899) 1.939 5.865 ( 0.148 -0.329 0.275) 0.453 6.008 ( 9.130 -2.015 3.160) 9.869 6.111 ( -0.208 -10.144 -0.787) 10.177 6.518 ( -0.367 6.185 -1.448) 6.363 6.809 ( -1.021 2.947 0.892) 3.244 7.083 ( 1.011 -9.094 0.379) 9.158 10.146 ( 0.960 -1.807 0.271) 2.064 10.294 ( 0.366 3.240 -0.368) 3.281 10.924 ( 4.343 -10.091 3.113) 11.418 13.357 ( -3.272 5.960 -0.257) 6.804 14.959 ( -1.048 4.348 0.773) 4.539 15.417 ( 2.932 -7.871 -2.047) 8.645 18.975 ( -1.029 1.808 -0.015) 2.081 19.113 ( 0.805 -1.481 0.260) 1.706 38.840 ( 0.501 -0.799 0.316) 0.994 61.235 ( 0.720 -1.337 0.211) 1.533 ======================= Grid point 536 (114/146) ======================= q-point: (-0.53 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.078 ( -11.480 2.283 -1.083) 11.755 3.642 ( -9.241 14.241 -0.172) 16.978 3.864 ( -8.856 -3.420 4.266) 10.407 4.579 ( -14.587 11.860 -5.728) 19.653 5.707 ( -3.544 -0.090 1.784) 3.969 5.857 ( -0.396 -0.683 0.263) 0.832 5.973 ( -3.048 -10.867 0.260) 11.289 6.112 ( 4.180 -1.348 0.924) 4.488 6.531 ( -2.657 1.514 -3.245) 4.459 6.781 ( -2.467 0.000 -0.157) 2.472 7.114 ( 7.385 -0.961 4.919) 8.925 10.214 ( 6.987 1.101 -0.262) 7.078 10.325 ( 2.133 -0.012 -1.742) 2.754 10.994 ( 11.157 -3.562 3.668) 12.273 13.318 ( -6.451 3.313 -0.188) 7.254 15.004 ( 0.959 4.702 -0.767) 4.860 15.382 ( 1.582 -6.927 -0.120) 7.106 18.968 ( -1.482 1.221 -0.022) 1.921 19.112 ( 0.565 -1.162 0.255) 1.317 38.840 ( 0.304 -0.715 0.281) 0.827 61.294 ( 6.570 0.845 0.496) 6.642 ======================= Grid point 537 (115/146) ======================= q-point: (-0.47 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( -14.280 1.549 1.284) 14.421 3.411 ( -27.193 7.222 5.483) 28.665 3.773 ( -0.515 -3.471 -4.488) 5.697 4.390 ( -18.099 6.260 -7.122) 20.433 5.596 ( -9.468 -0.218 2.343) 9.756 5.782 ( -7.991 -8.681 1.381) 11.879 5.842 ( -0.824 -0.797 -0.355) 1.200 6.152 ( 1.660 1.281 0.166) 2.104 6.480 ( -1.220 -3.577 -6.777) 7.760 6.754 ( -1.775 0.995 1.058) 2.293 7.260 ( 7.770 2.444 9.095) 12.209 10.367 ( 9.263 -0.694 -4.350) 10.257 10.426 ( 11.294 0.356 0.733) 11.324 11.194 ( 13.070 0.355 2.771) 13.365 13.214 ( -7.665 0.866 0.093) 7.714 15.062 ( 1.064 1.105 -4.025) 4.307 15.346 ( 0.264 -1.640 3.939) 4.275 18.950 ( -1.566 0.489 -0.023) 1.641 19.108 ( -0.027 -0.504 0.155) 0.528 38.835 ( -0.220 -0.433 0.173) 0.516 61.479 ( 13.907 1.379 1.550) 14.061 ======================= Grid point 548 (116/146) ======================= q-point: ( 0.27 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.120 ( 7.719 9.898 -0.796) 12.577 3.689 ( -6.287 2.669 -0.213) 6.833 3.917 ( 15.036 15.143 6.627) 22.345 4.730 ( 9.687 13.321 -9.130) 18.832 5.731 ( 4.692 3.064 2.380) 6.088 5.788 ( -4.525 4.763 2.009) 6.870 5.848 ( 0.235 0.470 0.513) 0.734 6.114 ( -1.058 -5.593 1.459) 5.876 6.512 ( 0.424 7.027 -5.512) 8.941 6.778 ( 0.810 0.528 0.619) 1.148 7.144 ( -2.088 -9.341 4.683) 10.656 10.226 ( -4.027 -6.933 -0.964) 8.075 10.308 ( -1.592 0.617 -0.584) 1.804 10.969 ( -5.977 -12.591 3.251) 14.312 13.350 ( 3.489 6.359 0.085) 7.254 15.047 ( -1.831 1.554 -1.665) 2.922 15.319 ( 0.495 -4.202 0.482) 4.259 18.982 ( 0.898 1.591 0.021) 1.827 19.099 ( -0.372 -0.744 0.193) 0.854 38.832 ( -0.162 -0.212 0.161) 0.311 61.304 ( -3.715 -6.524 0.763) 7.547 ======================= Grid point 549 (117/146) ======================= q-point: ( 0.33 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.308 ( 1.865 8.765 -2.287) 9.249 3.598 ( -1.947 -3.195 -0.171) 3.745 4.216 ( 0.702 15.084 11.381) 18.909 4.941 ( -2.150 14.337 -10.311) 17.790 5.745 ( -1.628 0.523 1.345) 2.175 5.832 ( 6.200 -2.963 1.703) 7.080 5.862 ( 1.116 0.830 1.440) 2.003 6.016 ( -1.022 -8.910 0.510) 8.983 6.599 ( -0.268 7.983 -1.747) 8.176 6.814 ( 2.558 1.380 0.417) 2.936 7.005 ( -2.642 -9.533 0.603) 9.910 10.123 ( -1.302 -3.543 -0.114) 3.776 10.349 ( 0.208 6.975 0.668) 7.010 10.770 ( -0.974 -13.158 2.907) 13.510 13.439 ( 0.145 4.806 0.020) 4.808 15.041 ( -2.455 4.909 -0.451) 5.507 15.286 ( 2.554 -7.414 -1.411) 7.968 19.007 ( -0.235 2.097 0.058) 2.111 19.085 ( 0.341 -1.690 0.198) 1.735 38.828 ( 0.128 -0.472 0.085) 0.497 61.221 ( -1.022 -2.398 0.594) 2.673 ======================= Grid point 550 (118/146) ======================= q-point: (-0.60 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.290 ( -9.781 3.723 -1.622) 10.590 3.627 ( 6.760 -1.804 -1.348) 7.125 4.204 ( -15.345 7.975 11.949) 21.020 4.927 ( -12.600 9.607 -9.805) 18.633 5.748 ( -0.328 1.842 1.014) 2.128 5.852 ( 1.378 -3.747 0.460) 4.019 5.876 ( 0.391 -6.796 2.162) 7.142 5.995 ( 6.758 -1.285 0.451) 6.894 6.622 ( -4.509 3.186 -1.453) 5.709 6.814 ( -2.940 -2.230 -0.082) 3.691 6.980 ( 7.516 -0.579 1.197) 7.633 10.122 ( 3.676 -0.617 -0.097) 3.728 10.363 ( -4.914 2.543 0.292) 5.541 10.759 ( 11.073 -5.215 3.200) 12.651 13.440 ( -4.133 2.221 -0.003) 4.692 15.053 ( -1.814 4.225 -0.786) 4.665 15.273 ( 3.844 -5.515 -1.056) 6.805 19.007 ( -1.687 1.247 0.053) 2.098 19.085 ( 1.263 -1.125 0.207) 1.704 38.828 ( 0.366 -0.359 0.080) 0.519 61.220 ( 2.560 -0.298 0.600) 2.647 ======================= Grid point 564 (119/146) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.476 ( -3.702 -7.404 -1.419) 8.399 3.476 ( 3.702 7.404 -1.419) 8.399 4.387 ( -0.000 -0.000 15.165) 15.165 5.110 ( -0.000 -0.000 -12.561) 12.561 5.760 ( -0.684 -1.368 0.652) 1.662 5.760 ( 0.684 1.368 0.652) 1.662 5.896 ( -1.394 -2.789 1.386) 3.412 5.896 ( 1.394 2.789 1.386) 3.412 6.701 ( -0.000 -0.000 0.619) 0.619 6.859 ( -1.984 -3.968 -0.588) 4.475 6.859 ( 1.984 3.968 -0.588) 4.475 10.086 ( -0.000 -0.000 -0.136) 0.136 10.529 ( -4.851 -9.703 2.078) 11.045 10.529 ( 4.851 9.703 2.078) 11.045 13.488 ( -0.000 -0.000 0.075) 0.075 15.151 ( -2.734 -5.468 -1.112) 6.214 15.151 ( 2.734 5.468 -1.112) 6.214 19.048 ( -0.900 -1.801 0.136) 2.018 19.048 ( 0.900 1.801 0.136) 2.018 38.823 ( -0.000 -0.000 -0.018) 0.018 61.198 ( -0.000 -0.000 0.709) 0.709 ======================= Grid point 723 (120/146) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 0.000 0.000 0.000) 0.000 0.512 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.729 ( -0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 4.557 ( -0.000 0.000 0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 6.388 ( 0.000 -0.000 0.000) 0.000 6.388 ( 0.000 -0.000 0.000) 0.000 9.082 ( 0.000 -0.000 0.000) 0.000 11.501 ( 0.000 0.000 0.000) 0.000 11.501 ( 0.000 0.000 0.000) 0.000 12.807 ( -0.000 0.000 0.000) 0.000 13.024 ( 0.000 -0.000 0.000) 0.000 13.024 ( 0.000 -0.000 0.000) 0.000 16.040 ( 0.000 0.000 0.000) 0.000 18.854 ( 0.000 -0.000 0.000) 0.000 18.854 ( -0.000 0.000 0.000) 0.000 38.866 ( 0.000 0.000 0.000) 0.000 65.966 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 725 (121/146) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 18.913 10.919 -3.200) 22.072 1.069 ( 35.629 20.570 2.383) 41.210 2.517 ( -9.255 -5.344 -1.322) 10.769 2.771 ( 3.744 2.162 0.905) 4.417 3.304 ( 22.604 13.051 0.009) 26.101 4.582 ( 2.413 1.393 0.276) 2.799 5.732 ( -0.085 -0.049 0.886) 0.891 5.784 ( 4.308 2.487 -0.540) 5.004 6.410 ( 1.813 1.046 -1.134) 2.381 6.577 ( 15.018 8.671 0.963) 17.368 8.701 ( -28.428 -16.413 -0.008) 32.826 11.466 ( -3.118 -1.800 0.968) 3.728 11.674 ( 9.399 5.427 -0.962) 10.896 12.868 ( -13.168 -7.603 0.729) 15.223 13.014 ( -0.774 -0.447 -0.730) 1.154 13.083 ( 23.187 13.387 0.936) 26.791 15.909 ( -10.010 -5.779 -0.845) 11.589 18.856 ( 0.232 0.134 0.030) 0.270 18.885 ( 2.478 1.430 -0.035) 2.861 38.837 ( -2.199 -1.269 0.004) 2.539 65.556 ( -33.819 -19.526 -0.002) 39.051 ======================= Grid point 727 (122/146) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 21.113 12.189 -3.298) 24.601 1.897 ( 35.821 20.681 3.623) 41.521 2.375 ( -3.142 -1.814 -5.607) 6.679 2.900 ( 7.638 4.410 1.489) 8.944 3.875 ( 26.943 15.555 -0.044) 31.111 4.675 ( 6.005 3.467 2.027) 7.225 5.732 ( 0.132 0.076 1.406) 1.414 5.912 ( 6.487 3.745 0.042) 7.490 6.465 ( 2.868 1.656 -1.877) 3.807 6.971 ( 17.640 10.184 1.309) 20.411 7.988 ( -31.819 -18.370 0.215) 36.742 11.357 ( -6.560 -3.787 1.464) 7.715 11.790 ( 0.987 0.570 -2.676) 2.908 12.429 ( -24.362 -14.065 4.306) 28.458 12.994 ( -0.893 -0.516 -1.057) 1.477 13.738 ( 30.185 17.427 3.459) 35.026 15.681 ( -8.280 -4.781 -5.146) 10.858 18.864 ( 0.417 0.241 0.052) 0.485 18.951 ( 3.038 1.754 -0.122) 3.510 38.788 ( -1.634 -0.944 0.030) 1.887 64.587 ( -47.925 -27.669 -0.025) 55.339 ======================= Grid point 729 (123/146) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 19.340 11.166 -2.717) 22.497 2.351 ( 2.422 1.398 -0.323) 2.815 2.682 ( 31.285 18.062 -6.038) 36.626 3.113 ( 10.926 6.308 1.693) 12.729 4.493 ( 26.702 15.416 -1.275) 30.859 4.863 ( 10.647 6.147 6.073) 13.712 5.741 ( 0.699 0.404 1.406) 1.621 6.059 ( 6.029 3.481 0.908) 7.020 6.531 ( 2.841 1.641 -2.063) 3.876 7.200 ( -13.378 -7.724 2.095) 15.589 7.429 ( -1.572 -0.908 -0.246) 1.832 11.168 ( -10.018 -5.784 1.299) 11.641 11.715 ( -12.817 -7.400 -10.516) 18.155 11.857 ( -18.780 -10.843 13.613) 25.604 12.980 ( -0.208 -0.120 -0.838) 0.871 14.323 ( 20.060 11.581 7.960) 24.492 15.569 ( -1.577 -0.911 -10.925) 11.076 18.875 ( 0.521 0.301 0.060) 0.605 19.017 ( 2.721 1.571 -0.262) 3.153 38.773 ( 0.274 0.158 0.080) 0.326 63.510 ( -45.011 -25.987 -0.092) 51.974 ======================= Grid point 731 (124/146) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( 16.292 9.406 -2.106) 18.930 2.449 ( 6.145 3.548 -5.632) 9.059 3.320 ( 24.223 13.985 -3.322) 28.167 3.382 ( 12.372 7.143 1.639) 14.380 5.034 ( 19.412 11.207 -5.359) 23.047 5.176 ( 17.515 10.112 12.434) 23.741 5.764 ( 1.384 0.799 1.002) 1.886 6.168 ( 3.012 1.739 0.529) 3.518 6.587 ( 1.974 1.140 -1.760) 2.880 6.731 ( -17.640 -10.185 3.647) 20.693 7.570 ( 4.755 2.745 -1.646) 5.732 10.910 ( -12.427 -7.175 0.720) 14.367 11.179 ( -24.375 -14.073 2.838) 28.289 11.676 ( -5.996 -3.462 0.507) 6.943 12.987 ( 0.806 0.465 -0.322) 0.985 14.648 ( 9.380 5.415 9.714) 14.549 15.586 ( 2.120 1.224 -12.527) 12.764 18.887 ( 0.530 0.306 0.056) 0.615 19.073 ( 2.221 1.282 -0.345) 2.588 38.796 ( 1.552 0.896 0.139) 1.797 62.594 ( -35.106 -20.268 -0.182) 40.537 ======================= Grid point 733 (125/146) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( 12.474 7.202 -1.555) 14.487 2.616 ( 8.123 4.690 -6.504) 11.414 3.655 ( 11.287 6.517 1.364) 13.105 3.758 ( 13.959 8.059 -1.212) 16.164 5.398 ( 13.704 7.912 -2.566) 16.031 5.588 ( 16.774 9.684 10.198) 21.889 5.801 ( 1.792 1.035 0.493) 2.127 6.162 ( -2.947 -1.701 -2.748) 4.374 6.513 ( -1.742 -1.006 7.014) 7.297 6.619 ( 0.899 0.519 -1.179) 1.571 7.598 ( -1.952 -1.127 -4.330) 4.882 10.621 ( -12.519 -7.228 0.159) 14.457 10.705 ( -16.877 -9.744 5.231) 20.178 11.529 ( -6.842 -3.950 -2.223) 8.207 13.014 ( 1.476 0.852 0.098) 1.707 14.794 ( 4.362 2.519 7.481) 9.018 15.630 ( 1.372 0.792 -9.262) 9.396 18.898 ( 0.450 0.260 0.042) 0.521 19.117 ( 1.646 0.950 -0.313) 1.926 38.835 ( 1.719 0.993 0.172) 1.993 61.924 ( -23.990 -13.851 -0.232) 27.702 ======================= Grid point 735 (126/146) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.673 ( 7.923 4.574 -0.977) 9.201 2.795 ( 7.163 4.136 -5.164) 9.751 3.876 ( 7.850 4.532 0.880) 9.107 3.957 ( 4.197 2.423 0.754) 4.905 5.645 ( 7.628 4.404 -0.945) 8.858 5.841 ( 1.562 0.902 0.143) 1.809 5.925 ( 13.225 7.636 8.258) 17.361 6.134 ( 1.457 0.841 -2.887) 3.341 6.529 ( 0.523 0.302 4.582) 4.621 6.631 ( 0.197 0.114 -0.585) 0.628 7.510 ( -4.859 -2.805 -5.376) 7.770 10.366 ( -9.490 -5.479 -0.111) 10.959 10.420 ( -8.395 -4.847 5.097) 10.953 11.378 ( -6.064 -3.501 -2.791) 7.538 13.048 ( 1.388 0.801 0.224) 1.618 14.868 ( 2.355 1.360 4.376) 5.152 15.643 ( -0.090 -0.052 -5.125) 5.126 18.907 ( 0.299 0.173 0.025) 0.346 19.147 ( 1.010 0.583 -0.203) 1.184 38.868 ( 1.178 0.680 0.146) 1.368 61.499 ( -13.683 -7.900 -0.195) 15.801 ======================= Grid point 737 (127/146) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( 2.730 1.576 -0.335) 3.170 2.916 ( 2.955 1.706 -2.034) 3.972 3.994 ( 0.188 0.109 0.675) 0.709 4.000 ( 2.807 1.621 0.297) 3.255 5.747 ( 1.891 1.092 -0.200) 2.192 5.867 ( 0.625 0.361 0.015) 0.722 6.161 ( 4.652 2.686 1.600) 5.605 6.227 ( 7.562 4.366 2.827) 9.178 6.476 ( -5.008 -2.891 -1.002) 5.869 6.632 ( -0.003 -0.002 -0.159) 0.159 7.422 ( -2.219 -1.281 -2.323) 3.458 10.213 ( -3.571 -2.062 -0.078) 4.124 10.305 ( -2.193 -1.266 2.210) 3.361 11.275 ( -2.564 -1.480 -1.310) 3.238 13.071 ( 0.564 0.325 0.104) 0.659 14.904 ( 0.815 0.470 1.437) 1.718 15.637 ( -0.272 -0.157 -1.601) 1.632 18.911 ( 0.105 0.060 0.008) 0.121 19.163 ( 0.340 0.196 -0.068) 0.398 38.886 ( 0.402 0.232 0.058) 0.467 61.295 ( -4.416 -2.549 -0.076) 5.099 ======================= Grid point 755 (128/146) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 13.019 22.549 0.000) 26.037 1.664 ( 20.613 35.702 0.000) 41.225 2.397 ( -2.883 -4.994 0.000) 5.766 2.863 ( 4.134 7.160 0.000) 8.267 3.710 ( 14.973 25.935 0.000) 29.947 4.642 ( 2.819 4.882 0.000) 5.637 5.732 ( 0.035 0.060 0.000) 0.070 5.873 ( 3.525 6.106 0.000) 7.051 6.451 ( 1.764 3.056 0.000) 3.529 6.859 ( 10.326 17.885 0.000) 20.652 8.183 ( -18.634 -32.275 0.000) 37.267 11.396 ( -3.143 -5.443 0.000) 6.286 11.777 ( 1.737 3.009 0.000) 3.474 12.574 ( -12.885 -22.318 -0.000) 25.770 12.982 ( -0.760 -1.316 0.000) 1.519 13.567 ( 18.203 31.529 0.000) 36.406 15.734 ( -5.741 -9.944 0.000) 11.483 18.862 ( 0.238 0.413 0.000) 0.476 18.932 ( 1.725 2.988 0.000) 3.450 38.800 ( -1.173 -2.032 0.000) 2.346 64.874 ( -26.689 -46.227 0.000) 53.378 ======================= Grid point 757 (129/146) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 14.287 21.559 -1.686) 25.918 2.338 ( 4.799 7.641 14.273) 16.886 2.396 ( 21.655 19.688 -16.711) 33.702 3.048 ( 7.232 10.454 0.832) 12.739 4.267 ( 20.893 23.211 -0.307) 31.231 4.781 ( 6.654 7.358 2.346) 10.194 5.736 ( 0.307 0.391 0.791) 0.935 6.007 ( 4.953 5.525 0.331) 7.427 6.521 ( 2.080 3.842 -1.127) 4.512 7.188 ( 8.395 8.810 0.827) 12.198 7.551 ( -19.367 -22.623 0.162) 29.781 11.249 ( -6.792 -7.265 0.785) 9.976 11.776 ( -2.350 -2.202 -3.741) 4.937 12.038 ( -20.445 -24.830 5.216) 32.584 12.967 ( 0.482 -1.263 -0.544) 1.457 14.174 ( 17.855 24.043 3.561) 30.159 15.578 ( -3.043 -5.029 -5.002) 7.718 18.872 ( 0.364 0.581 0.033) 0.686 18.993 ( 2.180 2.351 -0.116) 3.209 38.773 ( -0.310 -0.408 0.032) 0.513 63.882 ( -35.751 -41.222 -0.034) 54.566 ======================= Grid point 759 (130/146) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 12.176 19.989 -1.878) 23.480 2.414 ( 3.569 5.672 -2.691) 7.222 3.047 ( 24.705 18.058 -3.102) 30.758 3.307 ( 9.214 13.322 0.932) 16.225 4.835 ( 20.125 18.553 -3.099) 27.547 5.020 ( 11.947 9.722 7.946) 17.331 5.752 ( 0.937 0.796 0.895) 1.521 6.133 ( 4.002 3.815 0.725) 5.576 6.589 ( 1.196 3.993 -1.450) 4.414 6.906 ( -18.211 -18.004 2.001) 25.686 7.501 ( 6.658 4.417 -0.586) 8.012 11.024 ( -10.090 -9.011 0.804) 13.552 11.408 ( -22.170 -20.869 -0.015) 30.447 11.713 ( -3.685 -5.752 2.440) 7.254 12.976 ( 1.146 0.321 -0.385) 1.251 14.592 ( 8.800 14.340 7.844) 18.564 15.538 ( 2.124 -2.292 -10.108) 10.580 18.885 ( 0.365 0.735 0.046) 0.822 19.049 ( 2.107 1.634 -0.245) 2.678 38.782 ( 1.004 0.770 0.087) 1.268 62.930 ( -32.782 -31.320 -0.111) 45.339 ======================= Grid point 761 (131/146) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 9.166 17.798 -1.604) 20.084 2.568 ( 5.215 9.341 -4.782) 11.719 3.531 ( 15.145 9.213 0.079) 17.728 3.629 ( 11.948 15.550 -1.350) 19.657 5.257 ( 13.263 11.260 -3.972) 17.846 5.396 ( 17.486 11.560 10.587) 23.483 5.784 ( 1.552 1.175 0.632) 2.047 6.192 ( -0.814 0.612 -1.482) 1.798 6.536 ( -6.892 -8.750 5.162) 12.276 6.637 ( -0.196 3.531 -1.125) 3.711 7.588 ( 1.396 -1.176 -2.730) 3.284 10.739 ( -11.548 -10.571 0.912) 15.682 10.884 ( -17.622 -14.704 3.211) 23.175 11.579 ( -5.077 -6.359 -1.133) 8.216 13.011 ( 1.282 2.344 0.015) 2.672 14.784 ( 2.439 7.590 8.105) 11.368 15.576 ( 3.900 -2.206 -10.037) 10.992 18.898 ( 0.252 0.849 0.044) 0.887 19.096 ( 1.839 0.967 -0.289) 2.097 38.815 ( 1.635 0.972 0.138) 1.908 62.177 ( -25.071 -21.251 -0.186) 32.866 ======================= Grid point 763 (132/146) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( 5.827 15.037 -0.844) 16.148 2.753 ( 4.031 11.167 -5.019) 12.890 3.804 ( 8.822 6.599 1.213) 11.084 3.922 ( 5.960 10.390 -0.923) 12.013 5.549 ( 9.834 7.039 -1.758) 12.220 5.763 ( 14.336 7.847 8.745) 18.536 5.825 ( 1.679 1.340 0.381) 2.181 6.144 ( -1.964 0.304 -3.651) 4.157 6.483 ( 3.050 -2.217 6.381) 7.412 6.659 ( -1.058 3.170 -0.559) 3.388 7.536 ( -3.034 -5.280 -5.043) 7.907 10.455 ( -9.086 -9.173 1.852) 13.043 10.528 ( -11.575 -8.035 3.031) 14.413 11.423 ( -5.254 -6.865 -2.471) 8.991 13.059 ( 0.603 3.965 0.250) 4.019 14.862 ( 0.851 3.751 5.530) 6.736 15.606 ( 2.587 -3.046 -6.607) 7.721 18.909 ( 0.050 0.903 0.032) 0.905 19.130 ( 1.440 0.356 -0.232) 1.501 38.850 ( 1.526 0.502 0.149) 1.614 61.658 ( -16.399 -12.643 -0.200) 20.708 ======================= Grid point 765 (133/146) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.878 ( 0.757 12.951 1.162) 13.025 2.902 ( 0.982 9.423 -4.722) 10.585 3.953 ( 3.987 0.999 0.949) 4.218 4.054 ( -0.833 9.730 -0.034) 9.766 5.713 ( 4.158 2.558 -0.491) 4.907 5.859 ( 0.965 0.822 0.027) 1.268 6.049 ( 11.609 4.546 6.274) 13.957 6.175 ( 3.003 3.132 -1.969) 4.765 6.493 ( -0.276 -3.246 2.252) 3.960 6.667 ( -1.649 3.090 -0.102) 3.503 7.420 ( -2.453 -6.479 -4.339) 8.174 10.264 ( -5.643 -4.398 0.247) 7.159 10.332 ( -4.268 -4.009 3.330) 6.736 11.283 ( -2.926 -6.151 -2.120) 7.134 13.102 ( -0.806 4.632 0.209) 4.706 14.899 ( 0.585 1.487 2.710) 3.146 15.608 ( 1.597 -3.339 -3.082) 4.816 18.917 ( -0.199 0.882 0.016) 0.904 19.151 ( 0.935 -0.174 -0.122) 0.959 38.874 ( 1.031 -0.148 0.098) 1.046 61.362 ( -8.008 -5.769 -0.129) 9.870 ======================= Grid point 767 (134/146) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.949 ( -7.782 13.479 -0.000) 15.564 2.959 ( -1.559 2.701 0.000) 3.119 3.983 ( 0.627 -1.087 -0.000) 1.255 4.098 ( -4.653 8.060 0.000) 9.307 5.758 ( 0.005 -0.010 0.000) 0.011 5.871 ( -0.028 0.048 0.000) 0.056 6.173 ( 0.726 -1.257 -0.000) 1.451 6.271 ( 1.033 -1.789 0.000) 2.066 6.431 ( -0.035 0.060 0.000) 0.069 6.666 ( -1.859 3.220 0.000) 3.718 7.362 ( 2.682 -4.645 -0.000) 5.364 10.191 ( 0.128 -0.222 0.000) 0.256 10.282 ( 0.564 -0.977 0.000) 1.128 11.224 ( 2.089 -3.618 0.000) 4.178 13.118 ( -2.439 4.225 0.000) 4.879 14.911 ( -0.171 0.297 0.000) 0.343 15.604 ( 1.781 -3.086 -0.000) 3.563 18.920 ( -0.451 0.781 0.000) 0.902 19.159 ( 0.345 -0.597 0.000) 0.690 38.882 ( 0.383 -0.663 0.000) 0.766 61.266 ( 0.211 -0.365 0.000) 0.421 ======================= Grid point 789 (135/146) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 12.727 22.044 0.000) 25.455 2.419 ( 3.769 6.527 0.000) 7.537 2.906 ( 14.891 25.791 0.000) 29.781 3.300 ( 8.615 14.921 0.000) 17.229 4.749 ( 14.346 24.848 -0.000) 28.692 4.965 ( 6.545 11.335 0.000) 13.089 5.748 ( 0.513 0.888 0.000) 1.025 6.116 ( 3.043 5.270 0.000) 6.085 6.603 ( 2.428 4.206 0.000) 4.857 6.975 ( -13.407 -23.222 0.000) 26.814 7.460 ( 3.877 6.716 0.000) 7.754 11.067 ( -6.536 -11.321 0.000) 13.073 11.502 ( -16.040 -27.782 0.000) 32.080 11.708 ( -2.929 -5.074 -0.000) 5.859 12.964 ( 0.635 1.100 0.000) 1.270 14.596 ( 10.121 17.531 0.000) 20.243 15.501 ( -1.440 -2.495 0.000) 2.881 18.886 ( 0.470 0.814 0.000) 0.940 19.038 ( 1.281 2.220 0.000) 2.563 38.777 ( 0.475 0.823 0.000) 0.951 63.060 ( -23.447 -40.612 0.000) 46.895 ======================= Grid point 791 (136/146) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 8.970 16.855 -1.392) 19.143 2.617 ( 6.007 16.986 -0.595) 18.027 3.363 ( 15.047 13.789 -1.051) 20.437 3.625 ( 9.917 18.445 -0.239) 20.943 5.189 ( 10.054 16.132 -6.428) 20.066 5.242 ( 14.155 13.260 9.202) 21.468 5.773 ( 1.110 1.312 0.312) 1.746 6.201 ( 1.624 2.917 -0.352) 3.357 6.568 ( -10.058 -15.115 1.881) 18.253 6.675 ( 0.879 4.204 -0.605) 4.337 7.550 ( 1.771 0.247 -0.878) 1.992 10.803 ( -9.878 -13.795 0.612) 16.978 10.998 ( -14.695 -18.993 0.864) 24.030 11.586 ( -4.109 -7.287 -0.208) 8.368 13.009 ( 2.019 3.152 0.001) 3.743 14.840 ( 2.723 10.173 4.477) 11.443 15.484 ( 2.362 -2.924 -5.347) 6.537 18.903 ( 0.403 1.079 0.022) 1.152 19.078 ( 1.355 1.290 -0.121) 1.875 38.801 ( 1.086 1.136 0.053) 1.572 62.333 ( -21.320 -28.372 -0.071) 35.489 ======================= Grid point 793 (137/146) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( 7.160 11.389 -2.686) 13.718 2.913 ( 2.467 25.203 0.095) 25.323 3.682 ( 11.550 5.566 -0.618) 12.836 3.962 ( 7.112 18.086 -1.081) 19.464 5.468 ( 8.820 10.044 -2.345) 13.571 5.606 ( 13.380 9.336 7.132) 17.806 5.810 ( 1.576 1.460 0.392) 2.184 6.197 ( -3.422 0.335 -4.385) 5.572 6.400 ( 1.962 -5.118 6.576) 8.561 6.714 ( -0.865 3.776 -0.583) 3.917 7.521 ( -1.895 -5.532 -3.010) 6.576 10.499 ( -8.691 -12.441 2.115) 15.323 10.635 ( -11.435 -11.025 0.865) 15.908 11.429 ( -4.853 -8.848 -1.331) 10.179 13.087 ( 1.928 5.388 0.215) 5.726 14.918 ( -1.572 5.631 5.134) 7.781 15.507 ( 3.961 -4.489 -6.010) 8.482 18.920 ( 0.149 1.335 0.029) 1.343 19.109 ( 1.300 0.387 -0.163) 1.366 38.831 ( 1.244 0.596 0.094) 1.383 61.789 ( -15.916 -17.613 -0.126) 23.739 ======================= Grid point 795 (138/146) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.891 ( 4.945 9.444 -2.771) 11.014 3.157 ( -3.569 25.244 1.076) 25.517 3.873 ( 6.958 1.390 -0.580) 7.119 4.195 ( 0.337 16.196 -0.839) 16.221 5.665 ( 5.266 4.723 -1.177) 7.171 5.848 ( 1.578 1.099 0.182) 1.931 5.887 ( 11.813 4.266 6.620) 14.197 6.177 ( 0.067 2.422 -4.438) 5.056 6.430 ( 3.822 -2.570 5.880) 7.469 6.728 ( -1.368 3.418 -0.210) 3.688 7.395 ( -3.789 -8.864 -4.575) 10.670 10.298 ( -4.419 -6.169 2.014) 7.851 10.382 ( -7.470 -6.703 1.357) 10.128 11.260 ( -3.742 -9.643 -1.894) 10.516 13.169 ( 0.237 6.890 0.276) 6.900 14.928 ( -1.695 2.861 3.307) 4.690 15.520 ( 3.357 -5.486 -3.791) 7.466 18.933 ( -0.230 1.502 0.022) 1.520 19.130 ( 1.137 -0.392 -0.124) 1.209 38.853 ( 1.088 -0.232 0.091) 1.116 61.442 ( -9.602 -9.163 -0.120) 13.273 ======================= Grid point 797 (139/146) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.020 ( 0.169 6.975 -1.343) 7.106 3.279 ( -8.957 21.395 0.886) 23.212 3.956 ( 1.920 0.593 -0.375) 2.044 4.300 ( -5.324 14.339 -0.254) 15.298 5.748 ( 1.623 0.988 -0.227) 1.913 5.870 ( 0.367 0.250 -0.044) 0.446 6.091 ( 8.290 -0.118 3.486) 8.994 6.210 ( 2.012 -1.939 -2.208) 3.562 6.449 ( -0.296 0.564 2.097) 2.191 6.741 ( -1.687 4.240 0.097) 4.564 7.261 ( 0.191 -9.306 -2.547) 9.650 10.196 ( -2.165 -2.743 0.039) 3.494 10.275 ( -1.228 -1.306 1.570) 2.383 11.138 ( 0.757 -8.522 -0.995) 8.613 13.220 ( -2.398 6.974 0.120) 7.376 14.926 ( -0.929 1.481 1.116) 2.074 15.519 ( 3.083 -5.633 -1.247) 6.541 18.941 ( -0.640 1.504 0.008) 1.635 19.140 ( 0.846 -0.944 -0.044) 1.268 38.863 ( 0.798 -0.866 0.038) 1.178 61.276 ( -3.039 -3.041 -0.049) 4.299 ======================= Grid point 821 (140/146) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.678 ( 6.836 11.840 0.000) 13.672 3.045 ( 13.470 23.331 0.000) 26.940 3.588 ( 5.284 9.153 0.000) 10.569 3.996 ( 10.616 18.387 0.000) 21.231 5.450 ( 6.720 11.639 -0.000) 13.439 5.525 ( 7.748 13.420 0.000) 15.496 5.803 ( 0.983 1.702 0.000) 1.966 6.241 ( 0.422 0.731 -0.000) 0.844 6.345 ( -3.760 -6.513 0.000) 7.520 6.744 ( 1.427 2.471 0.000) 2.853 7.507 ( -2.614 -4.527 0.000) 5.227 10.511 ( -8.048 -13.940 0.000) 16.096 10.682 ( -8.099 -14.028 0.000) 16.198 11.425 ( -5.266 -9.121 0.000) 10.532 13.097 ( 3.206 5.553 0.000) 6.412 14.976 ( 2.067 3.579 0.000) 4.133 15.435 ( -1.052 -1.821 0.000) 2.103 18.926 ( 0.706 1.223 0.000) 1.412 19.099 ( 0.471 0.816 0.000) 0.943 38.823 ( 0.550 0.953 0.000) 1.100 61.840 ( -12.364 -21.415 0.000) 24.728 ======================= Grid point 823 (141/146) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.901 ( 5.913 11.017 -1.264) 12.567 3.449 ( 1.886 27.540 2.947) 27.761 3.744 ( 8.970 1.205 -2.620) 9.422 4.318 ( 5.780 17.402 -0.688) 18.349 5.644 ( 4.128 7.716 -1.531) 8.884 5.748 ( 8.479 4.892 3.944) 10.554 5.836 ( 1.219 1.061 0.169) 1.624 6.213 ( -2.414 -0.153 -4.814) 5.387 6.338 ( 4.468 0.154 5.709) 7.251 6.771 ( -0.418 1.806 -0.245) 1.869 7.379 ( -4.515 -8.607 -1.926) 9.909 10.305 ( -3.987 -6.660 1.119) 7.843 10.432 ( -7.218 -9.560 0.266) 11.981 11.233 ( -5.341 -11.000 -0.747) 12.251 13.214 ( 2.758 7.172 0.140) 7.686 14.998 ( -2.139 2.564 2.065) 3.926 15.412 ( 1.931 -4.866 -2.304) 5.720 18.949 ( 0.335 1.631 0.013) 1.665 19.111 ( 0.573 -0.237 -0.055) 0.623 38.837 ( 0.543 0.037 0.037) 0.545 61.496 ( -8.738 -12.107 -0.049) 14.931 ======================= Grid point 825 (142/146) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.082 ( 2.675 9.954 -1.545) 10.422 3.592 ( -5.639 12.169 3.896) 13.966 3.956 ( 4.938 12.985 -3.001) 14.213 4.520 ( -1.501 16.062 -0.850) 16.154 5.734 ( 1.261 2.341 -0.617) 2.729 5.862 ( 0.852 0.400 0.052) 0.943 5.926 ( 9.679 -0.268 3.980) 10.469 6.163 ( -0.678 -5.490 -3.301) 6.442 6.446 ( 3.672 5.344 4.123) 7.683 6.784 ( 0.373 2.254 -0.202) 2.294 7.201 ( -4.630 -10.432 -2.952) 11.789 10.206 ( -3.048 -4.400 0.227) 5.357 10.293 ( -1.716 -0.808 1.446) 2.385 11.046 ( -2.400 -11.976 -1.048) 12.259 13.315 ( 0.162 7.442 0.146) 7.445 14.978 ( -2.643 2.563 1.487) 3.970 15.399 ( 3.202 -6.621 -1.641) 7.536 18.967 ( -0.333 1.937 0.013) 1.965 19.115 ( 0.759 -1.119 -0.045) 1.353 38.843 ( 0.565 -0.704 0.034) 0.904 61.300 ( -4.376 -5.331 -0.045) 6.898 ======================= Grid point 827 (143/146) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.160 ( -4.074 7.057 -0.000) 8.148 3.591 ( -3.825 6.625 0.000) 7.650 4.073 ( -7.936 13.745 0.000) 15.871 4.585 ( -7.907 13.695 0.000) 15.814 5.754 ( 0.114 -0.197 0.000) 0.228 5.871 ( 0.035 -0.060 0.000) 0.069 6.052 ( 2.541 -4.401 -0.000) 5.082 6.087 ( 4.727 -8.187 0.000) 9.453 6.512 ( -2.566 4.444 0.000) 5.132 6.819 ( -1.669 2.892 0.000) 3.339 7.082 ( 4.507 -7.806 -0.000) 9.014 10.149 ( 1.162 -2.013 0.000) 2.324 10.291 ( -1.639 2.838 0.000) 3.277 10.958 ( 5.440 -9.423 0.000) 10.881 13.354 ( -3.503 6.067 0.000) 7.006 14.968 ( -1.729 2.995 0.000) 3.459 15.393 ( 3.971 -6.878 0.000) 7.942 18.974 ( -1.064 1.842 0.000) 2.127 19.116 ( 0.859 -1.488 0.000) 1.718 38.844 ( 0.570 -0.988 0.000) 1.141 61.237 ( 0.604 -1.046 0.000) 1.208 ======================= Grid point 855 (144/146) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.111 ( 5.820 10.080 0.000) 11.639 3.686 ( -1.719 -2.977 0.000) 3.437 4.004 ( 13.723 23.769 -0.000) 27.446 4.620 ( 7.308 12.657 0.000) 14.615 5.763 ( 1.990 3.448 -0.000) 3.981 5.802 ( 0.992 1.719 0.000) 1.985 5.856 ( 0.653 1.131 0.000) 1.306 6.138 ( -3.621 -6.272 -0.000) 7.242 6.440 ( 4.832 8.368 0.000) 9.663 6.788 ( 0.225 0.389 0.000) 0.450 7.194 ( -5.757 -9.971 0.000) 11.513 10.211 ( -2.958 -5.123 0.000) 5.916 10.305 ( -0.515 -0.892 0.000) 1.030 11.004 ( -6.859 -11.880 0.000) 13.718 13.351 ( 3.596 6.228 0.000) 7.192 15.029 ( 0.493 0.854 0.000) 0.986 15.324 ( -2.268 -3.928 0.000) 4.535 18.982 ( 0.927 1.605 0.000) 1.853 19.101 ( -0.406 -0.703 0.000) 0.811 38.834 ( -0.160 -0.277 0.000) 0.319 61.312 ( -3.871 -6.704 0.000) 7.742 ======================= Grid point 857 (145/146) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.278 ( 1.075 9.785 -0.481) 9.856 3.604 ( -1.228 -5.435 0.808) 5.631 4.368 ( 0.063 21.734 -0.313) 21.736 4.793 ( -0.924 10.810 -0.436) 10.858 5.760 ( -1.810 0.421 0.007) 1.858 5.853 ( 3.496 -3.335 0.477) 4.856 5.892 ( 4.427 -1.187 0.805) 4.653 6.008 ( -2.325 -7.870 -0.980) 8.265 6.593 ( 1.214 8.188 1.067) 8.346 6.818 ( 3.307 1.259 -0.199) 3.545 7.001 ( -4.688 -9.507 -0.828) 10.633 10.121 ( -1.129 -3.487 -0.007) 3.665 10.362 ( 0.480 7.163 0.428) 7.192 10.798 ( -1.146 -12.980 -0.320) 13.034 13.440 ( 0.075 4.815 0.025) 4.816 15.040 ( -1.875 3.980 0.373) 4.416 15.266 ( 1.962 -6.831 -0.394) 7.118 19.008 ( -0.248 2.135 0.004) 2.149 19.087 ( 0.358 -1.702 -0.008) 1.740 38.829 ( 0.154 -0.589 0.005) 0.609 61.227 ( -1.110 -2.276 -0.006) 2.532 ======================= Grid point 887 (146/146) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.460 ( -3.853 -7.707 0.000) 8.616 3.460 ( 3.853 7.707 0.000) 8.616 4.619 ( -0.000 -0.000 -0.000) 0.000 4.907 ( -0.000 -0.000 0.000) 0.000 5.767 ( -0.681 -1.362 0.000) 1.523 5.767 ( 0.681 1.362 0.000) 1.523 5.911 ( -1.115 -2.230 0.000) 2.493 5.911 ( 1.115 2.230 0.000) 2.493 6.708 ( -0.000 -0.000 0.000) 0.000 6.852 ( -1.829 -3.657 0.000) 4.089 6.852 ( 1.829 3.657 0.000) 4.089 10.085 ( -0.000 -0.000 0.000) 0.000 10.552 ( -5.181 -10.361 0.000) 11.584 10.552 ( 5.181 10.361 0.000) 11.584 13.489 ( -0.000 -0.000 0.000) 0.000 15.138 ( -2.643 -5.287 0.000) 5.911 15.138 ( 2.643 5.287 0.000) 5.911 19.050 ( -0.920 -1.840 0.000) 2.057 19.050 ( 0.920 1.840 0.000) 2.057 38.823 ( -0.000 -0.000 0.000) 0.000 61.205 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/28350 10.0 1384.633 1384.633 341.140 -0.000 -0.000 -0.000 3/28350 20.0 1072.481 1072.481 396.962 -0.000 -0.000 -0.000 3/28350 30.0 555.702 555.702 222.238 0.000 -0.000 0.000 3/28350 40.0 291.294 291.294 116.797 0.000 -0.000 0.000 3/28350 50.0 174.655 174.655 69.403 0.000 -0.000 0.000 3/28350 60.0 118.500 118.500 46.870 0.000 -0.000 0.000 3/28350 70.0 87.823 87.823 34.717 0.000 -0.000 0.000 3/28350 80.0 69.124 69.124 27.368 0.000 -0.000 0.000 3/28350 90.0 56.734 56.734 22.515 0.000 -0.000 0.000 3/28350 100.0 48.016 48.016 19.097 0.000 -0.000 0.000 3/28350 110.0 41.651 41.651 16.578 0.000 -0.000 0.000 3/28350 120.0 36.999 36.999 14.671 0.000 -0.000 0.000 3/28350 130.0 33.853 33.853 13.226 0.000 -0.000 -0.000 3/28350 140.0 32.343 32.343 12.180 0.000 0.000 -0.000 3/28350 150.0 32.882 32.882 11.528 0.000 0.000 -0.000 3/28350 160.0 36.112 36.112 11.312 0.000 0.000 -0.000 3/28350 170.0 42.845 42.845 11.603 0.000 0.000 -0.000 3/28350 180.0 53.983 53.983 12.491 0.000 0.000 -0.000 3/28350 190.0 70.450 70.450 14.070 0.000 0.000 -0.000 3/28350 200.0 93.116 93.116 16.434 0.000 0.000 -0.000 3/28350 210.0 122.749 122.749 19.666 0.000 0.000 -0.000 3/28350 220.0 159.969 159.969 23.834 0.000 0.000 -0.000 3/28350 230.0 205.226 205.226 28.987 0.000 0.000 -0.000 3/28350 240.0 258.789 258.789 35.151 0.000 0.000 -0.000 3/28350 250.0 320.755 320.755 42.336 0.000 0.000 -0.000 3/28350 260.0 391.053 391.053 50.530 0.000 0.000 -0.000 3/28350 270.0 469.468 469.468 59.704 0.000 0.000 -0.000 3/28350 280.0 555.660 555.660 69.818 0.000 0.000 -0.000 3/28350 290.0 649.191 649.191 80.816 0.000 0.000 -0.000 3/28350 300.0 749.542 749.542 92.636 0.000 0.000 -0.000 3/28350 310.0 856.141 856.141 105.209 0.000 0.000 -0.000 3/28350 320.0 968.379 968.379 118.461 0.000 0.000 -0.000 3/28350 330.0 1085.629 1085.629 132.316 0.000 0.000 -0.000 3/28350 340.0 1207.260 1207.260 146.699 0.000 0.000 -0.000 3/28350 350.0 1332.648 1332.648 161.535 0.000 0.000 -0.000 3/28350 360.0 1461.188 1461.188 176.751 0.000 0.000 -0.000 3/28350 370.0 1592.300 1592.300 192.277 0.000 0.000 -0.000 3/28350 380.0 1725.433 1725.433 208.048 0.000 0.000 -0.000 3/28350 390.0 1860.071 1860.071 224.003 0.000 0.000 -0.000 3/28350 400.0 1995.736 1995.736 240.083 0.000 0.000 -0.000 3/28350 410.0 2131.986 2131.986 256.236 0.000 0.000 -0.000 3/28350 420.0 2268.417 2268.417 272.413 0.000 0.000 -0.000 3/28350 430.0 2404.664 2404.664 288.571 0.000 0.000 -0.000 3/28350 440.0 2540.397 2540.397 304.671 0.000 0.000 -0.000 3/28350 450.0 2675.322 2675.322 320.676 0.000 0.000 -0.000 3/28350 460.0 2809.176 2809.176 336.557 0.000 0.000 -0.000 3/28350 470.0 2941.731 2941.731 352.285 0.000 0.000 -0.000 3/28350 480.0 3072.785 3072.785 367.836 0.000 0.000 -0.000 3/28350 490.0 3202.163 3202.163 383.189 0.000 0.000 -0.000 3/28350 500.0 3329.717 3329.717 398.327 0.000 0.000 -0.000 3/28350 510.0 3455.320 3455.320 413.235 0.000 0.000 -0.000 3/28350 520.0 3578.867 3578.867 427.899 0.000 0.000 -0.000 3/28350 530.0 3700.270 3700.270 442.309 0.000 0.000 -0.000 3/28350 540.0 3819.459 3819.459 456.458 0.000 0.000 -0.000 3/28350 550.0 3936.381 3936.381 470.337 0.000 0.000 -0.000 3/28350 560.0 4050.994 4050.994 483.944 0.000 0.000 -0.000 3/28350 570.0 4163.270 4163.270 497.273 0.000 0.000 -0.000 3/28350 580.0 4273.190 4273.190 510.322 0.000 0.000 -0.000 3/28350 590.0 4380.747 4380.747 523.092 0.000 0.000 -0.000 3/28350 600.0 4485.940 4485.940 535.581 0.000 0.000 -0.000 3/28350 610.0 4588.778 4588.778 547.791 0.000 0.000 -0.000 3/28350 620.0 4689.274 4689.274 559.723 0.000 0.000 -0.000 3/28350 630.0 4787.449 4787.449 571.380 0.000 0.000 -0.000 3/28350 640.0 4883.325 4883.325 582.763 0.000 0.000 -0.000 3/28350 650.0 4976.933 4976.933 593.878 0.000 0.000 -0.000 3/28350 660.0 5068.304 5068.304 604.727 0.000 0.000 -0.000 3/28350 670.0 5157.474 5157.474 615.315 0.000 0.000 -0.000 3/28350 680.0 5244.479 5244.479 625.646 0.000 0.000 -0.000 3/28350 690.0 5329.360 5329.360 635.725 0.000 0.000 -0.000 3/28350 700.0 5412.157 5412.157 645.556 0.000 0.000 -0.000 3/28350 710.0 5492.912 5492.912 655.145 0.000 0.000 -0.000 3/28350 720.0 5571.670 5571.670 664.497 0.000 0.000 -0.000 3/28350 730.0 5648.474 5648.474 673.616 0.000 0.000 -0.000 3/28350 740.0 5723.368 5723.368 682.509 0.000 0.000 -0.000 3/28350 750.0 5796.397 5796.397 691.181 0.000 0.000 -0.000 3/28350 760.0 5867.606 5867.606 699.636 0.000 0.000 -0.000 3/28350 770.0 5937.039 5937.039 707.881 0.000 0.000 -0.000 3/28350 780.0 6004.741 6004.741 715.920 0.000 0.000 -0.000 3/28350 790.0 6070.754 6070.754 723.758 0.000 0.000 -0.000 3/28350 800.0 6135.123 6135.123 731.401 0.000 0.000 -0.000 3/28350 810.0 6197.891 6197.891 738.854 0.000 0.000 -0.000 3/28350 820.0 6259.100 6259.100 746.122 0.000 0.000 -0.000 3/28350 830.0 6318.790 6318.790 753.209 0.000 0.000 -0.000 3/28350 840.0 6377.004 6377.004 760.121 0.000 0.000 -0.000 3/28350 850.0 6433.780 6433.780 766.863 0.000 0.000 -0.000 3/28350 860.0 6489.158 6489.158 773.438 0.000 0.000 -0.000 3/28350 870.0 6543.177 6543.177 779.852 0.000 0.000 -0.000 3/28350 880.0 6595.873 6595.873 786.109 0.000 0.000 -0.000 3/28350 890.0 6647.283 6647.283 792.213 0.000 0.000 -0.000 3/28350 900.0 6697.443 6697.443 798.168 0.000 0.000 -0.000 3/28350 910.0 6746.388 6746.388 803.979 0.000 0.000 -0.000 3/28350 920.0 6794.151 6794.151 809.650 0.000 0.000 -0.000 3/28350 930.0 6840.765 6840.765 815.184 0.000 0.000 -0.000 3/28350 940.0 6886.263 6886.263 820.586 0.000 0.000 -0.000 3/28350 950.0 6930.676 6930.676 825.859 0.000 0.000 -0.000 3/28350 960.0 6974.034 6974.034 831.006 0.000 0.000 -0.000 3/28350 970.0 7016.366 7016.366 836.032 0.000 0.000 -0.000 3/28350 980.0 7057.701 7057.701 840.940 0.000 0.000 -0.000 3/28350 990.0 7098.068 7098.068 845.732 0.000 0.000 -0.000 3/28350 1000.0 7137.493 7137.493 850.412 0.000 0.000 -0.000 3/28350 Thermal conductivity related properties were written into "kappa-m15156.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:22:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|