----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:40:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.830318745000000 2.830318745000000 3.411941710000000 b 2.830318745000000 -2.830318745000000 3.411941710000000 c 2.830318745000000 2.830318745000000 -3.411941710000000 Atomic positions (fractional): *1 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 2 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 *3 F 0.14334911999436 0.64334911999436 0.78669823998872 18.998 4 F 0.35665088000564 0.14334911999436 0.50000000000000 18.998 5 F 0.85665088000564 0.35665088000564 0.21330176001128 18.998 6 F 0.64334911999436 0.85665088000564 0.50000000000000 18.998 *7 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 8 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.660637490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.660637490000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.823883420000000 Atomic positions (fractional): *1 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 2 3 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 1 4 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 2 *5 F 0.64334911999436 0.14334911999436 0.00000000000000 18.998 > 3 6 F 0.14334911999436 0.35665088000564 0.00000000000000 18.998 > 4 7 F 0.85665088000564 0.35665088000564 0.50000000000000 18.998 > 5 8 F 0.35665088000564 0.14334911999436 0.50000000000000 18.998 > 6 9 F 0.14334911999436 0.64334911999436 0.50000000000000 18.998 > 3 10 F 0.64334911999436 0.85665088000564 0.50000000000000 18.998 > 4 11 F 0.35665088000564 0.85665088000564 0.00000000000000 18.998 > 5 12 F 0.85665088000564 0.64334911999436 0.00000000000000 18.998 > 6 *13 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 7 14 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 8 15 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 7 16 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.321274980000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.321274980000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.647766839999999 Atomic positions (fractional): *1 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 1 4 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 1 7 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 1 8 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 1 9 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 2 10 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 2 11 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 2 12 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 2 13 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 2 14 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 2 15 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 2 16 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 2 17 H 0.00000000000000 0.25000000000000 0.25000000000000 1.008 > 1 18 H 0.50000000000000 0.25000000000000 0.25000000000000 1.008 > 1 19 H 0.00000000000000 0.75000000000000 0.25000000000000 1.008 > 1 20 H 0.50000000000000 0.75000000000000 0.25000000000000 1.008 > 1 21 H 0.00000000000000 0.25000000000000 0.75000000000000 1.008 > 1 22 H 0.50000000000000 0.25000000000000 0.75000000000000 1.008 > 1 23 H 0.00000000000000 0.75000000000000 0.75000000000000 1.008 > 1 24 H 0.50000000000000 0.75000000000000 0.75000000000000 1.008 > 1 25 H 0.25000000000000 0.00000000000000 0.25000000000000 1.008 > 2 26 H 0.75000000000000 0.00000000000000 0.25000000000000 1.008 > 2 27 H 0.25000000000000 0.50000000000000 0.25000000000000 1.008 > 2 28 H 0.75000000000000 0.50000000000000 0.25000000000000 1.008 > 2 29 H 0.25000000000000 0.00000000000000 0.75000000000000 1.008 > 2 30 H 0.75000000000000 0.00000000000000 0.75000000000000 1.008 > 2 31 H 0.25000000000000 0.50000000000000 0.75000000000000 1.008 > 2 32 H 0.75000000000000 0.50000000000000 0.75000000000000 1.008 > 2 *33 F 0.32167455999718 0.07167455999718 0.00000000000000 18.998 > 3 34 F 0.82167455999718 0.07167455999718 0.00000000000000 18.998 > 3 35 F 0.32167455999718 0.57167455999718 0.00000000000000 18.998 > 3 36 F 0.82167455999718 0.57167455999718 0.00000000000000 18.998 > 3 37 F 0.32167455999718 0.07167455999718 0.50000000000000 18.998 > 3 38 F 0.82167455999718 0.07167455999718 0.50000000000000 18.998 > 3 39 F 0.32167455999718 0.57167455999718 0.50000000000000 18.998 > 3 40 F 0.82167455999718 0.57167455999718 0.50000000000000 18.998 > 3 41 F 0.07167455999718 0.17832544000282 0.00000000000000 18.998 > 4 42 F 0.57167455999718 0.17832544000282 0.00000000000000 18.998 > 4 43 F 0.07167455999718 0.67832544000282 0.00000000000000 18.998 > 4 44 F 0.57167455999718 0.67832544000282 0.00000000000000 18.998 > 4 45 F 0.07167455999718 0.17832544000282 0.50000000000000 18.998 > 4 46 F 0.57167455999718 0.17832544000282 0.50000000000000 18.998 > 4 47 F 0.07167455999718 0.67832544000282 0.50000000000000 18.998 > 4 48 F 0.57167455999718 0.67832544000282 0.50000000000000 18.998 > 4 49 F 0.42832544000282 0.17832544000282 0.25000000000000 18.998 > 5 50 F 0.92832544000282 0.17832544000282 0.25000000000000 18.998 > 5 51 F 0.42832544000282 0.67832544000282 0.25000000000000 18.998 > 5 52 F 0.92832544000282 0.67832544000282 0.25000000000000 18.998 > 5 53 F 0.42832544000282 0.17832544000282 0.75000000000000 18.998 > 5 54 F 0.92832544000282 0.17832544000282 0.75000000000000 18.998 > 5 55 F 0.42832544000282 0.67832544000282 0.75000000000000 18.998 > 5 56 F 0.92832544000282 0.67832544000282 0.75000000000000 18.998 > 5 57 F 0.17832544000282 0.07167455999718 0.25000000000000 18.998 > 6 58 F 0.67832544000282 0.07167455999718 0.25000000000000 18.998 > 6 59 F 0.17832544000282 0.57167455999718 0.25000000000000 18.998 > 6 60 F 0.67832544000282 0.57167455999718 0.25000000000000 18.998 > 6 61 F 0.17832544000282 0.07167455999718 0.75000000000000 18.998 > 6 62 F 0.67832544000282 0.07167455999718 0.75000000000000 18.998 > 6 63 F 0.17832544000282 0.57167455999718 0.75000000000000 18.998 > 6 64 F 0.67832544000282 0.57167455999718 0.75000000000000 18.998 > 6 65 F 0.07167455999718 0.32167455999718 0.25000000000000 18.998 > 3 66 F 0.57167455999718 0.32167455999718 0.25000000000000 18.998 > 3 67 F 0.07167455999718 0.82167455999718 0.25000000000000 18.998 > 3 68 F 0.57167455999718 0.82167455999718 0.25000000000000 18.998 > 3 69 F 0.07167455999718 0.32167455999718 0.75000000000000 18.998 > 3 70 F 0.57167455999718 0.32167455999718 0.75000000000000 18.998 > 3 71 F 0.07167455999718 0.82167455999718 0.75000000000000 18.998 > 3 72 F 0.57167455999718 0.82167455999718 0.75000000000000 18.998 > 3 73 F 0.32167455999718 0.42832544000282 0.25000000000000 18.998 > 4 74 F 0.82167455999718 0.42832544000282 0.25000000000000 18.998 > 4 75 F 0.32167455999718 0.92832544000282 0.25000000000000 18.998 > 4 76 F 0.82167455999718 0.92832544000282 0.25000000000000 18.998 > 4 77 F 0.32167455999718 0.42832544000282 0.75000000000000 18.998 > 4 78 F 0.82167455999718 0.42832544000282 0.75000000000000 18.998 > 4 79 F 0.32167455999718 0.92832544000282 0.75000000000000 18.998 > 4 80 F 0.82167455999718 0.92832544000282 0.75000000000000 18.998 > 4 81 F 0.17832544000282 0.42832544000282 0.00000000000000 18.998 > 5 82 F 0.67832544000282 0.42832544000282 0.00000000000000 18.998 > 5 83 F 0.17832544000282 0.92832544000282 0.00000000000000 18.998 > 5 84 F 0.67832544000282 0.92832544000282 0.00000000000000 18.998 > 5 85 F 0.17832544000282 0.42832544000282 0.50000000000000 18.998 > 5 86 F 0.67832544000282 0.42832544000282 0.50000000000000 18.998 > 5 87 F 0.17832544000282 0.92832544000282 0.50000000000000 18.998 > 5 88 F 0.67832544000282 0.92832544000282 0.50000000000000 18.998 > 5 89 F 0.42832544000282 0.32167455999718 0.00000000000000 18.998 > 6 90 F 0.92832544000282 0.32167455999718 0.00000000000000 18.998 > 6 91 F 0.42832544000282 0.82167455999718 0.00000000000000 18.998 > 6 92 F 0.92832544000282 0.82167455999718 0.00000000000000 18.998 > 6 93 F 0.42832544000282 0.32167455999718 0.50000000000000 18.998 > 6 94 F 0.92832544000282 0.32167455999718 0.50000000000000 18.998 > 6 95 F 0.42832544000282 0.82167455999718 0.50000000000000 18.998 > 6 96 F 0.92832544000282 0.82167455999718 0.50000000000000 18.998 > 6 *97 K 0.00000000000000 0.00000000000000 0.12500000000000 39.098 > 7 98 K 0.50000000000000 0.00000000000000 0.12500000000000 39.098 > 7 99 K 0.00000000000000 0.50000000000000 0.12500000000000 39.098 > 7 100 K 0.50000000000000 0.50000000000000 0.12500000000000 39.098 > 7 101 K 0.00000000000000 0.00000000000000 0.62500000000000 39.098 > 7 102 K 0.50000000000000 0.00000000000000 0.62500000000000 39.098 > 7 103 K 0.00000000000000 0.50000000000000 0.62500000000000 39.098 > 7 104 K 0.50000000000000 0.50000000000000 0.62500000000000 39.098 > 7 105 K 0.00000000000000 0.00000000000000 0.37500000000000 39.098 > 8 106 K 0.50000000000000 0.00000000000000 0.37500000000000 39.098 > 8 107 K 0.00000000000000 0.50000000000000 0.37500000000000 39.098 > 8 108 K 0.50000000000000 0.50000000000000 0.37500000000000 39.098 > 8 109 K 0.00000000000000 0.00000000000000 0.87500000000000 39.098 > 8 110 K 0.50000000000000 0.00000000000000 0.87500000000000 39.098 > 8 111 K 0.00000000000000 0.50000000000000 0.87500000000000 39.098 > 8 112 K 0.50000000000000 0.50000000000000 0.87500000000000 39.098 > 8 113 K 0.25000000000000 0.25000000000000 0.37500000000000 39.098 > 7 114 K 0.75000000000000 0.25000000000000 0.37500000000000 39.098 > 7 115 K 0.25000000000000 0.75000000000000 0.37500000000000 39.098 > 7 116 K 0.75000000000000 0.75000000000000 0.37500000000000 39.098 > 7 117 K 0.25000000000000 0.25000000000000 0.87500000000000 39.098 > 7 118 K 0.75000000000000 0.25000000000000 0.87500000000000 39.098 > 7 119 K 0.25000000000000 0.75000000000000 0.87500000000000 39.098 > 7 120 K 0.75000000000000 0.75000000000000 0.87500000000000 39.098 > 7 121 K 0.25000000000000 0.25000000000000 0.12500000000000 39.098 > 8 122 K 0.75000000000000 0.25000000000000 0.12500000000000 39.098 > 8 123 K 0.25000000000000 0.75000000000000 0.12500000000000 39.098 > 8 124 K 0.75000000000000 0.75000000000000 0.12500000000000 39.098 > 8 125 K 0.25000000000000 0.25000000000000 0.62500000000000 39.098 > 8 126 K 0.75000000000000 0.25000000000000 0.62500000000000 39.098 > 8 127 K 0.25000000000000 0.75000000000000 0.62500000000000 39.098 > 8 128 K 0.75000000000000 0.75000000000000 0.62500000000000 39.098 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.9409157 0.0000000 0.0000000 0.0000000 1.9409157 0.0000000 0.0000000 0.0000000 1.8776087 -------------------------- Born effective charges -------------------------- 1 H 1.1798377 0.8036593 0.0000000 0.8036593 1.1798377 0.0000000 0.0000000 0.0000000 0.3178888 2 H 1.1798377 -0.8036593 0.0000000 -0.8036593 1.1798377 0.0000000 0.0000000 0.0000000 0.3178888 3 F -1.1635245 -0.3274750 0.0000000 -0.3274750 -1.1635245 0.0000000 0.0000000 0.0000000 -0.7605063 4 F -1.1635245 0.3274750 0.0000000 0.3274750 -1.1635245 0.0000000 0.0000000 0.0000000 -0.7605063 5 F -1.1635245 -0.3274750 0.0000000 -0.3274750 -1.1635245 0.0000000 0.0000000 0.0000000 -0.7605063 6 F -1.1635245 0.3274750 0.0000000 0.3274750 -1.1635245 0.0000000 0.0000000 0.0000000 -0.7605063 7 K 1.1472113 0.0000000 0.0000000 0.0000000 1.1472113 0.0000000 0.0000000 0.0000000 1.2031238 8 K 1.1472113 0.0000000 0.0000000 0.0000000 1.1472113 0.0000000 0.0000000 0.0000000 1.2031238 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 377 Number of blocks in projector: 377 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 117 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 80 Use standard eigh solver. Tree of FC basis block matrices: - (377, 369), data: False |-- (80, 77), data: True |-- (86, 86), data: True |-- (94, 92), data: True |-- (117, 114), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.318 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.325 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 377 Number of blocks in projector: 377 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 117 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 80 Use standard eigh solver. Tree of FC basis block matrices: - (377, 369), data: False |-- (80, 77), data: True |-- (86, 86), data: True |-- (94, 92), data: True |-- (117, 114), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:40:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:40:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.830318745000000 2.830318745000000 3.411941710000000 b 2.830318745000000 -2.830318745000000 3.411941710000000 c 2.830318745000000 2.830318745000000 -3.411941710000000 Atomic positions (fractional): 1 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 2 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 3 F 0.14334911999436 0.64334911999436 0.78669823998872 18.998 4 F 0.35665088000564 0.14334911999436 0.50000000000000 18.998 5 F 0.85665088000564 0.35665088000564 0.21330176001128 18.998 6 F 0.64334911999436 0.85665088000564 0.50000000000000 18.998 7 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 8 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.321274980000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.321274980000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.647766839999999 Atomic positions (fractional): 1 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 1 4 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 1 7 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 1 8 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 1 9 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 9 11 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 9 12 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 9 13 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 9 14 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 9 15 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 9 17 H 0.00000000000000 0.25000000000000 0.25000000000000 1.008 > 1 18 H 0.50000000000000 0.25000000000000 0.25000000000000 1.008 > 1 19 H 0.00000000000000 0.75000000000000 0.25000000000000 1.008 > 1 20 H 0.50000000000000 0.75000000000000 0.25000000000000 1.008 > 1 21 H 0.00000000000000 0.25000000000000 0.75000000000000 1.008 > 1 22 H 0.50000000000000 0.25000000000000 0.75000000000000 1.008 > 1 23 H 0.00000000000000 0.75000000000000 0.75000000000000 1.008 > 1 24 H 0.50000000000000 0.75000000000000 0.75000000000000 1.008 > 1 25 H 0.25000000000000 0.00000000000000 0.25000000000000 1.008 > 9 26 H 0.75000000000000 0.00000000000000 0.25000000000000 1.008 > 9 27 H 0.25000000000000 0.50000000000000 0.25000000000000 1.008 > 9 28 H 0.75000000000000 0.50000000000000 0.25000000000000 1.008 > 9 29 H 0.25000000000000 0.00000000000000 0.75000000000000 1.008 > 9 30 H 0.75000000000000 0.00000000000000 0.75000000000000 1.008 > 9 31 H 0.25000000000000 0.50000000000000 0.75000000000000 1.008 > 9 32 H 0.75000000000000 0.50000000000000 0.75000000000000 1.008 > 9 33 F 0.32167455999718 0.07167455999718 0.00000000000000 18.998 > 33 34 F 0.82167455999718 0.07167455999718 0.00000000000000 18.998 > 33 35 F 0.32167455999718 0.57167455999718 0.00000000000000 18.998 > 33 36 F 0.82167455999718 0.57167455999718 0.00000000000000 18.998 > 33 37 F 0.32167455999718 0.07167455999718 0.50000000000000 18.998 > 33 38 F 0.82167455999718 0.07167455999718 0.50000000000000 18.998 > 33 39 F 0.32167455999718 0.57167455999718 0.50000000000000 18.998 > 33 40 F 0.82167455999718 0.57167455999718 0.50000000000000 18.998 > 33 41 F 0.07167455999718 0.17832544000282 0.00000000000000 18.998 > 41 42 F 0.57167455999718 0.17832544000282 0.00000000000000 18.998 > 41 43 F 0.07167455999718 0.67832544000282 0.00000000000000 18.998 > 41 44 F 0.57167455999718 0.67832544000282 0.00000000000000 18.998 > 41 45 F 0.07167455999718 0.17832544000282 0.50000000000000 18.998 > 41 46 F 0.57167455999718 0.17832544000282 0.50000000000000 18.998 > 41 47 F 0.07167455999718 0.67832544000282 0.50000000000000 18.998 > 41 48 F 0.57167455999718 0.67832544000282 0.50000000000000 18.998 > 41 49 F 0.42832544000282 0.17832544000282 0.25000000000000 18.998 > 49 50 F 0.92832544000282 0.17832544000282 0.25000000000000 18.998 > 49 51 F 0.42832544000282 0.67832544000282 0.25000000000000 18.998 > 49 52 F 0.92832544000282 0.67832544000282 0.25000000000000 18.998 > 49 53 F 0.42832544000282 0.17832544000282 0.75000000000000 18.998 > 49 54 F 0.92832544000282 0.17832544000282 0.75000000000000 18.998 > 49 55 F 0.42832544000282 0.67832544000282 0.75000000000000 18.998 > 49 56 F 0.92832544000282 0.67832544000282 0.75000000000000 18.998 > 49 57 F 0.17832544000282 0.07167455999718 0.25000000000000 18.998 > 57 58 F 0.67832544000282 0.07167455999718 0.25000000000000 18.998 > 57 59 F 0.17832544000282 0.57167455999718 0.25000000000000 18.998 > 57 60 F 0.67832544000282 0.57167455999718 0.25000000000000 18.998 > 57 61 F 0.17832544000282 0.07167455999718 0.75000000000000 18.998 > 57 62 F 0.67832544000282 0.07167455999718 0.75000000000000 18.998 > 57 63 F 0.17832544000282 0.57167455999718 0.75000000000000 18.998 > 57 64 F 0.67832544000282 0.57167455999718 0.75000000000000 18.998 > 57 65 F 0.07167455999718 0.32167455999718 0.25000000000000 18.998 > 33 66 F 0.57167455999718 0.32167455999718 0.25000000000000 18.998 > 33 67 F 0.07167455999718 0.82167455999718 0.25000000000000 18.998 > 33 68 F 0.57167455999718 0.82167455999718 0.25000000000000 18.998 > 33 69 F 0.07167455999718 0.32167455999718 0.75000000000000 18.998 > 33 70 F 0.57167455999718 0.32167455999718 0.75000000000000 18.998 > 33 71 F 0.07167455999718 0.82167455999718 0.75000000000000 18.998 > 33 72 F 0.57167455999718 0.82167455999718 0.75000000000000 18.998 > 33 73 F 0.32167455999718 0.42832544000282 0.25000000000000 18.998 > 41 74 F 0.82167455999718 0.42832544000282 0.25000000000000 18.998 > 41 75 F 0.32167455999718 0.92832544000282 0.25000000000000 18.998 > 41 76 F 0.82167455999718 0.92832544000282 0.25000000000000 18.998 > 41 77 F 0.32167455999718 0.42832544000282 0.75000000000000 18.998 > 41 78 F 0.82167455999718 0.42832544000282 0.75000000000000 18.998 > 41 79 F 0.32167455999718 0.92832544000282 0.75000000000000 18.998 > 41 80 F 0.82167455999718 0.92832544000282 0.75000000000000 18.998 > 41 81 F 0.17832544000282 0.42832544000282 0.00000000000000 18.998 > 49 82 F 0.67832544000282 0.42832544000282 0.00000000000000 18.998 > 49 83 F 0.17832544000282 0.92832544000282 0.00000000000000 18.998 > 49 84 F 0.67832544000282 0.92832544000282 0.00000000000000 18.998 > 49 85 F 0.17832544000282 0.42832544000282 0.50000000000000 18.998 > 49 86 F 0.67832544000282 0.42832544000282 0.50000000000000 18.998 > 49 87 F 0.17832544000282 0.92832544000282 0.50000000000000 18.998 > 49 88 F 0.67832544000282 0.92832544000282 0.50000000000000 18.998 > 49 89 F 0.42832544000282 0.32167455999718 0.00000000000000 18.998 > 57 90 F 0.92832544000282 0.32167455999718 0.00000000000000 18.998 > 57 91 F 0.42832544000282 0.82167455999718 0.00000000000000 18.998 > 57 92 F 0.92832544000282 0.82167455999718 0.00000000000000 18.998 > 57 93 F 0.42832544000282 0.32167455999718 0.50000000000000 18.998 > 57 94 F 0.92832544000282 0.32167455999718 0.50000000000000 18.998 > 57 95 F 0.42832544000282 0.82167455999718 0.50000000000000 18.998 > 57 96 F 0.92832544000282 0.82167455999718 0.50000000000000 18.998 > 57 97 K 0.00000000000000 0.00000000000000 0.12500000000000 39.098 > 97 98 K 0.50000000000000 0.00000000000000 0.12500000000000 39.098 > 97 99 K 0.00000000000000 0.50000000000000 0.12500000000000 39.098 > 97 100 K 0.50000000000000 0.50000000000000 0.12500000000000 39.098 > 97 101 K 0.00000000000000 0.00000000000000 0.62500000000000 39.098 > 97 102 K 0.50000000000000 0.00000000000000 0.62500000000000 39.098 > 97 103 K 0.00000000000000 0.50000000000000 0.62500000000000 39.098 > 97 104 K 0.50000000000000 0.50000000000000 0.62500000000000 39.098 > 97 105 K 0.00000000000000 0.00000000000000 0.37500000000000 39.098 > 105 106 K 0.50000000000000 0.00000000000000 0.37500000000000 39.098 > 105 107 K 0.00000000000000 0.50000000000000 0.37500000000000 39.098 > 105 108 K 0.50000000000000 0.50000000000000 0.37500000000000 39.098 > 105 109 K 0.00000000000000 0.00000000000000 0.87500000000000 39.098 > 105 110 K 0.50000000000000 0.00000000000000 0.87500000000000 39.098 > 105 111 K 0.00000000000000 0.50000000000000 0.87500000000000 39.098 > 105 112 K 0.50000000000000 0.50000000000000 0.87500000000000 39.098 > 105 113 K 0.25000000000000 0.25000000000000 0.37500000000000 39.098 > 97 114 K 0.75000000000000 0.25000000000000 0.37500000000000 39.098 > 97 115 K 0.25000000000000 0.75000000000000 0.37500000000000 39.098 > 97 116 K 0.75000000000000 0.75000000000000 0.37500000000000 39.098 > 97 117 K 0.25000000000000 0.25000000000000 0.87500000000000 39.098 > 97 118 K 0.75000000000000 0.25000000000000 0.87500000000000 39.098 > 97 119 K 0.25000000000000 0.75000000000000 0.87500000000000 39.098 > 97 120 K 0.75000000000000 0.75000000000000 0.87500000000000 39.098 > 97 121 K 0.25000000000000 0.25000000000000 0.12500000000000 39.098 > 105 122 K 0.75000000000000 0.25000000000000 0.12500000000000 39.098 > 105 123 K 0.25000000000000 0.75000000000000 0.12500000000000 39.098 > 105 124 K 0.75000000000000 0.75000000000000 0.12500000000000 39.098 > 105 125 K 0.25000000000000 0.25000000000000 0.62500000000000 39.098 > 105 126 K 0.75000000000000 0.25000000000000 0.62500000000000 39.098 > 105 127 K 0.25000000000000 0.75000000000000 0.62500000000000 39.098 > 105 128 K 0.75000000000000 0.75000000000000 0.62500000000000 39.098 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.9409157 0.0000000 0.0000000 0.0000000 1.9409157 0.0000000 0.0000000 0.0000000 1.8776087 -------------------------- Born effective charges -------------------------- 1 H 1.1798377 0.8036593 0.0000000 0.8036593 1.1798377 0.0000000 0.0000000 0.0000000 0.3178888 2 H 1.1798377 -0.8036593 0.0000000 -0.8036593 1.1798377 0.0000000 0.0000000 0.0000000 0.3178888 3 F -1.1635245 -0.3274750 0.0000000 -0.3274750 -1.1635245 0.0000000 0.0000000 0.0000000 -0.7605063 4 F -1.1635245 0.3274750 0.0000000 0.3274750 -1.1635245 0.0000000 0.0000000 0.0000000 -0.7605063 5 F -1.1635245 -0.3274750 0.0000000 -0.3274750 -1.1635245 0.0000000 0.0000000 0.0000000 -0.7605063 6 F -1.1635245 0.3274750 0.0000000 0.3274750 -1.1635245 0.0000000 0.0000000 0.0000000 -0.7605063 7 K 1.1472113 0.0000000 0.0000000 0.0000000 1.1472113 0.0000000 0.0000000 0.0000000 1.2031238 8 K 1.1472113 0.0000000 0.0000000 0.0000000 1.1472113 0.0000000 0.0000000 0.0000000 1.2031238 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000017 (xyy) -0.00000017 (xyy) -0.00000017 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:40:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:40:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.830318745000000 2.830318745000000 3.411941710000000 b 2.830318745000000 -2.830318745000000 3.411941710000000 c 2.830318745000000 2.830318745000000 -3.411941710000000 Atomic positions (fractional): 1 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 2 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 3 F 0.14334911999436 0.64334911999436 0.78669823998872 18.998 4 F 0.35665088000564 0.14334911999436 0.50000000000000 18.998 5 F 0.85665088000564 0.35665088000564 0.21330176001128 18.998 6 F 0.64334911999436 0.85665088000564 0.50000000000000 18.998 7 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 8 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.321274980000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.321274980000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.647766839999999 Atomic positions (fractional): 1 H 0.25000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.75000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.25000000000000 0.50000000000000 0.00000000000000 1.008 > 1 4 H 0.75000000000000 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.25000000000000 0.00000000000000 0.50000000000000 1.008 > 1 6 H 0.75000000000000 0.00000000000000 0.50000000000000 1.008 > 1 7 H 0.25000000000000 0.50000000000000 0.50000000000000 1.008 > 1 8 H 0.75000000000000 0.50000000000000 0.50000000000000 1.008 > 1 9 H 0.00000000000000 0.25000000000000 0.00000000000000 1.008 > 9 10 H 0.50000000000000 0.25000000000000 0.00000000000000 1.008 > 9 11 H 0.00000000000000 0.75000000000000 0.00000000000000 1.008 > 9 12 H 0.50000000000000 0.75000000000000 0.00000000000000 1.008 > 9 13 H 0.00000000000000 0.25000000000000 0.50000000000000 1.008 > 9 14 H 0.50000000000000 0.25000000000000 0.50000000000000 1.008 > 9 15 H 0.00000000000000 0.75000000000000 0.50000000000000 1.008 > 9 16 H 0.50000000000000 0.75000000000000 0.50000000000000 1.008 > 9 17 H 0.00000000000000 0.25000000000000 0.25000000000000 1.008 > 1 18 H 0.50000000000000 0.25000000000000 0.25000000000000 1.008 > 1 19 H 0.00000000000000 0.75000000000000 0.25000000000000 1.008 > 1 20 H 0.50000000000000 0.75000000000000 0.25000000000000 1.008 > 1 21 H 0.00000000000000 0.25000000000000 0.75000000000000 1.008 > 1 22 H 0.50000000000000 0.25000000000000 0.75000000000000 1.008 > 1 23 H 0.00000000000000 0.75000000000000 0.75000000000000 1.008 > 1 24 H 0.50000000000000 0.75000000000000 0.75000000000000 1.008 > 1 25 H 0.25000000000000 0.00000000000000 0.25000000000000 1.008 > 9 26 H 0.75000000000000 0.00000000000000 0.25000000000000 1.008 > 9 27 H 0.25000000000000 0.50000000000000 0.25000000000000 1.008 > 9 28 H 0.75000000000000 0.50000000000000 0.25000000000000 1.008 > 9 29 H 0.25000000000000 0.00000000000000 0.75000000000000 1.008 > 9 30 H 0.75000000000000 0.00000000000000 0.75000000000000 1.008 > 9 31 H 0.25000000000000 0.50000000000000 0.75000000000000 1.008 > 9 32 H 0.75000000000000 0.50000000000000 0.75000000000000 1.008 > 9 33 F 0.32167455999718 0.07167455999718 0.00000000000000 18.998 > 33 34 F 0.82167455999718 0.07167455999718 0.00000000000000 18.998 > 33 35 F 0.32167455999718 0.57167455999718 0.00000000000000 18.998 > 33 36 F 0.82167455999718 0.57167455999718 0.00000000000000 18.998 > 33 37 F 0.32167455999718 0.07167455999718 0.50000000000000 18.998 > 33 38 F 0.82167455999718 0.07167455999718 0.50000000000000 18.998 > 33 39 F 0.32167455999718 0.57167455999718 0.50000000000000 18.998 > 33 40 F 0.82167455999718 0.57167455999718 0.50000000000000 18.998 > 33 41 F 0.07167455999718 0.17832544000282 0.00000000000000 18.998 > 41 42 F 0.57167455999718 0.17832544000282 0.00000000000000 18.998 > 41 43 F 0.07167455999718 0.67832544000282 0.00000000000000 18.998 > 41 44 F 0.57167455999718 0.67832544000282 0.00000000000000 18.998 > 41 45 F 0.07167455999718 0.17832544000282 0.50000000000000 18.998 > 41 46 F 0.57167455999718 0.17832544000282 0.50000000000000 18.998 > 41 47 F 0.07167455999718 0.67832544000282 0.50000000000000 18.998 > 41 48 F 0.57167455999718 0.67832544000282 0.50000000000000 18.998 > 41 49 F 0.42832544000282 0.17832544000282 0.25000000000000 18.998 > 49 50 F 0.92832544000282 0.17832544000282 0.25000000000000 18.998 > 49 51 F 0.42832544000282 0.67832544000282 0.25000000000000 18.998 > 49 52 F 0.92832544000282 0.67832544000282 0.25000000000000 18.998 > 49 53 F 0.42832544000282 0.17832544000282 0.75000000000000 18.998 > 49 54 F 0.92832544000282 0.17832544000282 0.75000000000000 18.998 > 49 55 F 0.42832544000282 0.67832544000282 0.75000000000000 18.998 > 49 56 F 0.92832544000282 0.67832544000282 0.75000000000000 18.998 > 49 57 F 0.17832544000282 0.07167455999718 0.25000000000000 18.998 > 57 58 F 0.67832544000282 0.07167455999718 0.25000000000000 18.998 > 57 59 F 0.17832544000282 0.57167455999718 0.25000000000000 18.998 > 57 60 F 0.67832544000282 0.57167455999718 0.25000000000000 18.998 > 57 61 F 0.17832544000282 0.07167455999718 0.75000000000000 18.998 > 57 62 F 0.67832544000282 0.07167455999718 0.75000000000000 18.998 > 57 63 F 0.17832544000282 0.57167455999718 0.75000000000000 18.998 > 57 64 F 0.67832544000282 0.57167455999718 0.75000000000000 18.998 > 57 65 F 0.07167455999718 0.32167455999718 0.25000000000000 18.998 > 33 66 F 0.57167455999718 0.32167455999718 0.25000000000000 18.998 > 33 67 F 0.07167455999718 0.82167455999718 0.25000000000000 18.998 > 33 68 F 0.57167455999718 0.82167455999718 0.25000000000000 18.998 > 33 69 F 0.07167455999718 0.32167455999718 0.75000000000000 18.998 > 33 70 F 0.57167455999718 0.32167455999718 0.75000000000000 18.998 > 33 71 F 0.07167455999718 0.82167455999718 0.75000000000000 18.998 > 33 72 F 0.57167455999718 0.82167455999718 0.75000000000000 18.998 > 33 73 F 0.32167455999718 0.42832544000282 0.25000000000000 18.998 > 41 74 F 0.82167455999718 0.42832544000282 0.25000000000000 18.998 > 41 75 F 0.32167455999718 0.92832544000282 0.25000000000000 18.998 > 41 76 F 0.82167455999718 0.92832544000282 0.25000000000000 18.998 > 41 77 F 0.32167455999718 0.42832544000282 0.75000000000000 18.998 > 41 78 F 0.82167455999718 0.42832544000282 0.75000000000000 18.998 > 41 79 F 0.32167455999718 0.92832544000282 0.75000000000000 18.998 > 41 80 F 0.82167455999718 0.92832544000282 0.75000000000000 18.998 > 41 81 F 0.17832544000282 0.42832544000282 0.00000000000000 18.998 > 49 82 F 0.67832544000282 0.42832544000282 0.00000000000000 18.998 > 49 83 F 0.17832544000282 0.92832544000282 0.00000000000000 18.998 > 49 84 F 0.67832544000282 0.92832544000282 0.00000000000000 18.998 > 49 85 F 0.17832544000282 0.42832544000282 0.50000000000000 18.998 > 49 86 F 0.67832544000282 0.42832544000282 0.50000000000000 18.998 > 49 87 F 0.17832544000282 0.92832544000282 0.50000000000000 18.998 > 49 88 F 0.67832544000282 0.92832544000282 0.50000000000000 18.998 > 49 89 F 0.42832544000282 0.32167455999718 0.00000000000000 18.998 > 57 90 F 0.92832544000282 0.32167455999718 0.00000000000000 18.998 > 57 91 F 0.42832544000282 0.82167455999718 0.00000000000000 18.998 > 57 92 F 0.92832544000282 0.82167455999718 0.00000000000000 18.998 > 57 93 F 0.42832544000282 0.32167455999718 0.50000000000000 18.998 > 57 94 F 0.92832544000282 0.32167455999718 0.50000000000000 18.998 > 57 95 F 0.42832544000282 0.82167455999718 0.50000000000000 18.998 > 57 96 F 0.92832544000282 0.82167455999718 0.50000000000000 18.998 > 57 97 K 0.00000000000000 0.00000000000000 0.12500000000000 39.098 > 97 98 K 0.50000000000000 0.00000000000000 0.12500000000000 39.098 > 97 99 K 0.00000000000000 0.50000000000000 0.12500000000000 39.098 > 97 100 K 0.50000000000000 0.50000000000000 0.12500000000000 39.098 > 97 101 K 0.00000000000000 0.00000000000000 0.62500000000000 39.098 > 97 102 K 0.50000000000000 0.00000000000000 0.62500000000000 39.098 > 97 103 K 0.00000000000000 0.50000000000000 0.62500000000000 39.098 > 97 104 K 0.50000000000000 0.50000000000000 0.62500000000000 39.098 > 97 105 K 0.00000000000000 0.00000000000000 0.37500000000000 39.098 > 105 106 K 0.50000000000000 0.00000000000000 0.37500000000000 39.098 > 105 107 K 0.00000000000000 0.50000000000000 0.37500000000000 39.098 > 105 108 K 0.50000000000000 0.50000000000000 0.37500000000000 39.098 > 105 109 K 0.00000000000000 0.00000000000000 0.87500000000000 39.098 > 105 110 K 0.50000000000000 0.00000000000000 0.87500000000000 39.098 > 105 111 K 0.00000000000000 0.50000000000000 0.87500000000000 39.098 > 105 112 K 0.50000000000000 0.50000000000000 0.87500000000000 39.098 > 105 113 K 0.25000000000000 0.25000000000000 0.37500000000000 39.098 > 97 114 K 0.75000000000000 0.25000000000000 0.37500000000000 39.098 > 97 115 K 0.25000000000000 0.75000000000000 0.37500000000000 39.098 > 97 116 K 0.75000000000000 0.75000000000000 0.37500000000000 39.098 > 97 117 K 0.25000000000000 0.25000000000000 0.87500000000000 39.098 > 97 118 K 0.75000000000000 0.25000000000000 0.87500000000000 39.098 > 97 119 K 0.25000000000000 0.75000000000000 0.87500000000000 39.098 > 97 120 K 0.75000000000000 0.75000000000000 0.87500000000000 39.098 > 97 121 K 0.25000000000000 0.25000000000000 0.12500000000000 39.098 > 105 122 K 0.75000000000000 0.25000000000000 0.12500000000000 39.098 > 105 123 K 0.25000000000000 0.75000000000000 0.12500000000000 39.098 > 105 124 K 0.75000000000000 0.75000000000000 0.12500000000000 39.098 > 105 125 K 0.25000000000000 0.25000000000000 0.62500000000000 39.098 > 105 126 K 0.75000000000000 0.25000000000000 0.62500000000000 39.098 > 105 127 K 0.25000000000000 0.75000000000000 0.62500000000000 39.098 > 105 128 K 0.75000000000000 0.75000000000000 0.62500000000000 39.098 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.9409157 0.0000000 0.0000000 0.0000000 1.9409157 0.0000000 0.0000000 0.0000000 1.8776087 -------------------------- Born effective charges -------------------------- 1 H 1.1798377 0.8036593 0.0000000 0.8036593 1.1798377 0.0000000 0.0000000 0.0000000 0.3178888 2 H 1.1798377 -0.8036593 0.0000000 -0.8036593 1.1798377 0.0000000 0.0000000 0.0000000 0.3178888 3 F -1.1635245 -0.3274750 0.0000000 -0.3274750 -1.1635245 0.0000000 0.0000000 0.0000000 -0.7605063 4 F -1.1635245 0.3274750 0.0000000 0.3274750 -1.1635245 0.0000000 0.0000000 0.0000000 -0.7605063 5 F -1.1635245 -0.3274750 0.0000000 -0.3274750 -1.1635245 0.0000000 0.0000000 0.0000000 -0.7605063 6 F -1.1635245 0.3274750 0.0000000 0.3274750 -1.1635245 0.0000000 0.0000000 0.0000000 -0.7605063 7 K 1.1472113 0.0000000 0.0000000 0.0000000 1.1472113 0.0000000 0.0000000 0.0000000 1.2031238 8 K 1.1472113 0.0000000 0.0000000 0.0000000 1.1472113 0.0000000 0.0000000 0.0000000 1.2031238 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000017 (xyy) -0.00000017 (xyy) -0.00000017 (xyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 126 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 7 7 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.87, Number of G-points: 305, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 120 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 3.043 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.359 ( 0.000 0.000 0.000) 0.000 4.386 ( 0.000 0.000 0.000) 0.000 4.386 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 5.329 ( 0.000 0.000 0.000) 0.000 5.329 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 18.635 ( 0.000 0.000 0.000) 0.000 18.891 ( 0.000 0.000 0.000) 0.000 35.618 ( 0.000 0.000 0.000) 0.000 35.618 ( 0.000 0.000 0.000) 0.000 35.796 ( 0.000 0.000 0.000) 0.000 37.314 ( 0.000 0.000 0.000) 0.000 49.759 ( 0.000 0.000 0.000) 0.000 49.759 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 12.974 12.974 0.000) 18.349 0.606 ( 15.170 15.170 0.000) 21.454 1.461 ( 36.257 36.257 0.000) 51.275 2.994 ( -2.189 -2.189 0.000) 3.096 3.080 ( 1.381 1.381 0.000) 1.953 3.457 ( 0.738 0.738 0.000) 1.043 3.936 ( -4.132 -4.132 0.000) 5.844 4.355 ( -1.284 -1.284 0.000) 1.816 4.371 ( -1.161 -1.161 0.000) 1.642 4.400 ( 0.618 0.618 0.000) 0.874 4.486 ( 4.724 4.724 0.000) 6.680 4.598 ( -6.894 -6.894 0.000) 9.750 4.618 ( -1.385 -1.385 0.000) 1.958 5.327 ( -0.019 -0.019 0.000) 0.027 5.959 ( -1.169 -1.169 0.000) 1.654 6.826 ( -3.830 -3.830 0.000) 5.416 18.654 ( 0.949 0.949 0.000) 1.341 18.894 ( 0.048 0.048 0.000) 0.068 35.639 ( 0.912 0.912 0.000) 1.290 35.811 ( 0.733 0.733 0.000) 1.036 36.229 ( -2.284 -2.284 0.000) 3.231 37.297 ( -0.847 -0.847 0.000) 1.198 49.779 ( 0.895 0.895 0.000) 1.266 57.369 ( -14.254 -14.254 0.000) 20.159 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 14.362 14.362 0.000) 20.310 1.179 ( 13.811 13.811 0.000) 19.532 2.806 ( 31.591 31.591 0.000) 44.676 2.899 ( -2.399 -2.399 0.000) 3.392 3.094 ( -1.315 -1.315 0.000) 1.860 3.470 ( -0.295 -0.295 0.000) 0.417 3.757 ( -4.910 -4.910 0.000) 6.944 4.239 ( -10.417 -10.417 0.000) 14.732 4.299 ( -2.439 -2.439 0.000) 3.449 4.327 ( 0.379 0.379 0.000) 0.537 4.415 ( -0.324 -0.324 0.000) 0.458 4.562 ( -0.915 -0.915 0.000) 1.295 4.680 ( 4.804 4.804 0.000) 6.794 5.333 ( 0.393 0.393 0.000) 0.556 5.891 ( -2.278 -2.278 0.000) 3.221 6.604 ( -7.459 -7.459 0.000) 10.548 18.705 ( 1.525 1.525 0.000) 2.157 18.883 ( -0.681 -0.681 0.000) 0.963 35.673 ( 0.635 0.635 0.000) 0.899 35.849 ( 1.090 1.090 0.000) 1.541 36.081 ( -5.280 -5.280 0.000) 7.468 37.253 ( -1.311 -1.311 0.000) 1.854 49.816 ( 0.786 0.786 0.000) 1.112 56.618 ( -22.560 -22.560 0.000) 31.905 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 14.550 14.550 0.000) 20.577 1.670 ( 10.832 10.832 0.000) 15.318 2.818 ( -1.632 -1.632 0.000) 2.308 2.971 ( -4.321 -4.321 0.000) 6.111 3.428 ( -1.753 -1.753 0.000) 2.479 3.540 ( -6.332 -6.332 0.000) 8.955 3.621 ( -1.958 -1.958 0.000) 2.769 4.141 ( 18.019 18.019 0.000) 25.482 4.192 ( -2.688 -2.688 0.000) 3.802 4.361 ( -1.901 -1.901 0.000) 2.689 4.389 ( 2.351 2.351 0.000) 3.325 4.567 ( 0.781 0.781 0.000) 1.104 4.849 ( 3.662 3.662 0.000) 5.179 5.357 ( 0.740 0.740 0.000) 1.047 5.789 ( -2.710 -2.710 0.000) 3.833 6.240 ( -11.147 -11.147 0.000) 15.764 18.761 ( 1.012 1.012 0.000) 1.431 18.846 ( -0.894 -0.894 0.000) 1.264 35.681 ( -0.188 -0.188 0.000) 0.266 35.835 ( -6.613 -6.613 0.000) 9.352 35.890 ( 0.923 0.923 0.000) 1.306 37.202 ( -1.163 -1.163 0.000) 1.645 49.833 ( 0.102 0.102 0.000) 0.145 55.736 ( -20.514 -20.514 0.000) 29.011 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( 4.583 4.583 0.000) 6.482 2.095 ( 8.558 8.558 0.000) 12.103 2.774 ( -0.597 -0.597 0.000) 0.845 2.824 ( -2.350 -2.350 0.000) 3.323 3.282 ( -5.394 -5.394 0.000) 7.628 3.356 ( -1.362 -1.362 0.000) 1.926 3.387 ( -4.251 -4.251 0.000) 6.012 4.116 ( -0.995 -0.995 0.000) 1.407 4.303 ( -0.847 -0.847 0.000) 1.197 4.468 ( 1.240 1.240 0.000) 1.754 4.594 ( 0.424 0.424 0.000) 0.600 4.955 ( 1.534 1.534 0.000) 2.169 4.982 ( 19.587 19.587 0.000) 27.700 5.382 ( 0.383 0.383 0.000) 0.541 5.702 ( -1.387 -1.387 0.000) 1.961 5.729 ( -14.576 -14.576 0.000) 20.614 18.761 ( -0.485 -0.485 0.000) 0.686 18.843 ( 0.385 0.385 0.000) 0.544 35.627 ( -3.173 -3.173 0.000) 4.487 35.669 ( -0.264 -0.264 0.000) 0.374 35.916 ( 0.355 0.355 0.000) 0.502 37.169 ( -0.461 -0.461 0.000) 0.652 49.831 ( -0.112 -0.112 0.000) 0.159 55.144 ( -8.261 -8.261 0.000) 11.683 ======================= Grid point 9 (6/120) ======================= q-point: ( 0.44 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( -0.000 12.336 12.519) 17.576 2.428 ( -0.000 15.248 6.003) 16.387 2.792 ( 0.000 -6.314 -3.321) 7.134 2.843 ( 0.000 -9.235 -4.687) 10.356 3.516 ( -0.000 6.661 8.734) 10.984 3.538 ( -0.000 3.845 -1.823) 4.256 3.807 ( 0.000 -0.070 0.060) 0.092 3.979 ( 0.000 -0.221 -3.812) 3.819 4.122 ( 0.000 -1.832 -3.044) 3.553 4.130 ( 0.000 -0.247 -2.600) 2.612 4.698 ( -0.000 1.407 4.567) 4.779 4.856 ( 0.000 -5.393 -3.618) 6.495 4.993 ( -0.000 16.784 -5.243) 17.584 5.088 ( 0.000 -13.088 13.448) 18.766 5.714 ( 0.000 -6.922 7.339) 10.088 5.914 ( 0.000 -2.744 -14.905) 15.155 18.735 ( -0.000 2.953 -0.567) 3.006 18.780 ( 0.000 -2.833 0.557) 2.887 35.878 ( -0.000 2.980 -0.013) 2.980 35.915 ( 0.000 -0.174 -0.402) 0.439 36.544 ( -0.000 -1.473 12.798) 12.883 36.804 ( 0.000 -0.743 -11.955) 11.978 51.405 ( -0.000 16.391 32.591) 36.481 52.510 ( 0.000 -8.886 -48.490) 49.298 ======================= Grid point 10 (7/120) ======================= q-point: ( 0.44 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( -5.000 -8.581 -2.871) 10.338 2.577 ( -3.962 8.446 -0.386) 9.337 2.764 ( 5.878 -5.415 -1.959) 8.229 2.833 ( 4.612 8.333 4.923) 10.722 3.472 ( -2.861 -3.806 1.014) 4.868 3.577 ( -3.381 1.883 -3.296) 5.083 3.850 ( -6.725 1.226 4.152) 7.998 3.896 ( -4.615 -3.402 -5.520) 7.959 4.100 ( 5.823 -6.100 -5.183) 9.899 4.160 ( 5.996 6.274 2.240) 8.963 4.760 ( -1.189 -10.588 9.509) 14.281 4.805 ( 4.937 -1.613 3.403) 6.210 4.878 ( 5.008 -0.742 -0.105) 5.064 5.302 ( -3.552 15.775 -8.410) 18.226 5.570 ( -2.816 -3.516 12.700) 13.475 5.891 ( -3.560 3.214 -10.842) 11.855 18.729 ( 0.528 -2.832 0.479) 2.921 18.797 ( 0.387 2.790 -0.577) 2.876 35.830 ( -3.871 -4.419 0.527) 5.898 35.892 ( -1.750 1.140 0.176) 2.096 36.527 ( -0.614 0.510 13.470) 13.494 36.790 ( -0.846 0.145 -11.370) 11.402 51.651 ( 1.567 6.949 37.407) 38.079 52.225 ( 5.463 -23.541 -41.587) 48.099 ======================= Grid point 12 (8/120) ======================= q-point: (-0.56 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 0.768 -10.449 -11.211) 15.345 2.681 ( 6.546 -3.705 -6.477) 9.926 2.766 ( -1.861 3.213 0.409) 3.735 3.113 ( 0.981 11.518 10.549) 15.649 3.362 ( -1.354 -2.063 -0.094) 2.469 3.480 ( -4.420 -3.293 -1.359) 5.677 3.655 ( -8.449 0.188 3.327) 9.082 3.765 ( -4.653 1.081 -5.817) 7.527 4.112 ( 7.945 -7.112 -7.939) 13.294 4.447 ( 8.844 2.228 -0.389) 9.129 4.551 ( 1.736 -7.966 9.978) 12.885 4.787 ( 4.337 -6.877 -0.011) 8.130 5.091 ( 6.203 5.519 1.937) 8.526 5.305 ( -2.819 -5.964 -2.110) 6.926 5.594 ( -12.315 17.025 8.075) 22.510 5.885 ( -5.652 5.356 -7.013) 10.480 18.695 ( 1.200 -2.175 0.491) 2.532 18.847 ( -0.239 1.790 -0.398) 1.849 35.666 ( -2.664 -3.193 0.899) 4.254 35.876 ( -1.536 0.920 0.337) 1.822 36.532 ( -0.791 1.059 13.423) 13.488 36.779 ( -1.369 1.004 -10.973) 11.103 51.753 ( 4.017 -1.602 40.347) 40.578 51.920 ( 13.443 -23.307 -37.599) 46.235 ======================= Grid point 17 (9/120) ======================= q-point: ( 0.44 -0.01 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( -17.409 -6.184 11.881) 21.965 2.280 ( -13.342 8.067 13.868) 20.866 2.882 ( 6.877 -2.154 -2.661) 7.682 3.055 ( 4.382 4.951 1.857) 6.868 3.353 ( -10.671 5.249 12.562) 17.298 3.492 ( -3.709 2.285 0.046) 4.356 3.760 ( 1.388 -8.319 -5.702) 10.181 3.901 ( -2.943 -10.309 -1.726) 10.859 3.994 ( 1.009 0.233 -2.605) 2.804 4.322 ( 2.524 8.548 -3.430) 9.550 4.697 ( -4.216 2.094 1.595) 4.970 4.709 ( -9.998 0.568 -5.009) 11.197 5.020 ( 6.583 2.529 -0.445) 7.066 5.247 ( 4.026 -1.362 7.465) 8.590 5.822 ( 5.814 -1.936 4.997) 7.907 6.017 ( 13.351 -6.468 -12.542) 19.427 18.687 ( -2.473 0.699 -0.526) 2.623 18.837 ( 2.341 0.364 0.419) 2.405 35.750 ( -4.928 -3.619 -0.752) 6.160 35.896 ( -1.711 0.501 -0.560) 1.868 36.568 ( 2.832 -2.142 11.888) 12.407 36.821 ( 1.265 -0.379 -12.232) 12.303 51.054 ( -19.175 2.193 29.525) 35.274 52.569 ( -12.201 10.932 -54.319) 56.735 ======================= Grid point 18 (10/120) ======================= q-point: ( 0.44 -0.01 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -7.585 7.585 15.151) 18.564 2.225 ( -10.767 10.767 15.628) 21.819 2.941 ( 4.284 -4.284 -2.848) 6.694 3.158 ( -3.697 3.697 8.658) 10.114 3.309 ( -8.924 8.924 12.115) 17.495 3.517 ( -3.756 3.756 3.093) 6.146 3.604 ( 6.981 -6.981 -10.404) 14.343 3.762 ( 4.089 -4.089 -3.976) 7.018 4.007 ( 1.477 -1.477 -2.161) 3.006 4.464 ( -1.586 1.586 -1.309) 2.597 4.591 ( -4.846 4.846 -5.477) 8.773 4.678 ( -5.393 5.393 -0.840) 7.673 5.132 ( 1.878 -1.878 5.747) 6.332 5.247 ( 0.940 -0.940 -1.816) 2.251 5.861 ( 3.967 -3.967 4.146) 6.976 6.102 ( 14.175 -14.175 -9.651) 22.249 18.669 ( -1.575 1.575 -0.532) 2.291 18.868 ( 0.836 -0.836 0.133) 1.190 35.645 ( -0.674 0.674 -0.826) 1.261 35.882 ( -1.422 1.422 -0.594) 2.097 36.574 ( 3.218 -3.218 11.544) 12.409 36.831 ( 0.958 -0.958 -12.200) 12.275 50.862 ( -11.739 11.739 29.079) 33.484 52.541 ( -20.393 20.393 -56.008) 62.997 ======================= Grid point 20 (11/120) ======================= q-point: (-0.13 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 0.000 -18.542 -17.996) 25.839 0.756 ( 0.000 -23.928 -13.017) 27.239 1.239 ( 0.000 -28.478 -30.543) 41.760 3.040 ( -0.000 1.261 -0.846) 1.519 3.056 ( 0.000 -0.239 -0.798) 0.833 3.449 ( 0.000 -1.307 0.194) 1.321 4.035 ( 0.000 -1.082 1.408) 1.776 4.173 ( 0.000 -5.922 9.118) 10.872 4.312 ( -0.000 2.312 3.872) 4.510 4.341 ( -0.000 1.211 3.428) 3.636 4.445 ( 0.000 -2.711 -1.866) 3.291 4.465 ( 0.000 -7.158 0.276) 7.163 5.152 ( -0.000 13.017 -12.736) 18.211 5.289 ( -0.000 3.624 0.349) 3.640 5.953 ( -0.000 1.383 1.340) 1.926 6.941 ( -0.000 16.060 -3.231) 16.382 18.637 ( 0.000 -0.788 0.506) 0.937 18.883 ( -0.000 0.973 -0.209) 0.995 35.644 ( 0.000 -2.895 0.316) 2.913 35.738 ( 0.000 -6.393 3.327) 7.207 36.406 ( -0.000 8.491 -9.287) 12.583 37.253 ( -0.000 0.835 5.025) 5.094 49.874 ( 0.000 -4.793 -6.951) 8.443 53.532 ( 0.000 -180.970 183.642) 257.826 ======================= Grid point 22 (12/120) ======================= q-point: (-0.13 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 23.918 -4.487 -9.251) 26.035 1.225 ( 16.446 4.705 -20.182) 26.457 2.267 ( 33.801 27.549 -8.324) 44.393 2.978 ( -1.855 -1.871 -2.347) 3.529 3.073 ( -1.229 0.945 1.082) 1.891 3.487 ( 2.094 -0.492 0.162) 2.157 3.905 ( 0.731 -10.085 0.638) 10.131 4.180 ( -3.618 -3.738 7.606) 9.215 4.233 ( -3.035 -0.560 6.456) 7.155 4.456 ( -0.740 4.183 1.134) 4.397 4.493 ( 2.841 -0.688 -4.998) 5.790 4.587 ( 3.455 4.078 -1.478) 5.545 4.798 ( -9.134 -7.763 -14.692) 18.962 5.271 ( -4.378 4.628 0.601) 6.399 5.900 ( -2.941 -1.049 1.791) 3.599 6.655 ( -8.417 -5.184 5.867) 11.496 18.673 ( 1.821 0.889 0.713) 2.148 18.871 ( -1.680 1.071 0.180) 2.001 35.687 ( 3.945 -2.135 0.393) 4.503 35.846 ( 2.338 1.405 -0.770) 2.834 36.237 ( -5.014 -4.003 -6.455) 9.101 37.222 ( -1.445 -0.679 4.838) 5.095 49.962 ( 7.715 -3.183 -9.823) 12.889 55.580 ( 12.473 15.287 104.033) 105.887 ======================= Grid point 23 (13/120) ======================= q-point: (-0.13 -0.02 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 21.562 2.937 -5.834) 22.529 1.651 ( 14.344 7.042 -15.316) 22.134 2.906 ( -1.399 -1.180 -4.130) 4.517 3.007 ( -4.237 -2.333 2.691) 5.536 3.388 ( 21.843 21.637 -1.116) 30.766 3.490 ( 1.445 -1.406 -1.311) 2.405 3.709 ( 0.017 -10.282 -0.131) 10.283 4.028 ( -5.022 -5.644 2.150) 7.855 4.049 ( -2.954 -2.856 11.570) 12.278 4.449 ( -2.591 1.648 -5.137) 5.985 4.544 ( 2.327 -1.411 -8.280) 8.716 4.580 ( -2.712 -1.013 -5.030) 5.804 4.777 ( 3.928 5.523 -1.699) 6.987 5.287 ( -3.265 4.560 1.480) 5.800 5.801 ( -4.077 -1.784 2.611) 5.160 6.357 ( -8.746 -8.690 7.589) 14.478 18.734 ( 1.998 1.219 0.445) 2.383 18.846 ( -2.261 0.350 0.377) 2.318 35.709 ( 3.047 -2.784 0.336) 4.141 35.880 ( -0.655 -1.254 -0.289) 1.444 36.044 ( -4.085 -4.551 -7.371) 9.578 37.175 ( -1.552 -0.965 4.635) 4.982 50.043 ( 7.589 -4.127 -14.383) 16.777 55.452 ( -24.043 -2.476 51.357) 56.760 ======================= Grid point 24 (14/120) ======================= q-point: (-0.13 -0.02 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 14.603 6.751 -4.529) 16.713 2.028 ( 12.107 4.417 -11.108) 17.014 2.847 ( -3.923 -2.614 2.434) 5.305 2.872 ( -0.930 -1.359 -5.496) 5.737 3.407 ( -2.572 -3.876 -0.787) 4.718 3.460 ( -2.913 -7.825 -1.634) 8.509 3.515 ( -4.676 -9.763 0.286) 10.828 3.960 ( -0.631 -2.326 13.837) 14.045 4.376 ( -1.638 0.702 -5.312) 5.602 4.520 ( 8.648 13.601 -0.861) 16.140 4.547 ( 6.433 10.573 -1.963) 12.531 4.627 ( 4.488 -1.044 -5.496) 7.172 4.932 ( 2.682 3.236 -2.197) 4.743 5.313 ( -3.535 4.300 1.974) 5.906 5.686 ( -3.823 -1.434 3.697) 5.508 5.962 ( -8.785 -13.656 5.723) 17.216 18.770 ( -0.649 0.023 -0.247) 0.695 18.824 ( 0.027 0.760 0.717) 1.045 35.699 ( 1.167 -3.135 0.100) 3.346 35.718 ( -3.779 -5.333 0.059) 6.536 35.993 ( 0.753 -0.222 -7.567) 7.607 37.132 ( -1.053 -0.645 4.577) 4.741 50.091 ( 6.572 -5.118 -18.352) 20.154 54.890 ( -24.514 -0.409 32.831) 40.975 ======================= Grid point 25 (15/120) ======================= q-point: (-0.13 -0.02 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 1.076 -1.076 -9.618) 9.737 2.259 ( 4.198 -4.198 -4.079) 7.203 2.769 ( 0.067 -0.067 3.457) 3.459 2.856 ( -0.003 0.003 -7.431) 7.431 3.271 ( 3.962 -3.962 0.089) 5.604 3.347 ( 0.724 -0.724 -0.077) 1.027 3.376 ( 0.676 -0.676 -2.732) 2.895 3.933 ( 1.422 -1.422 14.125) 14.268 4.341 ( -1.194 1.194 -5.399) 5.657 4.551 ( -2.638 2.638 -2.793) 4.660 4.664 ( 3.124 -3.124 -6.385) 7.765 4.987 ( -0.907 0.907 -2.145) 2.499 5.135 ( -4.771 4.771 6.621) 9.453 5.256 ( -6.877 6.877 1.145) 9.792 5.616 ( 8.815 -8.815 1.953) 12.619 5.630 ( -1.007 1.007 4.490) 4.710 18.753 ( -0.657 0.657 -0.320) 0.983 18.841 ( 0.061 -0.061 0.598) 0.605 35.601 ( 0.160 -0.160 -0.430) 0.485 35.692 ( 2.716 -2.716 0.244) 3.848 36.001 ( 0.487 -0.487 -7.176) 7.209 37.114 ( -0.167 0.167 4.585) 4.591 50.105 ( 5.825 -5.825 -19.911) 21.548 54.626 ( -12.246 12.246 28.308) 33.185 ======================= Grid point 30 (16/120) ======================= q-point: ( 0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( -0.000 15.754 16.827) 23.050 1.902 ( -0.000 21.523 8.467) 23.128 2.812 ( -0.000 17.678 9.548) 20.091 2.999 ( -0.000 4.432 5.411) 6.994 3.019 ( 0.000 -3.705 -0.445) 3.732 3.524 ( -0.000 3.160 -2.329) 3.925 3.995 ( 0.000 -6.388 -5.780) 8.615 4.019 ( 0.000 -0.152 -2.249) 2.254 4.186 ( -0.000 1.148 -3.748) 3.920 4.235 ( 0.000 0.878 -5.277) 5.350 4.611 ( 0.000 -1.028 3.872) 4.006 4.730 ( -0.000 9.974 3.035) 10.425 5.013 ( 0.000 -10.021 14.160) 17.347 5.041 ( 0.000 -6.650 -2.049) 6.959 5.792 ( 0.000 -5.737 -0.616) 5.770 6.337 ( 0.000 -9.650 -11.627) 15.110 18.692 ( -0.000 2.601 -0.704) 2.695 18.821 ( 0.000 -2.424 0.480) 2.471 35.806 ( -0.000 4.544 -0.312) 4.555 35.893 ( -0.000 2.929 -0.069) 2.929 36.357 ( 0.000 -4.645 10.427) 11.415 37.051 ( 0.000 -1.545 -9.038) 9.169 50.541 ( -0.000 14.772 19.855) 24.747 53.781 ( 0.000 9.066 -74.042) 74.595 ======================= Grid point 31 (17/120) ======================= q-point: ( 0.31 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( -2.552 16.132 11.238) 19.826 2.261 ( -1.816 17.210 11.544) 20.802 2.836 ( -1.570 -5.661 -4.457) 7.374 2.948 ( 2.229 -4.199 0.499) 4.780 3.442 ( 6.543 9.626 1.665) 11.758 3.600 ( 2.697 6.827 0.330) 7.348 3.817 ( -4.107 -4.907 -5.918) 8.716 3.973 ( -4.014 3.148 1.277) 5.259 4.023 ( -9.150 -1.173 -3.916) 10.022 4.334 ( 4.933 -3.368 -4.193) 7.298 4.655 ( 5.264 -0.297 6.515) 8.381 4.741 ( -3.013 -7.745 10.768) 13.602 4.950 ( -0.834 11.976 5.408) 13.167 5.022 ( 6.300 -5.713 -0.993) 8.562 5.657 ( -0.811 -6.857 -2.320) 7.284 6.151 ( -5.007 -4.351 -11.880) 13.607 18.753 ( 0.476 2.580 -0.534) 2.677 18.778 ( 0.759 -2.610 0.206) 2.726 35.844 ( -3.079 3.117 -0.091) 4.382 35.896 ( -2.496 -1.900 -0.059) 3.137 36.263 ( -1.803 -1.668 11.936) 12.186 37.017 ( -0.455 -1.357 -8.652) 8.769 50.785 ( -3.755 13.485 24.559) 28.268 53.697 ( 7.567 -23.370 -54.645) 59.912 ======================= Grid point 32 (18/120) ======================= q-point: ( 0.31 -0.02 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -0.920 8.431 6.252) 10.536 2.529 ( -2.325 12.873 6.893) 14.786 2.704 ( -0.910 -0.825 -2.066) 2.403 2.929 ( 3.672 -4.308 2.240) 6.087 3.433 ( -1.716 -3.899 -0.140) 4.262 3.589 ( -9.645 -2.097 3.474) 10.464 3.629 ( -4.912 -3.482 -6.210) 8.649 3.826 ( -9.284 3.133 -6.121) 11.553 4.351 ( 15.728 9.804 -0.718) 18.548 4.370 ( 5.953 -3.574 -3.898) 7.962 4.504 ( 0.355 -8.165 9.477) 12.514 4.844 ( 5.608 2.583 4.710) 7.766 5.024 ( 5.128 -5.512 -0.710) 7.561 5.128 ( -4.671 9.618 7.938) 13.317 5.516 ( -1.480 -4.130 -6.216) 7.608 5.973 ( -9.014 0.762 -8.078) 12.128 18.733 ( 0.752 -2.602 0.410) 2.739 18.818 ( 0.443 2.168 -0.622) 2.299 35.728 ( -4.750 -4.658 0.648) 6.684 35.838 ( -3.661 2.676 -0.173) 4.539 36.238 ( -0.912 1.022 12.108) 12.185 36.984 ( -0.593 -0.731 -8.427) 8.479 50.923 ( -5.366 9.850 29.151) 31.234 53.315 ( 13.015 -31.610 -42.193) 54.303 ======================= Grid point 33 (19/120) ======================= q-point: (-0.69 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 1.118 -1.118 -0.795) 1.769 2.644 ( -5.706 5.706 -1.228) 8.162 2.755 ( -5.368 5.368 10.785) 13.189 2.917 ( 4.741 -4.741 2.090) 7.023 3.362 ( -0.530 0.530 0.109) 0.758 3.462 ( -3.062 3.062 3.568) 5.611 3.489 ( -1.095 1.095 -2.316) 2.786 3.781 ( -5.601 5.601 -9.194) 12.135 4.400 ( 3.687 -3.687 9.021) 10.420 4.401 ( 4.882 -4.882 -4.838) 8.431 4.702 ( 7.352 -7.352 -6.306) 12.160 4.873 ( 6.334 -6.334 1.102) 9.025 5.063 ( -4.561 4.561 13.299) 14.781 5.133 ( -0.464 0.464 1.230) 1.394 5.466 ( -2.396 2.396 -7.980) 8.669 5.877 ( -7.682 7.682 -5.198) 12.043 18.713 ( 1.612 -1.612 0.451) 2.324 18.846 ( -0.820 0.820 -0.508) 1.266 35.620 ( -0.042 0.042 0.771) 0.774 35.826 ( -3.131 3.131 -0.067) 4.428 36.242 ( -1.077 1.077 11.957) 12.053 36.971 ( -0.092 0.092 -8.387) 8.388 50.966 ( -6.898 6.898 30.994) 32.493 53.112 ( 23.902 -23.902 -38.417) 51.171 ======================= Grid point 37 (20/120) ======================= q-point: ( 0.31 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -18.947 -4.085 14.274) 24.071 1.661 ( -13.911 8.713 19.078) 25.167 2.556 ( -23.957 18.418 19.560) 35.997 3.030 ( 2.558 0.197 0.429) 2.601 3.063 ( 0.903 -0.552 2.429) 2.650 3.477 ( -1.461 0.875 -0.787) 1.876 3.884 ( -1.054 -9.688 -1.463) 9.854 4.010 ( 4.589 -5.986 -8.525) 11.383 4.114 ( 1.616 -0.081 -5.088) 5.339 4.413 ( 0.332 8.164 -2.781) 8.631 4.573 ( -4.918 0.856 1.720) 5.280 4.609 ( -5.408 2.519 0.210) 5.969 5.059 ( 7.258 -6.338 8.734) 13.005 5.260 ( 4.039 2.868 -0.106) 4.955 5.872 ( 3.556 -1.407 -0.140) 3.827 6.506 ( 13.601 -7.677 -7.649) 17.391 18.657 ( -1.754 0.849 -0.659) 2.058 18.870 ( 1.520 0.467 0.089) 1.593 35.676 ( -3.911 -2.090 -0.655) 4.482 35.850 ( -3.723 2.588 -0.418) 4.553 36.418 ( 5.389 -3.836 10.121) 12.091 37.074 ( 1.243 -0.546 -9.238) 9.337 50.258 ( -10.859 0.034 18.120) 21.124 53.460 ( -45.087 29.722 -86.656) 102.105 ======================= Grid point 39 (21/120) ======================= q-point: (-0.25 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 0.000 -17.703 -16.217) 24.008 1.471 ( 0.000 -21.730 -12.212) 24.926 2.355 ( 0.000 -22.807 -26.760) 35.160 3.026 ( -0.000 2.522 -1.385) 2.877 3.070 ( -0.000 1.515 -1.084) 1.863 3.468 ( 0.000 -2.227 1.482) 2.675 4.015 ( 0.000 -0.735 2.729) 2.826 4.088 ( -0.000 1.836 5.431) 5.733 4.164 ( -0.000 0.191 4.952) 4.956 4.223 ( -0.000 0.122 5.494) 5.495 4.568 ( 0.000 -6.808 -0.425) 6.821 4.588 ( 0.000 -3.994 -1.217) 4.175 5.174 ( -0.000 6.427 1.187) 6.536 5.180 ( -0.000 6.894 -8.946) 11.294 5.885 ( -0.000 3.700 -0.100) 3.702 6.588 ( -0.000 16.018 6.250) 17.194 18.649 ( 0.000 -1.720 0.596) 1.821 18.863 ( -0.000 1.776 -0.447) 1.832 35.712 ( 0.000 -4.689 0.525) 4.719 35.811 ( 0.000 -5.374 1.153) 5.496 36.460 ( -0.000 5.821 -9.634) 11.256 37.079 ( -0.000 1.286 9.318) 9.407 50.272 ( 0.000 -12.125 -15.978) 20.058 53.106 ( 0.000 -63.191 85.609) 106.405 ======================= Grid point 40 (22/120) ======================= q-point: (-0.25 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 6.109 -6.109 -18.715) 20.613 1.379 ( 15.082 -15.082 -16.652) 27.060 2.154 ( 15.259 -15.259 -32.549) 39.052 3.068 ( -0.498 0.498 -3.278) 3.353 3.069 ( -0.652 0.652 0.167) 0.937 3.455 ( 0.992 -0.992 0.458) 1.475 3.903 ( -3.433 3.433 1.765) 5.166 4.106 ( -5.299 5.299 7.523) 10.618 4.114 ( 2.049 -2.049 5.477) 6.196 4.389 ( 4.772 -4.772 3.659) 7.677 4.477 ( 4.488 -4.488 1.615) 6.549 4.498 ( 3.700 -3.700 -0.193) 5.237 5.190 ( -5.923 5.923 -4.564) 9.539 5.306 ( -0.542 0.542 0.854) 1.147 5.922 ( -1.638 1.638 -0.381) 2.347 6.788 ( -13.538 13.538 3.099) 19.395 18.633 ( 0.695 -0.695 0.489) 1.098 18.888 ( -0.347 0.347 -0.162) 0.517 35.625 ( 0.912 -0.912 0.611) 1.427 35.761 ( 5.013 -5.013 1.452) 7.236 36.524 ( -4.925 4.925 -8.948) 11.340 37.093 ( -0.649 0.649 9.421) 9.466 50.104 ( 4.248 -4.248 -14.615) 15.801 52.231 ( 71.251 -71.251 74.159) 125.112 ======================= Grid point 42 (23/120) ======================= q-point: (-0.25 -0.03 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 20.540 -5.946 -10.759) 23.937 1.942 ( 15.102 3.527 -17.684) 23.521 2.920 ( 0.463 4.163 -0.168) 4.192 3.008 ( -0.445 0.877 -0.987) 1.394 3.101 ( 16.753 12.377 -9.348) 22.831 3.518 ( 2.710 -0.438 1.250) 3.016 3.919 ( -4.107 -5.410 6.242) 9.225 3.923 ( 1.556 -11.225 2.854) 11.686 4.067 ( -2.774 -3.270 4.002) 5.866 4.390 ( -2.086 6.174 2.851) 7.113 4.638 ( 1.495 2.777 -3.794) 4.933 4.736 ( 8.624 1.150 -2.368) 9.017 4.909 ( -7.994 -5.290 -11.523) 14.989 5.153 ( -6.593 5.815 -0.316) 8.797 5.782 ( -5.580 -1.091 0.889) 5.755 6.282 ( -9.052 -5.413 12.033) 16.001 18.700 ( 2.523 0.766 0.717) 2.732 18.830 ( -2.453 0.739 -0.220) 2.572 35.764 ( 4.657 -3.410 0.545) 5.797 35.901 ( 1.374 0.169 -0.139) 1.391 36.322 ( -4.182 -3.141 -10.987) 12.168 37.046 ( -1.531 -0.476 8.994) 9.136 50.508 ( 14.043 -2.523 -21.997) 26.219 53.919 ( 3.423 11.941 72.711) 73.765 ======================= Grid point 43 (24/120) ======================= q-point: (-0.25 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 17.736 -0.486 -7.599) 19.302 2.271 ( 12.630 2.507 -16.581) 20.993 2.798 ( -6.522 -2.230 5.680) 8.931 2.998 ( -2.701 2.626 -5.248) 6.460 3.480 ( -0.385 -1.211 0.445) 1.347 3.617 ( -0.280 -4.540 -0.738) 4.608 3.712 ( -4.410 -7.149 6.876) 10.855 3.772 ( 2.480 -10.636 5.414) 12.190 4.103 ( 13.075 14.590 -0.987) 19.616 4.434 ( -2.652 4.978 1.774) 5.913 4.663 ( -7.779 -2.492 -12.073) 14.577 4.769 ( 4.395 2.656 -5.850) 7.784 4.937 ( 8.197 0.701 -3.051) 8.774 5.150 ( -6.054 6.176 2.734) 9.070 5.633 ( -6.429 -1.642 3.008) 7.286 6.010 ( -4.429 -9.221 11.127) 15.115 18.765 ( 1.608 0.686 0.229) 1.763 18.794 ( -1.935 0.766 0.285) 2.100 35.768 ( 3.557 -4.253 0.359) 5.556 35.823 ( -4.063 -4.784 -0.090) 6.277 36.227 ( -0.177 -1.562 -12.342) 12.441 37.005 ( -1.287 -0.719 8.748) 8.871 50.705 ( 11.857 -3.808 -29.541) 32.058 53.861 ( -22.510 7.815 54.037) 59.057 ======================= Grid point 44 (25/120) ======================= q-point: (-0.25 -0.03 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( 6.625 1.281 -5.551) 8.737 2.500 ( 7.951 -0.890 -8.968) 12.018 2.690 ( 0.062 -0.706 1.194) 1.389 2.998 ( -3.384 3.383 -6.413) 8.001 3.376 ( -1.847 -5.355 -0.045) 5.664 3.432 ( -0.943 -5.522 -1.679) 5.848 3.492 ( -0.490 -6.782 0.609) 6.827 3.688 ( 3.553 -4.810 11.780) 13.211 4.466 ( -3.081 3.197 -4.403) 6.253 4.496 ( -4.189 2.205 -2.425) 5.319 4.706 ( 5.649 16.155 4.894) 17.800 4.904 ( 6.626 -0.891 -8.371) 10.713 5.030 ( -1.200 -0.636 -3.397) 3.659 5.143 ( -4.197 3.808 2.348) 6.134 5.495 ( -4.301 -0.425 6.594) 7.884 5.767 ( 2.539 -11.494 5.763) 13.106 18.748 ( -1.902 0.766 -0.491) 2.108 18.825 ( 1.273 0.196 0.721) 1.476 35.647 ( -2.741 -3.155 -0.722) 4.241 35.756 ( 3.668 -4.261 0.378) 5.635 36.221 ( 0.999 -0.812 -12.052) 12.121 36.975 ( -0.536 -0.323 8.709) 8.732 50.813 ( 8.399 -5.577 -34.596) 36.035 53.578 ( -22.704 13.114 45.073) 52.144 ======================= Grid point 48 (26/120) ======================= q-point: ( 0.18 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -0.000 17.384 18.339) 25.269 1.261 ( -0.000 26.217 7.403) 27.243 1.919 ( -0.000 37.317 13.663) 39.740 3.005 ( 0.000 -2.271 0.647) 2.361 3.053 ( 0.000 -0.743 0.477) 0.883 3.493 ( -0.000 3.170 -0.861) 3.285 4.057 ( -0.000 0.837 -1.330) 1.571 4.208 ( 0.000 -2.213 -6.214) 6.596 4.271 ( 0.000 -0.701 -5.182) 5.229 4.327 ( 0.000 0.001 -4.462) 4.462 4.512 ( -0.000 4.220 4.064) 5.859 4.552 ( -0.000 1.155 1.732) 2.082 4.908 ( 0.000 -11.437 16.305) 19.916 5.193 ( 0.000 -5.823 -0.630) 5.857 5.910 ( 0.000 -3.087 -1.684) 3.516 6.709 ( 0.000 -9.293 -4.838) 10.477 18.664 ( -0.000 1.878 -0.734) 2.016 18.855 ( 0.000 -1.825 0.247) 1.842 35.720 ( -0.000 4.577 -0.270) 4.585 35.826 ( -0.000 3.238 -0.258) 3.248 36.281 ( 0.000 -5.165 6.760) 8.507 37.229 ( 0.000 -1.506 -4.897) 5.123 50.011 ( -0.000 9.049 8.611) 12.492 55.366 ( -0.000 29.695 -119.020) 122.669 ======================= Grid point 49 (27/120) ======================= q-point: ( 0.18 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 2.127 18.494 11.764) 22.022 1.628 ( -7.224 23.943 9.528) 26.763 2.883 ( 15.012 19.414 1.750) 24.603 2.962 ( 6.611 8.912 4.273) 11.891 3.028 ( -0.036 -3.126 -1.435) 3.440 3.538 ( -2.513 2.866 -0.669) 3.870 3.929 ( -10.910 1.111 -0.280) 10.970 4.098 ( -1.980 -5.042 -8.078) 9.726 4.160 ( -5.989 -3.708 -4.993) 8.634 4.424 ( 1.236 -2.595 0.933) 3.022 4.544 ( 1.889 1.802 4.139) 4.893 4.622 ( -2.156 -3.823 9.938) 10.864 4.675 ( 2.584 1.803 5.914) 6.701 5.167 ( 7.025 -5.862 -0.861) 9.190 5.826 ( -0.750 -4.566 -2.362) 5.195 6.492 ( -4.924 -8.036 -7.440) 12.007 18.715 ( 0.697 2.401 -0.601) 2.571 18.828 ( 1.233 -2.595 -0.002) 2.873 35.773 ( -3.213 4.416 -0.348) 5.473 35.886 ( 0.279 1.650 1.342) 2.145 36.138 ( -4.176 -5.012 5.959) 8.835 37.190 ( -0.538 -1.791 -4.675) 5.035 50.152 ( -5.896 11.380 11.668) 17.333 55.410 ( 5.056 -25.284 -61.687) 66.859 ======================= Grid point 50 (28/120) ======================= q-point: ( 0.18 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 3.307 15.924 7.588) 17.947 1.982 ( -1.324 20.010 8.721) 21.868 2.874 ( -0.807 -2.122 1.802) 2.899 2.920 ( -2.560 -4.003 -1.483) 4.977 3.480 ( -3.739 -0.779 0.270) 3.829 3.592 ( -3.367 -1.966 1.010) 4.027 3.751 ( -12.459 0.819 -0.249) 12.488 4.005 ( -2.032 -0.900 -12.595) 12.790 4.103 ( 16.070 13.744 -0.693) 21.157 4.386 ( 1.253 -3.727 6.762) 7.822 4.494 ( 1.009 -3.601 4.569) 5.904 4.639 ( 0.218 4.788 4.970) 6.905 4.857 ( 4.091 4.402 3.335) 6.873 5.199 ( 7.082 -5.559 -1.727) 9.168 5.711 ( -1.130 -4.789 -3.392) 5.976 6.197 ( -10.052 -6.900 -6.406) 13.773 18.765 ( 0.380 0.045 0.109) 0.398 18.805 ( 1.185 -0.760 -0.575) 1.520 35.773 ( -4.101 2.631 -0.101) 4.874 35.828 ( -5.185 -3.793 -0.729) 6.465 36.008 ( -1.479 0.165 8.208) 8.342 37.145 ( -0.624 -1.494 -4.517) 4.798 50.231 ( -8.536 11.145 15.404) 20.841 54.838 ( 5.212 -37.072 -35.838) 51.825 ======================= Grid point 51 (29/120) ======================= q-point: ( 0.18 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( 1.023 7.144 7.882) 10.687 2.310 ( -2.027 13.923 5.195) 14.998 2.788 ( -1.556 -1.639 -4.550) 5.080 2.859 ( -0.291 -0.607 5.532) 5.573 3.369 ( -4.228 -1.200 0.369) 4.411 3.394 ( -3.383 -2.622 1.747) 4.623 3.479 ( -10.947 0.155 1.000) 10.993 3.974 ( -2.442 1.915 -14.162) 14.498 4.317 ( 1.252 -3.405 5.570) 6.647 4.491 ( 3.251 -2.557 3.392) 5.349 4.722 ( -2.490 5.406 6.493) 8.808 4.794 ( 20.011 7.440 -2.592) 21.506 4.973 ( 2.769 0.615 1.703) 3.308 5.192 ( 4.083 -8.032 -1.958) 9.220 5.618 ( -0.053 -2.640 -4.396) 5.128 5.867 ( -13.792 0.198 -3.520) 14.235 18.740 ( 0.687 -1.870 0.277) 2.011 18.838 ( 0.316 0.985 -0.502) 1.150 35.635 ( -3.205 -2.849 0.407) 4.307 35.763 ( -4.225 3.506 -0.319) 5.499 36.012 ( -0.662 1.139 7.330) 7.447 37.114 ( -0.131 -0.722 -4.493) 4.553 50.261 ( -9.716 10.380 17.825) 22.801 54.351 ( 15.271 -29.528 -26.874) 42.748 ======================= Grid point 56 (30/120) ======================= q-point: ( 0.18 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -9.484 9.484 14.954) 20.088 0.957 ( -11.015 11.015 23.738) 28.393 1.619 ( -30.536 30.536 16.270) 46.147 3.013 ( 1.734 -1.734 1.834) 3.062 3.075 ( -0.783 0.783 -0.331) 1.156 3.459 ( -0.884 0.884 0.066) 1.251 3.928 ( 3.929 -3.929 -0.744) 5.606 4.248 ( 3.408 -3.408 -6.071) 7.752 4.254 ( -1.627 1.627 -8.542) 8.846 4.448 ( -3.220 3.220 -2.398) 5.146 4.452 ( -1.087 1.087 3.447) 3.775 4.490 ( -4.803 4.803 0.218) 6.796 4.997 ( 10.753 -10.753 14.915) 21.301 5.321 ( 0.179 -0.179 -0.558) 0.613 5.941 ( 1.293 -1.293 -1.458) 2.338 6.825 ( 8.797 -8.797 -0.568) 12.453 18.645 ( -0.916 0.916 -0.651) 1.450 18.889 ( 0.044 -0.044 -0.248) 0.256 35.635 ( -0.913 0.913 -0.325) 1.332 35.792 ( -3.287 3.287 -1.416) 4.859 36.337 ( 5.148 -5.148 8.420) 11.131 37.245 ( 0.788 -0.788 -4.964) 5.088 49.864 ( -1.769 1.769 7.989) 8.372 54.730 ( -74.841 74.841 -165.224) 196.218 ======================= Grid point 57 (31/120) ======================= q-point: (-0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 0.000 -17.704 -10.179) 20.422 2.111 ( 0.000 -15.712 -13.323) 20.600 2.907 ( -0.000 4.789 -1.015) 4.895 2.999 ( -0.000 6.522 1.698) 6.739 3.290 ( 0.000 -13.302 -19.885) 23.924 3.473 ( 0.000 -2.764 2.478) 3.712 3.877 ( -0.000 5.116 5.183) 7.282 3.958 ( 0.000 -1.530 3.559) 3.874 4.112 ( 0.000 -1.896 3.507) 3.986 4.133 ( 0.000 -0.842 4.223) 4.306 4.677 ( 0.000 -1.727 -2.433) 2.984 4.707 ( 0.000 -12.231 5.501) 13.412 4.990 ( -0.000 7.870 2.724) 8.328 5.261 ( -0.000 4.082 -8.935) 9.824 5.841 ( -0.000 5.840 -5.531) 8.044 6.084 ( -0.000 14.935 11.912) 19.104 18.680 ( 0.000 -2.517 0.480) 2.563 18.832 ( -0.000 2.421 -0.589) 2.491 35.797 ( 0.000 -4.905 0.490) 4.929 35.881 ( 0.000 -3.588 0.965) 3.715 36.592 ( -0.000 3.217 -11.444) 11.887 36.824 ( -0.000 1.206 12.338) 12.396 51.037 ( 0.000 -19.970 -26.991) 33.576 52.446 ( 0.000 -16.896 51.903) 54.584 ======================= Grid point 58 (32/120) ======================= q-point: (-0.38 -0.05 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( -3.066 -14.080 -15.949) 21.495 2.001 ( 11.985 -14.949 -14.077) 23.776 2.983 ( 2.061 1.718 -5.951) 6.528 3.059 ( 1.813 -5.030 -13.002) 14.059 3.176 ( 4.806 -2.967 -10.841) 12.224 3.454 ( 2.240 -0.910 1.192) 2.696 3.803 ( -12.007 2.714 8.322) 14.859 3.861 ( -5.743 -0.286 3.723) 6.850 4.016 ( 0.919 0.821 4.255) 4.429 4.340 ( 10.984 -0.492 4.184) 11.765 4.525 ( 2.041 -7.905 6.208) 10.256 4.607 ( 1.556 -6.546 0.434) 6.742 5.144 ( -0.069 5.729 -0.329) 5.739 5.275 ( -1.452 0.305 -0.933) 1.753 5.920 ( -1.999 4.060 -4.902) 6.672 6.351 ( -9.994 18.934 7.054) 22.542 18.646 ( 0.743 -1.620 0.425) 1.832 18.875 ( 0.020 1.482 -0.368) 1.527 35.660 ( -2.074 -3.898 0.850) 4.496 35.832 ( 3.337 -4.522 1.101) 5.727 36.635 ( -2.678 3.781 -10.149) 11.157 36.844 ( -0.374 1.041 12.359) 12.408 50.700 ( 4.600 -15.985 -23.482) 28.777 52.082 ( 22.679 -36.301 46.647) 63.309 ======================= Grid point 61 (33/120) ======================= q-point: (-0.38 -0.05 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( 15.660 -6.024 -8.919) 19.002 2.513 ( 8.769 3.457 -9.786) 13.587 2.740 ( -5.770 -2.118 3.480) 7.063 2.935 ( -7.449 6.126 2.560) 9.979 3.479 ( 3.246 -1.518 -1.380) 3.840 3.569 ( 0.511 -0.693 2.784) 2.914 3.784 ( 4.454 -1.706 -3.449) 5.886 3.937 ( -0.564 -8.788 4.115) 9.720 4.017 ( 4.920 0.430 -2.717) 5.637 4.238 ( -5.867 6.435 4.517) 9.810 4.755 ( 3.098 5.243 -3.599) 7.073 4.895 ( -5.660 2.891 -0.066) 6.356 4.971 ( 15.424 -2.073 4.987) 16.342 5.080 ( -12.261 -0.492 -10.046) 15.859 5.695 ( -6.980 -1.912 -6.540) 9.754 5.870 ( -2.042 -4.353 14.511) 15.287 18.740 ( 2.876 0.557 0.576) 2.985 18.786 ( -2.821 0.480 -0.475) 2.900 35.840 ( 3.874 -3.469 0.339) 5.212 35.895 ( -1.784 -2.242 0.087) 2.866 36.530 ( -0.968 -1.285 -13.042) 13.141 36.798 ( -0.898 -0.535 11.985) 12.030 51.413 ( 16.315 0.930 -35.041) 38.664 52.575 ( -10.344 5.989 50.215) 51.618 ======================= Grid point 62 (34/120) ======================= q-point: ( 0.62 -0.05 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( -9.110 -1.364 3.726) 9.937 2.514 ( 10.927 -2.015 -0.821) 11.142 2.878 ( 3.082 4.408 -6.453) 8.401 2.913 ( -0.939 4.238 -0.034) 4.341 3.423 ( -3.926 -1.978 0.417) 4.415 3.506 ( 0.856 -3.698 3.532) 5.185 3.659 ( -0.747 -10.934 -3.049) 11.376 3.739 ( 1.295 -10.183 3.170) 10.743 4.259 ( -7.274 9.036 5.702) 12.925 4.347 ( 7.850 11.628 -0.694) 14.047 4.734 ( -10.255 -1.231 -11.059) 15.132 4.915 ( -5.059 5.704 -0.893) 7.677 4.993 ( 2.990 6.241 0.531) 6.940 5.200 ( 15.419 -6.712 5.580) 17.718 5.501 ( -6.569 -3.901 -8.498) 11.427 5.790 ( 3.915 -6.585 8.793) 11.662 18.743 ( -2.611 0.827 -0.530) 2.790 18.805 ( 2.403 0.392 0.559) 2.498 35.743 ( -4.410 -4.618 -0.756) 6.431 35.834 ( 3.261 -4.012 0.240) 5.176 36.512 ( 0.884 -0.901 -13.515) 13.574 36.771 ( -0.217 -0.985 11.769) 11.813 51.683 ( 8.433 1.269 -43.173) 44.007 52.370 ( -21.313 8.776 46.186) 51.618 ======================= Grid point 64 (35/120) ======================= q-point: ( 0.62 -0.05 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( -6.689 6.689 8.928) 13.008 2.655 ( 6.073 -6.073 -3.031) 9.107 2.859 ( -7.794 7.794 8.835) 14.126 3.058 ( 5.870 -5.870 -15.723) 17.780 3.360 ( -0.405 0.405 1.387) 1.500 3.432 ( 0.484 -0.484 1.459) 1.611 3.521 ( 4.954 -4.954 -2.077) 7.308 3.652 ( 6.117 -6.117 3.670) 9.397 4.280 ( -8.588 8.588 6.080) 13.582 4.581 ( -4.162 4.162 4.631) 7.490 4.603 ( -3.677 3.677 -9.476) 10.809 4.890 ( -6.232 6.232 -0.429) 8.823 5.169 ( 0.596 -0.596 -2.251) 2.404 5.262 ( 3.669 -3.669 11.319) 12.451 5.359 ( 6.644 -6.644 -14.627) 17.385 5.761 ( 6.631 -6.631 5.443) 10.843 18.724 ( -1.689 1.689 -0.596) 2.462 18.835 ( 0.970 -0.970 0.443) 1.441 35.638 ( 0.063 -0.063 -0.883) 0.888 35.824 ( 3.586 -3.586 0.141) 5.074 36.514 ( 1.013 -1.013 -13.472) 13.548 36.758 ( 0.625 -0.625 11.700) 11.734 51.780 ( 1.600 -1.600 -46.576) 46.631 52.224 ( -16.840 16.840 44.667) 50.619 ======================= Grid point 68 (36/120) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( -0.000 21.853 -0.000) 21.853 0.604 ( -0.000 30.286 -0.000) 30.286 0.911 ( -0.000 45.727 -0.000) 45.727 3.031 ( 0.000 -1.192 0.000) 1.192 3.048 ( -0.000 0.357 -0.000) 0.357 3.451 ( -0.000 1.606 -0.000) 1.606 4.050 ( -0.000 0.981 -0.000) 0.981 4.359 ( -0.000 0.006 -0.000) 0.006 4.363 ( 0.000 -2.351 0.000) 2.351 4.398 ( -0.000 1.204 -0.000) 1.204 4.400 ( 0.000 -0.087 0.000) 0.087 4.632 ( 0.000 -1.586 0.000) 1.586 4.704 ( 0.000 -3.488 0.000) 3.488 5.293 ( 0.000 -3.529 0.000) 3.529 5.970 ( 0.000 -1.254 0.000) 1.254 6.866 ( 0.000 -3.608 0.000) 3.608 18.645 ( -0.000 0.993 -0.000) 0.993 18.881 ( 0.000 -0.990 0.000) 0.990 35.647 ( -0.000 2.884 -0.000) 2.884 35.804 ( -0.000 0.788 -0.000) 0.788 36.255 ( 0.000 -1.674 0.000) 1.674 37.306 ( 0.000 -0.886 0.000) 0.886 49.800 ( -0.000 4.119 -0.000) 4.119 57.476 ( 0.000 -18.531 0.000) 18.531 ======================= Grid point 69 (37/120) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 8.948 18.742 -0.000) 20.768 0.973 ( -9.050 29.197 -0.000) 30.567 2.184 ( 30.371 36.513 -0.000) 47.493 2.953 ( -2.987 -2.017 -0.000) 3.604 3.085 ( 1.893 -0.947 0.000) 2.117 3.488 ( -1.239 2.469 -0.000) 2.762 3.912 ( -10.546 0.665 -0.000) 10.567 4.307 ( 1.123 -3.454 0.000) 3.632 4.330 ( -1.613 -3.108 0.000) 3.501 4.428 ( -0.606 2.054 -0.000) 2.142 4.449 ( -7.872 -6.198 -0.000) 10.019 4.567 ( 5.390 2.272 0.000) 5.849 4.578 ( -0.666 -2.552 0.000) 2.637 5.278 ( 5.035 -4.311 0.000) 6.628 5.922 ( -0.941 -2.705 0.000) 2.863 6.722 ( -4.288 -6.687 0.000) 7.944 18.681 ( 0.826 1.758 -0.000) 1.942 18.874 ( 1.415 -1.835 0.000) 2.317 35.691 ( -2.182 3.997 -0.000) 4.554 35.832 ( 0.575 1.379 -0.000) 1.494 36.168 ( -3.477 -3.869 0.000) 5.202 37.273 ( -0.735 -1.525 0.000) 1.692 49.857 ( -4.342 6.663 -0.000) 7.953 56.901 ( -6.617 -32.560 0.000) 33.226 ======================= Grid point 70 (38/120) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 1.799 24.005 -0.000) 24.072 1.469 ( 9.233 15.387 -0.000) 17.944 2.860 ( -2.573 -1.553 -0.000) 3.005 3.037 ( -1.971 -4.072 0.000) 4.524 3.376 ( 24.205 24.459 -0.000) 34.411 3.475 ( -3.187 0.505 -0.000) 3.227 3.707 ( -10.369 -0.448 -0.000) 10.378 4.058 ( -7.316 -6.501 -0.000) 9.787 4.259 ( -3.999 -1.638 -0.000) 4.322 4.305 ( 4.386 -2.532 0.000) 5.065 4.420 ( -2.505 0.125 -0.000) 2.508 4.553 ( 0.801 0.568 0.000) 0.982 4.757 ( 5.812 3.330 0.000) 6.699 5.303 ( 4.823 -3.155 0.000) 5.764 5.832 ( -1.611 -3.745 0.000) 4.076 6.438 ( -8.739 -9.114 0.000) 12.627 18.739 ( 1.099 1.832 -0.000) 2.136 18.851 ( 0.499 -2.320 0.000) 2.373 35.713 ( -2.865 3.067 -0.000) 4.197 35.874 ( 0.658 1.488 -0.000) 1.627 35.966 ( -6.490 -6.201 -0.000) 8.976 37.224 ( -0.982 -1.608 0.000) 1.885 49.891 ( -5.699 6.682 -0.000) 8.782 56.033 ( -9.614 -36.203 0.000) 37.457 ======================= Grid point 71 (39/120) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 5.830 10.360 -0.000) 11.888 1.938 ( 5.941 17.925 -0.000) 18.883 2.797 ( -1.703 -0.531 -0.000) 1.783 2.888 ( -3.719 -3.704 -0.000) 5.249 3.397 ( -2.922 -1.544 -0.000) 3.305 3.442 ( -9.219 -4.038 -0.000) 10.065 3.518 ( -9.543 -5.182 -0.000) 10.859 4.164 ( -3.647 0.128 -0.000) 3.649 4.308 ( 0.879 -2.875 0.000) 3.006 4.417 ( 2.954 -0.525 0.000) 3.000 4.545 ( 23.633 19.408 0.000) 30.581 4.597 ( -0.348 2.636 -0.000) 2.658 4.908 ( 3.395 2.523 0.000) 4.230 5.334 ( 4.264 -3.308 0.000) 5.397 5.727 ( -1.240 -3.498 0.000) 3.711 6.024 ( -14.133 -9.892 -0.000) 17.251 18.767 ( -0.032 -0.766 0.000) 0.766 18.832 ( 0.779 -0.019 0.000) 0.779 35.699 ( -3.267 0.197 -0.000) 3.273 35.721 ( -5.660 -3.130 -0.000) 6.468 35.910 ( 0.251 1.102 -0.000) 1.131 37.180 ( -0.618 -1.080 0.000) 1.245 49.897 ( -6.481 6.341 -0.000) 9.068 55.247 ( -2.176 -28.586 0.000) 28.669 ======================= Grid point 72 (40/120) ======================= q-point: ( 0.06 -0.06 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( -1.913 1.913 -0.000) 2.706 2.222 ( -3.737 3.737 -0.000) 5.285 2.774 ( -0.638 0.638 -0.000) 0.902 2.806 ( -0.609 0.609 -0.000) 0.861 3.274 ( -4.887 4.887 -0.000) 6.912 3.343 ( -0.103 0.103 -0.000) 0.146 3.345 ( -0.056 0.056 -0.000) 0.080 4.130 ( -2.383 2.383 -0.000) 3.370 4.283 ( 1.150 -1.150 0.000) 1.626 4.447 ( 3.056 -3.056 0.000) 4.322 4.623 ( -2.169 2.169 -0.000) 3.067 4.964 ( 0.786 -0.786 0.000) 1.111 5.207 ( 5.193 -5.193 0.000) 7.345 5.268 ( 7.199 -7.199 0.000) 10.180 5.637 ( -9.121 9.121 -0.000) 12.899 5.678 ( 0.890 -0.890 0.000) 1.259 18.750 ( 0.642 -0.642 0.000) 0.908 18.847 ( -0.001 0.001 -0.000) 0.001 35.596 ( -0.155 0.155 -0.000) 0.219 35.695 ( -2.770 2.770 -0.000) 3.917 35.924 ( -0.430 0.430 -0.000) 0.609 37.162 ( 0.196 -0.196 0.000) 0.278 49.894 ( -6.487 6.487 -0.000) 9.173 54.931 ( 13.175 -13.175 0.000) 18.632 ======================= Grid point 78 (41/120) ======================= q-point: ( 0.49 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 0.000 -4.634 1.024) 4.745 2.613 ( 0.000 -8.570 -8.732) 12.235 2.717 ( -0.000 8.592 3.475) 9.268 2.752 ( -0.000 6.177 2.111) 6.528 3.509 ( 0.000 -4.323 0.810) 4.399 3.619 ( -0.000 4.128 -1.124) 4.278 3.881 ( -0.000 3.945 4.088) 5.680 3.927 ( 0.000 -4.843 -9.803) 10.934 4.082 ( 0.000 -1.948 1.034) 2.205 4.103 ( 0.000 -2.109 -0.248) 2.124 4.747 ( -0.000 -0.887 8.508) 8.555 4.779 ( 0.000 -2.907 -3.154) 4.289 4.819 ( 0.000 -8.159 8.076) 11.480 5.337 ( -0.000 15.059 -9.399) 17.751 5.600 ( -0.000 -1.530 14.070) 14.153 5.927 ( -0.000 2.939 -11.544) 11.912 18.724 ( 0.000 -2.854 0.472) 2.893 18.793 ( -0.000 2.884 -0.610) 2.948 35.876 ( 0.000 -3.588 0.127) 3.590 35.904 ( 0.000 -0.495 0.640) 0.809 36.534 ( -0.000 0.262 13.456) 13.459 36.799 ( 0.000 0.340 -11.168) 11.173 51.634 ( -0.000 5.807 34.824) 35.305 52.170 ( 0.000 -23.838 -39.620) 46.238 ======================= Grid point 80 (42/120) ======================= q-point: (-0.51 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( -5.291 -12.889 -11.386) 17.993 2.519 ( 8.908 -11.283 -9.156) 17.044 2.828 ( -3.907 9.018 2.368) 10.109 3.037 ( 5.624 10.111 4.148) 12.291 3.403 ( -2.110 -2.293 1.797) 3.597 3.599 ( -6.899 -0.106 -1.030) 6.976 3.805 ( -1.006 -5.446 -10.147) 11.560 3.841 ( -8.811 -2.001 2.932) 9.499 3.984 ( 5.057 -4.358 -3.411) 7.496 4.252 ( 10.511 1.975 3.202) 11.164 4.531 ( 0.625 -10.820 10.553) 15.127 4.725 ( 1.757 -5.230 -0.676) 5.559 4.980 ( 4.568 7.221 2.631) 8.941 5.352 ( -1.740 -5.121 -1.143) 5.528 5.794 ( -7.483 20.744 7.686) 23.353 5.972 ( -3.099 4.683 -8.505) 10.192 18.677 ( 0.616 -2.373 0.399) 2.484 18.847 ( 0.133 2.282 -0.528) 2.346 35.733 ( -3.807 -5.154 0.845) 6.463 35.881 ( 1.017 -2.297 0.806) 2.638 36.544 ( -0.424 1.043 13.519) 13.565 36.805 ( -1.152 1.345 -10.179) 10.332 51.652 ( 4.978 -8.267 28.847) 30.418 51.717 ( 7.097 -25.657 -27.825) 38.508 ======================= Grid point 81 (43/120) ======================= q-point: (-0.51 -0.06 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 5.134 -5.134 -14.638) 16.340 2.495 ( 11.013 -11.013 -10.486) 18.775 2.890 ( -5.511 5.511 2.081) 8.066 3.304 ( 2.110 -2.110 -5.122) 5.928 3.352 ( -8.848 8.848 12.873) 17.952 3.419 ( 0.897 -0.897 -0.367) 1.320 3.679 ( -2.932 2.932 4.690) 6.260 3.757 ( 2.267 -2.267 -15.151) 15.486 4.003 ( 3.781 -3.781 -3.414) 6.344 4.417 ( 5.641 -5.641 9.975) 12.773 4.434 ( 4.424 -4.424 1.572) 6.451 4.656 ( 5.730 -5.730 1.309) 8.208 5.171 ( 1.449 -1.449 1.576) 2.585 5.212 ( -1.445 1.445 1.536) 2.557 5.937 ( -16.496 16.496 6.150) 24.126 5.987 ( -4.769 4.769 -7.268) 9.915 18.659 ( 1.460 -1.460 0.398) 2.103 18.874 ( -0.924 0.924 -0.370) 1.358 35.627 ( 0.669 -0.669 0.899) 1.305 35.866 ( 1.923 -1.923 0.851) 2.849 36.551 ( -0.852 0.852 13.403) 13.457 36.807 ( -1.717 1.717 -9.747) 10.045 51.495 ( 18.796 -18.796 -30.471) 40.436 51.629 ( 10.427 -10.427 32.387) 35.586 ======================= Grid point 86 (44/120) ======================= q-point: ( 0.49 -0.06 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( -14.495 1.799 11.991) 18.898 2.427 ( -9.769 7.194 16.266) 20.292 2.829 ( 7.010 -3.342 -4.196) 8.827 3.163 ( 3.011 5.496 4.770) 7.875 3.424 ( -1.320 1.375 -2.128) 2.857 3.517 ( -0.637 -3.923 -6.290) 7.440 3.650 ( -5.267 -0.531 3.470) 6.330 3.710 ( 0.835 -8.977 -1.883) 9.210 4.001 ( -2.874 3.013 2.555) 4.885 4.452 ( 2.169 4.887 -0.843) 5.413 4.711 ( -7.602 0.752 -3.388) 8.356 4.786 ( -5.300 5.566 -0.741) 7.722 5.056 ( 5.497 0.050 7.957) 9.672 5.221 ( 3.123 -0.589 1.061) 3.350 5.766 ( 5.709 -3.823 3.627) 7.769 5.851 ( 9.874 -9.778 -14.088) 19.788 18.707 ( -2.257 1.326 -0.630) 2.692 18.841 ( 1.934 -0.142 0.187) 1.949 35.684 ( -3.138 -2.675 -0.813) 4.202 35.882 ( 1.485 -2.014 -0.167) 2.508 36.522 ( 1.884 -2.256 12.830) 13.163 36.808 ( 1.273 -0.867 -12.150) 12.247 51.139 ( -15.749 6.613 35.360) 39.269 52.791 ( -4.123 9.671 -58.128) 59.071 ======================= Grid point 89 (45/120) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 0.000 0.000 -21.839) 21.839 0.459 ( 0.000 0.000 -21.839) 21.839 0.954 ( 0.000 0.000 -45.144) 45.144 3.053 ( 0.000 0.000 -0.883) 0.883 3.053 ( 0.000 0.000 -0.883) 0.883 3.437 ( 0.000 0.000 -0.104) 0.104 4.023 ( -0.000 -0.000 1.525) 1.525 4.023 ( -0.000 -0.000 1.525) 1.525 4.353 ( -0.000 -0.000 0.557) 0.557 4.360 ( -0.000 -0.000 2.541) 2.541 4.360 ( -0.000 -0.000 2.541) 2.541 4.413 ( 0.000 0.000 -0.642) 0.642 5.326 ( -0.000 -0.000 0.265) 0.265 5.326 ( -0.000 -0.000 0.265) 0.265 5.966 ( -0.000 -0.000 1.219) 1.219 7.249 ( -0.000 -0.000 2.753) 2.753 18.632 ( -0.000 -0.000 0.263) 0.263 18.893 ( 0.000 0.000 -0.193) 0.193 35.614 ( -0.000 -0.000 0.324) 0.324 35.614 ( -0.000 -0.000 0.324) 0.324 36.572 ( 0.000 0.000 -2.737) 2.737 37.261 ( -0.000 -0.000 5.071) 5.071 49.826 ( 0.000 0.000 -6.298) 6.298 49.826 ( 0.000 0.000 -6.298) 6.298 ======================= Grid point 91 (46/120) ======================= q-point: (-0.07 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 12.963 12.963 -8.700) 20.293 1.396 ( 11.400 11.400 -18.402) 24.466 2.837 ( 26.717 26.717 -3.359) 37.933 2.951 ( 1.436 1.436 -4.709) 5.128 3.068 ( -1.706 -1.706 2.335) 3.358 3.481 ( 0.006 0.006 -0.866) 0.866 3.754 ( -4.825 -4.825 0.376) 6.834 4.112 ( -3.345 -3.345 9.848) 10.925 4.160 ( -6.504 -6.504 4.719) 10.338 4.485 ( -0.225 -0.225 -1.564) 1.596 4.491 ( 1.101 1.101 -7.433) 7.594 4.667 ( -5.352 -5.352 -11.258) 13.566 4.691 ( 5.060 5.060 -0.834) 7.204 5.320 ( 0.198 0.198 1.245) 1.276 5.866 ( -2.489 -2.489 2.098) 4.098 6.523 ( -7.895 -7.895 7.372) 13.379 18.698 ( 1.621 1.621 0.626) 2.376 18.877 ( -0.681 -0.681 0.465) 1.070 35.670 ( 0.644 0.644 0.311) 0.963 35.871 ( 1.083 1.083 -1.428) 2.094 36.143 ( -5.293 -5.293 -6.169) 9.700 37.203 ( -1.255 -1.255 4.735) 5.056 49.946 ( 2.100 2.100 -12.226) 12.581 55.728 ( -3.004 -3.004 75.075) 75.195 ======================= Grid point 92 (47/120) ======================= q-point: (-0.07 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 13.770 13.770 -5.101) 20.131 1.822 ( 9.768 9.768 -13.526) 19.333 2.884 ( -0.982 -0.982 -6.090) 6.246 2.938 ( -4.353 -4.353 3.056) 6.873 3.448 ( -1.487 -1.487 -1.607) 2.646 3.542 ( -6.200 -6.200 -0.139) 8.769 3.615 ( -2.240 -2.240 0.484) 3.204 3.994 ( -2.528 -2.528 13.021) 13.503 4.126 ( 17.307 17.307 0.953) 24.495 4.450 ( -1.821 -1.821 -7.099) 7.551 4.548 ( 1.775 1.775 -9.231) 9.566 4.567 ( -0.047 -0.047 -0.755) 0.758 4.869 ( 3.844 3.844 -1.779) 5.720 5.339 ( 0.688 0.688 1.758) 2.009 5.754 ( -2.991 -2.991 3.066) 5.224 6.163 ( -10.669 -10.669 7.177) 16.708 18.759 ( 1.220 1.220 0.191) 1.735 18.839 ( -0.972 -0.972 0.542) 1.477 35.678 ( -0.173 -0.173 0.266) 0.361 35.818 ( -4.875 -4.875 0.532) 6.914 35.990 ( -0.849 -0.849 -8.232) 8.319 37.154 ( -1.151 -1.151 4.610) 4.888 50.013 ( 1.240 1.240 -16.987) 17.077 55.282 ( -14.783 -14.783 40.963) 45.990 ======================= Grid point 93 (48/120) ======================= q-point: (-0.07 -0.07 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( 4.312 4.312 -11.463) 12.984 2.128 ( 8.249 8.249 -3.107) 12.073 2.791 ( -2.316 -2.316 3.040) 4.469 2.859 ( -0.323 -0.323 -7.803) 7.817 3.287 ( -5.381 -5.381 -0.402) 7.621 3.374 ( -2.588 -2.588 -0.331) 3.676 3.393 ( -2.928 -2.928 -1.645) 4.455 3.926 ( -0.841 -0.841 13.928) 13.979 4.363 ( -1.071 -1.071 -5.640) 5.840 4.584 ( 0.418 0.418 0.825) 1.015 4.611 ( 1.041 1.041 -9.396) 9.510 4.940 ( 18.172 18.172 3.947) 26.001 4.979 ( 1.549 1.549 -2.201) 3.105 5.363 ( 0.425 0.425 1.746) 1.847 5.656 ( -1.577 -1.577 4.138) 4.700 5.682 ( -13.368 -13.368 4.284) 19.385 18.765 ( -0.470 -0.470 -0.320) 0.738 18.836 ( 0.433 0.433 0.697) 0.928 35.630 ( -3.090 -3.090 -0.373) 4.386 35.666 ( -0.256 -0.256 0.219) 0.423 35.994 ( 0.241 0.241 -7.223) 7.231 37.121 ( -0.465 -0.465 4.606) 4.653 50.043 ( 0.334 0.334 -20.078) 20.083 54.817 ( -6.930 -6.930 30.266) 31.813 ======================= Grid point 98 (49/120) ======================= q-point: ( 0.37 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( -0.000 14.504 15.392) 21.149 2.301 ( -0.000 18.842 5.667) 19.675 2.852 ( 0.000 -3.463 -2.363) 4.192 2.923 ( 0.000 -6.040 -2.929) 6.713 3.339 ( -0.000 18.300 6.958) 19.578 3.583 ( -0.000 2.772 -2.481) 3.720 3.862 ( 0.000 -6.172 -4.267) 7.503 4.010 ( 0.000 -0.935 0.062) 0.937 4.185 ( 0.000 -1.737 -2.692) 3.204 4.244 ( 0.000 -0.093 -7.513) 7.513 4.585 ( -0.000 -0.771 6.354) 6.401 4.799 ( 0.000 -11.171 13.449) 17.483 4.913 ( 0.000 -2.559 -1.133) 2.799 4.979 ( -0.000 11.558 5.324) 12.725 5.665 ( 0.000 -6.925 -2.107) 7.238 6.201 ( 0.000 -4.452 -12.086) 12.881 18.748 ( -0.000 2.959 -0.678) 3.036 18.770 ( 0.000 -2.776 0.466) 2.815 35.877 ( -0.000 2.373 0.111) 2.375 35.920 ( 0.000 -0.406 -0.022) 0.406 36.284 ( 0.000 -2.556 11.542) 11.821 37.021 ( 0.000 -1.339 -8.611) 8.714 50.826 ( -0.000 13.586 22.428) 26.222 53.614 ( 0.000 -22.563 -54.722) 59.191 ======================= Grid point 99 (50/120) ======================= q-point: ( 0.37 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( -1.758 9.699 9.115) 13.426 2.591 ( -3.633 15.441 4.901) 16.602 2.731 ( -1.910 -3.853 -4.748) 6.406 2.855 ( 3.773 -4.844 -1.605) 6.346 3.470 ( -2.342 -3.471 -0.781) 4.260 3.670 ( 0.777 -1.351 -4.871) 5.114 3.768 ( -7.245 -0.728 3.354) 8.017 3.979 ( -2.498 -2.283 -2.496) 4.205 4.106 ( 4.610 7.394 1.236) 8.800 4.268 ( 3.983 -3.002 -7.993) 9.421 4.513 ( -0.340 -10.522 11.239) 15.400 4.733 ( 4.444 3.702 3.839) 6.942 4.906 ( 5.950 -4.590 -1.508) 7.664 5.219 ( -3.639 11.844 12.279) 17.444 5.545 ( -1.242 -2.194 -6.377) 6.857 6.110 ( -4.789 0.114 -9.448) 10.593 18.720 ( 0.521 -2.770 0.391) 2.846 18.809 ( 0.360 2.701 -0.604) 2.791 35.819 ( -4.185 -4.766 0.469) 6.360 35.888 ( -1.293 0.386 0.158) 1.359 36.254 ( -0.633 0.472 12.125) 12.151 36.996 ( -0.488 -0.727 -8.089) 8.136 51.012 ( -3.444 9.108 23.781) 25.698 53.097 ( 8.451 -35.729 -39.797) 54.146 ======================= Grid point 100 (51/120) ======================= q-point: (-0.63 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( -1.091 -3.244 -5.003) 6.062 2.714 ( -1.418 6.856 -1.603) 7.182 2.811 ( 3.560 -1.723 0.341) 3.970 2.870 ( -3.713 8.758 8.994) 13.091 3.370 ( 0.002 -1.701 -0.089) 1.703 3.522 ( -3.975 -4.226 -0.655) 5.839 3.576 ( -6.733 -2.554 2.798) 7.725 3.888 ( -4.393 2.731 -6.106) 8.002 4.294 ( 5.128 -3.703 -6.178) 8.842 4.347 ( 2.279 -7.281 6.657) 10.125 4.468 ( 13.884 1.538 -1.587) 14.058 4.784 ( 3.640 -8.010 0.133) 8.800 5.022 ( 5.372 4.684 4.959) 8.682 5.212 ( -4.866 -1.742 6.943) 8.656 5.576 ( -7.409 10.787 -3.043) 13.436 6.032 ( -7.407 4.814 -6.542) 10.992 18.686 ( 1.105 -2.107 0.384) 2.410 18.856 ( -0.280 1.678 -0.455) 1.761 35.648 ( -2.666 -3.233 0.774) 4.261 35.869 ( -1.064 0.354 0.325) 1.167 36.260 ( -0.782 1.150 11.926) 12.007 36.978 ( -0.564 0.037 -7.827) 7.847 51.074 ( -4.028 5.315 24.641) 25.527 52.675 ( 19.732 -32.303 -32.787) 50.078 ======================= Grid point 105 (52/120) ======================= q-point: ( 0.37 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -10.218 10.218 13.566) 19.821 1.834 ( -9.435 9.435 21.206) 25.055 2.962 ( -16.552 16.552 8.595) 24.937 3.006 ( 2.804 -2.804 -3.259) 5.133 3.086 ( -7.146 7.146 8.221) 13.028 3.496 ( -0.868 0.868 0.530) 1.337 3.732 ( 4.823 -4.823 -2.225) 7.174 3.905 ( 5.036 -5.036 -9.507) 11.879 4.071 ( 4.068 -4.068 -3.756) 6.871 4.486 ( -0.470 0.470 -0.726) 0.984 4.608 ( -2.707 2.707 3.187) 4.982 4.699 ( -5.672 5.672 -0.498) 8.036 4.936 ( 6.154 -6.154 12.327) 15.090 5.286 ( 0.318 -0.318 -1.844) 1.898 5.828 ( 3.129 -3.129 -0.763) 4.490 6.324 ( 10.030 -10.030 -10.847) 17.857 18.682 ( -1.678 1.678 -0.743) 2.487 18.869 ( 0.742 -0.742 -0.236) 1.076 35.660 ( -0.662 0.662 -0.604) 1.115 35.888 ( -1.065 1.065 0.157) 1.514 36.330 ( 4.599 -4.599 11.048) 12.821 37.057 ( 1.110 -1.110 -9.081) 9.216 50.314 ( -5.900 5.900 22.502) 23.999 53.991 ( -19.375 19.375 -81.147) 85.648 ======================= Grid point 107 (53/120) ======================= q-point: (-0.20 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 0.000 -16.090 -17.573) 23.826 1.112 ( 0.000 -17.182 -17.363) 24.427 2.001 ( 0.000 -12.292 -39.002) 40.893 3.066 ( -0.000 1.394 -1.530) 2.070 3.082 ( 0.000 -0.070 -1.581) 1.583 3.442 ( 0.000 -0.485 0.468) 0.674 3.992 ( 0.000 -1.285 2.637) 2.933 4.044 ( 0.000 -4.617 4.551) 6.483 4.216 ( -0.000 3.686 5.217) 6.387 4.247 ( -0.000 2.140 5.625) 6.018 4.455 ( 0.000 -4.742 1.694) 5.036 4.457 ( 0.000 -8.296 0.900) 8.345 5.279 ( -0.000 3.902 0.638) 3.954 5.283 ( -0.000 3.538 -2.257) 4.197 5.938 ( -0.000 1.722 -0.586) 1.819 6.943 ( -0.000 18.244 2.736) 18.448 18.627 ( 0.000 -0.490 0.420) 0.646 18.890 ( -0.000 0.935 -0.402) 1.018 35.634 ( 0.000 -2.922 0.592) 2.981 35.688 ( 0.000 -6.651 1.790) 6.888 36.580 ( -0.000 6.033 -7.677) 9.764 37.099 ( -0.000 0.715 9.495) 9.522 50.083 ( 0.000 -6.749 -12.759) 14.434 51.343 ( 0.000 -105.141 48.856) 115.938 ======================= Grid point 110 (54/120) ======================= q-point: (-0.20 -0.09 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 18.268 2.499 -10.189) 21.066 2.037 ( 11.202 6.143 -19.918) 23.663 2.921 ( -5.590 -2.251 4.187) 7.338 3.032 ( -0.706 1.383 -6.464) 6.648 3.418 ( 12.505 12.458 -1.469) 17.712 3.528 ( 5.116 3.825 -2.401) 6.824 3.703 ( 1.664 -9.962 1.441) 10.202 3.810 ( -4.689 -5.556 10.334) 12.636 3.991 ( -2.188 -2.570 1.080) 3.544 4.474 ( -1.422 3.034 0.848) 3.456 4.678 ( 4.280 1.022 -4.730) 6.460 4.796 ( -0.051 1.626 -6.097) 6.310 4.821 ( -1.251 -1.126 -7.640) 7.823 5.247 ( -3.583 3.596 2.087) 5.488 5.747 ( -5.041 -2.448 1.639) 5.839 6.138 ( -8.385 -8.820 12.695) 17.586 18.721 ( 2.231 1.369 0.707) 2.711 18.840 ( -2.114 0.057 0.154) 2.120 35.699 ( 3.074 -2.705 0.594) 4.138 35.883 ( -1.701 -2.193 -0.039) 2.776 36.255 ( -2.754 -3.161 -12.053) 12.762 37.032 ( -1.409 -0.918 8.928) 9.085 50.480 ( 10.491 0.273 -26.818) 28.798 54.138 ( -4.325 7.931 68.016) 68.614 ======================= Grid point 111 (55/120) ======================= q-point: (-0.20 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 14.384 5.757 -6.670) 16.868 2.341 ( 8.381 4.267 -17.140) 19.551 2.751 ( -5.105 -2.480 5.418) 7.847 3.046 ( -1.412 2.143 -9.368) 9.713 3.423 ( -3.164 -5.169 -0.616) 6.092 3.498 ( -1.434 -5.794 -1.485) 6.150 3.504 ( -4.368 -9.563 0.829) 10.546 3.656 ( -0.605 -3.695 14.574) 15.047 4.436 ( 12.685 15.110 0.914) 19.750 4.521 ( -0.337 4.152 0.431) 4.188 4.629 ( -3.051 0.585 -9.165) 9.677 4.779 ( 5.249 -0.525 -6.463) 8.343 4.985 ( 3.594 3.261 -2.162) 5.313 5.254 ( -4.185 4.287 3.467) 6.922 5.594 ( -5.140 -2.304 4.206) 7.029 5.798 ( -5.523 -12.014 9.502) 16.283 18.776 ( 0.037 0.298 -0.249) 0.390 18.807 ( -0.305 0.550 0.798) 1.016 35.693 ( 2.286 -3.064 0.456) 3.850 35.723 ( -4.477 -4.980 -0.452) 6.712 36.206 ( 0.370 -0.615 -12.250) 12.271 36.990 ( -0.984 -0.712 8.839) 8.923 50.652 ( 7.624 -1.366 -34.652) 35.507 53.967 ( -16.031 2.456 52.572) 55.017 ======================= Grid point 112 (56/120) ======================= q-point: (-0.20 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( 1.549 -1.549 -5.381) 5.809 2.478 ( 1.666 -1.666 -14.034) 14.230 2.678 ( 0.034 -0.034 3.736) 3.736 3.055 ( -2.130 2.130 -10.374) 10.802 3.271 ( 3.075 -3.075 0.098) 4.350 3.346 ( 2.093 -2.093 0.167) 2.965 3.435 ( 0.492 -0.492 -2.181) 2.290 3.620 ( 2.210 -2.210 14.779) 15.106 4.498 ( -1.268 1.268 -9.217) 9.390 4.552 ( -2.225 2.225 0.687) 3.220 4.828 ( 3.298 -3.298 -6.539) 8.032 4.951 ( -3.163 3.163 9.922) 10.884 5.049 ( -1.311 1.311 -3.618) 4.065 5.222 ( -5.879 5.879 2.110) 8.578 5.505 ( -1.436 1.436 6.739) 7.039 5.559 ( 7.958 -7.958 3.318) 11.734 18.763 ( -0.699 0.699 -0.573) 1.143 18.825 ( 0.208 -0.208 0.880) 0.927 35.613 ( 0.172 -0.172 -0.734) 0.773 35.685 ( 2.706 -2.706 0.454) 3.853 36.207 ( 0.518 -0.518 -12.015) 12.038 36.973 ( -0.093 0.093 8.852) 8.853 50.714 ( 4.228 -4.228 -37.803) 38.273 53.808 ( -9.831 9.831 47.898) 49.875 ======================= Grid point 117 (57/120) ======================= q-point: ( 0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -0.000 17.889 14.976) 23.330 1.760 ( -0.000 24.241 4.863) 24.724 2.629 ( -0.000 33.685 6.058) 34.225 2.957 ( 0.000 -2.226 0.620) 2.310 3.024 ( 0.000 -2.205 -0.164) 2.211 3.567 ( -0.000 3.994 -1.617) 4.309 4.054 ( 0.000 -1.350 -1.128) 1.759 4.112 ( 0.000 -6.620 -5.272) 8.463 4.276 ( 0.000 0.105 -4.851) 4.852 4.347 ( -0.000 2.120 -5.437) 5.836 4.521 ( 0.000 -3.786 4.432) 5.828 4.617 ( -0.000 6.691 6.716) 9.480 4.705 ( 0.000 -9.195 14.087) 16.822 5.074 ( 0.000 -6.048 -1.030) 6.135 5.833 ( 0.000 -4.687 -2.283) 5.213 6.542 ( 0.000 -7.951 -7.291) 10.788 18.708 ( -0.000 2.544 -0.678) 2.633 18.813 ( 0.000 -2.445 0.278) 2.461 35.810 ( -0.000 4.265 -0.137) 4.267 35.880 ( -0.000 2.354 1.233) 2.657 36.183 ( 0.000 -4.996 5.587) 7.495 37.195 ( 0.000 -1.864 -4.701) 5.057 50.221 ( -0.000 12.079 10.457) 15.977 55.342 ( 0.000 -23.348 -66.348) 70.336 ======================= Grid point 118 (58/120) ======================= q-point: ( 0.24 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 2.332 16.640 11.116) 20.147 2.092 ( -8.374 22.432 4.832) 24.427 2.886 ( -0.434 -2.324 -0.032) 2.365 2.957 ( -1.165 -3.969 -1.684) 4.466 3.417 ( 13.803 17.629 0.752) 22.403 3.592 ( -3.203 3.161 0.169) 4.503 3.923 ( -5.468 -2.409 -1.213) 6.097 3.990 ( 0.367 -4.235 -4.911) 6.496 4.109 ( -9.405 -1.722 -3.904) 10.328 4.367 ( -0.028 -2.583 2.770) 3.787 4.492 ( 0.018 -5.750 5.560) 7.998 4.598 ( 3.776 2.384 3.094) 5.433 4.796 ( 1.753 8.309 7.638) 11.422 5.050 ( 7.350 -5.984 -1.184) 9.551 5.729 ( -0.620 -4.917 -3.272) 5.938 6.350 ( -5.334 -6.124 -6.729) 10.547 18.758 ( 0.177 0.468 -0.019) 0.501 18.780 ( 1.247 -0.717 -0.326) 1.475 35.845 ( -2.835 2.336 0.022) 3.673 35.899 ( -1.885 -0.770 -0.209) 2.047 36.054 ( -2.856 -2.780 7.463) 8.461 37.155 ( -0.384 -1.740 -4.454) 4.797 50.395 ( -7.170 12.977 12.540) 19.418 54.717 ( 5.989 -42.894 -38.533) 57.970 ======================= Grid point 119 (59/120) ======================= q-point: ( 0.24 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( 1.001 11.620 7.879) 14.075 2.373 ( -4.898 18.700 4.694) 19.892 2.819 ( -1.502 -2.599 -4.936) 5.777 2.867 ( -0.484 -1.863 2.409) 3.084 3.433 ( -3.228 -3.971 -0.186) 5.121 3.515 ( -7.905 -3.989 3.443) 9.500 3.708 ( -10.310 -4.383 -1.623) 11.320 4.015 ( -1.505 1.322 -10.730) 10.915 4.291 ( 2.075 -3.863 5.177) 6.784 4.390 ( 18.775 9.082 -0.411) 20.860 4.437 ( 1.932 -0.828 1.522) 2.595 4.741 ( 1.420 5.638 4.182) 7.161 4.933 ( 0.902 0.959 5.336) 5.496 5.088 ( 6.079 -3.673 -1.062) 7.181 5.632 ( -1.172 -2.684 -4.063) 5.008 6.110 ( -10.471 -1.475 -4.692) 11.568 18.726 ( 0.714 -2.586 0.239) 2.693 18.830 ( 0.495 1.914 -0.443) 2.026 35.718 ( -4.889 -4.895 0.314) 6.925 35.843 ( -3.481 2.195 -0.383) 4.134 36.027 ( -0.773 1.390 7.602) 7.767 37.119 ( -0.298 -1.113 -4.322) 4.473 50.466 ( -10.521 12.403 14.517) 21.800 54.049 ( 14.812 -42.098 -25.882) 51.590 ======================= Grid point 120 (60/120) ======================= q-point: ( 0.24 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( -3.657 3.657 5.755) 7.738 2.538 ( -9.489 9.489 4.669) 14.209 2.784 ( -0.962 0.962 -5.523) 5.688 2.845 ( 0.817 -0.817 3.432) 3.621 3.356 ( -0.389 0.389 0.369) 0.663 3.380 ( -0.583 0.583 3.802) 3.891 3.513 ( -3.444 3.444 -0.303) 4.879 4.021 ( -2.182 2.182 -12.798) 13.165 4.249 ( 3.452 -3.452 5.099) 7.060 4.443 ( 1.920 -1.920 2.121) 3.446 4.817 ( 9.028 -9.028 -2.110) 12.940 4.828 ( -3.675 3.675 6.001) 7.939 4.851 ( 5.861 -5.861 0.860) 8.333 5.115 ( 0.118 -0.118 0.523) 0.549 5.593 ( -0.326 0.326 -4.103) 4.129 5.965 ( -8.439 8.439 -3.015) 12.309 18.705 ( 1.568 -1.568 0.255) 2.232 18.855 ( -0.697 0.697 -0.350) 1.046 35.607 ( -0.030 0.030 0.450) 0.452 35.829 ( -2.839 2.839 -0.224) 4.021 36.035 ( -1.120 1.120 7.303) 7.473 37.104 ( 0.292 -0.292 -4.302) 4.322 50.483 ( -11.717 11.717 15.285) 22.544 53.764 ( 29.378 -29.378 -22.476) 47.237 ======================= Grid point 127 (61/120) ======================= q-point: (-0.33 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 0.000 -16.992 -14.344) 22.237 1.786 ( 0.000 -16.879 -14.582) 22.306 2.932 ( 0.000 -4.450 -20.526) 21.003 3.094 ( -0.000 3.034 -1.027) 3.203 3.099 ( 0.000 -3.125 -12.016) 12.416 3.432 ( 0.000 -1.231 1.973) 2.325 3.938 ( -0.000 -0.420 4.756) 4.774 3.970 ( -0.000 3.567 5.837) 6.841 4.065 ( 0.000 -2.203 4.645) 5.141 4.101 ( 0.000 -1.684 5.846) 6.084 4.504 ( 0.000 -8.811 6.612) 11.016 4.596 ( 0.000 -6.943 0.490) 6.960 5.145 ( -0.000 7.376 1.552) 7.537 5.291 ( 0.000 0.319 -2.211) 2.234 5.939 ( -0.000 4.094 -5.239) 6.649 6.455 ( -0.000 21.133 6.531) 22.120 18.639 ( 0.000 -1.588 0.389) 1.635 18.874 ( -0.000 1.740 -0.580) 1.834 35.699 ( 0.000 -4.823 0.716) 4.876 35.781 ( 0.000 -6.243 1.563) 6.435 36.664 ( -0.000 3.975 -9.579) 10.372 36.847 ( -0.000 1.071 12.539) 12.584 50.663 ( 0.000 -17.172 -20.906) 27.055 51.824 ( 0.000 -45.302 40.177) 60.551 ======================= Grid point 128 (62/120) ======================= q-point: (-0.33 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 4.183 -4.183 -19.050) 19.948 1.707 ( 14.374 -14.374 -15.368) 25.484 2.873 ( 6.249 -6.249 -34.065) 35.193 3.070 ( -2.274 2.274 -0.216) 3.223 3.149 ( 1.466 -1.466 -4.910) 5.330 3.440 ( 0.786 -0.786 0.978) 1.481 3.851 ( -3.225 3.225 3.355) 5.662 3.931 ( -6.599 6.599 9.229) 13.124 4.010 ( 1.734 -1.734 4.507) 5.131 4.290 ( 6.584 -6.584 5.766) 10.952 4.385 ( 4.945 -4.945 7.532) 10.278 4.476 ( 5.154 -5.154 1.767) 7.501 5.233 ( -3.132 3.132 -0.302) 4.440 5.287 ( -0.914 0.914 0.924) 1.589 5.980 ( -2.057 2.057 -5.286) 6.033 6.692 ( -14.031 14.031 6.112) 20.763 18.624 ( 0.642 -0.642 0.394) 0.990 18.895 ( -0.564 0.564 -0.451) 0.917 35.610 ( 0.899 -0.899 0.804) 1.505 35.731 ( 5.358 -5.358 1.426) 7.710 36.705 ( -2.969 2.969 -8.257) 9.263 36.860 ( -0.495 0.495 12.505) 12.525 50.458 ( 7.923 -7.923 -18.683) 21.786 51.282 ( 39.078 -39.078 23.851) 60.192 ======================= Grid point 131 (63/120) ======================= q-point: (-0.33 -0.10 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 15.511 -1.128 -8.788) 17.863 2.556 ( -1.685 1.496 -4.433) 4.973 2.727 ( 2.045 0.521 -4.253) 4.748 3.057 ( -7.144 6.136 1.672) 9.565 3.452 ( 2.004 -1.845 2.690) 3.828 3.509 ( -2.217 -4.075 4.757) 6.644 3.677 ( -0.543 -8.777 -2.206) 9.067 3.719 ( 0.574 -11.972 2.248) 12.195 4.154 ( 10.741 11.903 -3.933) 16.508 4.382 ( -5.000 7.646 2.472) 9.465 4.870 ( 5.700 4.662 -3.912) 8.339 4.913 ( 3.500 -0.874 -1.075) 3.764 4.929 ( -0.515 -1.782 -4.031) 4.437 5.099 ( -8.267 2.910 1.072) 8.830 5.640 ( -6.944 -3.611 -4.377) 8.967 5.751 ( -0.645 -7.530 13.063) 15.091 18.755 ( 2.545 0.896 0.592) 2.762 18.795 ( -2.556 0.417 -0.336) 2.611 35.758 ( 4.091 -4.454 0.627) 6.080 35.828 ( -3.815 -4.408 -0.307) 5.838 36.503 ( -0.107 -1.341 -13.429) 13.496 36.785 ( -1.065 -0.830 12.071) 12.147 51.447 ( 14.736 2.598 -40.704) 43.367 52.707 ( -11.834 6.559 53.698) 55.376 ======================= Grid point 132 (64/120) ======================= q-point: ( 0.67 -0.10 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -6.792 3.018 2.316) 7.785 2.498 ( 7.995 -0.046 -0.571) 8.015 2.913 ( 8.251 -0.161 -15.663) 17.704 3.017 ( -8.137 5.638 7.450) 12.389 3.374 ( -1.536 -4.096 -0.436) 4.396 3.436 ( 1.369 -3.435 2.370) 4.392 3.464 ( -0.400 -7.490 -1.279) 7.609 3.549 ( 4.044 -8.055 2.740) 9.420 4.431 ( -6.404 8.013 2.086) 10.467 4.570 ( 4.616 10.088 3.231) 11.555 4.718 ( -7.090 -0.317 -8.531) 11.097 5.016 ( -2.165 3.180 -1.049) 3.987 5.058 ( 7.627 -5.715 3.255) 10.072 5.108 ( 3.456 5.084 -0.142) 6.149 5.428 ( -6.577 -3.230 -2.932) 7.892 5.642 ( 5.013 -8.215 5.727) 11.199 18.760 ( -1.935 0.888 -0.639) 2.222 18.810 ( 1.583 0.034 0.654) 1.713 35.664 ( -2.634 -3.122 -0.829) 4.168 35.747 ( 3.964 -4.453 0.531) 5.985 36.494 ( 0.889 -0.826 -13.557) 13.611 36.755 ( -0.316 -0.551 12.062) 12.078 51.690 ( 7.273 -0.647 -48.535) 49.081 52.550 ( -15.522 9.094 51.127) 54.200 ======================= Grid point 138 (65/120) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -0.000 21.340 -0.000) 21.340 1.180 ( -0.000 28.283 -0.000) 28.283 1.781 ( -0.000 42.624 -0.000) 42.624 2.998 ( 0.000 -2.122 0.000) 2.122 3.049 ( 0.000 -0.494 0.000) 0.494 3.502 ( -0.000 3.602 -0.000) 3.602 4.071 ( -0.000 0.845 -0.000) 0.845 4.295 ( 0.000 -4.584 0.000) 4.584 4.361 ( -0.000 0.268 -0.000) 0.268 4.405 ( -0.000 0.888 -0.000) 0.888 4.434 ( -0.000 2.460 -0.000) 2.460 4.585 ( 0.000 -3.109 0.000) 3.109 4.603 ( 0.000 -6.639 0.000) 6.639 5.200 ( 0.000 -5.620 0.000) 5.620 5.931 ( 0.000 -2.839 0.000) 2.839 6.765 ( 0.000 -6.498 0.000) 6.498 18.673 ( -0.000 1.846 -0.000) 1.846 18.853 ( 0.000 -1.848 0.000) 1.848 35.723 ( -0.000 4.532 -0.000) 4.532 35.826 ( -0.000 1.481 -0.000) 1.481 36.206 ( 0.000 -3.277 0.000) 3.277 37.281 ( 0.000 -1.598 0.000) 1.598 49.920 ( -0.000 8.022 -0.000) 8.022 56.944 ( 0.000 -35.117 0.000) 35.117 ======================= Grid point 139 (66/120) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 5.456 18.997 -0.000) 19.765 1.538 ( -11.076 27.612 -0.000) 29.750 2.867 ( 24.643 32.389 -0.000) 40.698 2.915 ( -2.804 -1.850 -0.000) 3.360 3.045 ( 0.899 -2.927 0.000) 3.062 3.546 ( -3.475 3.034 -0.000) 4.613 3.933 ( -11.375 0.794 -0.000) 11.403 4.223 ( 3.517 -5.003 0.000) 6.116 4.237 ( -8.577 -6.416 -0.000) 10.711 4.353 ( -5.874 -3.020 -0.000) 6.605 4.465 ( -2.106 0.221 -0.000) 2.117 4.533 ( 1.228 -0.422 0.000) 1.298 4.616 ( 8.603 2.930 0.000) 9.089 5.177 ( 7.258 -5.667 0.000) 9.208 5.854 ( -0.674 -4.178 0.000) 4.232 6.573 ( -4.813 -8.086 0.000) 9.410 18.722 ( 0.598 2.274 -0.000) 2.351 18.829 ( 1.507 -2.664 0.000) 3.060 35.777 ( -3.124 4.329 -0.000) 5.338 35.864 ( 0.341 1.863 -0.000) 1.894 36.079 ( -4.549 -5.191 0.000) 6.902 37.239 ( -0.562 -1.894 0.000) 1.976 50.029 ( -7.115 10.579 -0.000) 12.749 56.126 ( -0.799 -45.589 0.000) 45.596 ======================= Grid point 140 (67/120) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 5.210 14.948 -0.000) 15.830 1.905 ( -3.059 23.365 -0.000) 23.565 2.837 ( -2.283 -0.795 -0.000) 2.417 2.952 ( -2.480 -4.169 0.000) 4.851 3.476 ( -5.168 -0.620 -0.000) 5.205 3.581 ( -2.614 -2.976 0.000) 3.961 3.753 ( -12.698 1.578 -0.000) 12.795 4.114 ( 16.619 13.902 0.000) 21.667 4.240 ( 5.730 -3.814 0.000) 6.883 4.248 ( -4.604 0.947 -0.000) 4.700 4.391 ( -0.188 -3.120 0.000) 3.125 4.601 ( 0.014 4.157 -0.000) 4.158 4.820 ( 5.545 3.227 0.000) 6.416 5.218 ( 7.344 -5.442 0.000) 9.141 5.749 ( -1.034 -4.357 0.000) 4.478 6.266 ( -10.299 -7.814 -0.000) 12.927 18.763 ( 0.314 -0.353 0.000) 0.472 18.812 ( 1.289 -0.554 0.000) 1.404 35.774 ( -4.065 2.065 -0.000) 4.560 35.849 ( -6.882 -4.819 -0.000) 8.401 35.906 ( 0.150 1.719 -0.000) 1.726 37.192 ( -0.586 -1.574 0.000) 1.679 50.068 ( -10.266 11.103 -0.000) 15.122 55.233 ( 3.249 -44.361 0.000) 44.480 ======================= Grid point 141 (68/120) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 0.408 8.002 -0.000) 8.013 2.263 ( -1.672 14.379 -0.000) 14.476 2.796 ( -1.463 0.352 -0.000) 1.505 2.841 ( -2.475 -0.883 -0.000) 2.628 3.366 ( -2.501 -1.440 -0.000) 2.886 3.371 ( -3.554 -2.963 -0.000) 4.627 3.467 ( -12.338 0.082 -0.000) 12.339 4.204 ( -4.880 3.923 -0.000) 6.261 4.252 ( 2.423 -2.838 0.000) 3.731 4.368 ( 4.459 -4.194 0.000) 6.122 4.666 ( -2.092 4.053 -0.000) 4.561 4.820 ( 19.730 6.977 0.000) 20.927 4.957 ( 4.721 2.456 0.000) 5.321 5.214 ( 4.392 -8.768 0.000) 9.807 5.666 ( 0.088 -2.379 0.000) 2.380 5.905 ( -14.583 -0.794 -0.000) 14.605 18.737 ( 0.661 -1.856 0.000) 1.970 18.844 ( 0.361 0.859 -0.000) 0.931 35.631 ( -3.242 -2.913 -0.000) 4.358 35.768 ( -4.358 3.521 -0.000) 5.603 35.932 ( -0.441 1.160 -0.000) 1.241 37.161 ( -0.057 -0.794 0.000) 0.796 50.074 ( -11.304 11.279 -0.000) 15.968 54.641 ( 15.875 -32.413 0.000) 36.092 ======================= Grid point 147 (69/120) ======================= q-point: (-0.45 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 0.000 -12.498 -9.309) 15.584 2.366 ( 0.000 -13.982 -11.346) 18.006 2.911 ( -0.000 8.790 0.322) 8.796 2.933 ( -0.000 9.734 4.741) 10.827 3.427 ( 0.000 -3.333 1.638) 3.713 3.680 ( 0.000 1.091 -8.808) 8.875 3.834 ( 0.000 -2.827 -8.174) 8.649 3.883 ( 0.000 -3.195 3.074) 4.434 4.036 ( 0.000 -2.999 3.457) 4.576 4.059 ( 0.000 -2.573 3.104) 4.031 4.523 ( 0.000 -12.057 11.055) 16.358 4.712 ( 0.000 -4.747 -0.958) 4.843 4.931 ( -0.000 9.215 2.915) 9.666 5.369 ( 0.000 -4.763 -1.035) 4.874 5.870 ( -0.000 22.117 7.781) 23.446 6.003 ( -0.000 4.459 -9.088) 10.123 18.671 ( 0.000 -2.412 0.368) 2.440 18.845 ( -0.000 2.433 -0.625) 2.512 35.786 ( 0.000 -5.263 0.563) 5.293 35.857 ( 0.000 -4.217 1.259) 4.400 36.548 ( -0.000 1.037 13.607) 13.647 36.817 ( 0.000 1.454 -9.835) 9.942 51.600 ( 0.000 -9.579 29.983) 31.476 51.644 ( 0.000 -28.124 -30.160) 41.239 ======================= Grid point 148 (70/120) ======================= q-point: (-0.45 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -2.507 -10.042 -15.702) 18.806 2.274 ( 11.120 -13.066 -12.227) 21.068 2.981 ( -4.179 6.206 1.094) 7.561 3.194 ( 6.391 4.775 -1.883) 8.197 3.391 ( 0.295 0.655 1.663) 1.811 3.596 ( -10.732 1.427 3.468) 11.368 3.699 ( 1.229 -4.862 -19.086) 19.734 3.783 ( -7.156 -2.998 3.550) 8.533 3.941 ( 3.421 -0.684 2.408) 4.239 4.240 ( 12.582 -2.811 5.284) 13.933 4.346 ( 3.238 -8.401 9.824) 13.325 4.587 ( 1.648 -8.559 1.347) 8.820 5.123 ( 1.447 6.792 1.696) 7.149 5.275 ( -2.613 -2.077 0.917) 3.461 6.062 ( -2.714 4.251 -8.057) 9.505 6.205 ( -10.063 19.824 7.147) 23.352 18.638 ( 0.692 -1.571 0.341) 1.751 18.885 ( -0.249 1.503 -0.519) 1.610 35.641 ( -2.070 -3.867 0.904) 4.478 35.807 ( 3.785 -4.933 1.234) 6.339 36.564 ( -0.478 0.953 13.527) 13.569 36.838 ( -1.287 1.856 -8.625) 8.915 51.212 ( 9.565 -22.585 -24.498) 34.666 51.400 ( 11.051 -18.320 20.902) 29.910 ======================= Grid point 154 (71/120) ======================= q-point: ( 0.55 -0.12 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( -9.473 9.473 10.337) 16.922 2.570 ( -7.345 7.345 17.385) 20.252 2.745 ( 5.302 -5.302 -5.058) 9.045 3.248 ( -1.738 1.738 8.261) 8.619 3.381 ( 4.275 -4.275 -14.603) 15.805 3.459 ( 0.184 -0.184 -2.019) 2.035 3.553 ( 6.412 -6.412 -1.370) 9.171 3.607 ( 4.655 -4.655 0.859) 6.639 4.169 ( -12.423 12.423 4.014) 18.021 4.521 ( -1.985 1.985 1.209) 3.056 4.745 ( -3.060 3.060 -2.586) 5.041 4.899 ( -5.623 5.623 -0.834) 7.996 4.998 ( 5.475 -5.475 13.514) 15.575 5.225 ( 0.106 -0.106 -2.983) 2.986 5.668 ( 7.763 -7.763 -14.596) 18.263 5.674 ( 5.409 -5.409 2.143) 7.944 18.738 ( -1.754 1.754 -0.698) 2.577 18.828 ( 1.111 -1.111 0.188) 1.582 35.656 ( 0.095 -0.095 -0.783) 0.795 35.820 ( 4.070 -4.070 0.244) 5.761 36.489 ( 0.982 -0.982 13.446) 13.518 36.789 ( 1.095 -1.095 -12.156) 12.255 51.306 ( -10.006 10.006 41.686) 44.023 52.895 ( -0.338 0.338 -58.987) 58.989 ======================= Grid point 168 (72/120) ======================= q-point: ( 0.42 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( -0.000 10.849 11.292) 15.659 2.636 ( -0.000 15.246 3.191) 15.577 2.780 ( 0.000 -8.555 -6.275) 10.610 2.786 ( 0.000 -2.233 -3.434) 4.096 3.511 ( 0.000 -1.833 -1.056) 2.115 3.631 ( -0.000 2.061 -0.881) 2.241 3.831 ( -0.000 3.378 0.704) 3.451 3.977 ( 0.000 -2.434 2.989) 3.855 4.107 ( 0.000 -6.006 0.325) 6.015 4.236 ( 0.000 -0.425 -12.628) 12.635 4.507 ( 0.000 -10.132 11.876) 15.611 4.699 ( -0.000 4.679 4.768) 6.680 4.832 ( 0.000 -4.366 -1.909) 4.765 5.256 ( -0.000 12.036 13.400) 18.012 5.558 ( 0.000 -1.005 -6.530) 6.607 6.157 ( 0.000 -0.087 -9.898) 9.898 18.715 ( 0.000 -2.750 0.399) 2.779 18.806 ( -0.000 2.867 -0.612) 2.932 35.874 ( 0.000 -4.057 0.016) 4.057 35.890 ( 0.000 -1.169 0.670) 1.347 36.260 ( -0.000 0.059 12.131) 12.131 37.001 ( 0.000 -0.696 -7.928) 7.958 51.048 ( -0.000 8.364 21.484) 23.055 53.010 ( 0.000 -36.640 -38.809) 53.372 ======================= Grid point 169 (73/120) ======================= q-point: (-0.58 -0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( -4.099 -4.120 -5.169) 7.778 2.665 ( 5.214 -5.275 -5.021) 8.956 2.797 ( -1.962 5.699 -0.147) 6.029 2.916 ( -0.145 13.097 5.613) 14.249 3.386 ( -1.923 -3.686 -0.046) 4.158 3.606 ( -4.276 -4.930 -0.744) 6.568 3.737 ( -9.182 -2.923 5.488) 11.089 3.914 ( 2.181 -3.601 -1.032) 4.335 4.174 ( 11.341 -1.327 1.098) 11.471 4.243 ( 2.745 -0.337 -10.384) 10.746 4.318 ( 1.847 -8.036 5.881) 10.128 4.731 ( 1.467 -6.377 -0.024) 6.544 4.920 ( 4.429 7.326 2.930) 9.048 5.285 ( -2.499 -2.419 6.321) 7.215 5.710 ( -5.423 16.305 1.263) 17.229 6.149 ( -4.179 3.494 -7.752) 9.474 18.670 ( 0.565 -2.297 0.334) 2.389 18.858 ( 0.006 2.238 -0.521) 2.298 35.716 ( -3.964 -5.329 0.718) 6.680 35.864 ( 1.481 -2.831 0.702) 3.272 36.272 ( -0.358 1.141 11.944) 12.004 36.989 ( -0.517 0.040 -7.225) 7.244 51.126 ( -1.420 2.331 18.150) 18.354 52.367 ( 11.074 -37.036 -28.687) 48.138 ======================= Grid point 170 (74/120) ======================= q-point: (-0.58 -0.13 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( 2.104 -2.104 -11.380) 11.763 2.672 ( 7.818 -7.818 -6.515) 12.833 2.849 ( -5.351 5.351 1.886) 7.799 3.100 ( -10.395 10.395 9.961) 17.757 3.362 ( 0.180 -0.180 -0.753) 0.795 3.436 ( 3.453 -3.453 -1.734) 5.182 3.552 ( -1.495 1.495 7.490) 7.783 3.918 ( 0.065 -0.065 -2.766) 2.767 4.215 ( 5.643 -5.643 8.599) 11.731 4.233 ( 3.355 -3.355 -12.592) 13.456 4.414 ( 7.140 -7.140 -1.853) 10.266 4.629 ( 5.992 -5.992 1.144) 8.551 5.099 ( -0.759 0.759 4.475) 4.602 5.183 ( -1.745 1.745 1.229) 2.757 5.829 ( -13.054 13.054 4.534) 19.009 6.139 ( -5.537 5.537 -6.768) 10.350 18.652 ( 1.390 -1.390 0.332) 1.993 18.882 ( -0.986 0.986 -0.430) 1.460 35.609 ( 0.651 -0.651 0.769) 1.199 35.849 ( 2.350 -2.350 0.739) 3.405 36.281 ( -0.867 0.867 11.830) 11.893 36.984 ( -0.545 0.545 -6.981) 7.024 51.129 ( -0.478 0.478 16.583) 16.597 52.094 ( 25.785 -25.785 -25.654) 44.586 ======================= Grid point 177 (75/120) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 0.000 0.000 -21.366) 21.366 0.912 ( 0.000 0.000 -21.366) 21.366 1.881 ( 0.000 0.000 -43.239) 43.239 3.079 ( 0.000 0.000 -1.573) 1.573 3.079 ( 0.000 0.000 -1.573) 1.573 3.440 ( 0.000 0.000 -0.098) 0.098 3.977 ( -0.000 -0.000 2.803) 2.803 3.977 ( -0.000 -0.000 2.803) 2.803 4.281 ( -0.000 -0.000 4.977) 4.977 4.281 ( -0.000 -0.000 4.977) 4.977 4.337 ( -0.000 -0.000 1.000) 1.000 4.398 ( -0.000 -0.000 2.968) 2.968 5.318 ( -0.000 -0.000 0.473) 0.473 5.318 ( -0.000 -0.000 0.473) 0.473 5.954 ( 0.000 0.000 -0.779) 0.779 7.161 ( -0.000 -0.000 5.645) 5.645 18.625 ( -0.000 -0.000 0.456) 0.456 18.899 ( 0.000 0.000 -0.383) 0.383 35.605 ( -0.000 -0.000 0.602) 0.602 35.605 ( -0.000 -0.000 0.602) 0.602 36.653 ( 0.000 0.000 -4.904) 4.904 37.106 ( -0.000 -0.000 9.558) 9.558 50.016 ( 0.000 0.000 -11.528) 11.528 50.016 ( 0.000 0.000 -11.528) 11.528 ======================= Grid point 180 (76/120) ======================= q-point: (-0.14 -0.14 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 11.844 11.844 -8.765) 18.905 2.178 ( 7.999 7.999 -19.087) 22.188 2.852 ( -4.609 -4.609 4.909) 8.160 3.054 ( 0.557 0.557 -9.432) 9.465 3.475 ( -0.670 -0.670 -0.551) 1.096 3.541 ( -5.418 -5.418 0.667) 7.692 3.605 ( -3.144 -3.144 0.373) 4.462 3.709 ( -4.369 -4.369 13.655) 14.988 4.120 ( 15.630 15.630 -0.759) 22.117 4.516 ( 1.214 1.214 0.146) 1.723 4.706 ( 2.329 2.329 -5.296) 6.236 4.717 ( -4.843 -4.843 -12.502) 14.256 4.905 ( 4.557 4.557 -0.998) 6.522 5.288 ( 0.423 0.423 2.878) 2.939 5.685 ( -3.969 -3.969 2.749) 6.250 5.954 ( -9.417 -9.417 12.302) 18.130 18.752 ( 1.620 1.620 0.563) 2.359 18.829 ( -1.133 -1.133 0.283) 1.628 35.670 ( -0.136 -0.136 0.544) 0.577 35.815 ( -4.477 -4.477 -0.129) 6.333 36.212 ( -1.133 -1.133 -12.456) 12.559 37.012 ( -1.118 -1.118 8.887) 9.027 50.528 ( 4.610 4.610 -31.655) 32.319 54.175 ( -4.589 -4.589 60.612) 60.958 ======================= Grid point 181 (77/120) ======================= q-point: (-0.14 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 7.414 7.414 -5.562) 11.870 2.425 ( 3.795 3.795 -17.240) 18.056 2.702 ( -2.278 -2.278 5.296) 6.198 3.073 ( 0.356 0.356 -11.732) 11.743 3.297 ( -5.402 -5.402 -0.403) 7.650 3.363 ( -3.742 -3.742 0.792) 5.351 3.445 ( -1.490 -1.490 -2.320) 3.135 3.607 ( -1.042 -1.042 15.979) 16.047 4.522 ( -0.738 -0.738 -8.459) 8.523 4.571 ( 0.211 0.211 -0.294) 0.419 4.781 ( 1.218 1.218 -6.062) 6.302 4.826 ( 13.110 13.110 6.270) 19.571 5.039 ( 1.988 1.988 -3.234) 4.286 5.310 ( 0.516 0.516 3.239) 3.320 5.546 ( -2.454 -2.454 5.689) 6.664 5.567 ( -9.574 -9.574 6.256) 14.916 18.774 ( -0.400 -0.400 -0.555) 0.792 18.817 ( 0.504 0.504 0.994) 1.224 35.642 ( -2.967 -2.967 -0.680) 4.250 35.659 ( -0.236 -0.236 0.475) 0.581 36.201 ( 0.073 0.073 -12.076) 12.076 36.978 ( -0.475 -0.475 8.883) 8.908 50.655 ( 1.679 1.679 -37.775) 37.849 53.949 ( -4.250 -4.250 50.445) 50.802 ======================= Grid point 186 (78/120) ======================= q-point: ( 0.29 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -0.000 17.413 11.930) 21.108 2.204 ( -0.000 20.983 3.286) 21.239 2.890 ( 0.000 -2.292 -1.248) 2.610 2.967 ( 0.000 -3.608 -1.312) 3.839 3.236 ( -0.000 24.745 3.033) 24.931 3.636 ( -0.000 2.803 -2.294) 3.622 3.964 ( 0.000 -8.078 -5.102) 9.554 4.000 ( 0.000 -4.115 0.586) 4.156 4.234 ( 0.000 -5.581 -1.075) 5.684 4.407 ( -0.000 3.843 -7.912) 8.796 4.438 ( 0.000 -4.241 6.288) 7.584 4.565 ( 0.000 -3.740 8.361) 9.159 4.780 ( -0.000 9.753 9.730) 13.776 4.963 ( 0.000 -5.225 -1.059) 5.331 5.735 ( 0.000 -4.842 -3.249) 5.831 6.403 ( 0.000 -5.940 -6.819) 9.043 18.761 ( -0.000 2.837 -0.542) 2.889 18.762 ( 0.000 -2.744 0.279) 2.758 35.874 ( -0.000 1.923 0.116) 1.926 35.914 ( -0.000 0.735 0.590) 0.943 36.088 ( 0.000 -4.252 6.507) 7.773 37.159 ( 0.000 -1.812 -4.427) 4.784 50.472 ( -0.000 13.117 11.335) 17.336 54.650 ( 0.000 -44.046 -39.664) 59.273 ======================= Grid point 187 (79/120) ======================= q-point: ( 0.29 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 0.566 14.534 8.875) 17.039 2.497 ( -6.891 18.816 2.958) 20.255 2.842 ( -0.708 -2.131 -3.202) 3.911 2.877 ( -0.477 -3.986 -1.542) 4.300 3.502 ( -3.531 -3.794 -2.326) 5.681 3.665 ( -5.640 0.098 4.116) 6.983 3.809 ( 0.232 -7.619 -5.696) 9.516 4.010 ( 6.402 0.184 -0.716) 6.444 4.074 ( 4.428 0.476 2.985) 5.362 4.308 ( -0.940 -5.337 3.672) 6.546 4.440 ( -2.526 3.004 -3.725) 5.411 4.674 ( 4.427 5.547 0.526) 7.117 4.913 ( 3.095 -4.791 2.959) 6.426 4.991 ( 1.969 7.569 6.770) 10.344 5.657 ( -1.136 -1.586 -3.773) 4.247 6.268 ( -5.496 -1.854 -5.347) 7.889 18.713 ( 0.533 -2.728 0.236) 2.790 18.821 ( 0.361 2.556 -0.424) 2.616 35.813 ( -4.433 -4.997 0.123) 6.681 35.888 ( -0.997 -0.310 -0.296) 1.085 36.041 ( -0.563 0.804 7.817) 7.879 37.124 ( -0.242 -1.323 -4.131) 4.345 50.646 ( -7.117 12.230 11.409) 18.177 53.801 ( 9.562 -48.783 -25.290) 55.775 ======================= Grid point 188 (80/120) ======================= q-point: ( 0.29 -0.15 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( -2.462 6.628 4.102) 8.174 2.700 ( -7.277 14.143 3.682) 16.326 2.803 ( -0.346 1.424 -5.488) 5.680 2.831 ( 0.270 -1.757 0.341) 1.810 3.361 ( -0.213 -2.204 1.102) 2.473 3.443 ( -6.042 -3.559 4.589) 8.380 3.596 ( -4.168 -6.660 -1.681) 8.034 4.023 ( 2.777 -1.037 -6.210) 6.881 4.190 ( 2.182 -5.767 4.236) 7.480 4.394 ( 7.940 -1.983 0.785) 8.221 4.543 ( 7.905 4.543 -5.355) 10.573 4.784 ( 3.547 -8.329 -0.115) 9.053 4.892 ( -1.124 5.034 6.070) 7.965 5.117 ( -0.427 3.170 2.398) 3.998 5.632 ( -3.271 3.129 -1.901) 4.909 6.143 ( -8.643 4.410 -3.786) 10.415 18.680 ( 1.057 -2.074 0.227) 2.339 18.865 ( -0.294 1.586 -0.312) 1.643 35.635 ( -2.687 -3.275 0.440) 4.259 35.865 ( -0.728 -0.074 -0.029) 0.733 36.054 ( -0.794 1.339 7.297) 7.462 37.102 ( -0.040 -0.577 -3.998) 4.040 50.701 ( -10.095 11.217 11.417) 18.923 53.233 ( 23.878 -39.891 -19.249) 50.319 ======================= Grid point 195 (81/120) ======================= q-point: (-0.27 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.000 -11.171 -18.491) 21.603 1.485 ( 0.000 -12.512 -18.060) 21.970 2.810 ( 0.000 -5.242 -37.254) 37.621 3.105 ( -0.000 1.093 -2.569) 2.792 3.120 ( 0.000 -0.021 -1.963) 1.963 3.429 ( -0.000 0.725 0.821) 1.095 3.926 ( 0.000 -1.190 3.769) 3.953 3.955 ( 0.000 -3.641 4.220) 5.573 4.093 ( -0.000 4.034 6.531) 7.676 4.102 ( -0.000 2.285 8.235) 8.546 4.351 ( 0.000 -6.912 8.285) 10.790 4.426 ( 0.000 -9.001 1.880) 9.195 5.263 ( -0.000 4.341 0.826) 4.419 5.299 ( -0.000 0.590 0.120) 0.602 6.000 ( -0.000 2.082 -5.497) 5.878 6.840 ( -0.000 16.073 6.925) 17.501 18.619 ( 0.000 -0.547 0.432) 0.697 18.900 ( -0.000 0.904 -0.559) 1.063 35.620 ( 0.000 -2.947 0.776) 3.047 35.655 ( 0.000 -5.848 1.398) 6.013 36.737 ( -0.000 3.089 -7.340) 7.964 36.864 ( -0.000 0.601 12.654) 12.668 50.393 ( 0.000 -9.776 -16.388) 19.082 50.833 ( 0.000 -47.980 7.817) 48.613 ======================= Grid point 199 (82/120) ======================= q-point: (-0.27 -0.16 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 12.386 4.566 -8.027) 15.450 2.584 ( -7.900 1.211 2.974) 8.527 2.749 ( 7.866 1.642 -13.607) 15.802 3.173 ( -7.300 5.510 2.961) 9.613 3.382 ( 2.460 -5.213 5.300) 7.831 3.430 ( -3.052 -5.170 0.436) 6.019 3.495 ( 0.562 -9.663 1.562) 9.805 3.516 ( -3.580 -5.790 -0.551) 6.829 4.412 ( 10.993 13.075 0.440) 17.088 4.519 ( -2.355 5.870 -0.929) 6.392 4.848 ( 7.766 -2.283 1.396) 8.214 4.865 ( -7.578 -3.839 -11.800) 14.540 5.003 ( 4.903 5.618 -0.419) 7.468 5.174 ( -5.270 4.101 4.022) 7.795 5.557 ( -6.389 -4.750 -1.444) 8.091 5.587 ( -0.164 -8.753 10.010) 13.298 18.773 ( 1.762 0.924 0.520) 2.057 18.799 ( -1.692 -0.033 -0.219) 1.706 35.681 ( 2.514 -3.094 0.718) 4.050 35.735 ( -4.282 -4.695 -0.620) 6.384 36.482 ( 0.241 -0.681 -13.593) 13.612 36.768 ( -0.920 -0.788 12.158) 12.219 51.512 ( 10.364 3.827 -46.562) 47.854 52.802 ( -9.424 2.643 56.287) 57.131 ======================= Grid point 200 (83/120) ======================= q-point: (-0.27 -0.16 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 0.091 -0.091 -5.020) 5.021 2.509 ( -2.611 2.611 5.300) 6.459 2.876 ( 3.491 -3.491 -17.173) 17.869 3.124 ( -5.197 5.197 10.230) 12.596 3.296 ( 1.651 -1.651 -3.812) 4.470 3.339 ( 3.220 -3.220 0.422) 4.574 3.403 ( 3.551 -3.551 1.318) 5.192 3.447 ( 1.411 -1.411 2.387) 3.111 4.558 ( -4.611 4.611 -1.812) 6.768 4.700 ( -1.267 1.267 -9.185) 9.358 4.728 ( -2.460 2.460 8.975) 9.626 4.908 ( 6.097 -6.097 1.600) 8.770 5.125 ( -3.674 3.674 -2.564) 5.794 5.177 ( -2.544 2.544 1.050) 3.748 5.399 ( -1.024 1.024 1.862) 2.359 5.488 ( 6.647 -6.647 3.017) 9.873 18.777 ( -0.770 0.770 -0.751) 1.323 18.806 ( 0.399 -0.399 0.842) 1.013 35.630 ( 0.190 -0.190 -0.831) 0.873 35.673 ( 2.772 -2.772 0.672) 3.977 36.481 ( 0.503 -0.503 -13.579) 13.598 36.750 ( -0.016 0.016 12.184) 12.184 51.656 ( 2.719 -2.719 -51.202) 51.346 52.709 ( -6.775 6.775 54.899) 55.728 ======================= Grid point 206 (84/120) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -0.000 20.457 -0.000) 20.457 1.707 ( -0.000 25.277 -0.000) 25.277 2.567 ( -0.000 36.952 -0.000) 36.952 2.951 ( 0.000 -2.545 0.000) 2.545 3.026 ( 0.000 -1.781 0.000) 1.781 3.585 ( -0.000 4.449 -0.000) 4.449 4.066 ( 0.000 -1.734 0.000) 1.734 4.185 ( 0.000 -6.551 0.000) 6.551 4.361 ( 0.000 -1.760 0.000) 1.760 4.449 ( -0.000 3.964 -0.000) 3.964 4.459 ( 0.000 -6.405 0.000) 6.405 4.497 ( -0.000 4.074 -0.000) 4.074 4.510 ( 0.000 -4.535 0.000) 4.535 5.084 ( 0.000 -5.869 0.000) 5.869 5.860 ( 0.000 -4.274 0.000) 4.274 6.621 ( 0.000 -7.809 0.000) 7.809 18.716 ( -0.000 2.451 -0.000) 2.451 18.810 ( 0.000 -2.457 0.000) 2.457 35.812 ( -0.000 4.159 -0.000) 4.159 35.861 ( -0.000 1.995 -0.000) 1.995 36.127 ( 0.000 -4.722 0.000) 4.722 37.245 ( 0.000 -1.992 0.000) 1.992 50.111 ( -0.000 11.266 -0.000) 11.266 56.121 ( 0.000 -47.983 0.000) 47.983 ======================= Grid point 207 (85/120) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 3.057 18.021 -0.000) 18.279 2.043 ( -9.508 23.686 -0.000) 25.523 2.881 ( -1.961 -1.554 -0.000) 2.502 2.980 ( -0.437 -3.539 0.000) 3.565 3.409 ( 16.233 20.603 -0.000) 26.230 3.591 ( -5.938 1.266 -0.000) 6.072 3.925 ( -5.758 -0.882 -0.000) 5.825 4.098 ( -9.479 -7.429 -0.000) 12.043 4.115 ( 6.214 -5.838 0.000) 8.526 4.343 ( -5.452 2.459 -0.000) 5.981 4.402 ( -0.574 -5.111 0.000) 5.143 4.599 ( 0.162 5.501 -0.000) 5.503 4.691 ( 7.469 4.920 0.000) 8.943 5.063 ( 7.565 -5.890 0.000) 9.587 5.766 ( -0.595 -4.434 0.000) 4.474 6.422 ( -5.433 -6.845 0.000) 8.739 18.758 ( 0.152 -0.488 0.000) 0.512 18.784 ( 1.349 0.108 0.000) 1.353 35.844 ( -2.762 1.935 -0.000) 3.373 35.904 ( 0.067 2.126 -0.000) 2.127 35.971 ( -4.935 -5.451 0.000) 7.353 37.202 ( -0.356 -1.885 0.000) 1.918 50.263 ( -8.404 13.022 -0.000) 15.498 55.147 ( 4.568 -53.190 0.000) 53.386 ======================= Grid point 208 (86/120) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 1.257 12.823 -0.000) 12.884 2.328 ( -5.456 19.471 -0.000) 20.221 2.828 ( -1.685 -0.204 -0.000) 1.697 2.887 ( -1.929 -2.176 0.000) 2.908 3.447 ( -5.795 -2.213 -0.000) 6.203 3.461 ( -5.385 -7.226 0.000) 9.012 3.722 ( -12.344 -3.863 -0.000) 12.934 4.161 ( 6.939 -4.076 0.000) 8.048 4.297 ( -0.738 4.154 -0.000) 4.219 4.304 ( 1.737 -5.581 0.000) 5.845 4.413 ( 16.065 12.870 0.000) 20.584 4.702 ( -1.540 5.844 -0.000) 6.043 4.876 ( 4.340 1.263 0.000) 4.520 5.101 ( 6.826 -5.288 0.000) 8.634 5.675 ( -0.962 -2.810 0.000) 2.970 6.160 ( -10.941 -2.299 -0.000) 11.180 18.724 ( 0.703 -2.577 0.000) 2.671 18.834 ( 0.516 1.794 -0.000) 1.866 35.715 ( -4.989 -5.048 0.000) 7.098 35.851 ( -3.718 1.899 -0.000) 4.175 35.940 ( -0.365 1.751 -0.000) 1.788 37.164 ( -0.190 -1.252 0.000) 1.266 50.314 ( -12.430 13.548 -0.000) 18.387 54.330 ( 15.152 -46.693 0.000) 49.090 ======================= Grid point 209 (87/120) ======================= q-point: ( 0.17 -0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( -4.870 4.870 -0.000) 6.887 2.495 ( -9.664 9.664 -0.000) 13.667 2.806 ( -0.580 0.580 -0.000) 0.820 2.853 ( -1.729 1.729 -0.000) 2.445 3.333 ( 1.020 -1.020 0.000) 1.442 3.352 ( -0.357 0.357 -0.000) 0.505 3.515 ( -4.446 4.446 -0.000) 6.287 4.195 ( 3.308 -3.308 0.000) 4.678 4.263 ( 6.007 -6.007 0.000) 8.495 4.309 ( -6.227 6.227 -0.000) 8.806 4.747 ( -4.059 4.059 -0.000) 5.741 4.842 ( 5.587 -5.587 0.000) 7.901 4.866 ( 10.504 -10.504 0.000) 14.855 5.110 ( 0.410 -0.410 0.000) 0.580 5.636 ( 0.479 -0.479 0.000) 0.677 5.997 ( -8.714 8.714 -0.000) 12.323 18.703 ( 1.555 -1.555 0.000) 2.199 18.859 ( -0.646 0.646 -0.000) 0.913 35.602 ( -0.027 0.027 -0.000) 0.038 35.833 ( -2.811 2.811 -0.000) 3.976 35.954 ( -1.070 1.070 -0.000) 1.513 37.149 ( 0.431 -0.431 0.000) 0.609 50.323 ( -13.597 13.597 -0.000) 19.230 54.006 ( 31.463 -31.463 0.000) 44.496 ======================= Grid point 216 (88/120) ======================= q-point: (-0.40 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 0.000 -12.488 -14.397) 19.058 2.090 ( 0.000 -13.600 -14.422) 19.823 3.053 ( -0.000 5.616 -1.630) 5.848 3.095 ( -0.000 6.082 1.489) 6.262 3.389 ( 0.000 -0.472 2.017) 2.071 3.641 ( 0.000 -3.545 -27.203) 27.433 3.814 ( 0.000 -2.381 6.630) 7.044 3.852 ( -0.000 3.300 4.510) 5.589 3.964 ( 0.000 -4.146 4.722) 6.284 3.991 ( 0.000 -4.219 4.693) 6.311 4.313 ( 0.000 -9.599 10.708) 14.381 4.573 ( 0.000 -9.247 1.526) 9.372 5.111 ( -0.000 8.475 1.642) 8.632 5.301 ( 0.000 -1.738 0.661) 1.860 6.089 ( -0.000 4.072 -8.431) 9.363 6.308 ( -0.000 21.193 7.773) 22.573 18.632 ( 0.000 -1.589 0.332) 1.623 18.887 ( -0.000 1.735 -0.634) 1.847 35.683 ( 0.000 -4.942 0.767) 5.001 35.748 ( 0.000 -6.408 1.545) 6.591 36.569 ( -0.000 0.995 13.607) 13.643 36.852 ( -0.000 1.882 -8.165) 8.379 51.122 ( 0.000 -23.823 -22.236) 32.589 51.275 ( 0.000 -22.156 15.307) 26.930 ======================= Grid point 217 (89/120) ======================= q-point: (-0.40 -0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 2.832 -2.832 -18.185) 18.621 2.029 ( 11.310 -11.310 -15.283) 22.123 3.075 ( -3.688 3.688 -0.028) 5.216 3.208 ( 2.405 -2.405 -3.769) 5.077 3.404 ( -0.525 0.525 0.617) 0.965 3.615 ( 2.937 -2.937 -31.259) 31.534 3.709 ( -8.671 8.671 11.081) 16.528 3.766 ( -1.900 1.900 5.793) 6.386 3.923 ( 1.827 -1.827 3.773) 4.572 4.152 ( 8.398 -8.398 7.054) 13.813 4.181 ( 5.994 -5.994 10.936) 13.836 4.436 ( 5.440 -5.440 1.839) 7.910 5.224 ( -2.884 2.884 0.845) 4.165 5.268 ( -1.211 1.211 0.894) 1.933 6.130 ( -2.455 2.455 -8.393) 9.083 6.531 ( -12.358 12.358 9.258) 19.778 18.616 ( 0.706 -0.706 0.375) 1.067 18.906 ( -0.687 0.687 -0.586) 1.135 35.593 ( 0.873 -0.873 0.848) 1.497 35.702 ( 5.282 -5.282 1.290) 7.581 36.579 ( -0.543 0.543 13.567) 13.589 36.871 ( -1.321 1.321 -7.234) 7.471 50.862 ( 12.178 -12.178 -19.290) 25.860 51.023 ( 17.309 -17.309 4.047) 24.810 ======================= Grid point 236 (90/120) ======================= q-point: (-0.52 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 0.000 -2.004 -2.060) 2.874 2.590 ( 0.000 -10.422 -9.829) 14.326 2.831 ( -0.000 7.660 3.078) 8.256 2.900 ( -0.000 11.395 0.629) 11.412 3.416 ( 0.000 -5.078 -0.785) 5.138 3.667 ( -0.000 1.817 2.396) 3.007 3.843 ( 0.000 -4.646 0.770) 4.709 3.914 ( 0.000 -3.904 5.043) 6.377 3.982 ( 0.000 -5.425 5.044) 7.408 4.235 ( 0.000 0.376 -19.042) 19.046 4.294 ( 0.000 -10.426 9.522) 14.120 4.722 ( 0.000 -7.336 -0.124) 7.337 4.871 ( -0.000 10.825 2.722) 11.162 5.310 ( 0.000 -2.438 5.932) 6.414 5.766 ( -0.000 18.007 2.694) 18.207 6.190 ( -0.000 3.125 -8.200) 8.775 18.664 ( 0.000 -2.332 0.318) 2.354 18.858 ( -0.000 2.429 -0.571) 2.496 35.775 ( 0.000 -5.604 0.413) 5.619 35.831 ( 0.000 -4.666 1.135) 4.802 36.275 ( -0.000 1.152 11.961) 12.016 36.995 ( 0.000 0.037 -6.961) 6.962 51.139 ( -0.000 0.758 15.312) 15.331 52.256 ( 0.000 -38.391 -27.104) 46.994 ======================= Grid point 237 (91/120) ======================= q-point: (-0.52 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( -2.490 -5.908 -13.276) 14.743 2.512 ( 8.138 -9.025 -10.236) 15.888 2.943 ( -4.537 7.246 2.677) 8.959 3.165 ( 4.122 11.345 3.724) 12.632 3.357 ( 0.092 0.832 0.981) 1.290 3.487 ( -9.435 -6.373 3.223) 11.833 3.649 ( -7.559 -4.869 7.507) 11.713 3.870 ( 4.915 -0.890 1.753) 5.293 4.104 ( 10.661 -5.905 2.734) 12.490 4.131 ( 3.474 -7.286 6.180) 10.166 4.276 ( 3.611 0.086 -18.427) 18.778 4.560 ( 1.755 -9.614 0.893) 9.814 5.085 ( 0.747 8.066 1.800) 8.298 5.246 ( -2.949 -0.922 1.640) 3.497 6.044 ( -8.067 16.187 8.279) 19.890 6.231 ( -3.402 4.395 -7.454) 9.298 18.632 ( 0.671 -1.563 0.299) 1.728 18.896 ( -0.395 1.536 -0.512) 1.667 35.624 ( -2.074 -3.823 0.761) 4.416 35.783 ( 4.047 -5.138 1.001) 6.617 36.294 ( -0.461 1.030 11.765) 11.819 36.995 ( -0.483 0.486 -6.215) 6.253 51.110 ( 1.781 -3.429 8.089) 8.964 51.698 ( 13.866 -29.796 -20.835) 38.913 ======================= Grid point 255 (92/120) ======================= q-point: ( 0.35 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( -0.000 15.628 9.342) 18.208 2.581 ( -0.000 17.346 1.895) 17.450 2.848 ( 0.000 -1.581 -2.115) 2.640 2.882 ( 0.000 -5.086 -3.338) 6.083 3.549 ( -0.000 4.157 -2.192) 4.699 3.668 ( 0.000 0.211 -2.558) 2.567 3.842 ( 0.000 -1.998 -1.496) 2.496 3.900 ( 0.000 -5.718 3.934) 6.940 4.063 ( 0.000 -10.841 4.342) 11.678 4.320 ( 0.000 -7.522 4.881) 8.967 4.495 ( -0.000 5.085 -11.816) 12.864 4.611 ( -0.000 7.796 3.366) 8.491 4.859 ( 0.000 -5.734 -0.568) 5.762 4.985 ( -0.000 10.378 11.972) 15.845 5.669 ( 0.000 -0.970 -3.663) 3.789 6.323 ( 0.000 -1.944 -5.562) 5.892 18.708 ( 0.000 -2.680 0.245) 2.691 18.817 ( -0.000 2.776 -0.424) 2.808 35.878 ( 0.000 -1.639 0.434) 1.695 35.879 ( 0.000 -4.436 -0.665) 4.486 36.046 ( -0.000 0.201 7.919) 7.922 37.127 ( 0.000 -1.387 -4.043) 4.275 50.720 ( -0.000 11.734 10.125) 15.498 53.703 ( 0.000 -50.641 -25.093) 56.517 ======================= Grid point 256 (93/120) ======================= q-point: ( 0.35 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 568 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( -1.876 9.246 4.615) 10.503 2.774 ( 0.494 -2.670 -4.891) 5.594 2.835 ( -1.717 5.950 -2.387) 6.637 2.843 ( -3.209 8.898 1.172) 9.531 3.394 ( -3.670 -5.697 -0.600) 6.803 3.598 ( -8.900 -6.406 4.614) 11.897 3.654 ( -1.706 -7.978 -1.010) 8.221 3.921 ( 6.547 -5.383 0.496) 8.490 4.093 ( 15.078 -1.644 4.140) 15.722 4.173 ( 1.849 -7.681 3.045) 8.467 4.556 ( -3.233 6.123 -11.793) 13.676 4.730 ( 1.247 -5.529 -0.036) 5.668 4.869 ( 2.864 7.349 1.433) 8.016 5.138 ( -1.309 5.520 7.100) 9.088 5.699 ( -2.931 6.158 0.265) 6.825 6.279 ( -4.904 2.744 -4.446) 7.165 18.664 ( 0.542 -2.252 0.207) 2.325 18.868 ( -0.056 2.186 -0.339) 2.213 35.705 ( -4.110 -5.493 0.377) 6.871 35.854 ( 1.844 -3.262 0.243) 3.755 36.066 ( -0.363 1.480 7.255) 7.413 37.104 ( -0.125 -0.737 -3.693) 3.768 50.861 ( -5.820 9.410 7.795) 13.534 52.859 ( 13.474 -45.851 -17.154) 50.775 ======================= Grid point 257 (94/120) ======================= q-point: (-0.65 -0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( -3.118 3.118 -1.678) 4.718 2.768 ( 3.323 -3.323 -2.718) 5.429 2.847 ( -3.379 3.379 -3.268) 5.790 2.971 ( -10.882 10.882 2.819) 15.645 3.369 ( -0.354 0.354 -0.211) 0.543 3.375 ( 0.779 -0.779 8.857) 8.925 3.471 ( 4.856 -4.856 -1.331) 6.996 3.971 ( 4.405 -4.405 -2.591) 6.747 4.076 ( 5.195 -5.195 4.432) 8.579 4.281 ( 10.662 -10.662 2.774) 15.331 4.611 ( 6.028 -6.028 0.562) 8.543 4.629 ( -3.998 3.998 -12.693) 13.895 5.005 ( -4.466 4.466 4.453) 7.728 5.162 ( -1.896 1.896 0.735) 2.780 5.741 ( -7.052 7.052 3.633) 10.615 6.254 ( -6.112 6.112 -3.923) 9.493 18.646 ( 1.352 -1.352 0.204) 1.922 18.890 ( -1.017 1.017 -0.289) 1.468 35.596 ( 0.632 -0.632 0.444) 0.998 35.838 ( 2.675 -2.675 0.294) 3.795 36.078 ( -1.011 1.011 7.086) 7.229 37.095 ( 0.140 -0.140 -3.582) 3.588 50.893 ( -8.009 8.009 6.777) 13.199 52.527 ( 31.037 -31.037 -14.778) 46.313 ======================= Grid point 264 (95/120) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 0.000 0.000 -20.548) 20.548 1.352 ( 0.000 0.000 -20.548) 20.548 2.757 ( 0.000 0.000 -40.267) 40.267 3.116 ( 0.000 0.000 -1.877) 1.877 3.116 ( 0.000 0.000 -1.877) 1.877 3.440 ( -0.000 -0.000 0.053) 0.053 3.909 ( -0.000 -0.000 3.708) 3.708 3.909 ( -0.000 -0.000 3.708) 3.708 4.154 ( -0.000 -0.000 7.037) 7.037 4.154 ( -0.000 -0.000 7.037) 7.037 4.258 ( -0.000 -0.000 10.658) 10.658 4.313 ( -0.000 -0.000 1.240) 1.240 5.307 ( -0.000 -0.000 0.598) 0.598 5.307 ( -0.000 -0.000 0.598) 0.598 6.021 ( 0.000 0.000 -5.665) 5.665 7.011 ( -0.000 -0.000 8.747) 8.747 18.614 ( -0.000 -0.000 0.537) 0.537 18.909 ( 0.000 0.000 -0.549) 0.549 35.590 ( -0.000 -0.000 0.781) 0.781 35.590 ( -0.000 -0.000 0.781) 0.781 36.770 ( 0.000 0.000 -6.063) 6.063 36.870 ( -0.000 -0.000 12.694) 12.694 50.295 ( 0.000 0.000 -14.731) 14.731 50.295 ( 0.000 0.000 -14.731) 14.731 ======================= Grid point 268 (96/120) ======================= q-point: (-0.21 -0.21 0.66) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 6.334 6.334 -6.826) 11.262 2.578 ( -2.424 -2.424 6.281) 7.155 2.799 ( 3.629 3.629 -17.774) 18.500 3.226 ( -4.115 -4.115 13.993) 15.155 3.296 ( 0.700 0.700 -7.014) 7.083 3.341 ( -2.544 -2.544 2.533) 4.400 3.354 ( -3.353 -3.353 -1.342) 4.928 3.458 ( -1.598 -1.598 1.656) 2.802 4.595 ( 1.248 1.248 -3.549) 3.963 4.628 ( 8.024 8.024 3.155) 11.778 4.791 ( -3.521 -3.521 -6.564) 8.240 4.831 ( 1.223 1.223 2.089) 2.713 5.101 ( 4.112 4.112 -2.580) 6.362 5.233 ( 0.373 0.373 3.980) 4.014 5.442 ( -3.888 -3.888 4.976) 7.416 5.462 ( -4.616 -4.616 1.352) 6.667 18.787 ( 0.076 0.076 -0.456) 0.469 18.798 ( 0.171 0.171 0.673) 0.715 35.647 ( -0.212 -0.212 0.717) 0.777 35.657 ( -2.864 -2.864 -0.781) 4.125 36.476 ( -0.004 -0.004 -13.601) 13.601 36.755 ( -0.488 -0.488 12.201) 12.221 51.589 ( 3.891 3.891 -50.442) 50.742 52.803 ( -2.523 -2.523 56.734) 56.846 ======================= Grid point 273 (97/120) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -0.000 19.125 -0.000) 19.125 2.169 ( -0.000 21.747 -0.000) 21.747 2.903 ( 0.000 -2.234 0.000) 2.234 2.981 ( 0.000 -2.804 0.000) 2.804 3.205 ( -0.000 27.102 -0.000) 27.102 3.664 ( -0.000 3.308 -0.000) 3.308 3.993 ( 0.000 -5.792 0.000) 5.792 4.040 ( 0.000 -8.067 0.000) 8.067 4.208 ( 0.000 -11.144 0.000) 11.144 4.408 ( 0.000 -5.856 0.000) 5.856 4.451 ( -0.000 3.466 -0.000) 3.466 4.566 ( -0.000 7.779 -0.000) 7.779 4.597 ( -0.000 6.104 -0.000) 6.104 4.975 ( 0.000 -5.337 0.000) 5.337 5.772 ( 0.000 -4.342 0.000) 4.342 6.475 ( 0.000 -6.579 0.000) 6.579 18.759 ( 0.000 -2.734 0.000) 2.734 18.767 ( -0.000 2.748 -0.000) 2.748 35.873 ( -0.000 1.757 -0.000) 1.757 35.903 ( -0.000 2.268 -0.000) 2.268 36.022 ( 0.000 -5.876 0.000) 5.876 37.205 ( 0.000 -1.990 0.000) 1.990 50.353 ( -0.000 13.174 -0.000) 13.174 55.095 ( 0.000 -55.653 0.000) 55.653 ======================= Grid point 274 (98/120) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 0.926 15.977 -0.000) 16.004 2.467 ( -7.695 19.611 -0.000) 21.066 2.857 ( -1.200 -0.723 -0.000) 1.401 2.912 ( -0.654 -3.244 0.000) 3.309 3.558 ( -3.421 -4.215 0.000) 5.428 3.587 ( -8.054 -1.698 -0.000) 8.231 3.900 ( -3.425 -8.318 0.000) 8.996 4.001 ( 8.761 -5.551 0.000) 10.371 4.018 ( 11.895 4.081 0.000) 12.575 4.285 ( 0.481 -6.653 0.000) 6.670 4.465 ( -7.415 10.186 -0.000) 12.599 4.726 ( -0.825 7.192 -0.000) 7.239 4.792 ( 4.041 3.195 0.000) 5.151 4.959 ( 6.964 -2.890 0.000) 7.540 5.697 ( -1.006 -2.149 0.000) 2.373 6.325 ( -5.724 -2.549 -0.000) 6.265 18.711 ( 0.540 -2.712 0.000) 2.766 18.825 ( 0.364 2.477 -0.000) 2.504 35.813 ( -4.602 -5.144 0.000) 6.902 35.901 ( -1.135 -1.656 0.000) 2.008 35.946 ( -0.208 2.134 -0.000) 2.144 37.168 ( -0.155 -1.531 0.000) 1.539 50.528 ( -8.436 13.568 -0.000) 15.977 54.078 ( 9.700 -54.661 0.000) 55.515 ======================= Grid point 275 (99/120) ======================= q-point: ( 0.22 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( -2.744 9.119 -0.000) 9.523 2.667 ( -8.318 15.135 -0.000) 17.270 2.818 ( -0.655 -1.001 0.000) 1.196 2.884 ( -0.947 2.028 -0.000) 2.238 3.333 ( -1.333 -5.458 0.000) 5.618 3.397 ( -4.566 -2.516 -0.000) 5.213 3.614 ( -4.869 -6.693 0.000) 8.277 4.084 ( 8.126 -3.724 0.000) 8.939 4.176 ( 2.505 -7.375 0.000) 7.788 4.356 ( 8.016 -0.100 0.000) 8.017 4.612 ( 3.106 8.378 -0.000) 8.935 4.786 ( 3.756 -8.932 0.000) 9.689 4.820 ( -3.250 5.969 -0.000) 6.796 5.093 ( 1.978 3.429 -0.000) 3.959 5.652 ( -1.911 0.630 -0.000) 2.012 6.183 ( -9.084 4.259 -0.000) 10.033 18.677 ( 1.044 -2.064 0.000) 2.313 18.868 ( -0.296 1.546 -0.000) 1.574 35.630 ( -2.705 -3.303 0.000) 4.269 35.868 ( -0.580 -0.350 -0.000) 0.677 35.973 ( -0.824 1.567 -0.000) 1.770 37.144 ( 0.138 -0.784 0.000) 0.796 50.584 ( -12.309 13.461 -0.000) 18.241 53.440 ( 25.321 -42.930 0.000) 49.841 ======================= Grid point 282 (100/120) ======================= q-point: (-0.34 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 0.000 -7.911 -17.923) 19.592 1.861 ( 0.000 -8.878 -17.739) 19.836 3.131 ( -0.000 2.399 -1.881) 3.048 3.156 ( -0.000 0.462 -1.136) 1.227 3.409 ( -0.000 2.117 1.045) 2.361 3.583 ( 0.000 -2.139 -33.921) 33.989 3.816 ( -0.000 1.790 8.111) 8.306 3.865 ( 0.000 -3.431 4.271) 5.478 3.917 ( 0.000 -2.022 8.127) 8.375 3.943 ( -0.000 3.585 7.490) 8.304 4.136 ( 0.000 -8.575 11.097) 14.024 4.385 ( 0.000 -8.636 1.896) 8.841 5.245 ( -0.000 4.860 0.872) 4.937 5.290 ( -0.000 0.162 0.612) 0.633 6.154 ( -0.000 2.372 -8.606) 8.927 6.657 ( -0.000 13.333 10.463) 16.949 18.609 ( 0.000 -0.694 0.421) 0.812 18.913 ( -0.000 0.898 -0.641) 1.103 35.603 ( 0.000 -2.960 0.811) 3.069 35.628 ( 0.000 -5.146 1.197) 5.284 36.585 ( -0.000 0.565 13.590) 13.601 36.885 ( -0.000 1.333 -6.651) 6.784 50.748 ( 0.000 -13.484 -17.004) 21.701 50.829 ( 0.000 -19.965 -4.891) 20.555 ======================= Grid point 303 (101/120) ======================= q-point: (-0.47 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 0.000 -7.216 -11.806) 13.836 2.385 ( 0.000 -9.950 -13.504) 16.774 3.019 ( -0.000 9.562 5.307) 10.936 3.078 ( -0.000 6.563 -0.900) 6.624 3.354 ( 0.000 -0.880 1.290) 1.562 3.691 ( 0.000 -8.379 4.798) 9.655 3.708 ( -0.000 2.413 6.332) 6.776 3.834 ( 0.000 -3.893 5.065) 6.388 3.887 ( 0.000 -5.058 5.708) 7.626 4.104 ( 0.000 -9.149 8.100) 12.220 4.249 ( 0.000 0.947 -24.751) 24.769 4.544 ( 0.000 -10.191 0.681) 10.214 5.078 ( -0.000 9.572 1.437) 9.680 5.277 ( 0.000 -0.611 1.551) 1.667 6.126 ( -0.000 17.265 9.533) 19.722 6.265 ( -0.000 4.050 -7.769) 8.761 18.625 ( 0.000 -1.617 0.293) 1.643 18.899 ( -0.000 1.747 -0.570) 1.838 35.668 ( 0.000 -5.048 0.624) 5.087 35.719 ( 0.000 -6.303 1.233) 6.423 36.298 ( -0.000 1.106 11.738) 11.790 37.000 ( 0.000 0.452 -5.908) 5.925 51.087 ( 0.000 -5.305 4.267) 6.808 51.562 ( 0.000 -31.021 -18.995) 36.375 ======================= Grid point 304 (102/120) ======================= q-point: (-0.47 -0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 1.566 -1.566 -16.186) 16.337 2.338 ( 8.068 -8.068 -14.024) 18.079 3.059 ( -4.844 4.844 1.841) 7.093 3.259 ( 4.088 -4.088 -0.842) 5.842 3.385 ( -0.985 0.985 0.427) 1.457 3.472 ( -6.960 6.960 10.520) 14.406 3.614 ( -2.852 2.852 8.897) 9.769 3.852 ( 2.097 -2.097 2.938) 4.174 3.973 ( 8.838 -8.838 6.313) 14.003 3.976 ( 6.049 -6.049 7.795) 11.573 4.275 ( 0.358 -0.358 -27.250) 27.255 4.403 ( 5.419 -5.419 1.283) 7.771 5.205 ( -3.387 3.387 0.930) 4.880 5.250 ( -1.455 1.455 0.777) 2.199 6.305 ( -2.845 2.845 -7.781) 8.760 6.306 ( -9.774 9.774 12.089) 18.364 18.609 ( 0.762 -0.762 0.317) 1.124 18.918 ( -0.758 0.758 -0.557) 1.209 35.576 ( 0.837 -0.837 0.708) 1.380 35.678 ( 5.128 -5.128 0.987) 7.319 36.310 ( -0.580 0.580 11.645) 11.674 37.005 ( -0.422 0.422 -5.400) 5.432 51.023 ( 4.537 -4.537 -2.525) 6.895 51.238 ( 16.220 -16.220 -15.984) 27.958 ======================= Grid point 321 (103/120) ======================= q-point: ( 0.40 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( -0.000 10.777 5.434) 12.070 2.765 ( 0.000 -6.112 -6.460) 8.893 2.844 ( -0.000 1.794 -2.633) 3.186 2.887 ( -0.000 13.091 0.518) 13.101 3.466 ( 0.000 -7.803 -3.990) 8.764 3.638 ( 0.000 -3.278 0.175) 3.282 3.798 ( 0.000 -4.058 5.469) 6.810 3.830 ( 0.000 -10.688 8.203) 13.473 3.842 ( 0.000 -2.959 0.167) 2.964 4.162 ( 0.000 -8.406 3.265) 9.018 4.589 ( -0.000 2.931 -12.872) 13.201 4.736 ( 0.000 -5.518 -2.723) 6.153 4.823 ( -0.000 12.368 1.720) 12.487 5.152 ( -0.000 6.109 8.729) 10.654 5.730 ( -0.000 7.360 1.100) 7.442 6.328 ( -0.000 2.309 -4.684) 5.222 18.659 ( 0.000 -2.277 0.201) 2.286 18.868 ( -0.000 2.396 -0.361) 2.423 35.770 ( 0.000 -6.029 0.049) 6.029 35.812 ( 0.000 -4.910 0.673) 4.956 36.069 ( -0.000 1.576 7.221) 7.391 37.105 ( 0.000 -0.789 -3.564) 3.650 50.920 ( -0.000 8.386 6.290) 10.482 52.724 ( 0.000 -47.636 -16.403) 50.381 ======================= Grid point 322 (104/120) ======================= q-point: (-0.60 -0.26 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 567 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( -3.022 1.759 -4.513) 5.709 2.691 ( 4.085 -4.643 -6.744) 9.150 2.908 ( -2.664 5.412 -1.291) 6.169 3.107 ( -1.287 11.963 1.393) 12.112 3.324 ( 0.005 -0.579 3.450) 3.498 3.439 ( -4.309 -8.848 1.872) 10.018 3.496 ( -7.191 -7.592 5.322) 11.733 3.844 ( 7.937 -2.475 0.658) 8.340 4.004 ( 7.885 -7.116 4.432) 11.509 4.017 ( 9.047 -8.088 3.561) 12.647 4.526 ( 2.624 -8.174 -0.115) 8.586 4.715 ( -3.615 4.803 -17.073) 18.100 5.050 ( -0.650 8.910 1.542) 9.065 5.206 ( -2.290 2.005 2.342) 3.841 5.869 ( -5.171 9.900 7.689) 13.559 6.357 ( -3.897 4.568 -4.319) 7.397 18.626 ( 0.656 -1.553 0.185) 1.696 18.905 ( -0.467 1.555 -0.324) 1.656 35.611 ( -2.090 -3.794 0.431) 4.353 35.767 ( 4.225 -5.272 0.508) 6.775 36.093 ( -0.552 1.247 6.930) 7.063 37.095 ( -0.035 -0.248 -3.229) 3.239 51.009 ( -3.823 5.641 2.395) 7.223 52.050 ( 16.792 -35.458 -12.034) 41.038 ======================= Grid point 341 (105/120) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -0.000 17.087 -0.000) 17.087 2.561 ( -0.000 18.149 -0.000) 18.149 2.870 ( 0.000 -0.909 0.000) 0.909 2.917 ( 0.000 -3.667 0.000) 3.667 3.578 ( -0.000 9.151 -0.000) 9.151 3.709 ( -0.000 1.379 -0.000) 1.379 3.844 ( 0.000 -9.092 0.000) 9.092 3.873 ( 0.000 -8.908 0.000) 8.908 3.987 ( 0.000 -10.217 0.000) 10.217 4.281 ( 0.000 -7.063 0.000) 7.063 4.573 ( -0.000 9.361 -0.000) 9.361 4.733 ( -0.000 7.246 -0.000) 7.246 4.734 ( -0.000 7.693 -0.000) 7.693 4.876 ( 0.000 -3.445 0.000) 3.445 5.707 ( 0.000 -1.721 0.000) 1.721 6.382 ( 0.000 -2.592 0.000) 2.592 18.705 ( 0.000 -2.656 0.000) 2.656 18.822 ( -0.000 2.718 -0.000) 2.718 35.873 ( 0.000 -1.805 0.000) 1.805 35.899 ( 0.000 -6.533 0.000) 6.533 35.948 ( -0.000 2.267 -0.000) 2.267 37.169 ( 0.000 -1.624 0.000) 1.624 50.615 ( -0.000 13.146 -0.000) 13.146 53.978 ( 0.000 -57.015 0.000) 57.015 ======================= Grid point 342 (106/120) ======================= q-point: ( 0.28 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( -1.409 12.249 -0.000) 12.330 2.816 ( -6.163 16.016 -0.000) 17.161 2.831 ( -0.609 -2.874 0.000) 2.938 2.886 ( 0.510 1.839 -0.000) 1.909 3.404 ( -6.463 -9.226 0.000) 11.264 3.527 ( -8.309 -4.181 -0.000) 9.302 3.681 ( -1.472 -12.596 0.000) 12.681 3.905 ( 9.757 -4.154 0.000) 10.605 4.052 ( 16.957 -2.042 0.000) 17.079 4.143 ( 1.100 -7.842 0.000) 7.919 4.687 ( -2.841 0.880 -0.000) 2.975 4.736 ( -1.477 3.876 -0.000) 4.148 4.871 ( -1.815 7.342 -0.000) 7.563 5.034 ( 3.732 7.332 -0.000) 8.227 5.695 ( -2.062 2.178 -0.000) 2.999 6.327 ( -5.157 2.489 -0.000) 5.726 18.662 ( 0.535 -2.236 0.000) 2.299 18.871 ( -0.075 2.158 -0.000) 2.159 35.701 ( -4.195 -5.598 0.000) 6.996 35.853 ( 2.085 -3.614 0.000) 4.172 35.986 ( -0.449 1.884 -0.000) 1.937 37.143 ( 0.005 -0.986 0.000) 0.986 50.782 ( -7.348 11.995 -0.000) 14.067 53.045 ( 14.248 -49.463 0.000) 51.474 ======================= Grid point 343 (107/120) ======================= q-point: ( 0.28 -0.28 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -5.622 5.622 -0.000) 7.950 2.795 ( 1.295 -1.295 0.000) 1.832 2.929 ( -11.725 11.725 -0.000) 16.581 2.941 ( -2.783 2.783 -0.000) 3.936 3.250 ( 3.110 -3.110 0.000) 4.399 3.372 ( -0.661 0.661 -0.000) 0.934 3.486 ( 5.440 -5.440 0.000) 7.693 4.007 ( 6.531 -6.531 0.000) 9.236 4.030 ( 4.931 -4.931 0.000) 6.973 4.239 ( 11.765 -11.765 0.000) 16.638 4.605 ( 6.018 -6.018 0.000) 8.510 4.802 ( -8.709 8.709 -0.000) 12.316 4.928 ( -4.837 4.837 -0.000) 6.841 5.154 ( -1.943 1.943 -0.000) 2.748 5.698 ( -3.742 3.742 -0.000) 5.293 6.296 ( -6.325 6.325 -0.000) 8.944 18.644 ( 1.339 -1.339 0.000) 1.893 18.894 ( -1.025 1.025 -0.000) 1.450 35.591 ( 0.624 -0.624 0.000) 0.883 35.836 ( 2.887 -2.887 0.000) 4.083 36.000 ( -1.180 1.180 -0.000) 1.669 37.133 ( 0.358 -0.358 0.000) 0.506 50.824 ( -10.644 10.644 -0.000) 15.053 52.685 ( 33.003 -33.003 0.000) 46.673 ======================= Grid point 351 (108/120) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 0.000 0.000 -19.314) 19.314 1.770 ( 0.000 0.000 -19.314) 19.314 3.153 ( 0.000 0.000 -1.497) 1.497 3.153 ( 0.000 0.000 -1.497) 1.497 3.437 ( -0.000 -0.000 0.270) 0.270 3.561 ( 0.000 0.000 -36.409) 36.409 3.824 ( -0.000 -0.000 4.375) 4.375 3.824 ( -0.000 -0.000 4.375) 4.375 3.964 ( -0.000 -0.000 16.738) 16.738 3.993 ( -0.000 -0.000 8.052) 8.052 3.993 ( -0.000 -0.000 8.052) 8.052 4.287 ( -0.000 -0.000 1.232) 1.232 5.294 ( -0.000 -0.000 0.630) 0.630 5.294 ( -0.000 -0.000 0.630) 0.630 6.178 ( 0.000 0.000 -8.766) 8.766 6.794 ( -0.000 -0.000 11.986) 11.986 18.603 ( -0.000 -0.000 0.501) 0.501 18.921 ( 0.000 0.000 -0.644) 0.644 35.573 ( -0.000 -0.000 0.811) 0.811 35.573 ( -0.000 -0.000 0.811) 0.811 36.590 ( -0.000 -0.000 13.583) 13.583 36.899 ( 0.000 0.000 -6.007) 6.007 50.613 ( 0.000 0.000 -15.174) 15.174 50.613 ( 0.000 0.000 -15.174) 15.174 ======================= Grid point 373 (109/120) ======================= q-point: (-0.41 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 0.000 -5.184 -16.096) 16.910 2.220 ( 0.000 -6.283 -16.328) 17.496 3.150 ( -0.000 3.028 2.090) 3.680 3.156 ( -0.000 1.723 -0.448) 1.780 3.386 ( -0.000 3.557 1.447) 3.840 3.581 ( -0.000 -1.774 11.858) 11.990 3.737 ( -0.000 -0.725 7.741) 7.774 3.785 ( 0.000 -4.904 5.747) 7.555 3.801 ( -0.000 1.819 4.394) 4.756 3.933 ( 0.000 -7.959 7.481) 10.923 4.267 ( 0.000 0.722 -28.389) 28.398 4.354 ( 0.000 -8.207 -0.209) 8.210 5.228 ( -0.000 5.360 0.754) 5.413 5.277 ( -0.000 0.324 0.636) 0.714 6.334 ( -0.000 2.660 -7.973) 8.405 6.405 ( -0.000 10.407 13.472) 17.024 18.601 ( 0.000 -0.794 0.339) 0.863 18.926 ( -0.000 0.911 -0.587) 1.084 35.587 ( 0.000 -2.967 0.669) 3.041 35.606 ( 0.000 -4.626 0.914) 4.716 36.316 ( -0.000 0.624 11.603) 11.620 37.009 ( 0.000 0.396 -5.088) 5.103 50.969 ( 0.000 -5.569 -7.380) 9.245 51.080 ( 0.000 -17.219 -14.148) 22.286 ======================= Grid point 391 (110/120) ======================= q-point: (-0.54 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( -0.000 1.990 -3.635) 4.144 2.638 ( 0.000 -6.367 -9.957) 11.819 2.940 ( -0.000 7.565 0.557) 7.586 3.091 ( -0.000 6.692 -0.296) 6.699 3.330 ( 0.000 -5.081 1.015) 5.182 3.568 ( 0.000 -2.313 6.373) 6.780 3.599 ( 0.000 -10.800 4.450) 11.681 3.747 ( 0.000 -1.434 2.849) 3.190 3.771 ( 0.000 -5.034 4.036) 6.452 3.994 ( 0.000 -8.687 2.859) 9.146 4.500 ( 0.000 -9.047 -0.081) 9.048 4.753 ( -0.000 4.540 -19.071) 19.604 5.053 ( -0.000 10.433 0.859) 10.468 5.231 ( -0.000 2.456 3.187) 4.023 5.923 ( -0.000 10.887 9.043) 14.153 6.396 ( -0.000 4.104 -4.494) 6.086 18.620 ( 0.000 -1.622 0.180) 1.632 18.909 ( -0.000 1.756 -0.348) 1.791 35.658 ( 0.000 -5.171 0.317) 5.180 35.698 ( 0.000 -6.155 0.688) 6.194 36.099 ( -0.000 1.338 6.874) 7.003 37.095 ( 0.000 -0.285 -3.093) 3.106 51.046 ( -0.000 4.506 0.546) 4.539 51.884 ( 0.000 -36.829 -11.059) 38.454 ======================= Grid point 392 (111/120) ======================= q-point: (-0.54 -0.32 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -0.629 0.629 -10.687) 10.724 2.598 ( 4.648 -4.648 -10.072) 12.028 3.009 ( -4.541 4.541 1.226) 6.538 3.240 ( 5.462 -5.462 2.145) 8.017 3.288 ( -0.990 0.990 8.199) 8.317 3.392 ( -0.772 0.772 -0.721) 1.308 3.427 ( -7.159 7.159 7.060) 12.343 3.802 ( 3.351 -3.351 1.791) 5.066 3.841 ( 9.747 -9.747 4.971) 14.653 3.861 ( 5.262 -5.262 3.375) 8.172 4.383 ( 5.422 -5.422 0.608) 7.691 4.800 ( -3.275 3.275 -21.427) 21.921 5.184 ( -4.080 4.080 1.190) 5.892 5.237 ( -1.643 1.643 0.474) 2.372 6.041 ( -6.692 6.692 12.388) 15.589 6.437 ( -3.146 3.146 -4.524) 6.345 18.603 ( 0.781 -0.781 0.185) 1.120 18.928 ( -0.798 0.798 -0.345) 1.180 35.564 ( 0.807 -0.807 0.403) 1.210 35.662 ( 5.024 -5.024 0.525) 7.124 36.113 ( -0.686 0.686 6.772) 6.841 37.092 ( 0.019 -0.019 -2.883) 2.883 51.085 ( -2.201 2.201 -2.694) 4.117 51.506 ( 19.159 -19.159 -9.093) 28.581 ======================= Grid point 411 (112/120) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( -0.000 13.545 -0.000) 13.545 2.838 ( 0.000 -4.267 0.000) 4.267 2.878 ( -0.000 2.007 -0.000) 2.007 2.880 ( -0.000 14.199 -0.000) 14.199 3.544 ( 0.000 -9.834 0.000) 9.834 3.650 ( 0.000 -10.112 0.000) 10.112 3.697 ( 0.000 -8.781 0.000) 8.781 3.722 ( -0.000 0.049 -0.000) 0.049 3.847 ( 0.000 -5.168 0.000) 5.168 4.132 ( 0.000 -8.100 0.000) 8.100 4.682 ( 0.000 -8.378 0.000) 8.378 4.804 ( -0.000 13.037 -0.000) 13.037 4.889 ( -0.000 7.839 -0.000) 7.839 4.980 ( -0.000 9.363 -0.000) 9.363 5.718 ( -0.000 2.868 -0.000) 2.868 6.378 ( -0.000 2.038 -0.000) 2.038 18.656 ( 0.000 -2.257 0.000) 2.257 18.872 ( -0.000 2.375 -0.000) 2.375 35.771 ( 0.000 -6.413 0.000) 6.413 35.804 ( 0.000 -4.984 0.000) 4.984 35.990 ( -0.000 1.993 -0.000) 1.993 37.143 ( 0.000 -1.050 0.000) 1.050 50.856 ( -0.000 11.119 -0.000) 11.119 52.902 ( 0.000 -51.451 0.000) 51.451 ======================= Grid point 412 (113/120) ======================= q-point: ( 0.33 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( -3.369 7.067 -0.000) 7.829 2.769 ( 1.209 -3.082 0.000) 3.310 2.966 ( 0.095 5.756 -0.000) 5.757 3.095 ( -2.516 11.775 -0.000) 12.041 3.239 ( -4.478 -6.423 0.000) 7.830 3.432 ( -0.389 -12.070 0.000) 12.076 3.440 ( -5.920 -4.051 -0.000) 7.174 3.839 ( 8.783 -2.597 0.000) 9.159 3.952 ( 15.648 -7.523 0.000) 17.363 3.981 ( 1.520 -8.533 0.000) 8.667 4.523 ( 2.619 -8.988 0.000) 9.361 4.961 ( -6.940 10.883 -0.000) 12.908 5.004 ( -2.704 5.939 -0.000) 6.526 5.164 ( 0.803 5.211 -0.000) 5.273 5.775 ( -3.362 5.357 -0.000) 6.325 6.403 ( -4.076 4.642 -0.000) 6.178 18.624 ( 0.649 -1.546 0.000) 1.677 18.908 ( -0.488 1.560 -0.000) 1.634 35.606 ( -2.102 -3.789 0.000) 4.333 35.762 ( 4.325 -5.362 0.000) 6.889 36.018 ( -0.634 1.403 -0.000) 1.540 37.129 ( 0.102 -0.470 0.000) 0.481 50.987 ( -5.665 8.676 -0.000) 10.362 52.179 ( 17.818 -37.648 0.000) 41.652 ======================= Grid point 440 (114/120) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 0.000 0.000 -17.428) 17.428 2.156 ( 0.000 0.000 -17.428) 17.428 3.168 ( -0.000 -0.000 0.372) 0.372 3.168 ( -0.000 -0.000 0.372) 0.372 3.430 ( -0.000 -0.000 0.391) 0.391 3.597 ( -0.000 -0.000 17.278) 17.278 3.723 ( -0.000 -0.000 5.341) 5.341 3.723 ( -0.000 -0.000 5.341) 5.341 3.836 ( -0.000 -0.000 6.352) 6.352 3.836 ( -0.000 -0.000 6.352) 6.352 4.263 ( -0.000 -0.000 0.982) 0.982 4.275 ( 0.000 0.000 -31.565) 31.565 5.281 ( -0.000 -0.000 0.543) 0.543 5.281 ( -0.000 -0.000 0.543) 0.543 6.361 ( 0.000 0.000 -8.124) 8.124 6.511 ( -0.000 -0.000 14.947) 14.947 18.594 ( -0.000 -0.000 0.377) 0.377 18.935 ( 0.000 0.000 -0.597) 0.597 35.557 ( -0.000 -0.000 0.669) 0.669 35.557 ( -0.000 -0.000 0.669) 0.669 36.322 ( -0.000 -0.000 11.558) 11.558 37.014 ( 0.000 0.000 -4.777) 4.777 50.908 ( 0.000 0.000 -12.525) 12.525 50.908 ( 0.000 0.000 -12.525) 12.525 ======================= Grid point 460 (115/120) ======================= q-point: (-0.48 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 0.000 -1.368 -11.295) 11.378 2.530 ( 0.000 -4.162 -12.672) 13.338 3.080 ( -0.000 4.975 3.005) 5.812 3.138 ( 0.000 -0.811 2.432) 2.564 3.283 ( -0.000 0.051 8.669) 8.669 3.439 ( 0.000 -4.476 1.312) 4.664 3.582 ( -0.000 2.859 5.933) 6.586 3.671 ( 0.000 -4.513 4.336) 6.259 3.734 ( -0.000 0.006 2.215) 2.215 3.829 ( 0.000 -7.618 2.905) 8.153 4.329 ( 0.000 -7.443 0.621) 7.469 4.833 ( 0.000 3.115 -22.736) 22.948 5.215 ( -0.000 5.735 0.445) 5.752 5.263 ( -0.000 0.943 0.799) 1.236 6.109 ( -0.000 7.220 13.902) 15.665 6.469 ( -0.000 2.895 -4.638) 5.467 18.596 ( 0.000 -0.832 0.189) 0.853 18.936 ( -0.000 0.928 -0.359) 0.995 35.576 ( 0.000 -2.981 0.373) 3.004 35.591 ( 0.000 -4.300 0.501) 4.329 36.119 ( -0.000 0.731 6.723) 6.763 37.092 ( 0.000 -0.035 -2.756) 2.756 51.103 ( -0.000 1.624 -4.857) 5.121 51.318 ( 0.000 -20.067 -8.071) 21.629 ======================= Grid point 480 (116/120) ======================= q-point: ( 0.39 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( -0.000 7.792 -0.000) 7.792 2.755 ( 0.000 -4.047 0.000) 4.047 2.960 ( -0.000 6.404 -0.000) 6.404 3.092 ( -0.000 5.943 -0.000) 5.943 3.316 ( 0.000 -11.786 0.000) 11.786 3.489 ( 0.000 -4.370 0.000) 4.370 3.537 ( 0.000 -7.161 0.000) 7.161 3.717 ( 0.000 -0.401 0.000) 0.401 3.734 ( 0.000 -6.218 0.000) 6.218 3.966 ( 0.000 -8.720 0.000) 8.720 4.497 ( 0.000 -9.765 0.000) 9.765 5.031 ( -0.000 6.331 -0.000) 6.331 5.044 ( -0.000 10.764 -0.000) 10.764 5.142 ( -0.000 6.701 -0.000) 6.701 5.810 ( -0.000 5.981 -0.000) 5.981 6.445 ( -0.000 4.138 -0.000) 4.138 18.618 ( 0.000 -1.619 0.000) 1.619 18.913 ( -0.000 1.758 -0.000) 1.758 35.655 ( 0.000 -5.251 0.000) 5.251 35.691 ( 0.000 -6.091 0.000) 6.091 36.025 ( -0.000 1.479 -0.000) 1.479 37.128 ( 0.000 -0.502 0.000) 0.502 51.043 ( -0.000 7.722 -0.000) 7.722 52.003 ( 0.000 -39.091 0.000) 39.091 ======================= Grid point 481 (117/120) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.593 ( -3.511 3.511 -0.000) 4.965 2.716 ( 2.270 -2.270 0.000) 3.210 3.070 ( -3.605 3.605 -0.000) 5.098 3.114 ( 3.209 -3.209 0.000) 4.539 3.207 ( 7.153 -7.153 0.000) 10.116 3.361 ( -9.491 9.491 -0.000) 13.423 3.401 ( -0.751 0.751 -0.000) 1.062 3.778 ( 9.600 -9.600 0.000) 13.576 3.790 ( 4.095 -4.095 0.000) 5.791 3.827 ( 4.977 -4.977 0.000) 7.039 4.377 ( 5.436 -5.436 0.000) 7.688 5.096 ( -3.308 3.308 -0.000) 4.679 5.135 ( -6.593 6.593 -0.000) 9.324 5.232 ( -1.718 1.718 -0.000) 2.430 5.877 ( -4.343 4.343 -0.000) 6.142 6.485 ( -3.259 3.259 -0.000) 4.610 18.601 ( 0.783 -0.783 0.000) 1.107 18.932 ( -0.811 0.811 -0.000) 1.147 35.560 ( 0.795 -0.795 0.000) 1.124 35.657 ( 4.998 -4.998 0.000) 7.068 36.040 ( -0.748 0.748 -0.000) 1.058 37.123 ( 0.146 -0.146 0.000) 0.206 51.116 ( -4.319 4.319 -0.000) 6.108 51.604 ( 20.241 -20.241 0.000) 28.625 ======================= Grid point 528 (118/120) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 0.000 0.000 -13.691) 13.691 2.488 ( 0.000 0.000 -13.691) 13.691 3.120 ( -0.000 -0.000 4.306) 4.306 3.120 ( -0.000 -0.000 4.306) 4.306 3.287 ( -0.000 -0.000 11.206) 11.206 3.422 ( -0.000 -0.000 0.291) 0.291 3.619 ( -0.000 -0.000 3.753) 3.753 3.619 ( -0.000 -0.000 3.753) 3.753 3.739 ( -0.000 -0.000 3.028) 3.028 3.739 ( -0.000 -0.000 3.028) 3.028 4.247 ( -0.000 -0.000 0.542) 0.542 4.865 ( 0.000 0.000 -23.865) 23.865 5.272 ( -0.000 -0.000 0.320) 0.320 5.272 ( -0.000 -0.000 0.320) 0.320 6.183 ( -0.000 -0.000 15.465) 15.465 6.499 ( 0.000 0.000 -4.732) 4.732 18.588 ( -0.000 -0.000 0.199) 0.199 18.945 ( 0.000 0.000 -0.366) 0.366 35.546 ( -0.000 -0.000 0.378) 0.378 35.546 ( -0.000 -0.000 0.378) 0.378 36.127 ( -0.000 -0.000 6.677) 6.677 37.092 ( 0.000 0.000 -2.635) 2.635 51.118 ( 0.000 0.000 -7.100) 7.100 51.118 ( 0.000 0.000 -7.100) 7.100 ======================= Grid point 552 (119/120) ======================= q-point: ( 0.44 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( -0.000 3.160 -0.000) 3.160 2.688 ( 0.000 -2.535 0.000) 2.535 3.090 ( 0.000 -3.689 0.000) 3.689 3.099 ( -0.000 6.362 -0.000) 6.362 3.120 ( 0.000 -7.488 0.000) 7.488 3.433 ( 0.000 -2.887 0.000) 2.887 3.518 ( -0.000 4.945 -0.000) 4.945 3.625 ( 0.000 -4.303 0.000) 4.303 3.710 ( 0.000 -0.306 0.000) 0.306 3.799 ( 0.000 -7.736 0.000) 7.736 4.322 ( 0.000 -7.413 0.000) 7.413 5.129 ( -0.000 3.521 -0.000) 3.521 5.210 ( -0.000 5.875 -0.000) 5.875 5.238 ( -0.000 3.133 -0.000) 3.133 5.923 ( -0.000 4.707 -0.000) 4.707 6.519 ( -0.000 2.986 -0.000) 2.986 18.594 ( 0.000 -0.839 0.000) 0.839 18.940 ( -0.000 0.935 -0.000) 0.935 35.572 ( 0.000 -2.993 0.000) 2.993 35.585 ( 0.000 -4.188 0.000) 4.188 36.047 ( -0.000 0.787 -0.000) 0.787 37.122 ( 0.000 -0.156 0.000) 0.156 51.156 ( -0.000 3.847 -0.000) 3.847 51.404 ( 0.000 -21.143 0.000) 21.143 ======================= Grid point 621 (120/120) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.662 ( 0.000 0.000 -0.000) 0.000 2.662 ( 0.000 0.000 -0.000) 0.000 3.043 ( -0.000 -0.000 0.000) 0.000 3.043 ( -0.000 -0.000 0.000) 0.000 3.164 ( -0.000 -0.000 0.000) 0.000 3.419 ( -0.000 -0.000 0.000) 0.000 3.581 ( -0.000 -0.000 0.000) 0.000 3.581 ( -0.000 -0.000 0.000) 0.000 3.707 ( -0.000 -0.000 0.000) 0.000 3.707 ( -0.000 -0.000 0.000) 0.000 4.241 ( -0.000 -0.000 0.000) 0.000 5.164 ( 0.000 0.000 -0.000) 0.000 5.268 ( -0.000 -0.000 0.000) 0.000 5.268 ( -0.000 -0.000 0.000) 0.000 5.972 ( -0.000 -0.000 0.000) 0.000 6.550 ( -0.000 -0.000 0.000) 0.000 18.585 ( -0.000 -0.000 0.000) 0.000 18.949 ( -0.000 -0.000 0.000) 0.000 35.542 ( -0.000 -0.000 0.000) 0.000 35.542 ( -0.000 -0.000 0.000) 0.000 36.055 ( -0.000 -0.000 0.000) 0.000 37.120 ( -0.000 -0.000 0.000) 0.000 51.194 ( -0.000 -0.000 0.000) 0.000 51.194 ( -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 3/27216 10.0 914.678 914.678 768.022 -0.000 0.000 -0.000 3/27216 20.0 138.866 138.866 134.304 -0.000 0.000 -0.000 3/27216 30.0 36.292 36.292 36.886 -0.000 0.000 -0.000 3/27216 40.0 17.803 17.803 17.764 -0.000 0.000 -0.000 3/27216 50.0 11.632 11.632 11.320 -0.000 0.000 -0.000 3/27216 60.0 9.159 9.159 8.385 -0.000 0.000 -0.000 3/27216 70.0 9.809 9.809 6.926 -0.000 0.000 -0.000 3/27216 80.0 15.900 15.900 6.522 -0.000 0.000 -0.000 3/27216 90.0 28.712 28.712 7.081 -0.000 0.000 -0.000 3/27216 100.0 38.342 38.342 7.684 -0.000 0.000 -0.000 3/27216 110.0 36.047 36.047 7.234 -0.000 0.000 -0.000 3/27216 120.0 28.597 28.597 6.134 -0.000 0.000 -0.000 3/27216 130.0 21.356 21.356 5.046 -0.000 0.000 -0.000 3/27216 140.0 15.700 15.700 4.210 -0.000 0.000 -0.000 3/27216 150.0 11.646 11.646 3.609 -0.000 0.000 -0.000 3/27216 160.0 8.833 8.833 3.173 -0.000 0.000 -0.000 3/27216 170.0 6.894 6.894 2.847 -0.000 0.000 -0.000 3/27216 180.0 5.547 5.547 2.595 -0.000 0.000 -0.000 3/27216 190.0 4.596 4.596 2.395 -0.000 0.000 -0.000 3/27216 200.0 3.911 3.911 2.231 -0.000 0.000 -0.000 3/27216 210.0 3.405 3.405 2.095 -0.000 0.000 -0.000 3/27216 220.0 3.023 3.023 1.979 -0.000 0.000 -0.000 3/27216 230.0 2.726 2.726 1.879 -0.000 0.000 -0.000 3/27216 240.0 2.491 2.491 1.792 -0.000 0.000 -0.000 3/27216 250.0 2.300 2.300 1.715 -0.000 0.000 -0.000 3/27216 260.0 2.143 2.143 1.647 -0.000 0.000 -0.000 3/27216 270.0 2.010 2.010 1.586 -0.000 0.000 -0.000 3/27216 280.0 1.897 1.897 1.532 -0.000 0.000 -0.000 3/27216 290.0 1.799 1.799 1.483 -0.000 0.000 -0.000 3/27216 300.0 1.714 1.714 1.439 -0.000 0.000 -0.000 3/27216 310.0 1.638 1.638 1.399 -0.000 0.000 -0.000 3/27216 320.0 1.571 1.571 1.362 -0.000 0.000 -0.000 3/27216 330.0 1.511 1.511 1.329 -0.000 0.000 -0.000 3/27216 340.0 1.456 1.456 1.300 -0.000 0.000 -0.000 3/27216 350.0 1.406 1.406 1.272 -0.000 0.000 -0.000 3/27216 360.0 1.361 1.361 1.248 -0.000 0.000 -0.000 3/27216 370.0 1.319 1.319 1.225 -0.000 0.000 -0.000 3/27216 380.0 1.280 1.280 1.204 -0.000 0.000 -0.000 3/27216 390.0 1.245 1.245 1.186 -0.000 0.000 -0.000 3/27216 400.0 1.211 1.211 1.168 -0.000 0.000 -0.000 3/27216 410.0 1.181 1.181 1.153 -0.000 0.000 -0.000 3/27216 420.0 1.152 1.152 1.138 -0.000 0.000 -0.000 3/27216 430.0 1.124 1.124 1.125 -0.000 0.000 -0.000 3/27216 440.0 1.099 1.099 1.113 -0.000 0.000 -0.000 3/27216 450.0 1.075 1.075 1.101 -0.000 0.000 -0.000 3/27216 460.0 1.052 1.052 1.091 -0.000 0.000 -0.000 3/27216 470.0 1.031 1.031 1.081 -0.000 0.000 -0.000 3/27216 480.0 1.010 1.010 1.072 -0.000 0.000 -0.000 3/27216 490.0 0.991 0.991 1.063 -0.000 0.000 -0.000 3/27216 500.0 0.973 0.973 1.055 -0.000 0.000 -0.000 3/27216 510.0 0.955 0.955 1.048 -0.000 0.000 -0.000 3/27216 520.0 0.938 0.938 1.041 -0.000 0.000 -0.000 3/27216 530.0 0.922 0.922 1.034 -0.000 0.000 -0.000 3/27216 540.0 0.907 0.907 1.028 -0.000 0.000 -0.000 3/27216 550.0 0.892 0.892 1.022 -0.000 0.000 -0.000 3/27216 560.0 0.878 0.878 1.016 -0.000 0.000 -0.000 3/27216 570.0 0.865 0.865 1.011 -0.000 0.000 -0.000 3/27216 580.0 0.852 0.852 1.005 -0.000 0.000 -0.000 3/27216 590.0 0.839 0.839 1.000 -0.000 0.000 -0.000 3/27216 600.0 0.827 0.827 0.995 -0.000 0.000 -0.000 3/27216 610.0 0.816 0.816 0.991 -0.000 0.000 -0.000 3/27216 620.0 0.804 0.804 0.986 -0.000 0.000 -0.000 3/27216 630.0 0.793 0.793 0.981 -0.000 0.000 -0.000 3/27216 640.0 0.783 0.783 0.977 -0.000 0.000 -0.000 3/27216 650.0 0.773 0.773 0.972 -0.000 0.000 -0.000 3/27216 660.0 0.763 0.763 0.968 -0.000 0.000 -0.000 3/27216 670.0 0.753 0.753 0.964 -0.000 0.000 -0.000 3/27216 680.0 0.744 0.744 0.960 -0.000 0.000 -0.000 3/27216 690.0 0.735 0.735 0.955 -0.000 0.000 -0.000 3/27216 700.0 0.726 0.726 0.951 -0.000 0.000 -0.000 3/27216 710.0 0.718 0.718 0.947 -0.000 0.000 -0.000 3/27216 720.0 0.709 0.709 0.943 -0.000 0.000 -0.000 3/27216 730.0 0.701 0.701 0.939 -0.000 0.000 -0.000 3/27216 740.0 0.693 0.693 0.935 -0.000 0.000 -0.000 3/27216 750.0 0.686 0.686 0.931 -0.000 0.000 -0.000 3/27216 760.0 0.678 0.678 0.927 -0.000 0.000 -0.000 3/27216 770.0 0.671 0.671 0.923 -0.000 0.000 -0.000 3/27216 780.0 0.664 0.664 0.919 -0.000 0.000 -0.000 3/27216 790.0 0.657 0.657 0.915 -0.000 0.000 -0.000 3/27216 800.0 0.650 0.650 0.911 -0.000 0.000 -0.000 3/27216 810.0 0.643 0.643 0.907 -0.000 0.000 -0.000 3/27216 820.0 0.637 0.637 0.904 -0.000 0.000 -0.000 3/27216 830.0 0.630 0.630 0.900 -0.000 0.000 -0.000 3/27216 840.0 0.624 0.624 0.896 -0.000 0.000 -0.000 3/27216 850.0 0.618 0.618 0.892 -0.000 0.000 -0.000 3/27216 860.0 0.612 0.612 0.888 -0.000 0.000 -0.000 3/27216 870.0 0.606 0.606 0.884 -0.000 0.000 -0.000 3/27216 880.0 0.600 0.600 0.880 -0.000 0.000 -0.000 3/27216 890.0 0.595 0.595 0.877 -0.000 0.000 -0.000 3/27216 900.0 0.589 0.589 0.873 -0.000 0.000 -0.000 3/27216 910.0 0.584 0.584 0.869 -0.000 0.000 -0.000 3/27216 920.0 0.578 0.578 0.865 -0.000 0.000 -0.000 3/27216 930.0 0.573 0.573 0.861 -0.000 0.000 -0.000 3/27216 940.0 0.568 0.568 0.858 -0.000 0.000 -0.000 3/27216 950.0 0.563 0.563 0.854 -0.000 0.000 -0.000 3/27216 960.0 0.558 0.558 0.850 -0.000 0.000 -0.000 3/27216 970.0 0.553 0.553 0.846 -0.000 0.000 -0.000 3/27216 980.0 0.549 0.549 0.843 -0.000 0.000 -0.000 3/27216 990.0 0.544 0.544 0.839 -0.000 0.000 -0.000 3/27216 1000.0 0.539 0.539 0.835 -0.000 0.000 -0.000 3/27216 Thermal conductivity related properties were written into "kappa-m19126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:41:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|