----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:20:04]------------------------- 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: [4 4 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 1.679084395119232 0.969419827514187 6.647340749999992 b -1.679084395119228 0.969419827514187 6.647340749999992 c 0.000000000000002 -1.938839655028376 6.647340749999992 Atomic positions (fractional): *1 Cl 0.58156043239803 0.58156043239803 0.58156043239803 35.453 *2 Cl 0.75162142291542 0.75162142291542 0.75162142291542 35.453 *3 Zr 0.99991813135323 0.99991813135323 0.99991813135323 91.224 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.358168790238460 0.000000000000000 0.000000000000000 b -1.679084395119230 2.908259482542563 0.000000000000000 c 0.000000000000000 0.000000000000000 19.942022249999997 Atomic positions (fractional): *1 Cl 0.33333333333333 0.66666666666667 0.24822709906470 35.453 > 1 *2 Cl 0.66666666666667 0.33333333333333 0.08495475624875 35.453 > 2 3 Cl 0.00000000000000 0.00000000000000 0.58156043239803 35.453 > 1 4 Cl 0.33333333333333 0.66666666666667 0.41828808958209 35.453 > 2 5 Cl 0.66666666666667 0.33333333333333 0.91489376573137 35.453 > 1 6 Cl 0.00000000000000 0.00000000000000 0.75162142291542 35.453 > 2 *7 Zr 0.66666666666667 0.33333333333333 0.33325146468657 91.224 > 3 8 Zr 0.33333333333333 0.66666666666667 0.66658479801990 91.224 > 3 9 Zr 0.00000000000000 0.00000000000000 0.99991813135323 91.224 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.432675160953840 0.000000000000000 0.000000000000000 b -6.716337580476920 11.633037930170252 0.000000000000000 c 0.000000000000000 0.000000000000000 19.942022249999997 Atomic positions (fractional): *1 Cl 0.08333333333333 0.16666666666667 0.24822709906470 35.453 > 1 2 Cl 0.33333333333333 0.16666666666667 0.24822709906470 35.453 > 1 3 Cl 0.58333333333333 0.16666666666667 0.24822709906470 35.453 > 1 4 Cl 0.83333333333333 0.16666666666667 0.24822709906470 35.453 > 1 5 Cl 0.08333333333333 0.41666666666667 0.24822709906470 35.453 > 1 6 Cl 0.33333333333333 0.41666666666667 0.24822709906470 35.453 > 1 7 Cl 0.58333333333333 0.41666666666667 0.24822709906470 35.453 > 1 8 Cl 0.83333333333333 0.41666666666667 0.24822709906470 35.453 > 1 9 Cl 0.08333333333333 0.66666666666667 0.24822709906470 35.453 > 1 10 Cl 0.33333333333333 0.66666666666667 0.24822709906470 35.453 > 1 11 Cl 0.58333333333333 0.66666666666667 0.24822709906470 35.453 > 1 12 Cl 0.83333333333333 0.66666666666667 0.24822709906470 35.453 > 1 13 Cl 0.08333333333333 0.91666666666667 0.24822709906470 35.453 > 1 14 Cl 0.33333333333333 0.91666666666667 0.24822709906470 35.453 > 1 15 Cl 0.58333333333333 0.91666666666667 0.24822709906470 35.453 > 1 16 Cl 0.83333333333333 0.91666666666667 0.24822709906470 35.453 > 1 *17 Cl 0.16666666666667 0.08333333333333 0.08495475624875 35.453 > 2 18 Cl 0.41666666666667 0.08333333333333 0.08495475624875 35.453 > 2 19 Cl 0.66666666666667 0.08333333333333 0.08495475624875 35.453 > 2 20 Cl 0.91666666666667 0.08333333333333 0.08495475624875 35.453 > 2 21 Cl 0.16666666666667 0.33333333333333 0.08495475624875 35.453 > 2 22 Cl 0.41666666666667 0.33333333333333 0.08495475624875 35.453 > 2 23 Cl 0.66666666666667 0.33333333333333 0.08495475624875 35.453 > 2 24 Cl 0.91666666666667 0.33333333333333 0.08495475624875 35.453 > 2 25 Cl 0.16666666666667 0.58333333333333 0.08495475624875 35.453 > 2 26 Cl 0.41666666666667 0.58333333333333 0.08495475624875 35.453 > 2 27 Cl 0.66666666666667 0.58333333333333 0.08495475624875 35.453 > 2 28 Cl 0.91666666666667 0.58333333333333 0.08495475624875 35.453 > 2 29 Cl 0.16666666666667 0.83333333333333 0.08495475624875 35.453 > 2 30 Cl 0.41666666666667 0.83333333333333 0.08495475624875 35.453 > 2 31 Cl 0.66666666666667 0.83333333333333 0.08495475624875 35.453 > 2 32 Cl 0.91666666666667 0.83333333333333 0.08495475624875 35.453 > 2 33 Cl 0.00000000000000 0.00000000000000 0.58156043239803 35.453 > 1 34 Cl 0.25000000000000 0.00000000000000 0.58156043239803 35.453 > 1 35 Cl 0.50000000000000 0.00000000000000 0.58156043239803 35.453 > 1 36 Cl 0.75000000000000 0.00000000000000 0.58156043239803 35.453 > 1 37 Cl 0.00000000000000 0.25000000000000 0.58156043239803 35.453 > 1 38 Cl 0.25000000000000 0.25000000000000 0.58156043239803 35.453 > 1 39 Cl 0.50000000000000 0.25000000000000 0.58156043239803 35.453 > 1 40 Cl 0.75000000000000 0.25000000000000 0.58156043239803 35.453 > 1 41 Cl 0.00000000000000 0.50000000000000 0.58156043239803 35.453 > 1 42 Cl 0.25000000000000 0.50000000000000 0.58156043239803 35.453 > 1 43 Cl 0.50000000000000 0.50000000000000 0.58156043239803 35.453 > 1 44 Cl 0.75000000000000 0.50000000000000 0.58156043239803 35.453 > 1 45 Cl 0.00000000000000 0.75000000000000 0.58156043239803 35.453 > 1 46 Cl 0.25000000000000 0.75000000000000 0.58156043239803 35.453 > 1 47 Cl 0.50000000000000 0.75000000000000 0.58156043239803 35.453 > 1 48 Cl 0.75000000000000 0.75000000000000 0.58156043239803 35.453 > 1 49 Cl 0.08333333333333 0.16666666666667 0.41828808958209 35.453 > 2 50 Cl 0.33333333333333 0.16666666666667 0.41828808958209 35.453 > 2 51 Cl 0.58333333333333 0.16666666666667 0.41828808958209 35.453 > 2 52 Cl 0.83333333333333 0.16666666666667 0.41828808958209 35.453 > 2 53 Cl 0.08333333333333 0.41666666666667 0.41828808958209 35.453 > 2 54 Cl 0.33333333333333 0.41666666666667 0.41828808958209 35.453 > 2 55 Cl 0.58333333333333 0.41666666666667 0.41828808958209 35.453 > 2 56 Cl 0.83333333333333 0.41666666666667 0.41828808958209 35.453 > 2 57 Cl 0.08333333333333 0.66666666666667 0.41828808958209 35.453 > 2 58 Cl 0.33333333333333 0.66666666666667 0.41828808958209 35.453 > 2 59 Cl 0.58333333333333 0.66666666666667 0.41828808958209 35.453 > 2 60 Cl 0.83333333333333 0.66666666666667 0.41828808958209 35.453 > 2 61 Cl 0.08333333333333 0.91666666666667 0.41828808958209 35.453 > 2 62 Cl 0.33333333333333 0.91666666666667 0.41828808958209 35.453 > 2 63 Cl 0.58333333333333 0.91666666666667 0.41828808958209 35.453 > 2 64 Cl 0.83333333333333 0.91666666666667 0.41828808958209 35.453 > 2 65 Cl 0.16666666666667 0.08333333333333 0.91489376573137 35.453 > 1 66 Cl 0.41666666666667 0.08333333333333 0.91489376573137 35.453 > 1 67 Cl 0.66666666666667 0.08333333333333 0.91489376573137 35.453 > 1 68 Cl 0.91666666666667 0.08333333333333 0.91489376573137 35.453 > 1 69 Cl 0.16666666666667 0.33333333333333 0.91489376573137 35.453 > 1 70 Cl 0.41666666666667 0.33333333333333 0.91489376573137 35.453 > 1 71 Cl 0.66666666666667 0.33333333333333 0.91489376573137 35.453 > 1 72 Cl 0.91666666666667 0.33333333333333 0.91489376573137 35.453 > 1 73 Cl 0.16666666666667 0.58333333333333 0.91489376573137 35.453 > 1 74 Cl 0.41666666666667 0.58333333333333 0.91489376573137 35.453 > 1 75 Cl 0.66666666666667 0.58333333333333 0.91489376573137 35.453 > 1 76 Cl 0.91666666666667 0.58333333333333 0.91489376573137 35.453 > 1 77 Cl 0.16666666666667 0.83333333333333 0.91489376573137 35.453 > 1 78 Cl 0.41666666666667 0.83333333333333 0.91489376573137 35.453 > 1 79 Cl 0.66666666666667 0.83333333333333 0.91489376573137 35.453 > 1 80 Cl 0.91666666666667 0.83333333333333 0.91489376573137 35.453 > 1 81 Cl 0.00000000000000 0.00000000000000 0.75162142291542 35.453 > 2 82 Cl 0.25000000000000 0.00000000000000 0.75162142291542 35.453 > 2 83 Cl 0.50000000000000 0.00000000000000 0.75162142291542 35.453 > 2 84 Cl 0.75000000000000 0.00000000000000 0.75162142291542 35.453 > 2 85 Cl 0.00000000000000 0.25000000000000 0.75162142291542 35.453 > 2 86 Cl 0.25000000000000 0.25000000000000 0.75162142291542 35.453 > 2 87 Cl 0.50000000000000 0.25000000000000 0.75162142291542 35.453 > 2 88 Cl 0.75000000000000 0.25000000000000 0.75162142291542 35.453 > 2 89 Cl 0.00000000000000 0.50000000000000 0.75162142291542 35.453 > 2 90 Cl 0.25000000000000 0.50000000000000 0.75162142291542 35.453 > 2 91 Cl 0.50000000000000 0.50000000000000 0.75162142291542 35.453 > 2 92 Cl 0.75000000000000 0.50000000000000 0.75162142291542 35.453 > 2 93 Cl 0.00000000000000 0.75000000000000 0.75162142291542 35.453 > 2 94 Cl 0.25000000000000 0.75000000000000 0.75162142291542 35.453 > 2 95 Cl 0.50000000000000 0.75000000000000 0.75162142291542 35.453 > 2 96 Cl 0.75000000000000 0.75000000000000 0.75162142291542 35.453 > 2 *97 Zr 0.16666666666667 0.08333333333333 0.33325146468657 91.224 > 3 98 Zr 0.41666666666667 0.08333333333333 0.33325146468657 91.224 > 3 99 Zr 0.66666666666667 0.08333333333333 0.33325146468657 91.224 > 3 100 Zr 0.91666666666667 0.08333333333333 0.33325146468657 91.224 > 3 101 Zr 0.16666666666667 0.33333333333333 0.33325146468657 91.224 > 3 102 Zr 0.41666666666667 0.33333333333333 0.33325146468657 91.224 > 3 103 Zr 0.66666666666667 0.33333333333333 0.33325146468657 91.224 > 3 104 Zr 0.91666666666667 0.33333333333333 0.33325146468657 91.224 > 3 105 Zr 0.16666666666667 0.58333333333333 0.33325146468657 91.224 > 3 106 Zr 0.41666666666667 0.58333333333333 0.33325146468657 91.224 > 3 107 Zr 0.66666666666667 0.58333333333333 0.33325146468657 91.224 > 3 108 Zr 0.91666666666667 0.58333333333333 0.33325146468657 91.224 > 3 109 Zr 0.16666666666667 0.83333333333333 0.33325146468657 91.224 > 3 110 Zr 0.41666666666667 0.83333333333333 0.33325146468657 91.224 > 3 111 Zr 0.66666666666667 0.83333333333333 0.33325146468657 91.224 > 3 112 Zr 0.91666666666667 0.83333333333333 0.33325146468657 91.224 > 3 113 Zr 0.08333333333333 0.16666666666667 0.66658479801990 91.224 > 3 114 Zr 0.33333333333333 0.16666666666667 0.66658479801990 91.224 > 3 115 Zr 0.58333333333333 0.16666666666667 0.66658479801990 91.224 > 3 116 Zr 0.83333333333333 0.16666666666667 0.66658479801990 91.224 > 3 117 Zr 0.08333333333333 0.41666666666667 0.66658479801990 91.224 > 3 118 Zr 0.33333333333333 0.41666666666667 0.66658479801990 91.224 > 3 119 Zr 0.58333333333333 0.41666666666667 0.66658479801990 91.224 > 3 120 Zr 0.83333333333333 0.41666666666667 0.66658479801990 91.224 > 3 121 Zr 0.08333333333333 0.66666666666667 0.66658479801990 91.224 > 3 122 Zr 0.33333333333333 0.66666666666667 0.66658479801990 91.224 > 3 123 Zr 0.58333333333333 0.66666666666667 0.66658479801990 91.224 > 3 124 Zr 0.83333333333333 0.66666666666667 0.66658479801990 91.224 > 3 125 Zr 0.08333333333333 0.91666666666667 0.66658479801990 91.224 > 3 126 Zr 0.33333333333333 0.91666666666667 0.66658479801990 91.224 > 3 127 Zr 0.58333333333333 0.91666666666667 0.66658479801990 91.224 > 3 128 Zr 0.83333333333333 0.91666666666667 0.66658479801990 91.224 > 3 129 Zr 0.00000000000000 0.00000000000000 0.99991813135323 91.224 > 3 130 Zr 0.25000000000000 0.00000000000000 0.99991813135323 91.224 > 3 131 Zr 0.50000000000000 0.00000000000000 0.99991813135323 91.224 > 3 132 Zr 0.75000000000000 0.00000000000000 0.99991813135323 91.224 > 3 133 Zr 0.00000000000000 0.25000000000000 0.99991813135323 91.224 > 3 134 Zr 0.25000000000000 0.25000000000000 0.99991813135323 91.224 > 3 135 Zr 0.50000000000000 0.25000000000000 0.99991813135323 91.224 > 3 136 Zr 0.75000000000000 0.25000000000000 0.99991813135323 91.224 > 3 137 Zr 0.00000000000000 0.50000000000000 0.99991813135323 91.224 > 3 138 Zr 0.25000000000000 0.50000000000000 0.99991813135323 91.224 > 3 139 Zr 0.50000000000000 0.50000000000000 0.99991813135323 91.224 > 3 140 Zr 0.75000000000000 0.50000000000000 0.99991813135323 91.224 > 3 141 Zr 0.00000000000000 0.75000000000000 0.99991813135323 91.224 > 3 142 Zr 0.25000000000000 0.75000000000000 0.99991813135323 91.224 > 3 143 Zr 0.50000000000000 0.75000000000000 0.99991813135323 91.224 > 3 144 Zr 0.75000000000000 0.75000000000000 0.99991813135323 91.224 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.7005064 -0.0000000 0.0000000 0.0000000 11.7005064 0.0000000 0.0000000 0.0000000 3.6825896 -------------------------- Born effective charges -------------------------- 1 Cl -0.5166793 0.0000000 0.0000000 -0.0000000 -0.5166793 0.0000000 0.0000000 0.0000000 -0.4016964 2 Cl -0.5206162 -0.0000000 0.0000000 0.0000000 -0.5206162 0.0000000 0.0000000 0.0000000 -0.3910749 3 Zr 1.0372955 -0.0000000 0.0000000 -0.0000000 1.0372955 0.0000000 0.0000000 0.0000000 0.7927713 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 2862/2862 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 363 Number of blocks in projector: 252 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 135 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 72 Use standard eigh solver. Tree of FC basis block matrices: - (363, 357), data: False |-- (72, 69), data: True |-- (135, 135), data: True |-- (156, 153), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.012 Solver_block: 80 / 80 - Time: 0.318 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.333 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 2862/2862 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 363 Number of blocks in projector: 252 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 135 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 72 Use standard eigh solver. Tree of FC basis block matrices: - (363, 357), data: False |-- (72, 69), data: True |-- (135, 135), data: True |-- (156, 153), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:20:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:20:09]------------------------- 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): [4 4 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 1.679084395119232 0.969419827514187 6.647340749999992 b -1.679084395119228 0.969419827514187 6.647340749999992 c 0.000000000000002 -1.938839655028376 6.647340749999992 Atomic positions (fractional): 1 Cl 0.58156043239803 0.58156043239803 0.58156043239803 35.453 2 Cl 0.75162142291542 0.75162142291542 0.75162142291542 35.453 3 Zr 0.99991813135323 0.99991813135323 0.99991813135323 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.432675160953840 0.000000000000000 0.000000000000000 b -6.716337580476920 11.633037930170252 0.000000000000000 c 0.000000000000000 0.000000000000000 19.942022249999997 Atomic positions (fractional): 1 Cl 0.08333333333333 0.16666666666667 0.24822709906470 35.453 > 1 2 Cl 0.33333333333333 0.16666666666667 0.24822709906470 35.453 > 1 3 Cl 0.58333333333333 0.16666666666667 0.24822709906470 35.453 > 1 4 Cl 0.83333333333333 0.16666666666667 0.24822709906470 35.453 > 1 5 Cl 0.08333333333333 0.41666666666667 0.24822709906470 35.453 > 1 6 Cl 0.33333333333333 0.41666666666667 0.24822709906470 35.453 > 1 7 Cl 0.58333333333333 0.41666666666667 0.24822709906470 35.453 > 1 8 Cl 0.83333333333333 0.41666666666667 0.24822709906470 35.453 > 1 9 Cl 0.08333333333333 0.66666666666667 0.24822709906470 35.453 > 1 10 Cl 0.33333333333333 0.66666666666667 0.24822709906470 35.453 > 1 11 Cl 0.58333333333333 0.66666666666667 0.24822709906470 35.453 > 1 12 Cl 0.83333333333333 0.66666666666667 0.24822709906470 35.453 > 1 13 Cl 0.08333333333333 0.91666666666667 0.24822709906470 35.453 > 1 14 Cl 0.33333333333333 0.91666666666667 0.24822709906470 35.453 > 1 15 Cl 0.58333333333333 0.91666666666667 0.24822709906470 35.453 > 1 16 Cl 0.83333333333333 0.91666666666667 0.24822709906470 35.453 > 1 17 Cl 0.16666666666667 0.08333333333333 0.08495475624875 35.453 > 17 18 Cl 0.41666666666667 0.08333333333333 0.08495475624875 35.453 > 17 19 Cl 0.66666666666667 0.08333333333333 0.08495475624875 35.453 > 17 20 Cl 0.91666666666667 0.08333333333333 0.08495475624875 35.453 > 17 21 Cl 0.16666666666667 0.33333333333333 0.08495475624875 35.453 > 17 22 Cl 0.41666666666667 0.33333333333333 0.08495475624875 35.453 > 17 23 Cl 0.66666666666667 0.33333333333333 0.08495475624875 35.453 > 17 24 Cl 0.91666666666667 0.33333333333333 0.08495475624875 35.453 > 17 25 Cl 0.16666666666667 0.58333333333333 0.08495475624875 35.453 > 17 26 Cl 0.41666666666667 0.58333333333333 0.08495475624875 35.453 > 17 27 Cl 0.66666666666667 0.58333333333333 0.08495475624875 35.453 > 17 28 Cl 0.91666666666667 0.58333333333333 0.08495475624875 35.453 > 17 29 Cl 0.16666666666667 0.83333333333333 0.08495475624875 35.453 > 17 30 Cl 0.41666666666667 0.83333333333333 0.08495475624875 35.453 > 17 31 Cl 0.66666666666667 0.83333333333333 0.08495475624875 35.453 > 17 32 Cl 0.91666666666667 0.83333333333333 0.08495475624875 35.453 > 17 33 Cl 0.00000000000000 0.00000000000000 0.58156043239803 35.453 > 1 34 Cl 0.25000000000000 0.00000000000000 0.58156043239803 35.453 > 1 35 Cl 0.50000000000000 0.00000000000000 0.58156043239803 35.453 > 1 36 Cl 0.75000000000000 0.00000000000000 0.58156043239803 35.453 > 1 37 Cl 0.00000000000000 0.25000000000000 0.58156043239803 35.453 > 1 38 Cl 0.25000000000000 0.25000000000000 0.58156043239803 35.453 > 1 39 Cl 0.50000000000000 0.25000000000000 0.58156043239803 35.453 > 1 40 Cl 0.75000000000000 0.25000000000000 0.58156043239803 35.453 > 1 41 Cl 0.00000000000000 0.50000000000000 0.58156043239803 35.453 > 1 42 Cl 0.25000000000000 0.50000000000000 0.58156043239803 35.453 > 1 43 Cl 0.50000000000000 0.50000000000000 0.58156043239803 35.453 > 1 44 Cl 0.75000000000000 0.50000000000000 0.58156043239803 35.453 > 1 45 Cl 0.00000000000000 0.75000000000000 0.58156043239803 35.453 > 1 46 Cl 0.25000000000000 0.75000000000000 0.58156043239803 35.453 > 1 47 Cl 0.50000000000000 0.75000000000000 0.58156043239803 35.453 > 1 48 Cl 0.75000000000000 0.75000000000000 0.58156043239803 35.453 > 1 49 Cl 0.08333333333333 0.16666666666667 0.41828808958209 35.453 > 17 50 Cl 0.33333333333333 0.16666666666667 0.41828808958209 35.453 > 17 51 Cl 0.58333333333333 0.16666666666667 0.41828808958209 35.453 > 17 52 Cl 0.83333333333333 0.16666666666667 0.41828808958209 35.453 > 17 53 Cl 0.08333333333333 0.41666666666667 0.41828808958209 35.453 > 17 54 Cl 0.33333333333333 0.41666666666667 0.41828808958209 35.453 > 17 55 Cl 0.58333333333333 0.41666666666667 0.41828808958209 35.453 > 17 56 Cl 0.83333333333333 0.41666666666667 0.41828808958209 35.453 > 17 57 Cl 0.08333333333333 0.66666666666667 0.41828808958209 35.453 > 17 58 Cl 0.33333333333333 0.66666666666667 0.41828808958209 35.453 > 17 59 Cl 0.58333333333333 0.66666666666667 0.41828808958209 35.453 > 17 60 Cl 0.83333333333333 0.66666666666667 0.41828808958209 35.453 > 17 61 Cl 0.08333333333333 0.91666666666667 0.41828808958209 35.453 > 17 62 Cl 0.33333333333333 0.91666666666667 0.41828808958209 35.453 > 17 63 Cl 0.58333333333333 0.91666666666667 0.41828808958209 35.453 > 17 64 Cl 0.83333333333333 0.91666666666667 0.41828808958209 35.453 > 17 65 Cl 0.16666666666667 0.08333333333333 0.91489376573137 35.453 > 1 66 Cl 0.41666666666667 0.08333333333333 0.91489376573137 35.453 > 1 67 Cl 0.66666666666667 0.08333333333333 0.91489376573137 35.453 > 1 68 Cl 0.91666666666667 0.08333333333333 0.91489376573137 35.453 > 1 69 Cl 0.16666666666667 0.33333333333333 0.91489376573137 35.453 > 1 70 Cl 0.41666666666667 0.33333333333333 0.91489376573137 35.453 > 1 71 Cl 0.66666666666667 0.33333333333333 0.91489376573137 35.453 > 1 72 Cl 0.91666666666667 0.33333333333333 0.91489376573137 35.453 > 1 73 Cl 0.16666666666667 0.58333333333333 0.91489376573137 35.453 > 1 74 Cl 0.41666666666667 0.58333333333333 0.91489376573137 35.453 > 1 75 Cl 0.66666666666667 0.58333333333333 0.91489376573137 35.453 > 1 76 Cl 0.91666666666667 0.58333333333333 0.91489376573137 35.453 > 1 77 Cl 0.16666666666667 0.83333333333333 0.91489376573137 35.453 > 1 78 Cl 0.41666666666667 0.83333333333333 0.91489376573137 35.453 > 1 79 Cl 0.66666666666667 0.83333333333333 0.91489376573137 35.453 > 1 80 Cl 0.91666666666667 0.83333333333333 0.91489376573137 35.453 > 1 81 Cl 0.00000000000000 0.00000000000000 0.75162142291542 35.453 > 17 82 Cl 0.25000000000000 0.00000000000000 0.75162142291542 35.453 > 17 83 Cl 0.50000000000000 0.00000000000000 0.75162142291542 35.453 > 17 84 Cl 0.75000000000000 0.00000000000000 0.75162142291542 35.453 > 17 85 Cl 0.00000000000000 0.25000000000000 0.75162142291542 35.453 > 17 86 Cl 0.25000000000000 0.25000000000000 0.75162142291542 35.453 > 17 87 Cl 0.50000000000000 0.25000000000000 0.75162142291542 35.453 > 17 88 Cl 0.75000000000000 0.25000000000000 0.75162142291542 35.453 > 17 89 Cl 0.00000000000000 0.50000000000000 0.75162142291542 35.453 > 17 90 Cl 0.25000000000000 0.50000000000000 0.75162142291542 35.453 > 17 91 Cl 0.50000000000000 0.50000000000000 0.75162142291542 35.453 > 17 92 Cl 0.75000000000000 0.50000000000000 0.75162142291542 35.453 > 17 93 Cl 0.00000000000000 0.75000000000000 0.75162142291542 35.453 > 17 94 Cl 0.25000000000000 0.75000000000000 0.75162142291542 35.453 > 17 95 Cl 0.50000000000000 0.75000000000000 0.75162142291542 35.453 > 17 96 Cl 0.75000000000000 0.75000000000000 0.75162142291542 35.453 > 17 97 Zr 0.16666666666667 0.08333333333333 0.33325146468657 91.224 > 97 98 Zr 0.41666666666667 0.08333333333333 0.33325146468657 91.224 > 97 99 Zr 0.66666666666667 0.08333333333333 0.33325146468657 91.224 > 97 100 Zr 0.91666666666667 0.08333333333333 0.33325146468657 91.224 > 97 101 Zr 0.16666666666667 0.33333333333333 0.33325146468657 91.224 > 97 102 Zr 0.41666666666667 0.33333333333333 0.33325146468657 91.224 > 97 103 Zr 0.66666666666667 0.33333333333333 0.33325146468657 91.224 > 97 104 Zr 0.91666666666667 0.33333333333333 0.33325146468657 91.224 > 97 105 Zr 0.16666666666667 0.58333333333333 0.33325146468657 91.224 > 97 106 Zr 0.41666666666667 0.58333333333333 0.33325146468657 91.224 > 97 107 Zr 0.66666666666667 0.58333333333333 0.33325146468657 91.224 > 97 108 Zr 0.91666666666667 0.58333333333333 0.33325146468657 91.224 > 97 109 Zr 0.16666666666667 0.83333333333333 0.33325146468657 91.224 > 97 110 Zr 0.41666666666667 0.83333333333333 0.33325146468657 91.224 > 97 111 Zr 0.66666666666667 0.83333333333333 0.33325146468657 91.224 > 97 112 Zr 0.91666666666667 0.83333333333333 0.33325146468657 91.224 > 97 113 Zr 0.08333333333333 0.16666666666667 0.66658479801990 91.224 > 97 114 Zr 0.33333333333333 0.16666666666667 0.66658479801990 91.224 > 97 115 Zr 0.58333333333333 0.16666666666667 0.66658479801990 91.224 > 97 116 Zr 0.83333333333333 0.16666666666667 0.66658479801990 91.224 > 97 117 Zr 0.08333333333333 0.41666666666667 0.66658479801990 91.224 > 97 118 Zr 0.33333333333333 0.41666666666667 0.66658479801990 91.224 > 97 119 Zr 0.58333333333333 0.41666666666667 0.66658479801990 91.224 > 97 120 Zr 0.83333333333333 0.41666666666667 0.66658479801990 91.224 > 97 121 Zr 0.08333333333333 0.66666666666667 0.66658479801990 91.224 > 97 122 Zr 0.33333333333333 0.66666666666667 0.66658479801990 91.224 > 97 123 Zr 0.58333333333333 0.66666666666667 0.66658479801990 91.224 > 97 124 Zr 0.83333333333333 0.66666666666667 0.66658479801990 91.224 > 97 125 Zr 0.08333333333333 0.91666666666667 0.66658479801990 91.224 > 97 126 Zr 0.33333333333333 0.91666666666667 0.66658479801990 91.224 > 97 127 Zr 0.58333333333333 0.91666666666667 0.66658479801990 91.224 > 97 128 Zr 0.83333333333333 0.91666666666667 0.66658479801990 91.224 > 97 129 Zr 0.00000000000000 0.00000000000000 0.99991813135323 91.224 > 97 130 Zr 0.25000000000000 0.00000000000000 0.99991813135323 91.224 > 97 131 Zr 0.50000000000000 0.00000000000000 0.99991813135323 91.224 > 97 132 Zr 0.75000000000000 0.00000000000000 0.99991813135323 91.224 > 97 133 Zr 0.00000000000000 0.25000000000000 0.99991813135323 91.224 > 97 134 Zr 0.25000000000000 0.25000000000000 0.99991813135323 91.224 > 97 135 Zr 0.50000000000000 0.25000000000000 0.99991813135323 91.224 > 97 136 Zr 0.75000000000000 0.25000000000000 0.99991813135323 91.224 > 97 137 Zr 0.00000000000000 0.50000000000000 0.99991813135323 91.224 > 97 138 Zr 0.25000000000000 0.50000000000000 0.99991813135323 91.224 > 97 139 Zr 0.50000000000000 0.50000000000000 0.99991813135323 91.224 > 97 140 Zr 0.75000000000000 0.50000000000000 0.99991813135323 91.224 > 97 141 Zr 0.00000000000000 0.75000000000000 0.99991813135323 91.224 > 97 142 Zr 0.25000000000000 0.75000000000000 0.99991813135323 91.224 > 97 143 Zr 0.50000000000000 0.75000000000000 0.99991813135323 91.224 > 97 144 Zr 0.75000000000000 0.75000000000000 0.99991813135323 91.224 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.7005064 -0.0000000 0.0000000 0.0000000 11.7005064 0.0000000 0.0000000 0.0000000 3.6825896 -------------------------- Born effective charges -------------------------- 1 Cl -0.5166793 0.0000000 0.0000000 -0.0000000 -0.5166793 0.0000000 0.0000000 0.0000000 -0.4016964 2 Cl -0.5206162 -0.0000000 0.0000000 0.0000000 -0.5206162 0.0000000 0.0000000 0.0000000 -0.3910749 3 Zr 1.0372955 -0.0000000 0.0000000 -0.0000000 1.0372955 0.0000000 0.0000000 0.0000000 0.7927713 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:20:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:20:18]------------------------- 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): [4 4 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 1.679084395119232 0.969419827514187 6.647340749999992 b -1.679084395119228 0.969419827514187 6.647340749999992 c 0.000000000000002 -1.938839655028376 6.647340749999992 Atomic positions (fractional): 1 Cl 0.58156043239803 0.58156043239803 0.58156043239803 35.453 2 Cl 0.75162142291542 0.75162142291542 0.75162142291542 35.453 3 Zr 0.99991813135323 0.99991813135323 0.99991813135323 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.432675160953840 0.000000000000000 0.000000000000000 b -6.716337580476920 11.633037930170252 0.000000000000000 c 0.000000000000000 0.000000000000000 19.942022249999997 Atomic positions (fractional): 1 Cl 0.08333333333333 0.16666666666667 0.24822709906470 35.453 > 1 2 Cl 0.33333333333333 0.16666666666667 0.24822709906470 35.453 > 1 3 Cl 0.58333333333333 0.16666666666667 0.24822709906470 35.453 > 1 4 Cl 0.83333333333333 0.16666666666667 0.24822709906470 35.453 > 1 5 Cl 0.08333333333333 0.41666666666667 0.24822709906470 35.453 > 1 6 Cl 0.33333333333333 0.41666666666667 0.24822709906470 35.453 > 1 7 Cl 0.58333333333333 0.41666666666667 0.24822709906470 35.453 > 1 8 Cl 0.83333333333333 0.41666666666667 0.24822709906470 35.453 > 1 9 Cl 0.08333333333333 0.66666666666667 0.24822709906470 35.453 > 1 10 Cl 0.33333333333333 0.66666666666667 0.24822709906470 35.453 > 1 11 Cl 0.58333333333333 0.66666666666667 0.24822709906470 35.453 > 1 12 Cl 0.83333333333333 0.66666666666667 0.24822709906470 35.453 > 1 13 Cl 0.08333333333333 0.91666666666667 0.24822709906470 35.453 > 1 14 Cl 0.33333333333333 0.91666666666667 0.24822709906470 35.453 > 1 15 Cl 0.58333333333333 0.91666666666667 0.24822709906470 35.453 > 1 16 Cl 0.83333333333333 0.91666666666667 0.24822709906470 35.453 > 1 17 Cl 0.16666666666667 0.08333333333333 0.08495475624875 35.453 > 17 18 Cl 0.41666666666667 0.08333333333333 0.08495475624875 35.453 > 17 19 Cl 0.66666666666667 0.08333333333333 0.08495475624875 35.453 > 17 20 Cl 0.91666666666667 0.08333333333333 0.08495475624875 35.453 > 17 21 Cl 0.16666666666667 0.33333333333333 0.08495475624875 35.453 > 17 22 Cl 0.41666666666667 0.33333333333333 0.08495475624875 35.453 > 17 23 Cl 0.66666666666667 0.33333333333333 0.08495475624875 35.453 > 17 24 Cl 0.91666666666667 0.33333333333333 0.08495475624875 35.453 > 17 25 Cl 0.16666666666667 0.58333333333333 0.08495475624875 35.453 > 17 26 Cl 0.41666666666667 0.58333333333333 0.08495475624875 35.453 > 17 27 Cl 0.66666666666667 0.58333333333333 0.08495475624875 35.453 > 17 28 Cl 0.91666666666667 0.58333333333333 0.08495475624875 35.453 > 17 29 Cl 0.16666666666667 0.83333333333333 0.08495475624875 35.453 > 17 30 Cl 0.41666666666667 0.83333333333333 0.08495475624875 35.453 > 17 31 Cl 0.66666666666667 0.83333333333333 0.08495475624875 35.453 > 17 32 Cl 0.91666666666667 0.83333333333333 0.08495475624875 35.453 > 17 33 Cl 0.00000000000000 0.00000000000000 0.58156043239803 35.453 > 1 34 Cl 0.25000000000000 0.00000000000000 0.58156043239803 35.453 > 1 35 Cl 0.50000000000000 0.00000000000000 0.58156043239803 35.453 > 1 36 Cl 0.75000000000000 0.00000000000000 0.58156043239803 35.453 > 1 37 Cl 0.00000000000000 0.25000000000000 0.58156043239803 35.453 > 1 38 Cl 0.25000000000000 0.25000000000000 0.58156043239803 35.453 > 1 39 Cl 0.50000000000000 0.25000000000000 0.58156043239803 35.453 > 1 40 Cl 0.75000000000000 0.25000000000000 0.58156043239803 35.453 > 1 41 Cl 0.00000000000000 0.50000000000000 0.58156043239803 35.453 > 1 42 Cl 0.25000000000000 0.50000000000000 0.58156043239803 35.453 > 1 43 Cl 0.50000000000000 0.50000000000000 0.58156043239803 35.453 > 1 44 Cl 0.75000000000000 0.50000000000000 0.58156043239803 35.453 > 1 45 Cl 0.00000000000000 0.75000000000000 0.58156043239803 35.453 > 1 46 Cl 0.25000000000000 0.75000000000000 0.58156043239803 35.453 > 1 47 Cl 0.50000000000000 0.75000000000000 0.58156043239803 35.453 > 1 48 Cl 0.75000000000000 0.75000000000000 0.58156043239803 35.453 > 1 49 Cl 0.08333333333333 0.16666666666667 0.41828808958209 35.453 > 17 50 Cl 0.33333333333333 0.16666666666667 0.41828808958209 35.453 > 17 51 Cl 0.58333333333333 0.16666666666667 0.41828808958209 35.453 > 17 52 Cl 0.83333333333333 0.16666666666667 0.41828808958209 35.453 > 17 53 Cl 0.08333333333333 0.41666666666667 0.41828808958209 35.453 > 17 54 Cl 0.33333333333333 0.41666666666667 0.41828808958209 35.453 > 17 55 Cl 0.58333333333333 0.41666666666667 0.41828808958209 35.453 > 17 56 Cl 0.83333333333333 0.41666666666667 0.41828808958209 35.453 > 17 57 Cl 0.08333333333333 0.66666666666667 0.41828808958209 35.453 > 17 58 Cl 0.33333333333333 0.66666666666667 0.41828808958209 35.453 > 17 59 Cl 0.58333333333333 0.66666666666667 0.41828808958209 35.453 > 17 60 Cl 0.83333333333333 0.66666666666667 0.41828808958209 35.453 > 17 61 Cl 0.08333333333333 0.91666666666667 0.41828808958209 35.453 > 17 62 Cl 0.33333333333333 0.91666666666667 0.41828808958209 35.453 > 17 63 Cl 0.58333333333333 0.91666666666667 0.41828808958209 35.453 > 17 64 Cl 0.83333333333333 0.91666666666667 0.41828808958209 35.453 > 17 65 Cl 0.16666666666667 0.08333333333333 0.91489376573137 35.453 > 1 66 Cl 0.41666666666667 0.08333333333333 0.91489376573137 35.453 > 1 67 Cl 0.66666666666667 0.08333333333333 0.91489376573137 35.453 > 1 68 Cl 0.91666666666667 0.08333333333333 0.91489376573137 35.453 > 1 69 Cl 0.16666666666667 0.33333333333333 0.91489376573137 35.453 > 1 70 Cl 0.41666666666667 0.33333333333333 0.91489376573137 35.453 > 1 71 Cl 0.66666666666667 0.33333333333333 0.91489376573137 35.453 > 1 72 Cl 0.91666666666667 0.33333333333333 0.91489376573137 35.453 > 1 73 Cl 0.16666666666667 0.58333333333333 0.91489376573137 35.453 > 1 74 Cl 0.41666666666667 0.58333333333333 0.91489376573137 35.453 > 1 75 Cl 0.66666666666667 0.58333333333333 0.91489376573137 35.453 > 1 76 Cl 0.91666666666667 0.58333333333333 0.91489376573137 35.453 > 1 77 Cl 0.16666666666667 0.83333333333333 0.91489376573137 35.453 > 1 78 Cl 0.41666666666667 0.83333333333333 0.91489376573137 35.453 > 1 79 Cl 0.66666666666667 0.83333333333333 0.91489376573137 35.453 > 1 80 Cl 0.91666666666667 0.83333333333333 0.91489376573137 35.453 > 1 81 Cl 0.00000000000000 0.00000000000000 0.75162142291542 35.453 > 17 82 Cl 0.25000000000000 0.00000000000000 0.75162142291542 35.453 > 17 83 Cl 0.50000000000000 0.00000000000000 0.75162142291542 35.453 > 17 84 Cl 0.75000000000000 0.00000000000000 0.75162142291542 35.453 > 17 85 Cl 0.00000000000000 0.25000000000000 0.75162142291542 35.453 > 17 86 Cl 0.25000000000000 0.25000000000000 0.75162142291542 35.453 > 17 87 Cl 0.50000000000000 0.25000000000000 0.75162142291542 35.453 > 17 88 Cl 0.75000000000000 0.25000000000000 0.75162142291542 35.453 > 17 89 Cl 0.00000000000000 0.50000000000000 0.75162142291542 35.453 > 17 90 Cl 0.25000000000000 0.50000000000000 0.75162142291542 35.453 > 17 91 Cl 0.50000000000000 0.50000000000000 0.75162142291542 35.453 > 17 92 Cl 0.75000000000000 0.50000000000000 0.75162142291542 35.453 > 17 93 Cl 0.00000000000000 0.75000000000000 0.75162142291542 35.453 > 17 94 Cl 0.25000000000000 0.75000000000000 0.75162142291542 35.453 > 17 95 Cl 0.50000000000000 0.75000000000000 0.75162142291542 35.453 > 17 96 Cl 0.75000000000000 0.75000000000000 0.75162142291542 35.453 > 17 97 Zr 0.16666666666667 0.08333333333333 0.33325146468657 91.224 > 97 98 Zr 0.41666666666667 0.08333333333333 0.33325146468657 91.224 > 97 99 Zr 0.66666666666667 0.08333333333333 0.33325146468657 91.224 > 97 100 Zr 0.91666666666667 0.08333333333333 0.33325146468657 91.224 > 97 101 Zr 0.16666666666667 0.33333333333333 0.33325146468657 91.224 > 97 102 Zr 0.41666666666667 0.33333333333333 0.33325146468657 91.224 > 97 103 Zr 0.66666666666667 0.33333333333333 0.33325146468657 91.224 > 97 104 Zr 0.91666666666667 0.33333333333333 0.33325146468657 91.224 > 97 105 Zr 0.16666666666667 0.58333333333333 0.33325146468657 91.224 > 97 106 Zr 0.41666666666667 0.58333333333333 0.33325146468657 91.224 > 97 107 Zr 0.66666666666667 0.58333333333333 0.33325146468657 91.224 > 97 108 Zr 0.91666666666667 0.58333333333333 0.33325146468657 91.224 > 97 109 Zr 0.16666666666667 0.83333333333333 0.33325146468657 91.224 > 97 110 Zr 0.41666666666667 0.83333333333333 0.33325146468657 91.224 > 97 111 Zr 0.66666666666667 0.83333333333333 0.33325146468657 91.224 > 97 112 Zr 0.91666666666667 0.83333333333333 0.33325146468657 91.224 > 97 113 Zr 0.08333333333333 0.16666666666667 0.66658479801990 91.224 > 97 114 Zr 0.33333333333333 0.16666666666667 0.66658479801990 91.224 > 97 115 Zr 0.58333333333333 0.16666666666667 0.66658479801990 91.224 > 97 116 Zr 0.83333333333333 0.16666666666667 0.66658479801990 91.224 > 97 117 Zr 0.08333333333333 0.41666666666667 0.66658479801990 91.224 > 97 118 Zr 0.33333333333333 0.41666666666667 0.66658479801990 91.224 > 97 119 Zr 0.58333333333333 0.41666666666667 0.66658479801990 91.224 > 97 120 Zr 0.83333333333333 0.41666666666667 0.66658479801990 91.224 > 97 121 Zr 0.08333333333333 0.66666666666667 0.66658479801990 91.224 > 97 122 Zr 0.33333333333333 0.66666666666667 0.66658479801990 91.224 > 97 123 Zr 0.58333333333333 0.66666666666667 0.66658479801990 91.224 > 97 124 Zr 0.83333333333333 0.66666666666667 0.66658479801990 91.224 > 97 125 Zr 0.08333333333333 0.91666666666667 0.66658479801990 91.224 > 97 126 Zr 0.33333333333333 0.91666666666667 0.66658479801990 91.224 > 97 127 Zr 0.58333333333333 0.91666666666667 0.66658479801990 91.224 > 97 128 Zr 0.83333333333333 0.91666666666667 0.66658479801990 91.224 > 97 129 Zr 0.00000000000000 0.00000000000000 0.99991813135323 91.224 > 97 130 Zr 0.25000000000000 0.00000000000000 0.99991813135323 91.224 > 97 131 Zr 0.50000000000000 0.00000000000000 0.99991813135323 91.224 > 97 132 Zr 0.75000000000000 0.00000000000000 0.99991813135323 91.224 > 97 133 Zr 0.00000000000000 0.25000000000000 0.99991813135323 91.224 > 97 134 Zr 0.25000000000000 0.25000000000000 0.99991813135323 91.224 > 97 135 Zr 0.50000000000000 0.25000000000000 0.99991813135323 91.224 > 97 136 Zr 0.75000000000000 0.25000000000000 0.99991813135323 91.224 > 97 137 Zr 0.00000000000000 0.50000000000000 0.99991813135323 91.224 > 97 138 Zr 0.25000000000000 0.50000000000000 0.99991813135323 91.224 > 97 139 Zr 0.50000000000000 0.50000000000000 0.99991813135323 91.224 > 97 140 Zr 0.75000000000000 0.50000000000000 0.99991813135323 91.224 > 97 141 Zr 0.00000000000000 0.75000000000000 0.99991813135323 91.224 > 97 142 Zr 0.25000000000000 0.75000000000000 0.99991813135323 91.224 > 97 143 Zr 0.50000000000000 0.75000000000000 0.99991813135323 91.224 > 97 144 Zr 0.75000000000000 0.75000000000000 0.99991813135323 91.224 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.7005064 -0.0000000 0.0000000 0.0000000 11.7005064 0.0000000 0.0000000 0.0000000 3.6825896 -------------------------- Born effective charges -------------------------- 1 Cl -0.5166793 0.0000000 0.0000000 -0.0000000 -0.5166793 0.0000000 0.0000000 0.0000000 -0.4016964 2 Cl -0.5206162 -0.0000000 0.0000000 0.0000000 -0.5206162 0.0000000 0.0000000 0.0000000 -0.3910749 3 Zr 1.0372955 -0.0000000 0.0000000 -0.0000000 1.0372955 0.0000000 0.0000000 0.0000000 0.7927713 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 17 17 17 ] 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: 1.03, Number of G-points: 295, Lambda: 0.32 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/489) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 489 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 6.052 ( 0.000 0.000 0.000) 0.000 6.052 ( 0.000 -0.000 0.000) 0.000 8.002 ( 0.000 -0.000 0.000) 0.000 8.002 ( 0.000 -0.000 0.000) 0.000 8.080 ( -0.000 -0.000 0.000) 0.000 10.488 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/489) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 15.074 8.703 2.753) 17.623 0.747 ( 31.681 18.291 -0.070) 36.582 1.156 ( 48.469 27.983 0.416) 55.968 6.071 ( 1.612 0.931 0.029) 1.862 6.147 ( 7.833 4.523 -0.101) 9.046 7.773 ( -13.362 -7.715 -0.147) 15.430 8.004 ( 0.214 0.124 -0.006) 0.247 8.389 ( 12.101 6.987 -0.633) 13.988 10.434 ( -4.802 -2.773 0.875) 5.614 ======================= Grid point 2 (3/489) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 22.820 13.175 1.343) 26.385 1.472 ( 30.241 17.460 -0.085) 34.920 2.245 ( 44.282 25.566 0.283) 51.133 6.125 ( 3.009 1.737 0.054) 3.475 6.393 ( 12.676 7.318 -0.088) 14.637 7.480 ( -11.383 -6.572 -0.036) 13.144 8.011 ( 0.360 0.208 -0.013) 0.416 8.644 ( 9.763 5.637 -0.818) 11.304 10.275 ( -8.814 -5.089 0.800) 10.209 ======================= Grid point 3 (4/489) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 28.414 16.405 0.249) 32.811 2.152 ( 27.873 16.093 -0.106) 32.186 3.207 ( 37.712 21.773 0.044) 43.546 6.208 ( 4.003 2.311 0.072) 4.622 6.708 ( 13.670 7.892 0.044) 15.785 7.259 ( -7.193 -4.153 0.130) 8.307 8.020 ( 0.387 0.223 -0.023) 0.447 8.835 ( 6.751 3.898 -1.125) 7.876 10.036 ( -11.680 -6.744 0.956) 13.521 ======================= Grid point 4 (5/489) ======================= q-point: ( 0.24 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 31.045 17.924 -0.520) 35.851 2.766 ( 24.598 14.202 -0.129) 28.404 3.991 ( 29.191 16.854 -0.289) 33.709 6.309 ( 4.461 2.575 0.082) 5.151 7.006 ( 11.279 6.512 0.217) 13.026 7.159 ( -1.220 -0.704 0.515) 1.500 8.028 ( 0.281 0.162 -0.031) 0.326 8.951 ( 3.493 2.017 -1.434) 4.280 9.748 ( -12.946 -7.475 1.092) 14.989 ======================= Grid point 5 (6/489) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.776 ( 30.922 17.853 -1.026) 35.720 3.293 ( 20.422 11.791 -0.144) 23.582 4.563 ( 19.929 11.506 -0.618) 23.020 6.413 ( 4.319 2.494 0.083) 4.988 7.192 ( 5.066 2.925 0.257) 5.855 7.229 ( 5.967 3.445 1.256) 7.004 8.033 ( 0.094 0.054 -0.033) 0.113 8.992 ( 0.572 0.330 -1.631) 1.760 9.454 ( -12.069 -6.968 1.005) 13.973 ======================= Grid point 6 (7/489) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.465 ( 27.911 16.115 -1.267) 32.254 3.713 ( 15.374 8.876 -0.138) 17.753 4.930 ( 11.995 6.925 -0.746) 13.871 6.506 ( 3.593 2.075 0.071) 4.150 7.302 ( 0.318 0.184 1.208) 1.262 7.353 ( 7.508 4.335 0.987) 8.726 8.033 ( -0.073 -0.042 -0.028) 0.088 8.975 ( -1.424 -0.822 -1.576) 2.277 9.209 ( -8.794 -5.077 0.610) 10.173 ======================= Grid point 7 (8/489) ======================= q-point: ( 0.41 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.005 ( 9.570 5.525 -0.102) 11.051 4.042 ( 20.935 12.087 -1.147) 24.201 5.137 ( 6.294 3.634 -0.579) 7.291 6.577 ( 2.376 1.372 0.049) 2.744 7.245 ( -4.619 -2.667 1.372) 5.508 7.535 ( 7.001 4.042 0.794) 8.123 8.030 ( -0.129 -0.074 -0.017) 0.149 8.927 ( -2.068 -1.194 -1.160) 2.655 9.055 ( -4.456 -2.573 0.150) 5.147 ======================= Grid point 8 (9/489) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.155 ( 3.251 1.877 -0.038) 3.754 4.391 ( 8.208 4.739 -0.498) 9.490 5.231 ( 1.979 1.143 -0.213) 2.295 6.615 ( 0.830 0.479 0.017) 0.959 7.145 ( -3.000 -1.732 0.622) 3.519 7.657 ( 2.814 1.625 0.329) 3.266 8.027 ( -0.060 -0.035 -0.006) 0.070 8.885 ( -1.038 -0.599 -0.432) 1.274 8.993 ( -1.173 -0.677 -0.015) 1.355 ======================= Grid point 18 (10/489) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( -0.000 16.689 5.800) 17.668 0.752 ( -0.000 36.524 0.933) 36.536 1.155 ( -0.000 55.923 0.133) 55.923 6.069 ( -0.000 1.816 -0.265) 1.835 6.147 ( -0.000 9.089 0.092) 9.089 7.772 ( 0.000 -15.391 -0.385) 15.395 8.005 ( -0.000 0.265 0.113) 0.288 8.386 ( -0.000 14.097 -1.258) 14.153 10.437 ( -0.000 -5.807 1.691) 6.048 ======================= Grid point 19 (11/489) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 11.481 20.473 3.515) 23.734 1.291 ( 17.705 31.232 0.481) 35.904 1.959 ( 26.331 45.285 0.212) 52.384 6.107 ( 1.692 2.654 -0.230) 3.156 6.317 ( 6.678 11.789 0.068) 13.549 7.551 ( -7.018 -12.281 -0.250) 14.147 8.012 ( 0.262 0.562 0.102) 0.628 8.576 ( 6.025 10.417 -1.282) 12.102 10.331 ( -4.571 -7.909 1.325) 9.231 ======================= Grid point 20 (12/489) ======================= q-point: ( 0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 19.818 22.979 1.475) 30.380 1.934 ( 21.323 26.500 0.212) 34.014 2.875 ( 30.686 34.323 0.062) 46.040 6.178 ( 2.902 3.471 -0.153) 4.526 6.594 ( 10.358 11.919 0.133) 15.791 7.320 ( -6.629 -8.319 -0.098) 10.638 8.025 ( 0.173 1.064 0.073) 1.081 8.767 ( 6.008 6.595 -1.494) 9.046 10.133 ( -8.211 -9.460 1.328) 12.597 ======================= Grid point 21 (13/489) ======================= q-point: ( 0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 25.114 23.612 0.185) 34.472 2.556 ( 20.751 22.943 0.086) 30.935 3.692 ( 27.704 24.942 -0.252) 37.279 6.274 ( 3.556 4.174 -0.105) 5.484 6.894 ( 10.563 9.957 0.304) 14.519 7.171 ( -2.725 -4.056 0.202) 4.890 8.039 ( -0.158 1.535 0.055) 1.544 8.903 ( 4.155 3.354 -1.768) 5.625 9.870 ( -10.583 -10.161 1.434) 14.742 ======================= Grid point 22 (14/489) ======================= q-point: ( 0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 27.509 22.573 -0.610) 35.590 3.115 ( 18.149 19.733 0.016) 26.810 4.332 ( 21.431 16.320 -0.623) 26.944 6.382 ( 3.552 4.715 -0.080) 5.904 7.132 ( 5.453 3.587 0.033) 6.527 7.166 ( 5.090 3.054 1.222) 6.060 8.049 ( -0.605 1.878 0.047) 1.974 8.970 ( 1.807 0.734 -1.972) 2.774 9.579 ( -11.197 -9.763 1.382) 14.920 ======================= Grid point 23 (15/489) ======================= q-point: ( 0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( 27.115 20.002 -1.040) 33.710 3.583 ( 14.147 16.488 -0.019) 21.725 4.771 ( 14.552 9.058 -0.858) 17.163 6.489 ( 2.854 5.093 -0.077) 5.839 7.252 ( 7.015 2.705 0.622) 7.544 7.297 ( 2.891 2.247 1.451) 3.939 8.056 ( -1.023 2.157 0.054) 2.388 8.974 ( -0.228 -1.050 -1.975) 2.248 9.306 ( -9.483 -8.059 1.006) 12.485 ======================= Grid point 24 (16/489) ======================= q-point: ( 0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.784 ( 23.414 15.631 -1.110) 28.174 3.937 ( 9.041 13.055 -0.021) 15.880 5.036 ( 9.040 3.925 -0.797) 9.888 6.581 ( 1.517 5.372 -0.097) 5.583 7.296 ( -3.024 -1.599 1.648) 3.797 7.428 ( 8.502 2.340 0.799) 8.854 8.059 ( -1.318 2.564 0.074) 2.884 8.938 ( -1.347 -1.826 -1.674) 2.819 9.105 ( -5.700 -5.409 0.440) 7.870 ======================= Grid point 25 (17/489) ======================= q-point: ( 0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.158 ( 3.116 9.413 0.032) 9.915 4.250 ( 14.839 8.758 -0.743) 17.247 5.177 ( 4.905 0.548 -0.489) 4.960 6.647 ( -0.405 5.631 -0.130) 5.647 7.194 ( -4.948 -3.052 1.324) 5.963 7.577 ( 6.399 -0.286 0.472) 6.422 8.063 ( -1.573 3.143 0.087) 3.515 8.892 ( -1.153 -1.598 -1.044) 2.230 9.000 ( -1.784 -3.006 0.085) 3.496 ======================= Grid point 26 (18/489) ======================= q-point: (-0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.233 ( -3.270 5.666 0.086) 6.543 4.433 ( 0.472 -0.426 0.119) 0.647 5.222 ( 1.211 -1.892 -0.086) 2.248 6.673 ( -2.933 5.136 -0.110) 5.916 7.124 ( -0.055 -0.545 0.197) 0.582 7.633 ( 1.933 -3.581 -0.079) 4.070 8.065 ( -1.941 3.324 0.049) 3.849 8.872 ( 0.557 -0.529 -0.208) 0.796 8.971 ( 0.855 -1.471 0.063) 1.702 ======================= Grid point 27 (19/489) ======================= q-point: (-0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.158 ( -9.709 1.981 0.138) 9.910 4.258 ( -14.769 -8.371 0.942) 17.002 5.180 ( -2.760 -3.891 0.297) 4.779 6.647 ( -4.681 3.221 -0.094) 5.683 7.184 ( 4.787 2.548 -0.887) 5.495 7.573 ( -3.130 -5.727 -0.589) 6.553 8.062 ( -1.932 2.894 0.019) 3.480 8.899 ( 2.303 0.381 0.547) 2.397 9.000 ( 3.413 0.012 0.079) 3.414 ======================= Grid point 28 (20/489) ======================= q-point: (-0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.794 ( -25.176 -12.505 1.218) 28.137 3.938 ( -15.844 -1.323 0.211) 15.900 5.042 ( -7.814 -5.822 0.543) 9.760 6.580 ( -5.415 1.417 -0.133) 5.599 7.283 ( 2.888 1.803 -1.157) 3.596 7.421 ( -6.359 -6.169 -0.831) 8.899 8.059 ( -1.549 2.389 0.035) 2.847 8.950 ( 2.500 0.373 1.053) 2.738 9.102 ( 7.312 2.136 -0.191) 7.620 ======================= Grid point 29 (21/489) ======================= q-point: (-0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.167 ( -30.947 -13.610 1.126) 33.826 3.584 ( -21.369 -4.046 0.215) 21.749 4.777 ( -15.123 -8.079 0.548) 17.154 6.488 ( -5.830 0.122 -0.154) 5.833 7.247 ( -5.769 -4.718 -0.553) 7.473 7.286 ( -3.291 -1.243 -1.042) 3.669 8.056 ( -1.350 1.935 0.052) 2.360 8.989 ( 1.148 -0.269 1.211) 1.690 9.299 ( 11.494 4.084 -0.564) 12.211 ======================= Grid point 30 (22/489) ======================= q-point: (-0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( -33.477 -12.739 0.789) 35.827 3.116 ( -26.184 -5.913 0.200) 26.844 4.336 ( -24.939 -10.432 0.328) 27.035 6.382 ( -5.848 -0.658 -0.149) 5.887 7.133 ( -5.926 -2.871 0.364) 6.595 7.155 ( -4.856 -2.784 -1.256) 5.736 8.049 ( -1.325 1.433 0.054) 1.952 8.983 ( -1.497 -1.175 1.062) 2.179 9.569 ( 13.925 4.757 -0.707) 14.732 ======================= Grid point 31 (23/489) ======================= q-point: (-0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -33.311 -10.227 0.324) 34.847 2.556 ( -30.266 -6.595 0.167) 30.977 3.694 ( -35.563 -11.536 0.060) 37.388 6.274 ( -5.383 -0.911 -0.122) 5.461 6.893 ( -13.863 -4.187 -0.051) 14.482 7.169 ( 5.014 0.452 -0.266) 5.041 8.038 ( -1.254 0.869 0.044) 1.526 8.914 ( -4.974 -1.912 0.751) 5.381 9.861 ( 14.036 4.056 -0.589) 14.623 ======================= Grid point 32 (24/489) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -30.328 -6.032 -0.117) 30.923 1.933 ( -33.635 -5.378 0.113) 34.063 2.875 ( -45.167 -9.367 -0.088) 46.128 6.179 ( -4.451 -0.666 -0.074) 4.501 6.593 ( -15.454 -3.069 0.035) 15.756 7.320 ( 10.577 1.669 -0.055) 10.708 8.024 ( -1.011 0.338 0.026) 1.066 8.776 ( -8.697 -1.895 0.389) 8.910 10.125 ( 12.241 2.361 -0.340) 12.471 ======================= Grid point 33 (25/489) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -24.325 0.000 0.000) 24.325 1.289 ( -35.964 0.000 0.000) 35.964 1.958 ( -52.452 0.000 0.000) 52.452 6.108 ( -3.142 0.000 0.000) 3.142 6.317 ( -13.525 0.000 0.000) 13.525 7.552 ( 14.181 -0.000 -0.000) 14.181 8.012 ( -0.619 0.000 0.000) 0.619 8.582 ( -11.965 0.000 0.000) 11.965 10.325 ( 8.989 -0.000 -0.000) 8.989 ======================= Grid point 36 (26/489) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -0.000 25.782 3.807) 26.062 1.481 ( -0.000 34.876 0.894) 34.887 2.242 ( -0.000 51.097 -0.007) 51.097 6.121 ( -0.000 3.396 -0.481) 3.430 6.396 ( -0.000 14.693 0.262) 14.695 7.476 ( 0.000 -13.198 -0.379) 13.204 8.013 ( -0.000 0.449 0.206) 0.494 8.636 ( -0.000 11.326 -1.594) 11.437 10.282 ( 0.000 -10.280 1.551) 10.396 ======================= Grid point 37 (27/489) ======================= q-point: ( 0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 9.242 28.774 2.423) 30.318 1.940 ( 11.833 31.866 0.672) 33.999 2.873 ( 14.569 43.670 -0.096) 46.036 6.174 ( 1.842 4.089 -0.467) 4.508 6.597 ( 4.963 15.011 0.330) 15.814 7.317 ( -3.697 -10.045 -0.315) 10.708 8.027 ( 0.719 0.747 0.200) 1.056 8.762 ( 2.725 8.503 -1.824) 9.113 10.137 ( -4.117 -11.842 1.632) 12.643 ======================= Grid point 38 (28/489) ======================= q-point: ( 0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 16.277 29.323 0.994) 33.552 2.497 ( 15.917 28.166 0.415) 32.355 3.567 ( 19.108 32.939 -0.311) 38.081 6.262 ( 3.093 4.883 -0.376) 5.792 6.852 ( 7.333 12.908 0.434) 14.852 7.172 ( -2.970 -5.592 -0.060) 6.331 8.052 ( 0.710 1.415 0.166) 1.592 8.875 ( 2.824 4.862 -2.066) 5.989 9.917 ( -7.272 -12.518 1.717) 14.579 ======================= Grid point 39 (29/489) ======================= q-point: ( 0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 20.840 27.761 -0.041) 34.713 3.047 ( 15.771 24.866 0.244) 29.447 4.172 ( 17.817 22.042 -0.640) 28.349 6.374 ( 3.573 5.780 -0.298) 6.802 7.086 ( 5.087 6.275 0.101) 8.079 7.126 ( 2.525 1.809 0.928) 3.242 8.078 ( 0.124 2.134 0.143) 2.143 8.942 ( 1.720 1.573 -2.248) 3.238 9.651 ( -9.064 -12.164 1.663) 15.260 ======================= Grid point 40 (30/489) ======================= q-point: ( 0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.937 ( 22.828 24.519 -0.676) 33.507 3.540 ( 13.231 21.724 0.138) 25.437 4.622 ( 13.824 12.423 -0.908) 18.608 6.497 ( 3.233 6.700 -0.250) 7.444 7.169 ( 5.005 2.096 0.476) 5.447 7.274 ( 3.941 4.507 1.372) 6.143 8.099 ( -0.613 2.743 0.141) 2.814 8.956 ( 0.331 -0.823 -2.256) 2.424 9.378 ( -8.956 -10.633 1.299) 13.962 ======================= Grid point 41 (31/489) ======================= q-point: ( 0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.556 ( 21.950 19.708 -0.938) 29.514 3.942 ( 9.078 18.485 0.079) 20.594 4.911 ( 9.715 5.347 -0.917) 11.127 6.617 ( 2.147 7.575 -0.241) 7.877 7.307 ( 6.761 2.199 0.697) 7.143 7.330 ( -0.252 0.103 1.737) 1.758 8.114 ( -1.148 3.340 0.162) 3.535 8.930 ( -0.696 -2.062 -2.013) 2.964 9.147 ( -6.572 -8.072 0.678) 10.431 ======================= Grid point 42 (32/489) ======================= q-point: ( 0.47 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.071 ( 17.227 13.068 -0.806) 21.638 4.225 ( 3.760 15.024 0.066) 15.487 5.079 ( 6.436 0.835 -0.664) 6.524 6.721 ( 0.506 8.447 -0.272) 8.466 7.259 ( -5.114 -2.935 1.758) 6.153 7.455 ( 6.982 -0.078 0.508) 7.001 8.129 ( -1.444 3.973 0.181) 4.231 8.887 ( -0.918 -2.181 -1.506) 2.805 8.997 ( -2.811 -5.380 0.184) 6.073 ======================= Grid point 43 (33/489) ======================= q-point: ( 0.53 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.372 ( -1.806 10.933 -0.078) 11.081 4.382 ( 6.667 4.998 -0.076) 8.333 5.158 ( 3.505 -2.015 -0.303) 4.054 6.798 ( -2.211 9.070 -0.253) 9.339 7.142 ( -3.818 -2.690 0.997) 4.776 7.539 ( 4.262 -3.256 0.103) 5.364 8.142 ( -1.974 4.171 0.124) 4.616 8.855 ( 0.055 -1.430 -0.754) 1.618 8.935 ( 0.427 -3.461 0.050) 3.488 ======================= Grid point 44 (34/489) ======================= q-point: (-0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.371 ( -8.542 6.517 -0.033) 10.744 4.390 ( -7.115 -2.534 0.672) 7.583 5.161 ( 0.311 -3.891 0.045) 3.904 6.800 ( -6.686 6.679 0.011) 9.451 7.130 ( 3.312 1.306 -0.328) 3.575 7.535 ( 0.362 -5.438 -0.314) 5.459 8.141 ( -2.705 3.720 0.013) 4.599 8.862 ( 1.898 -0.400 -0.011) 1.940 8.935 ( 2.788 -2.071 0.139) 3.476 ======================= Grid point 45 (35/489) ======================= q-point: (-0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.087 ( -19.620 -8.396 0.890) 21.359 4.227 ( -14.911 4.187 0.219) 15.489 5.088 ( -3.658 -5.065 0.303) 6.255 6.723 ( -7.661 3.894 -0.034) 8.594 7.234 ( 4.810 2.774 -0.892) 5.624 7.444 ( -3.675 -6.070 -0.584) 7.120 8.127 ( -2.704 3.174 -0.012) 4.170 8.905 ( 2.928 -0.036 0.490) 2.969 8.996 ( 5.781 -0.338 0.112) 5.792 ======================= Grid point 46 (36/489) ======================= q-point: (-0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.573 ( -28.012 -9.400 0.921) 29.562 3.943 ( -20.574 1.292 0.202) 20.615 4.924 ( -9.347 -5.717 0.387) 10.964 6.618 ( -7.663 2.035 -0.115) 7.930 7.296 ( -5.051 -4.391 -0.479) 6.710 7.306 ( -0.121 0.106 -0.895) 0.909 8.112 ( -2.285 2.606 0.015) 3.466 8.956 ( 2.513 -0.282 0.731) 2.632 9.138 ( 9.793 1.496 -0.155) 9.907 ======================= Grid point 47 (37/489) ======================= q-point: (-0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.949 ( -32.828 -7.910 0.669) 33.774 3.541 ( -25.466 -0.743 0.167) 25.477 4.633 ( -17.730 -5.786 0.279) 18.652 6.499 ( -7.412 0.696 -0.121) 7.446 7.161 ( -4.072 -3.081 -0.352) 5.118 7.257 ( -5.734 -1.061 -0.472) 5.851 8.098 ( -2.053 1.838 0.030) 2.756 8.983 ( 0.725 -0.629 0.654) 1.161 9.362 ( 13.295 2.308 -0.327) 13.498 ======================= Grid point 48 (38/489) ======================= q-point: (-0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( -34.836 -4.692 0.302) 35.152 3.046 ( -29.468 -1.444 0.099) 29.504 4.179 ( -28.168 -4.414 0.092) 28.512 6.376 ( -6.774 -0.007 -0.074) 6.774 7.089 ( -10.858 -1.363 0.217) 10.946 7.111 ( 0.425 -0.945 -0.506) 1.153 8.077 ( -1.909 0.882 0.023) 2.103 8.966 ( -2.172 -0.673 0.368) 2.304 9.633 ( 14.876 1.692 -0.250) 14.974 ======================= Grid point 49 (39/489) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( -34.128 0.000 0.000) 34.128 2.493 ( -32.421 0.000 0.000) 32.421 3.570 ( -38.230 0.000 0.000) 38.230 6.265 ( -5.757 0.000 0.000) 5.757 6.848 ( -14.796 0.000 0.000) 14.796 7.173 ( 6.490 -0.000 -0.000) 6.490 8.050 ( -1.587 0.000 0.000) 1.587 8.895 ( -5.613 0.000 0.000) 5.613 9.901 ( 14.404 -0.000 -0.000) 14.404 ======================= Grid point 54 (40/489) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( -0.000 32.450 2.220) 32.526 2.166 ( -0.000 32.156 0.818) 32.167 3.203 ( -0.000 43.518 -0.260) 43.519 6.198 ( -0.000 4.529 -0.615) 4.570 6.714 ( -0.000 15.814 0.474) 15.821 7.251 ( 0.000 -8.433 -0.380) 8.441 8.025 ( -0.000 0.490 0.265) 0.558 8.820 ( 0.000 7.801 -2.086) 8.075 10.049 ( 0.000 -13.500 1.824) 13.623 ======================= Grid point 55 (41/489) ======================= q-point: ( 0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 7.151 33.642 1.326) 34.420 2.569 ( 9.128 29.526 0.668) 30.912 3.688 ( 7.822 36.454 -0.448) 37.286 6.263 ( 2.115 5.016 -0.590) 5.476 6.900 ( 3.222 14.137 0.566) 14.510 7.163 ( -1.864 -4.593 -0.187) 4.960 8.043 ( 1.284 0.696 0.254) 1.482 8.890 ( 0.842 5.256 -2.304) 5.800 9.881 ( -3.560 -14.212 1.918) 14.776 ======================= Grid point 56 (42/489) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 12.513 32.389 0.375) 34.725 3.054 ( 13.138 26.304 0.463) 29.406 4.170 ( 10.221 26.444 -0.716) 28.360 6.368 ( 3.661 5.765 -0.498) 6.847 7.086 ( 2.305 6.319 -0.038) 6.726 7.124 ( 1.320 4.043 0.992) 4.367 8.080 ( 1.613 1.256 0.221) 2.056 8.934 ( 0.548 2.242 -2.449) 3.365 9.658 ( -6.136 -13.867 1.838) 15.274 ======================= Grid point 57 (43/489) ======================= q-point: ( 0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.864 ( 16.011 29.043 -0.347) 33.166 3.541 ( 13.144 23.323 0.293) 26.774 4.557 ( 9.340 16.206 -0.951) 18.729 6.501 ( 4.228 6.809 -0.405) 8.025 7.132 ( 2.159 3.055 0.323) 3.755 7.265 ( 3.454 5.896 1.390) 6.973 8.121 ( 1.024 1.954 0.204) 2.216 8.940 ( -0.111 -0.308 -2.433) 2.455 9.409 ( -7.308 -12.401 1.460) 14.468 ======================= Grid point 58 (44/489) ======================= q-point: ( 0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.427 ( 17.309 23.982 -0.747) 29.586 3.973 ( 10.436 20.485 0.167) 22.990 4.820 ( 7.411 7.882 -0.965) 10.863 6.645 ( 3.728 7.936 -0.344) 8.775 7.231 ( 4.674 3.559 0.560) 5.901 7.343 ( 0.561 1.178 1.777) 2.205 8.156 ( 0.188 2.690 0.214) 2.705 8.914 ( -0.650 -1.855 -2.196) 2.947 9.173 ( -6.596 -9.964 0.813) 11.977 ======================= Grid point 59 (45/489) ======================= q-point: ( 0.47 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.930 ( 15.699 17.407 -0.799) 23.454 4.311 ( 5.882 17.486 0.081) 18.449 4.981 ( 5.712 2.275 -0.722) 6.191 6.784 ( 2.429 8.781 -0.322) 9.117 7.314 ( -3.078 -2.068 1.799) 4.122 7.352 ( 5.020 1.271 0.610) 5.214 8.185 ( -0.421 3.412 0.233) 3.445 8.873 ( -0.777 -2.277 -1.754) 2.978 8.993 ( -3.995 -7.250 0.222) 8.281 ======================= Grid point 60 (46/489) ======================= q-point: ( 0.53 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.296 ( 9.961 9.527 -0.503) 13.793 4.525 ( 0.184 14.130 0.044) 14.132 5.070 ( 4.093 -1.142 -0.370) 4.265 6.903 ( 0.950 9.060 -0.312) 9.115 7.208 ( -5.904 -2.591 1.482) 6.616 7.436 ( 4.250 -1.827 0.205) 4.630 8.210 ( -1.029 3.723 0.194) 3.868 8.837 ( -0.283 -1.858 -1.124) 2.190 8.891 ( -0.601 -5.087 -0.005) 5.123 ======================= Grid point 61 (47/489) ======================= q-point: (-0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.440 ( -0.453 1.568 0.026) 1.632 4.600 ( -6.034 10.510 0.071) 12.119 5.102 ( 2.038 -3.141 -0.067) 3.745 6.982 ( -3.662 7.821 0.136) 8.637 7.108 ( -1.562 -0.145 0.182) 1.579 7.462 ( 2.110 -4.042 -0.115) 4.561 8.220 ( -2.043 3.319 0.067) 3.898 8.827 ( 1.186 -1.037 -0.379) 1.620 8.863 ( 2.126 -3.478 0.015) 4.076 ======================= Grid point 62 (48/489) ======================= q-point: (-0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.311 ( -12.668 -3.770 0.459) 13.225 4.527 ( -12.324 6.894 0.114) 14.121 5.078 ( -0.649 -4.037 0.129) 4.091 6.912 ( -8.582 3.748 0.282) 9.369 7.177 ( 4.543 3.469 -0.669) 5.755 7.428 ( -0.909 -4.635 -0.325) 4.734 8.207 ( -2.798 2.671 -0.021) 3.869 8.855 ( 2.638 -0.300 0.051) 2.656 8.894 ( 4.601 -2.002 0.179) 5.021 ======================= Grid point 63 (49/489) ======================= q-point: (-0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.949 ( -22.703 -5.140 0.547) 23.284 4.312 ( -18.135 3.561 0.122) 18.482 4.995 ( -4.462 -3.795 0.203) 5.861 6.789 ( -8.923 2.348 0.020) 9.227 7.279 ( 3.433 1.905 -0.565) 3.966 7.338 ( -4.086 -3.805 -0.367) 5.595 8.181 ( -2.723 2.016 -0.018) 3.388 8.904 ( 3.058 -0.229 0.284) 3.080 8.990 ( 7.753 -0.306 0.087) 7.760 ======================= Grid point 64 (50/489) ======================= q-point: (-0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.443 ( -29.515 -3.494 0.342) 29.723 3.972 ( -23.036 1.019 0.082) 23.059 4.837 ( -10.374 -2.500 0.141) 10.672 6.650 ( -8.728 0.906 -0.043) 8.775 7.220 ( -5.401 -1.987 -0.214) 5.759 7.312 ( -1.080 0.226 -0.276) 1.137 8.153 ( -2.395 1.117 0.003) 2.643 8.952 ( 2.369 -0.242 0.261) 2.396 9.159 ( 11.249 0.549 -0.058) 11.263 ======================= Grid point 65 (51/489) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.869 ( -33.496 0.000 0.000) 33.496 3.537 ( -26.867 0.000 0.000) 26.867 4.571 ( -18.784 0.000 0.000) 18.784 6.506 ( -7.961 0.000 0.000) 7.961 7.128 ( -3.409 0.000 0.000) 3.409 7.243 ( -6.676 0.000 0.000) 6.676 8.118 ( -2.202 0.000 0.000) 2.202 8.978 ( 0.514 -0.000 -0.000) 0.514 9.385 ( 13.922 -0.000 -0.000) 13.922 ======================= Grid point 72 (52/489) ======================= q-point: ( 0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( -0.000 35.649 1.032) 35.664 2.784 ( -0.000 28.381 0.698) 28.390 3.984 ( -0.000 33.671 -0.623) 33.676 6.293 ( -0.000 5.057 -0.656) 5.099 7.015 ( -0.000 12.892 0.609) 12.907 7.147 ( 0.000 -1.395 -0.019) 1.395 8.035 ( -0.000 0.374 0.287) 0.472 8.926 ( 0.000 4.008 -2.478) 4.712 9.770 ( 0.000 -14.955 1.997) 15.088 ======================= Grid point 73 (53/489) ======================= q-point: ( 0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 5.113 35.188 0.415) 35.560 3.132 ( 7.709 25.625 0.569) 26.766 4.325 ( 3.423 26.715 -0.839) 26.946 6.365 ( 2.577 5.307 -0.607) 5.931 7.124 ( -0.288 4.188 -0.241) 4.205 7.169 ( 1.081 8.061 1.328) 8.241 8.056 ( 1.792 0.475 0.266) 1.873 8.947 ( -0.236 1.893 -2.562) 3.194 9.598 ( -2.957 -14.578 1.873) 14.993 ======================= Grid point 74 (54/489) ======================= q-point: ( 0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.960 ( 8.745 32.349 -0.203) 33.511 3.553 ( 11.733 22.436 0.394) 25.321 4.617 ( 3.839 18.208 -1.013) 18.636 6.485 ( 4.629 6.008 -0.509) 7.602 7.157 ( -0.137 5.137 0.265) 5.145 7.281 ( 1.982 5.627 1.501) 6.152 8.103 ( 2.499 0.896 0.238) 2.666 8.939 ( -0.784 -0.180 -2.497) 2.623 9.391 ( -4.960 -13.050 1.465) 14.037 ======================= Grid point 75 (55/489) ======================= q-point: ( 0.41 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.437 ( 11.016 27.423 -0.629) 29.560 3.978 ( 12.073 19.423 0.231) 22.871 4.818 ( 3.096 10.421 -0.991) 10.916 6.640 ( 5.427 7.094 -0.415) 8.942 7.226 ( 1.355 5.553 0.511) 5.738 7.346 ( 0.895 0.940 1.817) 2.233 8.158 ( 2.096 1.555 0.236) 2.620 8.905 ( -1.103 -1.590 -2.239) 2.959 9.179 ( -5.660 -10.598 0.817) 12.042 ======================= Grid point 76 (56/489) ======================= q-point: ( 0.47 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.881 ( 11.502 20.863 -0.770) 23.836 4.353 ( 9.407 16.585 0.080) 19.068 4.938 ( 2.567 4.564 -0.721) 5.285 6.806 ( 4.660 7.949 -0.344) 9.220 7.306 ( 2.021 2.993 0.482) 3.643 7.341 ( -0.952 -2.094 1.952) 3.017 8.208 ( 1.283 2.312 0.250) 2.656 8.861 ( -1.013 -2.086 -1.812) 2.944 8.994 ( -4.774 -7.902 0.197) 9.234 ======================= Grid point 77 (57/489) ======================= q-point: ( 0.53 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.239 ( 9.270 13.275 -0.618) 16.203 4.630 ( 4.495 13.645 -0.073) 14.367 5.005 ( 2.433 0.644 -0.309) 2.536 6.950 ( 2.746 7.100 -0.220) 7.616 7.276 ( -3.250 -2.173 1.551) 4.206 7.368 ( 2.222 0.063 0.292) 2.242 8.250 ( 0.404 2.750 0.227) 2.788 8.822 ( -0.559 -1.807 -1.276) 2.282 8.861 ( -2.393 -5.762 -0.081) 6.239 ======================= Grid point 78 (58/489) ======================= q-point: ( 0.59 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.449 ( 3.299 5.744 -0.255) 6.629 4.778 ( -1.650 10.389 -0.170) 10.520 5.038 ( 1.995 -1.721 0.041) 2.635 7.034 ( 1.215 2.541 0.219) 2.825 7.208 ( -4.735 3.068 0.494) 5.664 7.392 ( 1.810 -2.240 0.016) 2.880 8.275 ( -0.741 2.478 0.123) 2.590 8.791 ( 0.460 -3.546 -0.092) 3.577 8.806 ( 0.616 -1.733 -0.621) 1.941 ======================= Grid point 79 (59/489) ======================= q-point: (-0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.456 ( -5.933 0.258 0.093) 5.939 4.779 ( -8.090 6.845 -0.086) 10.598 5.040 ( 0.801 -2.702 0.132) 2.822 7.040 ( -2.127 -0.413 0.573) 2.242 7.189 ( -2.234 5.726 -0.504) 6.167 7.389 ( 0.700 -2.775 -0.128) 2.865 8.272 ( -1.989 1.767 0.015) 2.661 8.795 ( 3.388 -2.279 0.109) 4.084 8.815 ( 1.847 -0.689 -0.220) 1.983 ======================= Grid point 80 (60/489) ======================= q-point: (-0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.256 ( -15.709 -1.533 0.186) 15.785 4.633 ( -14.215 3.000 0.017) 14.528 5.014 ( -1.206 -1.914 0.084) 2.264 6.957 ( -7.425 0.885 0.155) 7.479 7.237 ( 2.706 1.995 -0.325) 3.378 7.358 ( -1.554 -1.819 -0.133) 2.396 8.244 ( -2.658 0.973 -0.014) 2.830 8.851 ( 2.838 -0.088 -0.015) 2.839 8.863 ( 5.886 -0.904 0.126) 5.957 ======================= Grid point 81 (61/489) ======================= q-point: (-0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.897 ( -23.772 0.000 0.000) 23.772 4.352 ( -19.253 0.000 0.000) 19.253 4.954 ( -4.762 0.000 0.000) 4.762 6.813 ( -9.121 0.000 0.000) 9.121 7.296 ( -1.628 0.000 0.000) 1.628 7.299 ( -0.024 0.000 0.000) 0.024 8.202 ( -2.635 0.000 0.000) 2.635 8.902 ( 3.042 -0.000 -0.000) 3.042 8.987 ( 8.542 -0.000 -0.000) 8.542 ======================= Grid point 90 (62/489) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.812 ( -0.000 35.608 0.128) 35.608 3.315 ( -0.000 23.556 0.539) 23.562 4.551 ( -0.000 22.955 -0.989) 22.977 6.391 ( -0.000 4.900 -0.609) 4.938 7.175 ( -0.000 5.533 -0.003) 5.533 7.244 ( -0.000 7.227 1.479) 7.376 8.042 ( -0.000 0.161 0.273) 0.317 8.956 ( 0.000 0.650 -2.571) 2.652 9.483 ( 0.000 -14.094 1.702) 14.197 ======================= Grid point 91 (63/489) ======================= q-point: ( 0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.193 ( 3.139 33.529 -0.285) 33.677 3.603 ( 6.926 20.498 0.417) 21.641 4.760 ( 0.583 17.110 -1.084) 17.154 6.467 ( 3.273 4.932 -0.536) 5.943 7.234 ( -0.897 7.441 0.353) 7.503 7.311 ( 0.602 3.585 1.673) 4.002 8.065 ( 2.218 0.241 0.247) 2.244 8.942 ( -0.723 -0.757 -2.441) 2.656 9.330 ( -2.398 -12.406 1.279) 12.700 ======================= Grid point 92 (64/489) ======================= q-point: ( 0.41 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.584 ( 5.100 28.996 -0.621) 29.448 3.957 ( 11.020 17.124 0.263) 20.366 4.904 ( -0.155 11.119 -1.009) 11.166 6.601 ( 5.983 5.644 -0.445) 8.237 7.294 ( -1.136 7.440 0.552) 7.547 7.340 ( 0.418 -0.779 1.899) 2.095 8.120 ( 3.270 0.700 0.233) 3.353 8.904 ( -1.264 -1.723 -2.154) 3.034 9.163 ( -4.004 -9.835 0.681) 10.641 ======================= Grid point 93 (65/489) ======================= q-point: ( 0.47 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.944 ( 6.270 22.426 -0.750) 23.298 4.318 ( 11.747 13.809 0.107) 18.130 4.978 ( -0.772 6.198 -0.725) 6.288 6.778 ( 6.850 6.729 -0.385) 9.610 7.320 ( -0.290 -3.720 1.856) 4.167 7.344 ( -0.841 4.666 0.612) 4.781 8.188 ( 3.041 1.362 0.241) 3.341 8.856 ( -1.296 -1.996 -1.730) 2.942 9.001 ( -4.632 -7.094 0.138) 8.474 ======================= Grid point 94 (66/489) ======================= q-point: ( 0.53 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.242 ( 6.287 14.742 -0.635) 16.039 4.630 ( 9.364 10.521 -0.077) 14.085 5.007 ( -0.680 2.693 -0.303) 2.794 6.953 ( 4.704 6.571 -0.306) 8.087 7.275 ( -0.003 -4.427 1.644) 4.722 7.365 ( -0.682 1.824 0.296) 1.970 8.251 ( 2.108 1.770 0.222) 2.761 8.813 ( -0.855 -1.659 -1.217) 2.228 8.863 ( -4.066 -4.928 -0.129) 6.390 ======================= Grid point 95 (67/489) ======================= q-point: ( 0.59 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.447 ( 4.198 7.324 -0.351) 8.449 4.844 ( 4.598 7.186 -0.336) 8.538 5.014 ( -0.252 0.420 0.174) 0.520 7.041 ( 0.344 1.803 0.139) 1.841 7.268 ( 0.951 0.885 0.658) 1.456 7.363 ( -0.145 -0.481 0.083) 0.510 8.295 ( 0.817 1.549 0.138) 1.757 8.765 ( -2.015 -3.392 -0.118) 3.947 8.788 ( -0.118 -0.972 -0.672) 1.188 ======================= Grid point 96 (68/489) ======================= q-point: (-0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.525 ( -0.729 1.921 -0.075) 2.056 4.930 ( -1.741 4.577 -0.437) 4.917 5.006 ( 0.115 -1.497 0.408) 1.556 7.041 ( -0.086 -0.486 0.244) 0.550 7.288 ( -1.986 2.747 -0.021) 3.390 7.357 ( 0.419 -0.955 -0.009) 1.043 8.309 ( -0.650 0.851 0.038) 1.071 8.730 ( 1.167 -1.731 -0.001) 2.088 8.787 ( 0.857 -0.355 -0.233) 0.957 ======================= Grid point 97 (69/489) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.458 ( -7.916 0.000 0.000) 7.916 4.855 ( -9.007 0.000 0.000) 9.007 5.008 ( 0.587 -0.000 -0.000) 0.587 7.035 ( -1.176 0.000 0.000) 1.176 7.251 ( -2.879 0.000 0.000) 2.879 7.359 ( 0.208 -0.000 -0.000) 0.208 8.290 ( -1.939 0.000 0.000) 1.939 8.769 ( 4.047 -0.000 -0.000) 4.047 8.809 ( 1.897 -0.000 -0.000) 1.897 ======================= Grid point 108 (70/489) ======================= q-point: ( 0.35 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.503 ( -0.000 32.181 -0.501) 32.185 3.737 ( -0.000 17.718 0.364) 17.722 4.913 ( -0.000 13.824 -1.099) 13.868 6.479 ( -0.000 4.076 -0.490) 4.105 7.320 ( -0.000 4.275 1.249) 4.453 7.342 ( -0.000 4.974 1.137) 5.102 8.045 ( -0.000 -0.033 0.227) 0.230 8.930 ( 0.000 -1.595 -2.261) 2.767 9.237 ( 0.000 -10.563 0.903) 10.601 ======================= Grid point 109 (71/489) ======================= q-point: ( 0.41 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.821 ( 1.238 28.059 -0.691) 28.094 3.959 ( 6.503 14.331 0.253) 15.740 5.021 ( -1.023 9.775 -0.973) 9.877 6.555 ( 4.261 3.969 -0.408) 5.838 7.320 ( 0.064 -3.168 1.966) 3.729 7.409 ( -1.890 8.498 0.618) 8.728 8.070 ( 2.681 0.171 0.204) 2.695 8.897 ( -0.782 -2.130 -1.955) 2.995 9.126 ( -2.012 -7.966 0.443) 8.228 ======================= Grid point 110 (72/489) ======================= q-point: ( 0.47 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.097 ( 1.800 21.334 -0.723) 21.422 4.241 ( 10.644 10.735 0.131) 15.118 5.069 ( -2.245 5.999 -0.693) 6.443 6.705 ( 7.748 4.823 -0.367) 9.134 7.278 ( -0.243 -5.791 1.868) 6.089 7.441 ( -3.155 6.055 0.511) 6.847 8.136 ( 3.964 0.750 0.205) 4.040 8.853 ( -1.159 -2.081 -1.527) 2.830 9.011 ( -3.534 -5.317 0.074) 6.385 ======================= Grid point 111 (73/489) ======================= q-point: ( 0.53 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.307 ( 2.506 13.163 -0.553) 13.411 4.531 ( 11.556 7.107 0.014) 13.567 5.068 ( -2.637 3.040 -0.338) 4.039 6.906 ( 8.279 6.061 -0.439) 10.270 7.214 ( 0.080 -6.689 1.563) 6.870 7.428 ( -3.404 2.812 0.278) 4.425 8.215 ( 3.627 1.034 0.180) 3.776 8.811 ( -1.029 -1.506 -0.999) 2.080 8.898 ( -4.407 -3.196 -0.093) 5.445 ======================= Grid point 112 (74/489) ======================= q-point: ( 0.59 0.35 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.448 ( 3.012 5.436 -0.257) 6.220 4.771 ( 9.252 3.430 -0.090) 9.867 5.045 ( -2.011 1.103 -0.030) 2.294 7.060 ( 0.954 3.802 -0.289) 3.931 7.195 ( 5.552 -3.467 0.835) 6.598 7.389 ( -2.658 0.515 0.078) 2.708 8.278 ( 2.419 0.713 0.094) 2.524 8.782 ( -0.981 -0.916 -0.416) 1.405 8.798 ( -3.720 -1.392 -0.111) 3.973 ======================= Grid point 113 (75/489) ======================= q-point: (-0.35 -0.65 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.522 ( 2.226 -0.000 -0.000) 2.226 4.913 ( 4.932 -0.000 -0.000) 4.932 5.022 ( -1.405 0.000 0.000) 1.405 7.052 ( -1.354 0.000 0.000) 1.354 7.287 ( 3.649 -0.000 -0.000) 3.649 7.357 ( -0.976 0.000 0.000) 0.976 8.311 ( 0.897 -0.000 -0.000) 0.897 8.729 ( -2.029 0.000 0.000) 2.029 8.776 ( 0.051 -0.000 -0.000) 0.051 ======================= Grid point 127 (76/489) ======================= q-point: ( 0.41 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.030 ( -0.000 11.018 0.200) 11.020 4.078 ( -0.000 24.136 -0.737) 24.148 5.117 ( -0.000 7.296 -0.820) 7.342 6.546 ( -0.000 2.693 -0.316) 2.711 7.283 ( -0.000 -5.110 1.852) 5.435 7.517 ( -0.000 8.102 0.634) 8.126 8.044 ( -0.000 -0.108 0.153) 0.187 8.876 ( 0.000 -2.323 -1.637) 2.842 9.076 ( 0.000 -5.580 0.196) 5.584 ======================= Grid point 128 (77/489) ======================= q-point: ( 0.47 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.181 ( 6.293 7.376 0.117) 9.697 4.284 ( -0.412 17.070 -0.628) 17.087 5.159 ( -1.787 4.489 -0.549) 4.862 6.619 ( 5.568 2.465 -0.243) 6.095 7.230 ( -0.396 -5.511 1.477) 5.720 7.561 ( -3.158 5.515 0.475) 6.373 8.075 ( 3.277 0.221 0.131) 3.287 8.844 ( -0.624 -1.933 -1.175) 2.347 9.015 ( -1.863 -3.309 0.026) 3.798 ======================= Grid point 129 (78/489) ======================= q-point: ( 0.53 0.41 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.386 ( 9.432 4.010 -0.018) 10.249 4.403 ( 0.589 7.811 -0.287) 7.839 5.145 ( -3.087 1.928 -0.237) 3.647 6.784 ( 9.913 2.626 -0.221) 10.257 7.171 ( -1.075 -4.141 0.883) 4.368 7.529 ( -4.710 2.220 0.205) 5.211 8.151 ( 4.425 0.429 0.096) 4.447 8.812 ( -0.888 -1.008 -0.589) 1.467 8.944 ( -3.458 -1.497 -0.035) 3.768 ======================= Grid point 130 (79/489) ======================= q-point: (-0.41 -0.59 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.443 ( 0.991 -0.000 -0.000) 0.991 4.603 ( 11.417 -0.000 -0.000) 11.417 5.098 ( -3.118 0.000 0.000) 3.118 6.992 ( 11.074 -0.000 -0.000) 11.074 7.121 ( -1.731 0.000 0.000) 1.731 7.457 ( -4.400 0.000 0.000) 4.400 8.227 ( 3.790 -0.000 -0.000) 3.790 8.791 ( -0.854 0.000 0.000) 0.854 8.866 ( -4.442 0.000 0.000) 4.442 ======================= Grid point 146 (80/489) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.181 ( -0.000 3.740 0.062) 3.740 4.426 ( -0.000 9.452 -0.377) 9.460 5.209 ( -0.000 2.311 -0.294) 2.329 6.582 ( -0.000 0.941 -0.109) 0.947 7.191 ( -0.000 -3.381 0.817) 3.479 7.641 ( -0.000 3.270 0.296) 3.283 8.043 ( -0.000 -0.054 0.054) 0.077 8.830 ( 0.000 -1.179 -0.642) 1.342 9.008 ( 0.000 -1.525 -0.001) 1.525 ======================= Grid point 147 (81/489) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.256 ( 6.234 -0.000 -0.000) 6.234 4.462 ( -1.162 0.000 0.000) 1.162 5.202 ( -2.010 0.000 0.000) 2.010 6.645 ( 6.428 -0.000 -0.000) 6.428 7.168 ( -0.727 0.000 0.000) 0.727 7.621 ( -3.832 0.000 0.000) 3.832 8.079 ( 3.623 -0.000 -0.000) 3.623 8.819 ( -0.518 0.000 0.000) 0.518 8.984 ( -1.843 0.000 0.000) 1.843 ======================= Grid point 313 (82/489) ======================= q-point: ( 0.06 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.076 ( -0.000 -0.000 8.521) 8.521 0.076 ( -0.000 -0.000 8.521) 8.521 0.160 ( -0.000 -0.000 17.880) 17.880 6.051 ( 0.000 0.000 -0.239) 0.239 6.051 ( 0.000 0.000 -0.239) 0.239 8.002 ( -0.000 -0.000 0.109) 0.109 8.002 ( -0.000 -0.000 0.109) 0.109 8.077 ( 0.000 0.000 -0.830) 0.830 10.628 ( -0.000 -0.000 0.482) 0.482 ======================= Grid point 314 (83/489) ======================= q-point: ( 0.12 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 12.083 6.976 9.448) 16.851 0.751 ( 31.404 18.131 0.805) 36.271 1.162 ( 48.239 27.851 0.903) 55.708 6.070 ( 1.653 0.954 -0.212) 1.921 6.146 ( 7.841 4.527 -0.130) 9.055 7.770 ( -13.103 -7.565 -0.616) 15.142 8.005 ( 0.198 0.114 0.102) 0.250 8.376 ( 12.536 7.238 -2.175) 14.638 10.451 ( -5.770 -3.331 2.951) 7.286 ======================= Grid point 315 (84/489) ======================= q-point: ( 0.18 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 21.536 12.434 3.812) 25.159 1.473 ( 30.137 17.400 0.371) 34.801 2.248 ( 44.153 25.492 0.366) 50.985 6.125 ( 3.048 1.759 -0.188) 3.524 6.393 ( 12.714 7.340 0.016) 14.681 7.478 ( -11.295 -6.521 -0.258) 13.045 8.012 ( 0.343 0.198 0.094) 0.407 8.632 ( 9.836 5.679 -1.896) 11.515 10.287 ( -8.988 -5.189 1.854) 10.542 ======================= Grid point 316 (85/489) ======================= q-point: ( 0.24 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 27.773 16.035 1.206) 32.093 2.153 ( 27.807 16.055 0.217) 32.110 3.207 ( 37.585 21.700 -0.062) 43.400 6.208 ( 4.038 2.332 -0.171) 4.666 6.709 ( 13.728 7.926 0.251) 15.854 7.259 ( -7.069 -4.082 -0.028) 8.163 8.021 ( 0.370 0.214 0.084) 0.435 8.820 ( 6.767 3.907 -2.061) 8.081 10.048 ( -11.745 -6.781 1.774) 13.677 ======================= Grid point 317 (86/489) ======================= q-point: ( 0.29 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 30.691 17.720 -0.115) 35.440 2.766 ( 24.549 14.173 0.133) 28.347 3.988 ( 29.066 16.781 -0.509) 33.566 6.308 ( 4.493 2.594 -0.164) 5.191 7.009 ( 11.287 6.517 0.513) 13.044 7.163 ( -0.961 -0.555 0.404) 1.181 8.028 ( 0.266 0.153 0.078) 0.316 8.934 ( 3.515 2.029 -2.253) 4.642 9.761 ( -13.041 -7.529 1.753) 15.160 ======================= Grid point 318 (87/489) ======================= q-point: ( 0.35 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.767 ( 30.733 17.744 -0.802) 35.497 3.293 ( 20.386 11.770 0.087) 23.540 4.556 ( 19.861 11.467 -0.883) 22.951 6.412 ( 4.348 2.510 -0.167) 5.024 7.195 ( 5.320 3.071 0.445) 6.159 7.241 ( 6.002 3.465 1.360) 7.063 8.033 ( 0.081 0.047 0.080) 0.123 8.975 ( 0.650 0.375 -2.310) 2.429 9.465 ( -12.265 -7.081 1.466) 14.238 ======================= Grid point 319 (88/489) ======================= q-point: ( 0.41 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.455 ( 27.858 16.084 -1.058) 32.185 3.712 ( 15.352 8.864 0.076) 17.727 4.922 ( 12.044 6.953 -0.982) 13.941 6.506 ( 3.618 2.089 -0.181) 4.182 7.314 ( 0.640 0.369 1.590) 1.753 7.362 ( 7.309 4.220 0.922) 8.490 8.033 ( -0.084 -0.048 0.090) 0.132 8.959 ( -1.246 -0.720 -2.117) 2.560 9.215 ( -9.049 -5.224 0.870) 10.485 ======================= Grid point 320 (89/489) ======================= q-point: ( 0.47 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.005 ( 9.562 5.521 0.102) 11.042 4.033 ( 21.051 12.154 -0.888) 24.324 5.131 ( 6.437 3.716 -0.766) 7.472 6.576 ( 2.397 1.384 -0.205) 2.775 7.259 ( -4.790 -2.766 1.760) 5.805 7.541 ( 6.895 3.981 0.650) 7.988 8.030 ( -0.139 -0.080 0.104) 0.191 8.915 ( -1.769 -1.022 -1.623) 2.609 9.058 ( -4.619 -2.667 0.321) 5.343 ======================= Grid point 321 (90/489) ======================= q-point: ( 0.53 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.156 ( 3.253 1.878 0.160) 3.759 4.388 ( 8.522 4.920 -0.210) 9.842 5.228 ( 2.159 1.246 -0.386) 2.522 6.614 ( 0.849 0.490 -0.236) 1.009 7.152 ( -3.480 -2.009 0.999) 4.141 7.659 ( 2.599 1.501 0.139) 3.004 8.028 ( -0.071 -0.041 0.117) 0.143 8.879 ( -0.661 -0.382 -0.846) 1.140 8.993 ( -1.199 -0.692 0.124) 1.390 ======================= Grid point 322 (91/489) ======================= q-point: (-0.41 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.156 ( -3.248 -1.875 0.231) 3.757 4.397 ( -7.904 -4.563 0.720) 9.155 5.232 ( -1.803 -1.041 0.011) 2.082 6.614 ( -0.811 -0.468 -0.268) 0.974 7.142 ( 2.527 1.459 -0.170) 2.923 7.653 ( -3.015 -1.741 -0.472) 3.513 8.028 ( 0.049 0.028 0.128) 0.140 8.887 ( 1.391 0.803 -0.048) 1.607 8.994 ( 1.162 0.671 0.165) 1.352 ======================= Grid point 323 (92/489) ======================= q-point: (-0.35 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.007 ( -9.574 -5.528 0.292) 11.059 4.052 ( -20.831 -12.027 1.254) 24.086 5.141 ( -6.164 -3.559 0.312) 7.125 6.575 ( -2.354 -1.359 -0.296) 2.734 7.235 ( 4.445 2.567 -0.813) 5.197 7.528 ( -7.086 -4.091 -0.830) 8.224 8.031 ( 0.117 0.068 0.136) 0.192 8.935 ( 2.346 1.354 0.496) 2.753 9.055 ( 4.315 2.491 0.100) 4.984 ======================= Grid point 324 (93/489) ======================= q-point: (-0.29 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.477 ( -27.953 -16.139 1.307) 32.304 3.715 ( -15.389 -8.885 0.332) 17.773 4.935 ( -11.954 -6.901 0.405) 13.809 6.505 ( -3.568 -2.060 -0.312) 4.132 7.293 ( -0.095 -0.055 -0.675) 0.684 7.345 ( -7.643 -4.413 -0.916) 8.873 8.033 ( 0.061 0.035 0.140) 0.157 8.986 ( 1.585 0.915 0.738) 1.974 9.205 ( 8.594 4.962 -0.172) 9.925 ======================= Grid point 325 (94/489) ======================= q-point: (-0.24 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( -31.055 -17.929 1.111) 35.876 3.296 ( -20.447 -11.805 0.353) 23.613 4.567 ( -19.977 -11.534 0.268) 23.069 6.411 ( -4.291 -2.477 -0.318) 4.965 7.190 ( -4.657 -2.689 -0.239) 5.383 7.219 ( -6.160 -3.556 -0.779) 7.155 8.033 ( -0.108 -0.062 0.140) 0.187 9.002 ( -0.509 -0.294 0.644) 0.872 9.448 ( 11.933 6.889 -0.318) 13.782 ======================= Grid point 326 (95/489) ======================= q-point: (-0.18 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( -31.253 -18.044 0.845) 36.098 2.769 ( -24.628 -14.219 0.371) 28.441 3.993 ( -29.271 -16.900 0.030) 33.799 6.307 ( -4.429 -2.557 -0.314) 5.124 7.005 ( -11.294 -6.520 0.062) 13.041 7.154 ( 1.422 0.821 -0.503) 1.718 8.029 ( -0.296 -0.171 0.133) 0.367 8.959 ( -3.475 -2.007 0.351) 4.028 9.742 ( 12.885 7.439 -0.218) 14.880 ======================= Grid point 327 (96/489) ======================= q-point: (-0.12 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -28.696 -16.568 0.724) 33.143 2.154 ( -27.904 -16.110 0.411) 32.224 3.207 ( -37.775 -21.810 -0.142) 43.619 6.207 ( -3.968 -2.291 -0.303) 4.592 6.708 ( -13.646 -7.879 0.163) 15.758 7.257 ( 7.282 4.204 -0.251) 8.412 8.021 ( -0.403 -0.233 0.125) 0.482 8.840 ( -6.743 -3.893 -0.015) 7.786 10.032 ( 11.648 6.725 0.035) 13.450 ======================= Grid point 328 (97/489) ======================= q-point: (-0.06 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -23.103 -13.338 1.381) 26.712 1.475 ( -30.264 -17.473 0.526) 34.950 2.243 ( -44.316 -25.586 -0.158) 51.172 6.124 ( -2.971 -1.716 -0.287) 3.443 6.394 ( -12.680 -7.321 0.191) 14.643 7.479 ( 11.431 6.599 -0.183) 13.200 8.012 ( -0.377 -0.217 0.118) 0.450 8.646 ( -9.751 -5.630 -0.432) 11.268 10.274 ( 8.782 5.070 0.419) 10.149 ======================= Grid point 331 (98/489) ======================= q-point: ( 0.12 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( -0.000 12.955 10.819) 16.879 0.763 ( -0.000 36.109 1.648) 36.147 1.158 ( -0.000 55.574 0.670) 55.578 6.066 ( 0.000 1.777 -0.466) 1.837 6.148 ( -0.000 9.193 0.010) 9.193 7.767 ( 0.000 -15.062 -0.788) 15.083 8.006 ( -0.000 0.280 0.205) 0.347 8.369 ( -0.000 14.653 -2.507) 14.866 10.461 ( -0.000 -7.130 3.360) 7.882 ======================= Grid point 332 (99/489) ======================= q-point: ( 0.18 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 10.217 18.702 6.183) 22.190 1.297 ( 17.405 31.195 0.898) 35.733 1.962 ( 26.351 45.047 0.392) 52.190 6.104 ( 1.799 2.601 -0.429) 3.192 6.318 ( 6.634 11.903 0.103) 13.628 7.548 ( -6.922 -12.222 -0.472) 14.054 8.013 ( 0.220 0.581 0.190) 0.650 8.560 ( 6.109 10.543 -2.270) 12.395 10.347 ( -4.756 -8.221 2.350) 9.784 ======================= Grid point 333 (100/489) ======================= q-point: ( 0.24 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 18.944 22.274 2.627) 29.358 1.937 ( 21.165 26.500 0.514) 33.918 2.876 ( 30.614 34.167 0.025) 45.876 6.176 ( 2.987 3.435 -0.361) 4.566 6.595 ( 10.369 12.013 0.280) 15.872 7.318 ( -6.515 -8.275 -0.255) 10.535 8.026 ( 0.139 1.077 0.164) 1.098 8.750 ( 6.034 6.616 -2.332) 9.254 10.148 ( -8.289 -9.539 2.080) 12.807 ======================= Grid point 334 (101/489) ======================= q-point: ( 0.29 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 24.593 23.307 0.681) 33.889 2.558 ( 20.656 22.937 0.334) 30.869 3.689 ( 27.593 24.819 -0.411) 37.115 6.272 ( 3.619 4.156 -0.321) 5.520 6.898 ( 10.603 10.019 0.541) 14.597 7.173 ( -2.540 -3.947 0.076) 4.694 8.039 ( -0.185 1.544 0.147) 1.562 8.884 ( 4.172 3.361 -2.477) 5.902 9.885 ( -10.655 -10.220 2.020) 14.902 ======================= Grid point 335 (102/489) ======================= q-point: ( 0.35 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 27.208 22.435 -0.346) 35.266 3.116 ( 18.087 19.721 0.235) 26.760 4.326 ( 21.334 16.239 -0.833) 26.824 6.380 ( 3.599 4.709 -0.302) 5.934 7.133 ( 5.352 3.331 0.387) 6.315 7.176 ( 5.489 3.507 1.061) 6.600 8.050 ( -0.626 1.886 0.143) 1.993 8.949 ( 1.857 0.769 -2.536) 3.236 9.593 ( -11.347 -9.887 1.789) 15.157 ======================= Grid point 336 (103/489) ======================= q-point: ( 0.41 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( 26.973 19.959 -0.817) 33.564 3.583 ( 14.109 16.474 0.184) 21.690 4.762 ( 14.545 9.060 -1.051) 17.168 6.487 ( 2.889 5.091 -0.301) 5.861 7.258 ( 7.132 2.756 0.663) 7.674 7.310 ( 3.014 2.330 1.617) 4.139 8.056 ( -1.039 2.169 0.152) 2.410 8.955 ( -0.107 -0.957 -2.395) 2.582 9.316 ( -9.720 -8.252 1.226) 12.810 ======================= Grid point 337 (104/489) ======================= q-point: ( 0.47 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.775 ( 23.428 15.672 -0.858) 28.200 3.937 ( 9.023 13.039 0.175) 15.858 5.028 ( 9.136 4.006 -0.941) 10.019 6.579 ( 1.544 5.367 -0.316) 5.594 7.312 ( -3.021 -1.591 1.933) 3.923 7.435 ( 8.457 2.268 0.661) 8.781 8.060 ( -1.334 2.583 0.172) 2.912 8.921 ( -1.132 -1.668 -2.013) 2.848 9.110 ( -5.899 -5.575 0.559) 8.136 ======================= Grid point 338 (105/489) ======================= q-point: ( 0.53 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.159 ( 3.118 9.398 0.193) 9.904 4.245 ( 15.045 8.888 -0.443) 17.480 5.172 ( 5.052 0.661 -0.613) 5.132 6.645 ( -0.376 5.627 -0.337) 5.650 7.207 ( -5.277 -3.240 1.592) 6.394 7.581 ( 6.255 -0.408 0.297) 6.275 8.064 ( -1.598 3.149 0.179) 3.536 8.881 ( -0.831 -1.380 -1.375) 2.118 9.001 ( -1.850 -3.075 0.201) 3.594 ======================= Grid point 339 (106/489) ======================= q-point: (-0.41 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.235 ( -3.255 5.645 0.247) 6.520 4.435 ( 0.805 -0.269 0.339) 0.914 5.221 ( 1.370 -1.783 -0.243) 2.262 6.671 ( -2.906 5.192 -0.316) 5.958 7.127 ( -0.565 -0.862 0.556) 1.170 7.632 ( 1.733 -3.673 -0.216) 4.067 8.066 ( -1.962 3.290 0.142) 3.833 8.868 ( 0.898 -0.313 -0.593) 1.121 8.972 ( 0.873 -1.474 0.172) 1.722 ======================= Grid point 340 (107/489) ======================= q-point: (-0.35 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.160 ( -9.695 1.933 0.296) 9.890 4.267 ( -14.547 -8.309 1.007) 16.783 5.182 ( -2.621 -3.807 0.065) 4.623 6.645 ( -4.705 3.298 -0.304) 5.754 7.179 ( 4.498 2.343 -0.348) 5.083 7.567 ( -3.288 -5.742 -0.618) 6.645 8.063 ( -1.921 2.847 0.123) 3.436 8.901 ( 2.574 0.541 -0.032) 2.630 9.001 ( 3.376 -0.010 0.247) 3.385 ======================= Grid point 341 (108/489) ======================= q-point: (-0.29 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.805 ( -25.095 -12.576 1.167) 28.094 3.940 ( -15.851 -1.358 0.367) 15.913 5.046 ( -7.735 -5.781 0.213) 9.660 6.578 ( -5.432 1.478 -0.342) 5.640 7.276 ( 2.865 1.774 -0.523) 3.410 7.414 ( -6.426 -6.125 -0.749) 8.909 8.059 ( -1.533 2.349 0.139) 2.808 8.956 ( 2.697 0.484 0.231) 2.750 9.102 ( 7.157 2.053 0.156) 7.447 ======================= Grid point 342 (109/489) ======================= q-point: (-0.24 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.176 ( -30.965 -13.749 1.062) 33.896 3.586 ( -21.367 -4.093 0.378) 21.759 4.780 ( -15.125 -8.080 0.159) 17.148 6.486 ( -5.832 0.181 -0.361) 5.846 7.242 ( -5.727 -4.732 -0.539) 7.449 7.279 ( -3.227 -1.103 -0.368) 3.430 8.056 ( -1.343 1.899 0.149) 2.331 8.995 ( 1.239 -0.216 0.204) 1.274 9.297 ( 11.357 4.007 0.041) 12.043 ======================= Grid point 343 (110/489) ======================= q-point: (-0.18 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( -33.535 -12.926 0.859) 35.950 3.118 ( -26.181 -5.981 0.385) 26.858 4.338 ( -24.988 -10.449 -0.012) 27.085 6.380 ( -5.845 -0.589 -0.354) 5.885 7.138 ( -5.121 -2.691 0.694) 5.826 7.144 ( -5.529 -2.835 -1.101) 6.310 8.050 ( -1.323 1.397 0.147) 1.930 8.988 ( -1.469 -1.154 -0.054) 1.869 9.567 ( 13.859 4.713 0.126) 14.639 ======================= Grid point 344 (111/489) ======================= q-point: (-0.12 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -33.360 -10.454 0.778) 34.968 2.559 ( -30.253 -6.696 0.394) 30.988 3.693 ( -35.608 -11.528 -0.138) 37.428 6.272 ( -5.381 -0.823 -0.329) 5.453 6.893 ( -13.844 -4.217 0.191) 14.473 7.167 ( 5.074 0.563 -0.270) 5.112 8.039 ( -1.254 0.830 0.136) 1.510 8.916 ( -4.968 -1.904 -0.406) 5.336 9.860 ( 14.015 4.034 0.370) 14.589 ======================= Grid point 345 (112/489) ======================= q-point: (-0.06 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -30.229 -6.282 1.247) 30.900 1.936 ( -33.601 -5.542 0.420) 34.058 2.874 ( -45.179 -9.298 -0.099) 46.126 6.177 ( -4.453 -0.552 -0.289) 4.496 6.594 ( -15.447 -3.138 0.198) 15.764 7.319 ( 10.587 1.753 -0.195) 10.733 8.025 ( -1.010 0.291 0.121) 1.058 8.774 ( -8.702 -1.891 -0.790) 8.940 10.127 ( 12.247 2.352 0.711) 12.491 ======================= Grid point 349 (113/489) ======================= q-point: ( 0.18 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -0.000 23.992 5.517) 24.618 1.490 ( -0.000 34.720 1.141) 34.739 2.243 ( -0.000 50.916 0.146) 50.917 6.116 ( -0.000 3.373 -0.612) 3.428 6.399 ( -0.000 14.792 0.278) 14.795 7.472 ( 0.000 -13.145 -0.535) 13.156 8.015 ( -0.000 0.458 0.266) 0.530 8.618 ( -0.000 11.428 -2.439) 11.685 10.300 ( -0.000 -10.538 2.381) 10.804 ======================= Grid point 350 (114/489) ======================= q-point: ( 0.24 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 8.719 27.749 3.254) 29.268 1.947 ( 11.680 31.806 0.838) 33.893 2.872 ( 14.561 43.497 -0.081) 45.869 6.169 ( 1.914 4.063 -0.583) 4.529 6.600 ( 4.950 15.109 0.414) 15.904 7.313 ( -3.620 -9.994 -0.410) 10.637 8.029 ( 0.688 0.757 0.252) 1.053 8.743 ( 2.739 8.534 -2.540) 9.316 10.155 ( -4.161 -11.948 2.271) 12.854 ======================= Grid point 351 (115/489) ======================= q-point: ( 0.29 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 15.786 28.832 1.334) 32.897 2.501 ( 15.794 28.145 0.563) 32.279 3.564 ( 19.044 32.781 -0.416) 37.914 6.258 ( 3.169 4.861 -0.505) 5.825 6.857 ( 7.347 12.983 0.601) 14.930 7.172 ( -2.827 -5.476 -0.120) 6.164 8.053 ( 0.681 1.423 0.221) 1.594 8.854 ( 2.835 4.871 -2.648) 6.227 9.934 ( -7.328 -12.590 2.193) 14.731 ======================= Grid point 352 (116/489) ======================= q-point: ( 0.35 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 20.502 27.533 0.111) 34.327 3.050 ( 15.688 24.849 0.391) 29.389 4.166 ( 17.734 21.925 -0.802) 28.211 6.371 ( 3.632 5.771 -0.443) 6.833 7.089 ( 4.641 5.396 0.410) 7.129 7.134 ( 3.215 2.923 0.799) 4.418 8.079 ( 0.103 2.143 0.203) 2.155 8.920 ( 1.755 1.608 -2.682) 3.586 9.667 ( -9.178 -12.301 1.968) 15.474 ======================= Grid point 353 (117/489) ======================= q-point: ( 0.41 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.931 ( 22.639 24.424 -0.545) 33.307 3.542 ( 13.178 21.701 0.284) 25.390 4.613 ( 13.793 12.398 -1.054) 18.576 6.494 ( 3.273 6.701 -0.405) 7.469 7.173 ( 5.126 2.167 0.503) 5.588 7.287 ( 4.066 4.633 1.520) 6.349 8.100 ( -0.625 2.755 0.203) 2.832 8.934 ( 0.417 -0.732 -2.544) 2.680 9.390 ( -9.156 -10.862 1.438) 14.279 ======================= Grid point 354 (118/489) ======================= q-point: ( 0.47 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.549 ( 21.900 19.700 -0.761) 29.467 3.943 ( 9.052 18.455 0.222) 20.556 4.903 ( 9.771 5.426 -1.006) 11.222 6.614 ( 2.168 7.579 -0.390) 7.893 7.313 ( 7.075 2.217 0.640) 7.441 7.346 ( -0.481 0.116 1.883) 1.946 8.116 ( -1.154 3.356 0.222) 3.556 8.911 ( -0.546 -1.908 -2.208) 2.968 9.153 ( -6.777 -8.307 0.723) 10.746 ======================= Grid point 355 (119/489) ======================= q-point: ( 0.53 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.065 ( 17.326 13.133 -0.602) 21.749 4.226 ( 3.767 14.988 0.210) 15.455 5.073 ( 6.543 0.966 -0.717) 6.653 6.718 ( 0.514 8.449 -0.390) 8.473 7.275 ( -5.257 -3.038 1.888) 6.359 7.459 ( 6.885 -0.175 0.362) 6.897 8.130 ( -1.460 3.977 0.232) 4.243 8.872 ( -0.687 -1.972 -1.692) 2.688 8.999 ( -2.895 -5.510 0.239) 6.229 ======================= Grid point 356 (120/489) ======================= q-point: ( 0.59 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.371 ( 0.166 9.523 -0.178) 9.526 4.383 ( 4.977 6.468 0.313) 8.168 5.154 ( 3.619 -1.887 -0.374) 4.098 6.795 ( -2.148 9.127 -0.338) 9.383 7.151 ( -4.257 -2.968 1.155) 5.317 7.540 ( 4.122 -3.340 -0.022) 5.305 8.143 ( -2.016 4.138 0.173) 4.607 8.847 ( 0.350 -1.193 -0.998) 1.594 8.935 ( 0.445 -3.501 0.119) 3.531 ======================= Grid point 357 (121/489) ======================= q-point: (-0.35 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.371 ( -8.407 6.060 0.103) 10.364 4.396 ( -6.950 -2.098 0.660) 7.289 5.161 ( 0.416 -3.794 -0.097) 3.818 6.800 ( -6.709 6.859 -0.120) 9.596 7.128 ( 2.959 0.969 0.075) 3.115 7.532 ( 0.222 -5.459 -0.344) 5.475 8.141 ( -2.724 3.675 0.089) 4.576 8.860 ( 2.128 -0.228 -0.416) 2.180 8.937 ( 2.837 -2.072 0.208) 3.519 ======================= Grid point 358 (122/489) ======================= q-point: (-0.29 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.094 ( -19.459 -8.464 0.769) 21.234 4.229 ( -14.896 4.108 0.304) 15.455 5.089 ( -3.583 -5.014 0.045) 6.163 6.722 ( -7.750 3.986 -0.187) 8.717 7.229 ( 4.727 2.677 -0.271) 5.440 7.440 ( -3.769 -6.020 -0.492) 7.120 8.127 ( -2.688 3.136 0.082) 4.131 8.907 ( 3.102 0.081 -0.183) 3.108 8.998 ( 5.729 -0.386 0.289) 5.749 ======================= Grid point 359 (123/489) ======================= q-point: (-0.24 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.581 ( -27.957 -9.572 0.731) 29.559 3.945 ( -20.555 1.220 0.298) 20.593 4.925 ( -9.321 -5.707 0.018) 10.930 6.616 ( -7.705 2.115 -0.275) 7.994 7.292 ( -5.548 -4.804 -0.388) 7.349 7.301 ( 0.376 0.635 -0.147) 0.752 8.113 ( -2.268 2.569 0.107) 3.428 8.958 ( 2.612 -0.210 -0.194) 2.628 9.139 ( 9.698 1.419 0.261) 9.805 ======================= Grid point 360 (124/489) ======================= q-point: (-0.18 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.955 ( -32.811 -8.141 0.531) 33.810 3.543 ( -25.450 -0.838 0.285) 25.465 4.633 ( -17.742 -5.793 -0.119) 18.664 6.497 ( -7.428 0.790 -0.287) 7.475 7.159 ( -4.041 -2.958 -0.275) 5.015 7.255 ( -5.719 -1.034 0.164) 5.814 8.098 ( -2.044 1.798 0.115) 2.725 8.984 ( 0.755 -0.596 -0.431) 1.054 9.362 ( 13.251 2.249 0.359) 13.446 ======================= Grid point 361 (125/489) ======================= q-point: (-0.12 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( -34.800 -4.966 0.377) 35.155 3.048 ( -29.452 -1.572 0.256) 29.495 4.179 ( -28.172 -4.405 -0.220) 28.515 6.375 ( -6.781 0.107 -0.254) 6.787 7.089 ( -10.741 -1.461 -0.103) 10.840 7.110 ( 0.313 -0.729 0.272) 0.839 8.077 ( -1.905 0.838 0.106) 2.084 8.965 ( -2.169 -0.658 -0.776) 2.396 9.634 ( 14.877 1.656 0.618) 14.982 ======================= Grid point 362 (126/489) ======================= q-point: (-0.06 0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( -33.974 -0.305 0.530) 33.980 2.494 ( -32.403 -0.161 0.220) 32.404 3.569 ( -38.191 0.043 -0.166) 38.191 6.264 ( -5.762 0.128 -0.201) 5.766 6.849 ( -14.807 -0.058 0.227) 14.809 7.173 ( 6.447 0.122 -0.023) 6.448 8.050 ( -1.585 -0.050 0.089) 1.588 8.890 ( -5.615 0.008 -1.135) 5.729 9.905 ( 14.422 -0.021 0.946) 14.453 ======================= Grid point 367 (127/489) ======================= q-point: ( 0.24 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -0.000 31.559 2.566) 31.663 2.173 ( -0.000 32.065 0.871) 32.077 3.200 ( -0.000 43.358 -0.268) 43.358 6.193 ( -0.000 4.523 -0.658) 4.570 6.719 ( -0.000 15.896 0.545) 15.906 7.248 ( 0.000 -8.351 -0.398) 8.360 8.027 ( -0.000 0.493 0.286) 0.570 8.799 ( 0.000 7.822 -2.668) 8.264 10.068 ( 0.000 -13.583 2.320) 13.780 ======================= Grid point 368 (128/489) ======================= q-point: ( 0.29 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 6.913 33.075 1.360) 33.817 2.575 ( 9.052 29.468 0.685) 30.834 3.684 ( 7.792 36.292 -0.523) 37.123 6.258 ( 2.158 5.013 -0.612) 5.492 6.906 ( 3.225 14.187 0.684) 14.565 7.161 ( -1.776 -4.423 -0.151) 4.769 8.045 ( 1.265 0.698 0.265) 1.469 8.868 ( 0.845 5.273 -2.745) 6.005 9.900 ( -3.592 -14.301 2.258) 14.917 ======================= Grid point 369 (129/489) ======================= q-point: ( 0.35 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 12.259 32.077 0.300) 34.341 3.059 ( 13.063 26.265 0.491) 29.339 4.163 ( 10.168 26.313 -0.834) 28.221 6.363 ( 3.711 5.768 -0.533) 6.879 7.087 ( 1.884 5.275 0.264) 5.607 7.132 ( 1.913 5.362 0.910) 5.765 8.082 ( 1.596 1.258 0.237) 2.046 8.911 ( 0.569 2.289 -2.741) 3.616 9.675 ( -6.223 -14.030 2.014) 15.479 ======================= Grid point 370 (130/489) ======================= q-point: ( 0.41 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.861 ( 15.836 28.889 -0.393) 32.947 3.544 ( 13.089 23.285 0.344) 26.714 4.548 ( 9.315 16.166 -1.054) 18.687 6.497 ( 4.267 6.821 -0.465) 8.059 7.135 ( 2.266 3.150 0.429) 3.905 7.278 ( 3.538 6.050 1.489) 7.165 8.123 ( 1.017 1.959 0.227) 2.219 8.917 ( -0.051 -0.204 -2.585) 2.594 9.422 ( -7.469 -12.664 1.491) 14.778 ======================= Grid point 371 (131/489) ======================= q-point: ( 0.47 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.421 ( 17.240 23.929 -0.703) 29.501 3.975 ( 10.401 20.437 0.235) 22.932 4.811 ( 7.455 7.961 -1.010) 10.953 6.642 ( 3.750 7.956 -0.416) 8.805 7.236 ( 4.687 3.545 0.556) 5.903 7.359 ( 0.650 1.290 1.875) 2.367 8.158 ( 0.188 2.700 0.238) 2.717 8.894 ( -0.542 -1.691 -2.255) 2.870 9.181 ( -6.783 -10.252 0.775) 12.318 ======================= Grid point 372 (132/489) ======================= q-point: ( 0.53 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.923 ( 15.743 17.428 -0.677) 23.495 4.312 ( 5.874 17.420 0.149) 18.384 4.975 ( 5.799 2.430 -0.716) 6.328 6.781 ( 2.435 8.812 -0.371) 9.150 7.330 ( -2.526 -1.938 1.750) 3.633 7.358 ( 4.356 1.005 0.596) 4.510 8.187 ( -0.425 3.414 0.250) 3.450 8.857 ( -0.625 -2.069 -1.792) 2.808 8.995 ( -4.087 -7.433 0.212) 8.485 ======================= Grid point 373 (133/489) ======================= q-point: ( 0.59 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.292 ( 10.117 9.596 -0.379) 13.949 4.526 ( 0.217 14.045 0.096) 14.047 5.067 ( 4.167 -0.976 -0.353) 4.294 6.901 ( 0.952 9.142 -0.278) 9.196 7.221 ( -6.143 -2.851 1.445) 6.925 7.437 ( 4.143 -1.899 0.090) 4.558 8.212 ( -1.061 3.696 0.207) 3.851 8.827 ( -0.056 -1.605 -1.207) 2.009 8.891 ( -0.598 -5.168 0.029) 5.202 ======================= Grid point 374 (134/489) ======================= q-point: (-0.35 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.440 ( -0.244 1.619 0.045) 1.638 4.600 ( -5.966 10.417 0.095) 12.005 5.101 ( 2.081 -3.018 -0.092) 3.667 6.984 ( -3.458 8.339 0.186) 9.029 7.110 ( -2.084 -0.841 0.279) 2.264 7.461 ( 2.013 -4.063 -0.157) 4.537 8.221 ( -2.083 3.279 0.108) 3.886 8.822 ( 1.354 -0.788 -0.599) 1.677 8.863 ( 2.219 -3.539 0.038) 4.177 ======================= Grid point 375 (135/489) ======================= q-point: (-0.29 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.314 ( -12.510 -3.826 0.321) 13.086 4.528 ( -12.268 6.822 0.124) 14.037 5.078 ( -0.623 -3.980 -0.000) 4.029 6.914 ( -8.811 3.827 0.192) 9.608 7.173 ( 4.565 3.339 -0.186) 5.659 7.425 ( -0.983 -4.592 -0.252) 4.702 8.207 ( -2.806 2.644 0.060) 3.856 8.853 ( 2.727 -0.186 -0.388) 2.761 8.895 ( 4.664 -2.016 0.195) 5.085 ======================= Grid point 376 (136/489) ======================= q-point: (-0.24 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.953 ( -22.629 -5.297 0.299) 23.242 4.313 ( -18.101 3.492 0.150) 18.436 4.996 ( -4.454 -3.787 -0.069) 5.846 6.788 ( -9.009 2.394 -0.098) 9.323 7.277 ( 3.457 1.925 0.099) 3.958 7.336 ( -4.126 -3.706 -0.186) 5.549 8.181 ( -2.714 1.993 0.075) 3.367 8.904 ( 3.124 -0.138 -0.442) 3.158 8.991 ( 7.731 -0.385 0.258) 7.745 ======================= Grid point 377 (137/489) ======================= q-point: (-0.18 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.445 ( -29.484 -3.717 0.088) 29.717 3.973 ( -23.017 0.929 0.144) 23.036 4.836 ( -10.381 -2.510 -0.238) 10.683 6.649 ( -8.753 0.984 -0.176) 8.810 7.219 ( -5.412 -1.856 -0.025) 5.722 7.313 ( -1.072 0.264 0.405) 1.176 8.153 ( -2.390 1.088 0.089) 2.627 8.950 ( 2.372 -0.190 -0.691) 2.478 9.160 ( 11.261 0.472 0.376) 11.277 ======================= Grid point 378 (138/489) ======================= q-point: (-0.12 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.869 ( -33.456 -0.264 -0.137) 33.457 3.538 ( -26.855 -0.113 0.109) 26.856 4.569 ( -18.774 -0.006 -0.386) 18.778 6.506 ( -7.967 0.104 -0.156) 7.970 7.128 ( -3.456 0.135 0.089) 3.460 7.246 ( -6.685 0.021 0.596) 6.712 8.118 ( -2.202 -0.037 0.082) 2.204 8.973 ( 0.491 0.027 -1.064) 1.173 9.388 ( 13.978 -0.056 0.678) 13.994 ======================= Grid point 379 (139/489) ======================= q-point: (-0.06 0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( -34.719 4.413 -0.185) 34.999 3.046 ( -29.457 1.323 0.074) 29.487 4.177 ( -28.107 4.416 -0.393) 28.454 6.376 ( -6.778 0.116 -0.117) 6.780 7.087 ( -9.264 1.266 -0.165) 9.351 7.118 ( -1.301 1.168 0.872) 1.953 8.077 ( -1.911 -0.925 0.064) 2.124 8.958 ( -2.190 0.688 -1.441) 2.710 9.639 ( 14.941 -1.731 1.064) 15.078 ======================= Grid point 385 (140/489) ======================= q-point: ( 0.29 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( -0.000 35.179 0.823) 35.189 2.790 ( -0.000 28.317 0.632) 28.324 3.978 ( -0.000 33.511 -0.704) 33.519 6.287 ( -0.000 5.064 -0.608) 5.101 7.021 ( -0.000 12.792 0.735) 12.813 7.147 ( 0.000 -1.017 0.088) 1.021 8.038 ( -0.000 0.373 0.267) 0.458 8.902 ( 0.000 4.040 -2.768) 4.897 9.788 ( 0.000 -15.086 2.184) 15.243 ======================= Grid point 386 (141/489) ======================= q-point: ( 0.35 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 5.004 34.874 0.121) 35.232 3.137 ( 7.670 25.573 0.487) 26.703 4.317 ( 3.401 26.587 -0.928) 26.819 6.360 ( 2.600 5.320 -0.539) 5.946 7.123 ( -0.292 4.124 0.165) 4.137 7.180 ( 1.172 8.451 1.208) 8.617 8.059 ( 1.782 0.472 0.239) 1.859 8.924 ( -0.226 1.963 -2.703) 3.348 9.615 ( -3.009 -14.792 1.906) 15.214 ======================= Grid point 387 (142/489) ======================= q-point: ( 0.41 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.957 ( 8.635 32.173 -0.447) 33.315 3.556 ( 11.690 22.389 0.339) 25.260 4.607 ( 3.833 18.170 -1.075) 18.601 6.481 ( 4.655 6.026 -0.461) 7.629 7.161 ( -0.068 5.250 0.475) 5.272 7.294 ( 2.029 5.804 1.546) 6.340 8.106 ( 2.496 0.896 0.219) 2.661 8.917 ( -0.746 -0.053 -2.511) 2.620 9.404 ( -5.076 -13.353 1.380) 14.352 ======================= Grid point 388 (143/489) ======================= q-point: ( 0.47 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.431 ( 10.964 27.353 -0.745) 29.478 3.980 ( 12.036 19.371 0.214) 22.807 4.809 ( 3.144 10.501 -1.000) 11.007 6.636 ( 5.446 7.115 -0.403) 8.969 7.231 ( 1.354 5.555 0.591) 5.748 7.362 ( 0.954 1.071 1.868) 2.355 8.160 ( 2.101 1.560 0.226) 2.627 8.886 ( -1.027 -1.405 -2.176) 2.786 9.186 ( -5.808 -10.914 0.698) 12.383 ======================= Grid point 389 (144/489) ======================= q-point: ( 0.53 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.874 ( 11.526 20.874 -0.754) 23.857 4.354 ( 9.375 16.512 0.092) 18.988 4.932 ( 2.662 4.727 -0.689) 5.469 6.803 ( 4.682 7.975 -0.351) 9.254 7.310 ( 2.036 3.048 0.481) 3.697 7.359 ( -1.057 -2.250 1.911) 3.135 8.210 ( 1.286 2.313 0.240) 2.657 8.845 ( -0.908 -1.863 -1.729) 2.699 8.995 ( -4.869 -8.108 0.137) 9.459 ======================= Grid point 390 (145/489) ======================= q-point: ( 0.59 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.234 ( 9.366 13.340 -0.534) 16.308 4.630 ( 4.479 13.529 -0.061) 14.252 5.003 ( 2.525 0.848 -0.261) 2.677 6.948 ( 2.810 7.209 -0.200) 7.740 7.289 ( -3.423 -2.436 1.492) 4.458 7.370 ( 2.107 -0.021 0.180) 2.115 8.252 ( 0.387 2.727 0.212) 2.762 8.811 ( -0.418 -1.559 -1.218) 2.022 8.860 ( -2.393 -5.836 -0.069) 6.308 ======================= Grid point 391 (146/489) ======================= q-point: ( 0.65 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.447 ( 3.435 5.809 -0.215) 6.752 4.776 ( -1.584 10.248 -0.198) 10.371 5.039 ( 1.996 -1.533 0.095) 2.519 7.037 ( 1.401 2.811 0.327) 3.158 7.212 ( -5.136 2.584 0.404) 5.764 7.392 ( 1.742 -2.257 -0.044) 2.851 8.276 ( -0.775 2.439 0.128) 2.562 8.790 ( 0.524 -2.964 -0.138) 3.013 8.801 ( 0.746 -2.100 -0.601) 2.309 ======================= Grid point 392 (147/489) ======================= q-point: (-0.29 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.457 ( -5.826 0.251 -0.003) 5.831 4.778 ( -7.978 6.792 -0.150) 10.479 5.041 ( 0.735 -2.648 0.149) 2.752 7.046 ( -2.147 -0.724 0.682) 2.366 7.185 ( -2.367 5.919 -0.384) 6.386 7.388 ( 0.659 -2.736 -0.096) 2.816 8.273 ( -2.007 1.740 0.068) 2.657 8.796 ( 3.388 -2.282 0.069) 4.086 8.812 ( 1.967 -0.546 -0.439) 2.088 ======================= Grid point 393 (148/489) ======================= q-point: (-0.24 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.257 ( -15.669 -1.632 -0.037) 15.754 4.633 ( -14.165 2.982 -0.023) 14.476 5.014 ( -1.246 -1.938 -0.031) 2.304 6.958 ( -7.542 0.784 0.084) 7.583 7.236 ( 2.783 2.107 0.200) 3.497 7.358 ( -1.565 -1.738 -0.004) 2.339 8.244 ( -2.657 0.958 0.074) 2.826 8.848 ( 2.863 0.012 -0.461) 2.900 8.864 ( 5.886 -0.959 0.093) 5.964 ======================= Grid point 394 (149/489) ======================= q-point: (-0.18 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.896 ( -23.775 -0.170 -0.269) 23.777 4.352 ( -19.239 -0.056 0.015) 19.239 4.953 ( -4.797 -0.020 -0.267) 4.805 6.813 ( -9.129 0.014 -0.107) 9.129 7.296 ( -2.488 0.116 0.159) 2.495 7.302 ( 0.862 0.066 0.690) 1.106 8.203 ( -2.635 -0.017 0.092) 2.637 8.899 ( 2.981 0.086 -0.729) 3.070 8.988 ( 8.600 -0.092 0.168) 8.602 ======================= Grid point 395 (150/489) ======================= q-point: (-0.12 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.439 ( -29.515 3.282 -0.552) 29.702 3.972 ( -23.032 -1.102 -0.004) 23.058 4.834 ( -10.400 2.490 -0.500) 10.705 6.649 ( -8.716 -0.833 -0.097) 8.757 7.222 ( -5.405 2.110 0.375) 5.814 7.318 ( -1.118 -0.182 0.921) 1.460 8.153 ( -2.404 -1.144 0.085) 2.664 8.946 ( 2.281 0.296 -1.161) 2.576 9.161 ( 11.374 -0.627 0.463) 11.400 ======================= Grid point 396 (151/489) ======================= q-point: (-0.06 0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.943 ( -32.772 7.690 -0.720) 33.670 3.540 ( -25.458 0.659 -0.020) 25.467 4.629 ( -17.705 5.775 -0.638) 18.634 6.499 ( -7.409 -0.612 -0.066) 7.435 7.165 ( -4.180 3.192 0.416) 5.276 7.263 ( -5.776 1.108 1.013) 5.968 8.098 ( -2.062 -1.874 0.059) 2.787 8.973 ( 0.652 0.665 -1.605) 1.856 9.368 ( 13.446 -2.374 0.920) 13.685 ======================= Grid point 403 (152/489) ======================= q-point: ( 0.35 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.811 ( -0.000 35.365 -0.277) 35.366 3.319 ( -0.000 23.508 0.398) 23.511 4.542 ( -0.000 22.863 -1.049) 22.887 6.386 ( -0.000 4.917 -0.479) 4.940 7.177 ( -0.000 5.706 0.387) 5.719 7.257 ( -0.000 7.406 1.414) 7.540 8.044 ( -0.000 0.157 0.215) 0.267 8.933 ( 0.000 0.757 -2.571) 2.680 9.497 ( 0.000 -14.380 1.604) 14.469 ======================= Grid point 404 (153/489) ======================= q-point: ( 0.41 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( 3.102 33.385 -0.667) 33.535 3.607 ( 6.905 20.458 0.276) 21.593 4.750 ( 0.591 17.101 -1.099) 17.146 6.462 ( 3.281 4.951 -0.395) 5.953 7.238 ( -0.887 7.560 0.651) 7.639 7.326 ( 0.632 3.754 1.651) 4.149 8.067 ( 2.218 0.238 0.186) 2.239 8.921 ( -0.702 -0.601 -2.333) 2.509 9.341 ( -2.458 -12.745 1.101) 13.027 ======================= Grid point 405 (154/489) ======================= q-point: ( 0.47 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.577 ( 5.083 28.951 -0.879) 29.407 3.959 ( 10.994 17.085 0.164) 20.318 4.895 ( -0.109 11.210 -0.973) 11.252 6.597 ( 5.985 5.658 -0.339) 8.243 7.300 ( -1.181 7.463 0.704) 7.588 7.357 ( 0.469 -0.700 1.883) 2.063 8.122 ( 3.281 0.703 0.187) 3.361 8.886 ( -1.216 -1.519 -1.985) 2.780 9.168 ( -4.100 -10.141 0.509) 10.951 ======================= Grid point 406 (155/489) ======================= q-point: ( 0.53 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.937 ( 6.299 22.470 -0.844) 23.351 4.319 ( 11.712 13.765 0.066) 18.073 4.972 ( -0.683 6.351 -0.673) 6.423 6.775 ( 6.851 6.722 -0.338) 9.604 7.336 ( -0.542 -2.224 1.611) 2.799 7.350 ( -0.669 3.040 0.822) 3.219 8.190 ( 3.052 1.360 0.205) 3.348 8.841 ( -1.224 -1.755 -1.544) 2.638 9.002 ( -4.709 -7.268 0.049) 8.660 ======================= Grid point 407 (156/489) ======================= q-point: ( 0.59 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.237 ( 6.355 14.850 -0.602) 16.163 4.630 ( 9.297 10.466 -0.060) 13.999 5.004 ( -0.553 2.853 -0.283) 2.920 6.951 ( 4.794 6.570 -0.315) 8.139 7.289 ( -0.178 -4.631 1.574) 4.894 7.367 ( -0.751 1.717 0.226) 1.888 8.253 ( 2.103 1.743 0.185) 2.738 8.803 ( -0.773 -1.393 -1.048) 1.907 8.862 ( -4.079 -4.964 -0.127) 6.426 ======================= Grid point 408 (157/489) ======================= q-point: ( 0.65 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.444 ( 4.273 7.442 -0.290) 8.586 4.841 ( 4.480 7.128 -0.278) 8.424 5.015 ( -0.090 0.545 0.144) 0.571 7.042 ( 0.545 1.899 0.084) 1.978 7.274 ( 0.629 0.500 0.641) 1.027 7.364 ( -0.188 -0.513 0.010) 0.547 8.296 ( 0.800 1.503 0.110) 1.706 8.764 ( -1.966 -3.368 -0.085) 3.900 8.783 ( -0.064 -0.714 -0.572) 0.917 ======================= Grid point 409 (158/489) ======================= q-point: (-0.29 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.525 ( -0.691 1.987 -0.092) 2.106 4.926 ( -1.656 4.605 -0.479) 4.917 5.010 ( 0.048 -1.499 0.447) 1.565 7.044 ( -0.028 -0.693 0.279) 0.747 7.288 ( -2.109 2.739 0.019) 3.457 7.357 ( 0.410 -0.936 -0.041) 1.023 8.310 ( -0.657 0.814 0.051) 1.047 8.730 ( 1.192 -1.732 -0.014) 2.102 8.784 ( 0.875 -0.137 -0.273) 0.927 ======================= Grid point 410 (159/489) ======================= q-point: (-0.24 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.458 ( -7.944 -0.013 -0.132) 7.945 4.854 ( -8.977 0.161 -0.135) 8.980 5.008 ( 0.538 -0.171 0.073) 0.569 7.036 ( -1.197 -0.264 0.082) 1.229 7.252 ( -2.806 0.178 0.188) 2.818 7.359 ( 0.228 0.046 0.052) 0.238 8.291 ( -1.929 -0.020 0.059) 1.930 8.769 ( 4.044 -0.037 -0.052) 4.045 8.808 ( 1.844 0.155 -0.242) 1.866 ======================= Grid point 411 (160/489) ======================= q-point: (-0.18 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.254 ( -15.786 1.450 -0.385) 15.857 4.632 ( -14.231 -3.006 -0.050) 14.545 5.013 ( -1.252 1.885 -0.190) 2.271 6.955 ( -7.360 -0.992 -0.194) 7.429 7.242 ( 2.756 -1.887 0.798) 3.434 7.360 ( -1.503 1.887 0.244) 2.424 8.245 ( -2.650 -0.988 0.098) 2.830 8.849 ( 2.662 0.226 -0.497) 2.718 8.862 ( 5.965 0.823 -0.080) 6.022 ======================= Grid point 412 (161/489) ======================= q-point: (-0.12 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.944 ( -22.784 5.010 -0.726) 23.340 4.311 ( -18.144 -3.616 -0.069) 18.501 4.992 ( -4.536 3.803 -0.447) 5.936 6.788 ( -8.856 -2.314 -0.135) 9.154 7.287 ( 3.432 -1.870 1.149) 4.074 7.342 ( -4.008 3.869 0.503) 5.593 8.182 ( -2.733 -2.039 0.108) 3.411 8.899 ( 2.879 0.330 -0.970) 3.056 8.990 ( 7.878 0.230 0.090) 7.882 ======================= Grid point 413 (162/489) ======================= q-point: (-0.06 0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.565 ( -28.043 9.254 -0.993) 29.547 3.942 ( -20.571 -1.348 -0.070) 20.615 4.919 ( -9.405 5.729 -0.701) 11.035 6.618 ( -7.638 -1.971 -0.064) 7.889 7.301 ( -5.046 4.436 0.636) 6.749 7.316 ( -0.152 -0.040 1.398) 1.406 8.113 ( -2.303 -2.639 0.079) 3.503 8.945 ( 2.341 0.360 -1.510) 2.809 9.141 ( 9.998 -1.580 0.493) 10.134 ======================= Grid point 421 (163/489) ======================= q-point: ( 0.41 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.496 ( -0.000 32.108 -0.912) 32.121 3.739 ( -0.000 17.689 0.180) 17.690 4.903 ( -0.000 13.877 -1.054) 13.917 6.476 ( -0.000 4.097 -0.294) 4.107 7.331 ( -0.000 6.421 1.240) 6.540 7.354 ( -0.000 3.009 1.365) 3.305 8.047 ( -0.000 -0.039 0.139) 0.144 8.911 ( 0.000 -1.406 -2.062) 2.496 9.244 ( 0.000 -10.894 0.689) 10.916 ======================= Grid point 422 (164/489) ======================= q-point: ( 0.47 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.813 ( 1.245 28.083 -1.028) 28.130 3.961 ( 6.493 14.309 0.089) 15.713 5.013 ( -0.995 9.899 -0.879) 9.988 6.552 ( 4.248 3.987 -0.215) 5.830 7.337 ( 0.072 -3.168 1.873) 3.682 7.416 ( -1.920 8.450 0.776) 8.700 8.072 ( 2.697 0.168 0.119) 2.705 8.881 ( -0.758 -1.904 -1.700) 2.663 9.130 ( -2.053 -8.206 0.266) 8.463 ======================= Grid point 423 (165/489) ======================= q-point: ( 0.53 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.090 ( 1.839 21.457 -0.918) 21.555 4.242 ( 10.627 10.720 0.032) 15.095 5.063 ( -2.190 6.161 -0.593) 6.566 6.702 ( 7.704 4.819 -0.233) 9.090 7.294 ( -0.228 -5.979 1.706) 6.222 7.446 ( -3.220 5.936 0.566) 6.776 8.138 ( 3.984 0.742 0.139) 4.055 8.840 ( -1.114 -1.806 -1.242) 2.459 9.011 ( -3.579 -5.416 -0.023) 6.492 ======================= Grid point 424 (166/489) ======================= q-point: ( 0.59 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.302 ( 2.564 13.359 -0.590) 13.616 4.531 ( 11.527 7.097 -0.012) 13.537 5.065 ( -2.569 3.185 -0.293) 4.103 6.902 ( 8.212 5.997 -0.397) 10.176 7.228 ( 0.101 -6.986 1.392) 7.125 7.430 ( -3.468 2.696 0.263) 4.401 8.216 ( 3.632 0.993 0.120) 3.767 8.803 ( -0.981 -1.185 -0.710) 1.695 8.897 ( -4.428 -3.185 -0.121) 5.456 ======================= Grid point 425 (167/489) ======================= q-point: ( 0.65 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.446 ( 3.053 5.636 -0.209) 6.414 4.770 ( 9.206 3.476 -0.018) 9.840 5.045 ( -1.943 1.156 -0.088) 2.262 7.057 ( 1.323 3.856 -0.444) 4.100 7.203 ( 5.145 -3.935 0.836) 6.531 7.390 ( -2.693 0.456 0.050) 2.732 8.279 ( 2.416 0.649 0.042) 2.502 8.779 ( -0.858 -0.576 -0.173) 1.048 8.797 ( -3.817 -1.354 -0.112) 4.052 ======================= Grid point 426 (168/489) ======================= q-point: (-0.29 -0.59 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.522 ( 2.217 0.146 0.039) 2.222 4.913 ( 4.921 0.270 0.130) 4.930 5.022 ( -1.396 -0.208 -0.123) 1.417 7.052 ( -1.314 -0.123 -0.107) 1.324 7.288 ( 3.645 -0.227 0.051) 3.653 7.357 ( -0.986 -0.008 -0.039) 0.987 8.311 ( 0.905 -0.055 -0.025) 0.907 8.729 ( -2.039 0.053 0.027) 2.040 8.777 ( 0.024 0.267 0.087) 0.282 ======================= Grid point 427 (169/489) ======================= q-point: (-0.24 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.526 ( -0.812 -1.841 0.049) 2.013 4.933 ( -1.958 -4.501 0.312) 4.918 5.003 ( 0.298 1.453 -0.292) 1.512 7.039 ( -0.076 0.296 -0.170) 0.350 7.288 ( -1.860 -2.796 0.044) 3.358 7.357 ( 0.463 0.974 -0.016) 1.079 8.309 ( -0.620 -0.890 -0.023) 1.085 8.730 ( 1.120 1.741 -0.004) 2.070 8.788 ( 0.757 0.572 0.157) 0.962 ======================= Grid point 428 (170/489) ======================= q-point: (-0.18 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.455 ( -6.087 -0.232 -0.175) 6.094 4.780 ( -8.177 -6.855 0.013) 10.671 5.039 ( 0.807 2.727 -0.103) 2.845 7.036 ( -2.187 0.148 -0.379) 2.224 7.194 ( -1.924 -5.607 0.557) 5.954 7.390 ( 0.774 2.794 0.135) 2.902 8.272 ( -1.952 -1.798 0.036) 2.654 8.794 ( 3.342 2.268 -0.124) 4.040 8.816 ( 1.668 0.864 -0.035) 1.879 ======================= Grid point 429 (171/489) ======================= q-point: (-0.12 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.306 ( -12.856 3.759 -0.542) 13.406 4.526 ( -12.356 -6.938 -0.076) 14.171 5.076 ( -0.741 4.083 -0.246) 4.157 6.909 ( -8.410 -3.702 -0.322) 9.195 7.185 ( 4.653 -3.601 1.065) 5.979 7.431 ( -0.802 4.651 0.339) 4.732 8.207 ( -2.779 -2.701 0.097) 3.876 8.852 ( 2.419 0.436 -0.505) 2.510 8.892 ( 4.596 1.994 -0.116) 5.011 ======================= Grid point 430 (172/489) ======================= q-point: (-0.06 0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.079 ( -19.785 8.370 -0.904) 21.502 4.225 ( -14.908 -4.240 -0.087) 15.499 5.084 ( -3.784 5.115 -0.519) 6.384 6.723 ( -7.598 -3.825 -0.124) 8.507 7.245 ( 4.941 -2.873 1.409) 5.886 7.450 ( -3.556 6.093 0.588) 7.079 8.127 ( -2.715 -3.209 0.104) 4.205 8.898 ( 2.657 0.171 -1.091) 2.877 8.996 ( 5.908 0.288 0.066) 5.915 ======================= Grid point 439 (173/489) ======================= q-point: ( 0.47 0.47 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.031 ( -0.000 11.008 0.000) 11.008 4.070 ( -0.000 24.268 -1.057) 24.291 5.110 ( -0.000 7.463 -0.677) 7.494 6.544 ( -0.000 2.715 -0.077) 2.716 7.299 ( -0.000 -5.309 1.647) 5.558 7.524 ( -0.000 7.987 0.769) 8.024 8.045 ( -0.000 -0.119 0.042) 0.126 8.863 ( 0.000 -2.048 -1.310) 2.432 9.077 ( 0.000 -5.710 0.055) 5.711 ======================= Grid point 440 (174/489) ======================= q-point: ( 0.53 0.47 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.181 ( 6.282 7.382 -0.076) 9.693 4.277 ( -0.372 17.312 -0.844) 17.336 5.154 ( -1.768 4.677 -0.398) 5.016 6.618 ( 5.525 2.489 -0.024) 6.060 7.242 ( -0.377 -5.919 1.203) 6.052 7.566 ( -3.207 5.327 0.531) 6.241 8.076 ( 3.304 0.205 0.031) 3.310 8.835 ( -0.607 -1.585 -0.794) 1.874 9.015 ( -1.878 -3.338 -0.068) 3.831 ======================= Grid point 441 (175/489) ======================= q-point: ( 0.59 0.47 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.385 ( 8.428 4.540 -0.332) 9.578 4.401 ( 1.642 7.592 -0.199) 7.770 5.144 ( -3.073 2.103 -0.133) 3.726 6.782 ( 9.817 2.725 -0.087) 10.188 7.177 ( -1.009 -4.751 0.622) 4.896 7.531 ( -4.747 2.043 0.207) 5.172 8.151 ( 4.438 0.376 0.012) 4.453 8.809 ( -0.875 -0.614 -0.206) 1.088 8.944 ( -3.466 -1.460 -0.090) 3.762 ======================= Grid point 442 (176/489) ======================= q-point: (-0.35 -0.53 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.443 ( 1.018 0.284 -0.032) 1.058 4.603 ( 11.436 0.006 -0.014) 11.436 5.098 ( -3.140 0.131 0.018) 3.142 6.991 ( 10.980 0.679 -0.075) 11.001 7.121 ( -1.640 -1.181 -0.061) 2.022 7.457 ( -4.403 -0.118 -0.006) 4.405 8.227 ( 3.793 -0.073 -0.066) 3.795 8.792 ( -0.870 0.368 0.312) 0.995 8.866 ( -4.437 0.069 -0.031) 4.438 ======================= Grid point 443 (177/489) ======================= q-point: (-0.29 -0.53 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.451 ( 2.993 -5.238 0.269) 6.039 4.772 ( 9.338 -3.401 0.151) 9.939 5.045 ( -2.117 -1.025 -0.030) 2.353 7.062 ( 0.564 -3.585 0.040) 3.629 7.189 ( 5.992 2.845 -0.665) 6.666 7.388 ( -2.634 -0.584 -0.093) 2.699 8.277 ( 2.431 -0.773 -0.134) 2.554 8.786 ( -1.232 1.236 0.576) 1.838 8.799 ( -3.529 1.440 0.118) 3.814 ======================= Grid point 444 (178/489) ======================= q-point: (-0.24 -0.53 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.450 ( 4.118 -7.192 0.364) 8.296 4.847 ( 4.684 -7.283 0.351) 8.666 5.012 ( -0.381 -0.242 -0.183) 0.487 7.040 ( 0.203 -1.666 -0.179) 1.688 7.263 ( 1.249 -1.315 -0.591) 1.907 7.362 ( -0.107 0.430 -0.134) 0.463 8.294 ( 0.846 -1.596 -0.149) 1.812 8.766 ( -2.056 3.416 0.131) 3.989 8.794 ( -0.234 1.230 0.684) 1.427 ======================= Grid point 445 (179/489) ======================= q-point: (-0.18 -0.53 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.451 ( 3.140 -5.642 0.262) 6.463 4.779 ( -1.723 -10.489 0.121) 10.630 5.038 ( 1.988 1.888 0.014) 2.742 7.033 ( 1.114 -2.275 -0.058) 2.534 7.204 ( -4.369 -3.577 -0.539) 5.672 7.392 ( 1.896 2.202 -0.076) 2.907 8.274 ( -0.692 -2.520 -0.107) 2.616 8.792 ( 0.390 3.803 0.103) 3.824 8.811 ( 0.418 1.707 0.494) 1.826 ======================= Grid point 446 (180/489) ======================= q-point: (-0.12 0.47 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.440 ( -0.689 -1.466 -0.008) 1.620 4.599 ( -6.082 -10.556 -0.026) 12.183 5.102 ( 1.951 3.244 0.025) 3.786 6.981 ( -3.989 -7.411 -0.050) 8.417 7.107 ( -0.846 -0.488 -0.063) 0.979 7.463 ( 2.228 3.995 0.042) 4.574 8.220 ( -1.985 -3.362 -0.023) 3.904 8.829 ( 0.940 1.276 0.128) 1.590 8.863 ( 2.036 3.453 -0.003) 4.008 ======================= Grid point 447 (181/489) ======================= q-point: (-0.06 0.47 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.372 ( -8.654 -7.265 0.087) 11.300 4.385 ( -7.307 3.356 -0.512) 8.057 5.160 ( 0.162 3.978 -0.186) 3.986 6.800 ( -6.700 -6.537 -0.140) 9.361 7.134 ( 3.757 -1.651 0.704) 4.163 7.538 ( 0.524 5.389 0.226) 5.419 8.141 ( -2.670 -3.762 0.060) 4.613 8.860 ( 1.577 0.587 -0.401) 1.730 8.935 ( 2.772 2.079 -0.043) 3.466 ======================= Grid point 457 (182/489) ======================= q-point: ( 0.53 0.53 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.181 ( -0.000 3.743 -0.138) 3.745 4.422 ( -0.000 9.823 -0.618) 9.843 5.207 ( -0.000 2.515 -0.126) 2.518 6.582 ( -0.000 0.962 0.145) 0.973 7.197 ( 0.000 -3.960 0.489) 3.990 7.644 ( -0.000 3.010 0.337) 3.029 8.043 ( 0.000 -0.067 -0.065) 0.094 8.826 ( 0.000 -0.757 -0.206) 0.785 9.007 ( 0.000 -1.509 -0.087) 1.511 ======================= Grid point 458 (183/489) ======================= q-point: (-0.41 -0.47 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.255 ( 6.241 0.006 -0.181) 6.244 4.461 ( -1.140 0.390 -0.203) 1.222 5.202 ( -2.018 0.200 0.139) 2.033 6.646 ( 6.411 0.057 0.214) 6.415 7.167 ( -0.717 -0.656 -0.287) 1.013 7.621 ( -3.838 -0.241 0.033) 3.846 8.078 ( 3.629 -0.035 -0.103) 3.631 8.820 ( -0.525 0.431 0.408) 0.792 8.983 ( -1.839 0.036 -0.076) 1.841 ======================= Grid point 459 (184/489) ======================= q-point: (-0.35 -0.47 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.385 ( 9.515 -3.937 -0.242) 10.300 4.405 ( 0.551 -7.588 0.278) 7.613 5.148 ( -3.130 -1.750 0.311) 3.599 6.786 ( 9.949 -2.519 0.322) 10.268 7.162 ( -1.101 3.541 -1.024) 3.847 7.527 ( -4.686 -2.388 -0.163) 5.262 8.149 ( 4.423 -0.477 -0.166) 4.452 8.819 ( -0.925 1.377 0.888) 1.882 8.944 ( -3.436 1.529 -0.029) 3.761 ======================= Grid point 460 (185/489) ======================= q-point: (-0.29 -0.47 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.312 ( 2.506 -12.977 0.438) 13.223 4.531 ( 11.619 -7.125 -0.037) 13.630 5.071 ( -2.734 -2.880 0.342) 3.986 6.910 ( 8.291 -6.091 0.403) 10.295 7.201 ( 0.102 6.378 -1.510) 6.555 7.425 ( -3.362 -2.928 -0.241) 4.465 8.213 ( 3.629 -1.069 -0.215) 3.789 8.820 ( -1.106 1.801 1.150) 2.406 8.898 ( -4.366 3.199 0.048) 5.413 ======================= Grid point 461 (186/489) ======================= q-point: (-0.24 -0.47 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.248 ( 6.260 -14.628 0.580) 15.921 4.631 ( 9.444 -10.588 0.085) 14.188 5.009 ( -0.809 -2.506 0.285) 2.649 6.956 ( 4.605 -6.528 0.240) 7.993 7.261 ( 0.177 4.188 -1.498) 4.451 7.362 ( -0.644 -1.948 -0.301) 2.073 8.249 ( 2.117 -1.794 -0.230) 2.784 8.824 ( -0.972 1.923 1.223) 2.477 8.864 ( -4.028 4.875 0.108) 6.325 ======================= Grid point 462 (187/489) ======================= q-point: (-0.18 -0.47 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.244 ( 9.195 -13.178 0.618) 16.081 4.631 ( 4.505 -13.741 0.077) 14.461 5.008 ( 2.351 -0.441 0.313) 2.413 6.951 ( 2.718 -6.996 0.221) 7.509 7.262 ( -3.111 1.892 -1.437) 3.915 7.365 ( 2.320 -0.161 -0.339) 2.350 8.248 ( 0.425 -2.769 -0.212) 2.810 8.833 ( -0.735 2.060 1.169) 2.480 8.861 ( -2.377 5.681 0.075) 6.159 ======================= Grid point 463 (188/489) ======================= q-point: (-0.12 -0.47 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.301 ( 9.810 -9.407 0.559) 13.603 4.525 ( 0.167 -14.174 0.019) 14.175 5.073 ( 4.002 1.290 0.332) 4.218 6.906 ( 0.965 -9.052 0.327) 9.110 7.195 ( -5.662 2.369 -1.345) 6.284 7.434 ( 4.352 1.734 -0.296) 4.694 8.208 ( -0.990 -3.744 -0.156) 3.876 8.846 ( -0.556 2.109 0.883) 2.352 8.892 ( -0.590 5.017 0.052) 5.052 ======================= Grid point 475 (189/489) ======================= q-point: (-0.41 -0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.179 ( 0.000 -3.737 -0.254) 3.746 4.428 ( 0.000 -9.097 0.082) 9.097 5.212 ( 0.000 -2.106 0.424) 2.148 6.584 ( -0.000 -0.921 0.349) 0.985 7.183 ( 0.000 2.825 -1.040) 3.010 7.638 ( 0.000 -3.509 -0.199) 3.515 8.042 ( 0.000 0.043 -0.167) 0.173 8.838 ( -0.000 1.573 0.987) 1.857 9.007 ( -0.000 1.533 -0.091) 1.536 ======================= Grid point 476 (190/489) ======================= q-point: (-0.35 -0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.179 ( 6.307 -7.384 -0.292) 9.715 4.288 ( -0.395 -16.839 0.321) 16.847 5.164 ( -1.818 -4.303 0.628) 4.713 6.622 ( 5.578 -2.442 0.427) 6.104 7.216 ( -0.398 5.133 -1.558) 5.379 7.558 ( -3.130 -5.676 -0.333) 6.490 8.074 ( 3.265 -0.235 -0.215) 3.280 8.855 ( -0.653 2.250 1.399) 2.729 9.015 ( -1.839 3.260 -0.131) 3.746 ======================= Grid point 477 (191/489) ======================= q-point: (-0.29 -0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.102 ( 1.831 -21.210 0.426) 21.293 4.240 ( 10.686 -10.766 -0.211) 15.170 5.075 ( -2.316 -5.837 0.701) 6.319 6.709 ( 7.744 -4.819 0.445) 9.132 7.261 ( -0.235 5.613 -1.784) 5.894 7.437 ( -3.123 -6.157 -0.365) 6.914 8.134 ( 3.958 -0.756 -0.245) 4.037 8.867 ( -1.221 2.344 1.623) 3.102 9.010 ( -3.470 5.189 -0.185) 6.245 ======================= Grid point 478 (192/489) ======================= q-point: (-0.24 -0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.950 ( 6.309 -22.374 0.554) 23.253 4.317 ( 11.810 -13.853 -0.134) 18.204 4.985 ( -0.866 -6.040 0.681) 6.140 6.782 ( 6.815 -6.722 0.373) 9.580 7.304 ( -0.179 4.026 -1.725) 4.384 7.339 ( -0.907 -5.119 -0.437) 5.217 8.186 ( 3.039 -1.362 -0.245) 3.339 8.871 ( -1.391 2.240 1.708) 3.141 9.000 ( -4.529 6.897 -0.234) 8.255 ======================= Grid point 479 (193/489) ======================= q-point: (-0.18 -0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.887 ( 11.534 -20.822 0.682) 23.813 4.352 ( 9.455 -16.643 -0.058) 19.142 4.945 ( 2.482 -4.401 0.654) 5.095 6.809 ( 4.630 -7.926 0.291) 9.184 7.302 ( 1.947 -2.900 -0.419) 3.518 7.325 ( -0.847 1.870 -1.733) 2.686 8.206 ( 1.284 -2.308 -0.226) 2.651 8.876 ( -1.142 2.314 1.672) 3.075 8.992 ( -4.653 7.690 -0.246) 8.991 ======================= Grid point 480 (194/489) ======================= q-point: (-0.12 -0.41 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.937 ( 15.695 -17.337 0.815) 23.400 4.310 ( 5.905 -17.521 -0.003) 18.489 4.987 ( 5.629 -2.135 0.629) 6.053 6.786 ( 2.425 -8.785 0.239) 9.117 7.299 ( -3.270 2.067 -1.580) 4.178 7.347 ( 5.278 -1.421 -0.584) 5.497 8.183 ( -0.412 -3.402 -0.184) 3.431 8.888 ( -0.959 2.485 1.478) 3.046 8.991 ( -3.876 7.075 -0.192) 8.069 ======================= Grid point 493 (195/489) ======================= q-point: (-0.35 -0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.028 ( 0.000 -11.028 -0.373) 11.035 4.083 ( 0.000 -24.023 0.313) 24.025 5.124 ( 0.000 -7.140 0.853) 7.191 6.550 ( 0.000 -2.677 0.514) 2.725 7.267 ( 0.000 4.940 -1.816) 5.264 7.513 ( 0.000 -8.191 -0.393) 8.201 8.043 ( 0.000 0.102 -0.244) 0.265 8.891 ( -0.000 2.583 1.763) 3.127 9.074 ( -0.000 5.416 -0.340) 5.427 ======================= Grid point 494 (196/489) ======================= q-point: (-0.29 -0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.825 ( 1.268 -28.031 0.258) 28.061 3.956 ( 6.538 -14.361 -0.383) 15.784 5.030 ( -1.055 -9.663 0.934) 9.765 6.559 ( 4.246 -3.957 0.546) 5.830 7.303 ( 0.061 3.190 -1.804) 3.665 7.405 ( -1.886 -8.549 -0.359) 8.762 8.068 ( 2.680 -0.172 -0.263) 2.698 8.915 ( -0.814 2.358 1.980) 3.185 9.122 ( -1.962 7.700 -0.596) 7.969 ======================= Grid point 495 (197/489) ======================= q-point: (-0.24 -0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.588 ( 5.184 -29.025 0.280) 29.485 3.954 ( 11.077 -17.159 -0.330) 20.427 4.912 ( -0.201 -11.036 0.906) 11.075 6.605 ( 5.945 -5.632 0.490) 8.203 7.290 ( -1.140 -7.394 -0.317) 7.488 7.325 ( 0.381 0.811 -1.668) 1.893 8.118 ( 3.274 -0.696 -0.249) 3.356 8.923 ( -1.325 1.927 2.065) 3.119 9.156 ( -3.893 9.529 -0.788) 10.324 ======================= Grid point 496 (198/489) ======================= q-point: (-0.18 -0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.442 ( 11.139 -27.455 0.430) 29.631 3.976 ( 12.137 -19.460 -0.221) 22.936 4.826 ( 3.056 -10.346 0.846) 10.821 6.644 ( 5.380 -7.083 0.373) 8.902 7.222 ( 1.306 -5.558 -0.364) 5.721 7.331 ( 0.842 -0.849 -1.526) 1.938 8.156 ( 2.100 -1.547 -0.214) 2.617 8.924 ( -1.190 1.767 2.015) 2.933 9.172 ( -5.498 10.307 -0.833) 11.711 ======================= Grid point 497 (199/489) ======================= q-point: (-0.12 -0.35 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.434 ( 17.435 -23.979 0.693) 29.655 3.972 ( 10.492 -20.506 -0.082) 23.034 4.828 ( 7.377 -7.813 0.788) 10.774 6.648 ( 3.688 -7.939 0.232) 8.757 7.226 ( 4.619 -3.585 -0.495) 5.868 7.328 ( 0.475 -1.100 -1.445) 1.877 8.154 ( 0.196 -2.674 -0.160) 2.686 8.932 ( -0.770 2.010 1.830) 2.825 9.167 ( -6.403 9.712 -0.722) 11.655 ======================= Grid point 511 (200/489) ======================= q-point: (-0.29 -0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.505 ( 0.000 -32.244 0.021) 32.244 3.733 ( 0.000 -17.745 -0.499) 17.752 4.922 ( 0.000 -13.782 0.992) 13.818 6.484 ( 0.000 -4.064 0.622) 4.112 7.309 ( 0.000 -1.992 -1.218) 2.335 7.334 ( 0.000 -7.092 -0.627) 7.120 8.043 ( 0.000 0.031 -0.287) 0.289 8.950 ( -0.000 1.782 2.191) 2.824 9.228 ( -0.000 10.235 -1.027) 10.286 ======================= Grid point 512 (201/489) ======================= q-point: (-0.24 -0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.194 ( 3.216 -33.643 -0.135) 33.796 3.599 ( 6.969 -20.531 -0.505) 21.688 4.769 ( 0.576 -17.121 0.921) 17.155 6.472 ( 3.241 -4.923 0.608) 5.926 7.232 ( -0.955 -7.332 -0.007) 7.394 7.297 ( 0.600 -3.465 -1.470) 3.811 8.063 ( 2.229 -0.240 -0.276) 2.259 8.963 ( -0.748 0.899 2.235) 2.523 9.318 ( -2.335 12.102 -1.295) 12.393 ======================= Grid point 513 (202/489) ======================= q-point: (-0.18 -0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.960 ( 8.918 -32.468 -0.065) 33.670 3.549 ( 11.806 -22.465 -0.403) 25.381 4.625 ( 3.845 -18.239 0.813) 18.658 6.490 ( 4.571 -6.004 0.492) 7.562 7.156 ( -0.259 -5.035 -0.039) 5.041 7.268 ( 1.963 -5.517 -1.237) 5.985 8.101 ( 2.516 -0.891 -0.226) 2.678 8.960 ( -0.826 0.287 2.134) 2.306 9.379 ( -4.845 12.801 -1.336) 13.752 ======================= Grid point 514 (203/489) ======================= q-point: (-0.12 -0.29 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( 16.243 -29.118 0.258) 33.343 3.539 ( 13.228 -23.334 -0.210) 26.823 4.564 ( 9.363 -16.240 0.718) 18.760 6.504 ( 4.161 -6.818 0.297) 7.993 7.130 ( 2.008 -2.970 -0.198) 3.591 7.254 ( 3.396 -5.809 -1.083) 6.816 8.119 ( 1.043 -1.942 -0.153) 2.210 8.959 ( -0.171 0.392 1.917) 1.964 9.397 ( -7.158 12.196 -1.191) 14.191 ======================= Grid point 529 (204/489) ======================= q-point: (-0.24 -0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( 0.000 -35.797 -0.517) 35.801 3.310 ( 0.000 -23.593 -0.610) 23.601 4.559 ( 0.000 -23.031 0.794) 23.045 6.396 ( 0.000 -4.896 0.660) 4.941 7.177 ( 0.000 -5.330 0.376) 5.343 7.232 ( 0.000 -7.168 -1.328) 7.290 8.040 ( 0.000 -0.160 -0.295) 0.336 8.978 ( -0.000 -0.568 2.209) 2.281 9.468 ( -0.000 13.867 -1.554) 13.953 ======================= Grid point 530 (205/489) ======================= q-point: (-0.18 -0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 5.256 -35.413 -0.657) 35.807 3.127 ( 7.769 -25.660 -0.579) 26.817 4.332 ( 3.439 -26.812 0.638) 27.039 6.371 ( 2.533 -5.310 0.596) 5.913 7.127 ( -0.322 -4.215 0.625) 4.273 7.157 ( 1.021 -7.813 -1.279) 7.983 8.054 ( 1.812 -0.471 -0.259) 1.890 8.968 ( -0.248 -1.848 2.035) 2.760 9.583 ( -2.909 14.425 -1.548) 14.797 ======================= Grid point 531 (206/489) ======================= q-point: (-0.12 -0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 12.806 -32.578 -0.402) 35.007 3.051 ( 13.244 -26.313 -0.381) 29.461 4.175 ( 10.257 -26.545 0.502) 28.462 6.372 ( 3.581 -5.783 0.400) 6.814 7.088 ( 3.029 -7.931 0.231) 8.493 7.115 ( 0.429 -2.254 -0.834) 2.441 8.079 ( 1.641 -1.246 -0.175) 2.068 8.953 ( 0.530 -2.214 1.771) 2.884 9.643 ( -6.060 13.757 -1.358) 15.094 ======================= Grid point 547 (207/489) ======================= q-point: (-0.18 -0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 0.000 -35.981 -1.112) 35.999 2.778 ( 0.000 -28.427 -0.673) 28.435 3.989 ( 0.000 -33.780 0.458) 33.783 6.298 ( 0.000 -5.063 0.618) 5.101 7.010 ( 0.000 -12.993 -0.469) 13.002 7.147 ( -0.000 1.661 0.197) 1.672 8.033 ( 0.000 -0.369 -0.270) 0.457 8.945 ( -0.000 -3.994 1.796) 4.380 9.754 ( -0.000 14.875 -1.487) 14.949 ======================= Grid point 548 (208/489) ======================= q-point: (-0.12 -0.18 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 7.400 -34.006 -1.125) 34.820 2.563 ( 9.225 -29.554 -0.568) 30.965 3.691 ( 7.831 -36.562 0.315) 37.392 6.268 ( 2.052 -5.036 0.492) 5.460 6.896 ( 3.240 -14.111 -0.400) 14.483 7.164 ( -1.961 4.685 0.235) 5.084 8.041 ( 1.312 -0.687 -0.209) 1.496 8.907 ( 0.839 -5.250 1.488) 5.521 9.867 ( -3.533 14.163 -1.259) 14.651 ======================= Grid point 565 (209/489) ======================= q-point: (-0.12 -0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 0.000 -33.005 -1.582) 33.043 2.159 ( 0.000 -32.211 -0.659) 32.217 3.205 ( 0.000 -43.610 0.217) 43.610 6.203 ( 0.000 -4.549 0.492) 4.576 6.711 ( 0.000 -15.768 -0.342) 15.772 7.254 ( -0.000 8.454 0.333) 8.460 8.022 ( 0.000 -0.481 -0.209) 0.524 8.835 ( 0.000 -7.788 1.154) 7.873 10.036 ( -0.000 13.454 -1.022) 13.492 ======================= Grid point 620 (210/489) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.150 ( -0.000 -0.000 8.093) 8.093 0.150 ( -0.000 -0.000 8.093) 8.093 0.315 ( -0.000 -0.000 17.027) 17.027 6.048 ( 0.000 0.000 -0.446) 0.446 6.048 ( 0.000 0.000 -0.446) 0.446 8.004 ( -0.000 -0.000 0.202) 0.202 8.004 ( -0.000 -0.000 0.202) 0.202 8.066 ( 0.000 0.000 -1.549) 1.549 10.635 ( -0.000 -0.000 0.894) 0.894 ======================= Grid point 621 (211/489) ======================= q-point: ( 0.18 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 8.749 5.051 12.101) 15.764 0.761 ( 30.852 17.812 1.553) 35.658 1.172 ( 47.775 27.583 1.255) 55.181 6.067 ( 1.689 0.975 -0.424) 1.996 6.144 ( 7.935 4.581 -0.223) 9.165 7.763 ( -12.741 -7.356 -0.903) 14.740 8.006 ( 0.183 0.106 0.197) 0.289 8.353 ( 12.897 7.446 -2.810) 15.155 10.482 ( -6.872 -3.968 3.757) 8.780 ======================= Grid point 622 (212/489) ======================= q-point: ( 0.24 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 19.624 11.330 5.578) 23.336 1.478 ( 29.967 17.302 0.778) 34.612 2.251 ( 43.948 25.374 0.396) 50.749 6.122 ( 3.082 1.779 -0.406) 3.582 6.393 ( 12.802 7.391 0.099) 14.783 7.475 ( -11.182 -6.456 -0.460) 12.920 8.013 ( 0.328 0.189 0.188) 0.423 8.611 ( 9.923 5.729 -2.607) 11.751 10.307 ( -9.236 -5.332 2.558) 10.967 ======================= Grid point 623 (213/489) ======================= q-point: ( 0.29 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 26.867 15.512 2.010) 31.088 2.156 ( 27.715 16.001 0.514) 32.007 3.206 ( 37.413 21.601 -0.161) 43.201 6.206 ( 4.070 2.350 -0.394) 4.717 6.712 ( 13.822 7.980 0.430) 15.966 7.258 ( -6.933 -4.003 -0.206) 8.008 8.022 ( 0.355 0.205 0.180) 0.448 8.799 ( 6.786 3.918 -2.649) 8.272 10.066 ( -11.833 -6.832 2.292) 13.854 ======================= Grid point 624 (214/489) ======================= q-point: ( 0.35 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 30.237 17.457 0.314) 34.916 2.769 ( 24.487 14.138 0.381) 28.278 3.983 ( 28.912 16.692 -0.661) 33.391 6.306 ( 4.522 2.611 -0.391) 5.236 7.015 ( 11.345 6.550 0.785) 13.124 7.165 ( -0.705 -0.407 0.188) 0.836 8.030 ( 0.253 0.146 0.177) 0.342 8.912 ( 3.543 2.046 -2.699) 4.901 9.778 ( -13.163 -7.600 2.110) 15.345 ======================= Grid point 625 (215/489) ======================= q-point: ( 0.41 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.762 ( 30.512 17.616 -0.468) 35.235 3.295 ( 20.344 11.745 0.308) 23.493 4.548 ( 19.784 11.422 -1.027) 22.868 6.410 ( 4.374 2.525 -0.395) 5.066 7.200 ( 5.426 3.132 0.585) 6.292 7.252 ( 6.223 3.593 1.273) 7.298 8.034 ( 0.071 0.041 0.182) 0.200 8.952 ( 0.735 0.424 -2.612) 2.747 9.479 ( -12.498 -7.216 1.659) 14.527 ======================= Grid point 626 (216/489) ======================= q-point: ( 0.47 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.447 ( 27.800 16.050 -0.709) 32.108 3.714 ( 15.327 8.849 0.280) 17.700 4.913 ( 12.093 6.982 -1.085) 14.005 6.503 ( 3.640 2.101 -0.408) 4.222 7.329 ( 1.062 0.613 1.764) 2.149 7.369 ( 7.031 4.059 0.739) 8.152 8.034 ( -0.091 -0.053 0.195) 0.221 8.939 ( -1.080 -0.624 -2.325) 2.639 9.224 ( -9.321 -5.382 0.953) 10.805 ======================= Grid point 627 (217/489) ======================= q-point: ( 0.53 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.007 ( 9.552 5.515 0.293) 11.034 4.026 ( 21.163 12.218 -0.514) 24.442 5.124 ( 6.572 3.794 -0.848) 7.636 6.573 ( 2.415 1.394 -0.430) 2.822 7.276 ( -4.936 -2.850 1.918) 6.014 7.546 ( 6.783 3.916 0.427) 7.843 8.032 ( -0.147 -0.085 0.210) 0.270 8.899 ( -1.502 -0.867 -1.835) 2.525 9.061 ( -4.771 -2.754 0.402) 5.523 ======================= Grid point 628 (218/489) ======================= q-point: ( 0.59 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.158 ( 3.254 1.879 0.336) 3.772 4.388 ( 8.805 5.083 0.102) 10.167 5.225 ( 2.317 1.338 -0.502) 2.723 6.611 ( 0.866 0.500 -0.457) 1.099 7.162 ( -3.907 -2.256 1.234) 4.677 7.659 ( 2.400 1.386 -0.052) 2.772 8.029 ( -0.080 -0.046 0.223) 0.242 8.871 ( -0.319 -0.184 -1.134) 1.192 8.995 ( -1.224 -0.707 0.223) 1.431 ======================= Grid point 629 (219/489) ======================= q-point: (-0.35 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.159 ( -3.244 -1.873 0.392) 3.766 4.404 ( -7.650 -4.417 0.843) 8.874 5.231 ( -1.655 -0.956 -0.188) 1.920 6.610 ( -0.794 -0.459 -0.483) 1.036 7.142 ( 2.123 1.226 0.287) 2.468 7.649 ( -3.179 -1.835 -0.532) 3.709 8.030 ( 0.039 0.022 0.232) 0.236 8.884 ( 1.667 0.962 -0.512) 1.991 8.996 ( 1.178 0.680 0.279) 1.388 ======================= Grid point 630 (220/489) ======================= q-point: (-0.29 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.010 ( -9.575 -5.528 0.443) 11.065 4.063 ( -20.751 -11.980 1.191) 23.990 5.143 ( -6.066 -3.502 0.001) 7.004 6.572 ( -2.335 -1.348 -0.501) 2.742 7.231 ( 4.294 2.479 -0.161) 4.961 7.521 ( -7.144 -4.125 -0.744) 8.283 8.032 ( 0.106 0.061 0.235) 0.265 8.936 ( 2.540 1.467 -0.244) 2.943 9.057 ( 4.245 2.451 0.353) 4.915 ======================= Grid point 631 (221/489) ======================= q-point: (-0.24 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.488 ( -27.978 -16.153 1.172) 32.327 3.718 ( -15.396 -8.889 0.481) 17.784 4.937 ( -11.924 -6.884 0.005) 13.769 6.501 ( -3.546 -2.047 -0.509) 4.126 7.290 ( 0.004 0.003 -0.070) 0.070 7.337 ( -7.699 -4.445 -0.708) 8.918 8.035 ( 0.048 0.028 0.232) 0.239 8.988 ( 1.698 0.980 -0.249) 1.976 9.206 ( 8.483 4.898 0.347) 9.801 ======================= Grid point 632 (222/489) ======================= q-point: (-0.18 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( -31.116 -17.965 1.045) 35.945 3.299 ( -20.457 -11.811 0.512) 23.628 4.568 ( -19.997 -11.546 -0.119) 23.091 6.407 ( -4.266 -2.463 -0.507) 4.952 7.187 ( -4.361 -2.518 -0.528) 5.063 7.216 ( -6.341 -3.661 0.143) 7.324 8.035 ( -0.121 -0.070 0.225) 0.265 9.003 ( -0.467 -0.270 -0.471) 0.717 9.449 ( 11.869 6.853 0.456) 13.713 ======================= Grid point 633 (223/489) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( -31.293 -18.067 1.049) 36.149 2.773 ( -24.635 -14.223 0.559) 28.452 3.992 ( -29.293 -16.913 -0.231) 33.826 6.303 ( -4.402 -2.542 -0.500) 5.108 7.007 ( -11.295 -6.521 0.292) 13.046 7.150 ( 1.510 0.872 -0.381) 1.784 8.030 ( -0.310 -0.179 0.217) 0.418 8.957 ( -3.463 -1.999 -0.798) 4.077 9.744 ( 12.862 7.426 0.704) 14.868 ======================= Grid point 638 (224/489) ======================= q-point: ( 0.18 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -0.000 9.545 12.339) 15.600 0.780 ( -0.000 35.430 2.114) 35.493 1.166 ( -0.000 54.968 1.106) 54.979 6.061 ( 0.000 1.751 -0.604) 1.852 6.147 ( -0.000 9.387 -0.147) 9.388 7.759 ( 0.000 -14.687 -0.997) 14.721 8.008 ( -0.000 0.289 0.268) 0.394 8.344 ( -0.000 14.912 -2.867) 15.185 10.493 ( -0.000 -8.210 3.791) 9.043 ======================= Grid point 639 (225/489) ======================= q-point: ( 0.24 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 8.795 16.425 7.628) 20.132 1.306 ( 17.123 31.043 1.197) 35.472 1.966 ( 26.283 44.747 0.512) 51.898 6.099 ( 1.878 2.569 -0.571) 3.233 6.319 ( 6.646 12.058 0.092) 13.769 7.543 ( -6.821 -12.121 -0.641) 13.923 8.015 ( 0.190 0.592 0.252) 0.671 8.537 ( 6.177 10.646 -2.803) 12.623 10.371 ( -4.966 -8.579 2.910) 10.331 ======================= Grid point 640 (226/489) ======================= q-point: ( 0.29 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 17.914 21.259 3.407) 28.009 1.943 ( 21.022 26.442 0.751) 33.788 2.876 ( 30.491 33.985 -0.017) 45.658 6.172 ( 3.047 3.418 -0.523) 4.608 6.598 ( 10.423 12.126 0.387) 15.995 7.315 ( -6.407 -8.200 -0.397) 10.414 8.028 ( 0.116 1.082 0.232) 1.112 8.727 ( 6.061 6.637 -2.785) 9.410 10.169 ( -8.383 -9.642 2.492) 13.017 ======================= Grid point 641 (227/489) ======================= q-point: ( 0.35 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 24.016 22.858 1.093) 33.173 2.562 ( 20.572 22.898 0.541) 30.786 3.685 ( 27.454 24.679 -0.515) 36.919 6.269 ( 3.662 4.154 -0.497) 5.560 6.904 ( 10.685 10.103 0.727) 14.724 7.172 ( -2.378 -3.816 -0.092) 4.497 8.041 ( -0.202 1.544 0.221) 1.573 8.860 ( 4.192 3.371 -2.793) 6.062 9.905 ( -10.741 -10.301 2.282) 15.056 ======================= Grid point 642 (228/489) ======================= q-point: ( 0.41 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( 26.908 22.224 -0.033) 34.899 3.119 ( 18.034 19.688 0.425) 26.702 4.318 ( 21.228 16.150 -0.930) 26.689 6.377 ( 3.629 4.717 -0.485) 5.971 7.138 ( 5.127 2.927 0.639) 5.938 7.184 ( 6.019 4.153 0.805) 7.357 8.052 ( -0.637 1.886 0.219) 2.003 8.926 ( 1.911 0.811 -2.710) 3.414 9.609 ( -11.517 -10.038 1.906) 15.396 ======================= Grid point 643 (229/489) ======================= q-point: ( 0.47 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.143 ( 26.852 19.870 -0.486) 33.408 3.586 ( 14.078 16.443 0.362) 21.650 4.753 ( 14.537 9.063 -1.101) 17.166 6.484 ( 2.909 5.104 -0.484) 5.895 7.264 ( 7.264 2.778 0.599) 7.800 7.325 ( 3.118 2.475 1.590) 4.287 8.058 ( -1.046 2.172 0.229) 2.422 8.933 ( 0.003 -0.867 -2.464) 2.612 9.327 ( -9.968 -8.465 1.245) 13.137 ======================= Grid point 644 (230/489) ======================= q-point: ( 0.53 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.769 ( 23.457 15.669 -0.492) 28.213 3.940 ( 9.016 13.014 0.345) 15.836 5.020 ( 9.222 4.088 -0.958) 10.132 6.575 ( 1.556 5.383 -0.492) 5.625 7.329 ( -3.000 -1.576 1.965) 3.917 7.440 ( 8.400 2.216 0.439) 8.698 8.062 ( -1.341 2.590 0.246) 2.926 8.903 ( -0.955 -1.527 -2.065) 2.740 9.115 ( -6.080 -5.740 0.577) 8.382 ======================= Grid point 645 (231/489) ======================= q-point: ( 0.59 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.161 ( 3.155 9.356 0.329) 9.879 4.243 ( 15.215 8.980 -0.089) 17.668 5.166 ( 5.173 0.770 -0.652) 5.270 6.641 ( -0.366 5.652 -0.500) 5.686 7.222 ( -5.548 -3.409 1.641) 6.715 7.583 ( 6.114 -0.501 0.098) 6.135 8.066 ( -1.613 3.140 0.247) 3.539 8.868 ( -0.563 -1.183 -1.506) 1.996 9.003 ( -1.899 -3.142 0.264) 3.681 ======================= Grid point 646 (232/489) ======================= q-point: (-0.35 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.237 ( -3.229 5.606 0.378) 6.480 4.439 ( 1.087 -0.176 0.505) 1.212 5.218 ( 1.487 -1.682 -0.360) 2.274 6.668 ( -2.901 5.268 -0.479) 6.033 7.133 ( -0.965 -1.134 0.819) 1.699 7.630 ( 1.564 -3.730 -0.299) 4.055 8.068 ( -1.969 3.247 0.217) 3.804 8.861 ( 1.157 -0.129 -0.891) 1.466 8.974 ( 0.903 -1.482 0.241) 1.752 ======================= Grid point 647 (233/489) ======================= q-point: (-0.29 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.163 ( -9.669 1.880 0.419) 9.859 4.275 ( -14.367 -8.303 0.927) 16.619 5.181 ( -2.531 -3.736 -0.172) 4.516 6.642 ( -4.743 3.387 -0.472) 5.847 7.178 ( 4.288 2.172 0.218) 4.812 7.562 ( -3.408 -5.731 -0.543) 6.690 8.064 ( -1.902 2.799 0.210) 3.391 8.898 ( 2.729 0.652 -0.583) 2.865 9.004 ( 3.400 -0.014 0.358) 3.419 ======================= Grid point 648 (234/489) ======================= q-point: (-0.24 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.814 ( -25.015 -12.664 0.964) 28.055 3.944 ( -15.840 -1.402 0.466) 15.909 5.046 ( -7.696 -5.750 -0.149) 9.608 6.575 ( -5.459 1.546 -0.504) 5.696 7.274 ( 2.833 1.738 0.173) 3.328 7.408 ( -6.472 -6.066 -0.558) 8.888 8.061 ( -1.518 2.308 0.223) 2.771 8.954 ( 2.794 0.557 -0.615) 2.915 9.105 ( 7.116 2.008 0.480) 7.409 ======================= Grid point 649 (235/489) ======================= q-point: (-0.18 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.185 ( -30.933 -13.877 0.856) 33.914 3.590 ( -21.348 -4.144 0.487) 21.752 4.780 ( -15.124 -8.078 -0.253) 17.148 6.482 ( -5.844 0.244 -0.516) 5.871 7.237 ( -5.718 -4.658 -0.499) 7.392 7.279 ( -3.218 -1.084 0.404) 3.420 8.058 ( -1.335 1.864 0.225) 2.304 8.992 ( 1.277 -0.180 -0.837) 1.537 9.300 ( 11.332 3.966 0.649) 12.023 ======================= Grid point 650 (236/489) ======================= q-point: (-0.12 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -33.472 -13.071 0.812) 35.943 3.122 ( -26.154 -6.047 0.516) 26.849 4.336 ( -24.989 -10.448 -0.349) 27.087 6.376 ( -5.851 -0.520 -0.509) 5.896 7.134 ( -3.251 -2.404 -0.929) 4.149 7.146 ( -7.393 -3.035 1.062) 8.062 8.052 ( -1.319 1.363 0.218) 1.909 8.982 ( -1.460 -1.140 -1.157) 2.184 9.571 ( 13.865 4.689 0.935) 14.666 ======================= Grid point 656 (237/489) ======================= q-point: ( 0.24 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -0.000 21.781 6.339) 22.685 1.501 ( -0.000 34.503 1.236) 34.525 2.245 ( -0.000 50.657 0.275) 50.658 6.110 ( -0.000 3.365 -0.661) 3.430 6.401 ( -0.000 14.940 0.239) 14.942 7.467 ( 0.000 -13.050 -0.635) 13.065 8.018 ( -0.000 0.460 0.290) 0.544 8.595 ( 0.000 11.504 -2.853) 11.852 10.323 ( -0.000 -10.826 2.798) 11.181 ======================= Grid point 657 (238/489) ======================= q-point: ( 0.29 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 8.186 26.423 3.641) 27.900 1.955 ( 11.566 31.699 0.897) 33.755 2.872 ( 14.515 43.281 -0.058) 45.650 6.163 ( 1.958 4.057 -0.622) 4.548 6.604 ( 4.970 15.235 0.440) 16.031 7.309 ( -3.555 -9.902 -0.470) 10.532 8.031 ( 0.669 0.758 0.271) 1.047 8.718 ( 2.750 8.562 -2.851) 9.434 10.177 ( -4.211 -12.077 2.553) 13.042 ======================= Grid point 658 (239/489) ======================= q-point: ( 0.35 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 15.316 28.168 1.502) 32.098 2.506 ( 15.710 28.085 0.641) 32.187 3.560 ( 18.950 32.603 -0.466) 37.713 6.253 ( 3.209 4.863 -0.569) 5.854 6.863 ( 7.402 13.085 0.708) 15.051 7.170 ( -2.716 -5.326 -0.195) 5.981 8.055 ( 0.666 1.423 0.247) 1.590 8.830 ( 2.847 4.886 -2.829) 6.323 9.955 ( -7.389 -12.687 2.334) 14.867 ======================= Grid point 659 (240/489) ======================= q-point: ( 0.41 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 20.210 27.204 0.250) 33.891 3.054 ( 15.635 24.800 0.489) 29.321 4.159 ( 17.641 21.800 -0.855) 28.057 6.367 ( 3.659 5.784 -0.532) 6.865 7.094 ( 4.235 4.572 0.683) 6.269 7.140 ( 3.854 4.037 0.541) 5.607 8.081 ( 0.094 2.142 0.236) 2.157 8.895 ( 1.792 1.650 -2.725) 3.656 9.685 ( -9.300 -12.468 1.980) 15.681 ======================= Grid point 660 (241/489) ======================= q-point: ( 0.47 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.927 ( 22.504 24.262 -0.340) 33.094 3.545 ( 13.147 21.652 0.393) 25.334 4.603 ( 13.765 12.374 -1.057) 18.539 6.490 ( 3.289 6.724 -0.508) 7.502 7.177 ( 5.198 2.224 0.464) 5.673 7.300 ( 4.212 4.816 1.467) 6.564 8.102 ( -0.627 2.757 0.237) 2.837 8.912 ( 0.496 -0.640 -2.482) 2.611 9.403 ( -9.356 -11.112 1.373) 14.591 ======================= Grid point 661 (242/489) ======================= q-point: ( 0.53 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.543 ( 21.894 19.635 -0.480) 29.413 3.945 ( 9.043 18.402 0.334) 20.507 4.894 ( 9.824 5.508 -0.960) 11.304 6.610 ( 2.173 7.611 -0.488) 7.930 7.318 ( 7.243 2.219 0.486) 7.591 7.363 ( -0.591 0.178 1.793) 1.896 8.118 ( -1.151 3.361 0.250) 3.561 8.891 ( -0.427 -1.769 -2.111) 2.787 9.159 ( -6.960 -8.543 0.672) 11.040 ======================= Grid point 662 (243/489) ======================= q-point: ( 0.59 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.060 ( 17.431 13.135 -0.311) 21.828 4.229 ( 3.795 14.928 0.317) 15.406 5.066 ( 6.628 1.097 -0.672) 6.752 6.714 ( 0.511 8.494 -0.460) 8.521 7.291 ( -5.374 -3.136 1.764) 6.467 7.461 ( 6.785 -0.245 0.177) 6.792 8.133 ( -1.468 3.969 0.251) 4.240 8.857 ( -0.513 -1.788 -1.648) 2.485 9.001 ( -2.954 -5.632 0.255) 6.364 ======================= Grid point 663 (244/489) ======================= q-point: ( 0.65 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.370 ( 1.485 8.673 -0.036) 8.799 4.387 ( 3.919 7.276 0.435) 8.276 5.151 ( 3.691 -1.760 -0.387) 4.107 6.792 ( -2.126 9.231 -0.381) 9.481 7.162 ( -4.577 -3.222 1.144) 5.713 7.539 ( 4.006 -3.392 -0.121) 5.250 8.145 ( -2.042 4.102 0.203) 4.587 8.837 ( 0.562 -0.985 -1.106) 1.584 8.937 ( 0.468 -3.549 0.162) 3.583 ======================= Grid point 664 (245/489) ======================= q-point: (-0.29 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.373 ( -8.286 5.842 0.243) 10.141 4.402 ( -6.812 -1.987 0.535) 7.116 5.159 ( 0.463 -3.702 -0.219) 3.737 6.798 ( -6.765 7.049 -0.238) 9.772 7.131 ( 2.747 0.690 0.450) 2.868 7.530 ( 0.123 -5.453 -0.304) 5.462 8.142 ( -2.728 3.635 0.156) 4.547 8.854 ( 2.246 -0.091 -0.755) 2.371 8.939 ( 2.905 -2.082 0.231) 3.582 ======================= Grid point 665 (246/489) ======================= q-point: (-0.24 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.100 ( -19.331 -8.576 0.555) 21.155 4.232 ( -14.859 4.024 0.334) 15.398 5.089 ( -3.571 -4.969 -0.217) 6.123 6.720 ( -7.848 4.088 -0.319) 8.854 7.230 ( 4.704 2.600 0.381) 5.389 7.436 ( -3.830 -5.954 -0.320) 7.087 8.128 ( -2.670 3.101 0.165) 4.095 8.902 ( 3.140 0.153 -0.789) 3.241 9.001 ( 5.775 -0.413 0.384) 5.803 ======================= Grid point 666 (247/489) ======================= q-point: (-0.18 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.586 ( -27.885 -9.750 0.443) 29.544 3.948 ( -20.516 1.142 0.351) 20.550 4.924 ( -9.333 -5.699 -0.355) 10.941 6.613 ( -7.755 2.199 -0.399) 8.071 7.289 ( -5.684 -4.785 -0.237) 7.434 7.303 ( 0.486 0.720 0.618) 1.066 8.114 ( -2.253 2.533 0.182) 3.396 8.952 ( 2.611 -0.164 -1.058) 2.822 9.143 ( 9.742 1.369 0.606) 9.857 ======================= Grid point 667 (248/489) ======================= q-point: (-0.12 0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.958 ( -32.724 -8.350 0.321) 33.774 3.546 ( -25.412 -0.931 0.366) 25.432 4.631 ( -17.737 -5.794 -0.501) 18.667 6.494 ( -7.454 0.881 -0.415) 7.517 7.157 ( -4.103 -2.837 -0.150) 4.991 7.259 ( -5.720 -1.035 0.771) 5.864 8.100 ( -2.036 1.762 0.183) 2.698 8.976 ( 0.734 -0.574 -1.420) 1.698 9.368 ( 13.323 2.212 0.957) 13.540 ======================= Grid point 674 (249/489) ======================= q-point: ( 0.29 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( -0.000 30.459 2.584) 30.568 2.181 ( -0.000 31.950 0.810) 31.960 3.198 ( -0.000 43.150 -0.243) 43.150 6.187 ( -0.000 4.532 -0.615) 4.574 6.724 ( -0.000 16.015 0.553) 16.024 7.244 ( 0.000 -8.224 -0.386) 8.233 8.029 ( -0.000 0.489 0.269) 0.558 8.774 ( 0.000 7.844 -2.842) 8.343 10.089 ( 0.000 -13.692 2.465) 13.912 ======================= Grid point 675 (250/489) ======================= q-point: ( 0.35 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 6.714 32.377 1.221) 33.088 2.580 ( 9.009 29.387 0.614) 30.743 3.679 ( 7.747 36.099 -0.530) 36.925 6.253 ( 2.175 5.028 -0.555) 5.506 6.912 ( 3.253 14.282 0.742) 14.667 7.160 ( -1.714 -4.221 -0.136) 4.558 8.047 ( 1.257 0.692 0.242) 1.455 8.843 ( 0.847 5.300 -2.785) 6.047 9.920 ( -3.627 -14.421 2.268) 15.042 ======================= Grid point 676 (251/489) ======================= q-point: ( 0.41 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 12.075 31.681 0.186) 33.905 3.063 ( 13.029 26.202 0.456) 29.267 4.156 ( 10.106 26.169 -0.841) 28.065 6.359 ( 3.724 5.790 -0.500) 6.902 7.091 ( 1.561 4.470 0.569) 4.769 7.139 ( 2.390 6.506 0.666) 6.963 8.084 ( 1.594 1.252 0.222) 2.039 8.887 ( 0.587 2.346 -2.652) 3.589 9.692 ( -6.309 -14.224 1.909) 15.677 ======================= Grid point 677 (252/489) ======================= q-point: ( 0.47 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( 15.740 28.675 -0.386) 32.714 3.547 ( 13.068 23.225 0.350) 26.651 4.539 ( 9.293 16.126 -1.015) 18.639 6.493 ( 4.272 6.851 -0.463) 8.087 7.139 ( 2.311 3.241 0.477) 4.009 7.290 ( 3.646 6.255 1.388) 7.372 8.125 ( 1.021 1.958 0.219) 2.219 8.895 ( 0.002 -0.099 -2.400) 2.402 9.434 ( -7.619 -12.944 1.332) 15.079 ======================= Grid point 678 (253/489) ======================= q-point: ( 0.53 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.415 ( 17.237 23.827 -0.563) 29.413 3.977 ( 10.390 20.368 0.268) 22.867 4.803 ( 7.502 8.039 -0.919) 11.034 6.638 ( 3.752 7.994 -0.431) 8.841 7.241 ( 4.658 3.547 0.476) 5.874 7.375 ( 0.731 1.421 1.722) 2.349 8.160 ( 0.196 2.703 0.229) 2.720 8.875 ( -0.457 -1.543 -2.033) 2.592 9.187 ( -6.943 -10.533 0.655) 12.633 ======================= Grid point 679 (254/489) ======================= q-point: ( 0.59 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.918 ( 15.821 17.397 -0.460) 23.520 4.313 ( 5.880 17.332 0.191) 18.303 4.969 ( 5.878 2.579 -0.613) 6.448 6.778 ( 2.439 8.870 -0.371) 9.206 7.344 ( -0.994 -1.405 1.375) 2.202 7.363 ( 2.687 0.372 0.593) 2.776 8.189 ( -0.424 3.410 0.232) 3.444 8.842 ( -0.516 -1.888 -1.601) 2.529 8.997 ( -4.149 -7.599 0.189) 8.660 ======================= Grid point 680 (255/489) ======================= q-point: ( 0.65 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.290 ( 10.259 9.604 -0.199) 14.054 4.527 ( 0.258 13.930 0.125) 13.933 5.064 ( 4.217 -0.812 -0.284) 4.304 6.898 ( 0.967 9.277 -0.218) 9.329 7.233 ( -6.352 -3.101 1.207) 7.171 7.437 ( 4.055 -1.944 -0.023) 4.497 8.214 ( -1.081 3.669 0.195) 3.830 8.816 ( 0.095 -1.387 -1.130) 1.791 8.892 ( -0.583 -5.245 0.059) 5.278 ======================= Grid point 681 (256/489) ======================= q-point: (-0.29 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.441 ( -0.088 1.606 0.063) 1.610 4.601 ( -5.893 10.295 0.095) 11.862 5.100 ( 2.076 -2.891 -0.097) 3.561 6.986 ( -3.399 8.884 0.201) 9.514 7.113 ( -2.349 -1.494 0.327) 2.803 7.459 ( 1.952 -4.057 -0.156) 4.505 8.222 ( -2.102 3.246 0.140) 3.870 8.816 ( 1.432 -0.583 -0.752) 1.719 8.864 ( 2.291 -3.605 0.062) 4.272 ======================= Grid point 682 (257/489) ======================= q-point: (-0.24 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.316 ( -12.402 -3.925 0.141) 13.009 4.529 ( -12.197 6.734 0.111) 13.933 5.078 ( -0.668 -3.921 -0.124) 3.980 6.915 ( -9.050 3.924 0.048) 9.864 7.174 ( 4.701 3.234 0.339) 5.716 7.423 ( -1.016 -4.532 -0.132) 4.647 8.208 ( -2.802 2.622 0.135) 3.840 8.848 ( 2.696 -0.099 -0.751) 2.800 8.897 ( 4.758 -2.043 0.156) 5.180 ======================= Grid point 683 (258/489) ======================= q-point: (-0.18 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.955 ( -22.570 -5.462 0.010) 23.222 4.314 ( -18.046 3.419 0.157) 18.368 4.994 ( -4.514 -3.780 -0.330) 5.897 6.787 ( -9.100 2.446 -0.213) 9.425 7.281 ( 3.508 1.934 0.761) 4.077 7.335 ( -4.133 -3.596 0.023) 5.478 8.182 ( -2.706 1.972 0.157) 3.352 8.897 ( 3.055 -0.082 -1.054) 3.233 8.994 ( 7.826 -0.440 0.337) 7.846 ======================= Grid point 684 (259/489) ======================= q-point: (-0.12 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.445 ( -29.425 -3.922 -0.180) 29.686 3.975 ( -22.977 0.846 0.191) 22.993 4.833 ( -10.421 -2.520 -0.583) 10.737 6.647 ( -8.787 1.058 -0.289) 8.855 7.219 ( -5.437 -1.737 0.175) 5.711 7.319 ( -1.095 0.291 1.033) 1.533 8.154 ( -2.388 1.063 0.163) 2.619 8.940 ( 2.285 -0.156 -1.490) 2.732 9.165 ( 11.410 0.416 0.694) 11.439 ======================= Grid point 692 (260/489) ======================= q-point: ( 0.35 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( -0.000 34.629 0.511) 34.632 2.795 ( -0.000 28.241 0.485) 28.245 3.972 ( -0.000 33.325 -0.694) 33.332 6.282 ( -0.000 5.085 -0.481) 5.108 7.028 ( -0.000 12.782 0.842) 12.810 7.148 ( 0.000 -0.651 0.098) 0.658 8.040 ( -0.000 0.365 0.213) 0.422 8.878 ( 0.000 4.085 -2.671) 4.881 9.807 ( 0.000 -15.250 2.067) 15.389 ======================= Grid point 693 (261/489) ======================= q-point: ( 0.41 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 4.943 34.511 -0.189) 34.864 3.141 ( 7.658 25.511 0.342) 26.638 4.309 ( 3.376 26.447 -0.893) 26.677 6.356 ( 2.600 5.346 -0.402) 5.958 7.126 ( -0.343 4.012 0.533) 4.062 7.190 ( 1.293 8.950 0.940) 9.092 8.061 ( 1.783 0.464 0.181) 1.851 8.901 ( -0.218 2.041 -2.489) 3.226 9.631 ( -3.058 -15.032 1.693) 15.433 ======================= Grid point 694 (262/489) ======================= q-point: ( 0.47 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.952 ( 8.602 31.962 -0.631) 33.106 3.559 ( 11.685 22.332 0.238) 25.205 4.598 ( 3.828 18.131 -0.992) 18.557 6.477 ( 4.646 6.055 -0.352) 7.641 7.166 ( -0.062 5.354 0.616) 5.389 7.307 ( 2.101 6.029 1.386) 6.533 8.107 ( 2.507 0.891 0.172) 2.666 8.896 ( -0.717 0.070 -2.216) 2.330 9.415 ( -5.178 -13.662 1.139) 14.655 ======================= Grid point 695 (263/489) ======================= q-point: ( 0.53 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.425 ( 10.990 27.253 -0.759) 29.395 3.982 ( 12.032 19.310 0.166) 22.753 4.801 ( 3.191 10.574 -0.875) 11.080 6.633 ( 5.434 7.142 -0.333) 8.980 7.236 ( 1.303 5.565 0.586) 5.746 7.378 ( 1.012 1.223 1.666) 2.301 8.162 ( 2.116 1.562 0.187) 2.637 8.868 ( -0.972 -1.242 -1.852) 2.433 9.192 ( -5.927 -11.209 0.523) 12.690 ======================= Grid point 696 (264/489) ======================= q-point: ( 0.59 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.868 ( 11.604 20.854 -0.633) 23.873 4.354 ( 9.360 16.436 0.086) 18.914 4.926 ( 2.754 4.869 -0.566) 5.623 6.800 ( 4.691 8.003 -0.306) 9.282 7.314 ( 2.013 3.095 0.410) 3.715 7.374 ( -1.164 -2.355 1.607) 3.080 8.212 ( 1.294 2.310 0.198) 2.656 8.831 ( -0.836 -1.671 -1.430) 2.353 8.996 ( -4.929 -8.286 0.085) 9.641 ======================= Grid point 697 (265/489) ======================= q-point: ( 0.65 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.230 ( 9.471 13.365 -0.376) 16.385 4.629 ( 4.460 13.411 -0.047) 14.133 5.001 ( 2.618 1.024 -0.178) 2.817 6.946 ( 2.892 7.310 -0.149) 7.863 7.301 ( -3.620 -2.653 1.228) 4.653 7.371 ( 2.014 -0.073 0.038) 2.016 8.253 ( 0.379 2.704 0.170) 2.736 8.801 ( -0.328 -1.345 -0.996) 1.706 8.859 ( -2.381 -5.899 -0.043) 6.362 ======================= Grid point 698 (266/489) ======================= q-point: ( 0.71 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.445 ( 3.531 5.828 -0.146) 6.816 4.774 ( -1.536 10.090 -0.200) 10.208 5.040 ( 1.994 -1.352 0.139) 2.413 7.040 ( 1.645 3.056 0.398) 3.493 7.215 ( -5.518 2.193 0.232) 5.942 7.392 ( 1.705 -2.255 -0.080) 2.828 8.277 ( -0.787 2.408 0.120) 2.536 8.788 ( 0.566 -1.720 -0.343) 1.843 8.796 ( 0.798 -3.175 -0.325) 3.290 ======================= Grid point 699 (267/489) ======================= q-point: (-0.24 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.456 ( -5.780 0.212 -0.099) 5.785 4.777 ( -7.860 6.707 -0.194) 10.334 5.043 ( 0.620 -2.574 0.148) 2.652 7.052 ( -2.273 -1.038 0.666) 2.585 7.183 ( -2.277 6.166 -0.188) 6.576 7.387 ( 0.656 -2.688 -0.042) 2.767 8.273 ( -2.003 1.721 0.115) 2.643 8.796 ( 3.314 -2.214 -0.017) 3.985 8.808 ( 2.043 -0.518 -0.566) 2.182 ======================= Grid point 700 (268/489) ======================= q-point: (-0.18 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.255 ( -15.670 -1.734 -0.258) 15.768 4.632 ( -14.089 2.954 -0.057) 14.395 5.013 ( -1.365 -1.953 -0.140) 2.387 6.958 ( -7.687 0.716 -0.018) 7.720 7.240 ( 2.972 2.198 0.721) 3.766 7.358 ( -1.536 -1.657 0.127) 2.263 8.246 ( -2.648 0.946 0.151) 2.816 8.843 ( 2.694 0.079 -0.813) 2.815 8.865 ( 6.002 -1.000 0.009) 6.085 ======================= Grid point 701 (269/489) ======================= q-point: (-0.12 0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.893 ( -23.784 -0.317 -0.507) 23.792 4.352 ( -19.201 -0.103 0.035) 19.201 4.950 ( -4.899 -0.038 -0.496) 4.924 6.811 ( -9.149 0.030 -0.207) 9.151 7.298 ( -3.204 0.190 0.306) 3.224 7.311 ( 1.652 0.147 1.292) 2.102 8.204 ( -2.638 -0.032 0.171) 2.643 8.890 ( 2.813 0.144 -1.307) 3.106 8.989 ( 8.760 -0.156 0.250) 8.765 ======================= Grid point 710 (270/489) ======================= q-point: ( 0.41 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.807 ( -0.000 35.099 -0.644) 35.105 3.322 ( -0.000 23.456 0.204) 23.457 4.533 ( -0.000 22.769 -0.968) 22.789 6.382 ( -0.000 4.944 -0.286) 4.952 7.182 ( -0.000 5.833 0.710) 5.876 7.269 ( -0.000 7.675 1.171) 7.764 8.046 ( -0.000 0.147 0.131) 0.197 8.912 ( 0.000 0.865 -2.254) 2.414 9.510 ( 0.000 -14.678 1.320) 14.737 ======================= Grid point 711 (271/489) ======================= q-point: ( 0.47 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.182 ( 3.109 33.229 -0.958) 33.388 3.608 ( 6.908 20.416 0.097) 21.553 4.741 ( 0.598 17.095 -0.964) 17.133 6.460 ( 3.267 4.978 -0.201) 5.958 7.245 ( -0.923 7.660 0.843) 7.762 7.340 ( 0.682 3.958 1.420) 4.260 8.068 ( 2.230 0.231 0.102) 2.244 8.902 ( -0.689 -0.457 -1.951) 2.119 9.349 ( -2.507 -13.070 0.819) 13.334 ======================= Grid point 712 (272/489) ======================= q-point: ( 0.53 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.568 ( 5.134 28.897 -1.015) 29.367 3.960 ( 11.002 17.048 0.041) 20.290 4.887 ( -0.069 11.294 -0.807) 11.323 6.595 ( 5.951 5.674 -0.184) 8.225 7.306 ( -1.265 7.467 0.748) 7.610 7.373 ( 0.525 -0.596 1.612) 1.797 8.124 ( 3.305 0.704 0.117) 3.381 8.870 ( -1.185 -1.341 -1.583) 2.389 9.172 ( -4.171 -10.408 0.312) 11.217 ======================= Grid point 713 (273/489) ======================= q-point: ( 0.59 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.929 ( 6.391 22.501 -0.819) 23.406 4.319 ( 11.708 13.728 0.011) 18.043 4.967 ( -0.611 6.478 -0.533) 6.528 6.773 ( 6.820 6.705 -0.236) 9.567 7.347 ( -1.007 1.817 0.965) 2.291 7.359 ( -0.310 -1.103 1.083) 1.577 8.192 ( 3.069 1.357 0.144) 3.359 8.829 ( -1.178 -1.541 -1.163) 2.262 9.002 ( -4.754 -7.404 -0.022) 8.799 ======================= Grid point 714 (274/489) ======================= q-point: ( 0.65 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.232 ( 6.452 14.936 -0.485) 16.277 4.629 ( 9.251 10.432 -0.038) 13.943 5.002 ( -0.443 2.965 -0.227) 3.007 6.948 ( 4.863 6.533 -0.265) 8.148 7.302 ( -0.322 -4.799 1.262) 4.972 7.369 ( -0.843 1.662 0.131) 1.868 8.254 ( 2.103 1.716 0.125) 2.717 8.795 ( -0.732 -1.152 -0.728) 1.547 8.861 ( -4.073 -4.989 -0.108) 6.441 ======================= Grid point 715 (275/489) ======================= q-point: ( 0.71 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.442 ( 4.333 7.530 -0.191) 8.690 4.839 ( 4.344 7.115 -0.184) 8.338 5.016 ( 0.084 0.603 0.095) 0.616 7.043 ( 0.768 1.937 0.038) 2.084 7.279 ( 0.339 0.220 0.487) 0.633 7.363 ( -0.232 -0.523 -0.038) 0.574 8.297 ( 0.797 1.462 0.071) 1.667 8.763 ( -1.931 -3.353 -0.045) 3.869 8.778 ( -0.066 -0.486 -0.390) 0.627 ======================= Grid point 716 (276/489) ======================= q-point: (-0.24 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.524 ( -0.702 2.031 -0.098) 2.151 4.921 ( -1.689 4.599 -0.449) 4.919 5.014 ( 0.080 -1.478 0.420) 1.538 7.046 ( 0.084 -0.888 0.279) 0.935 7.288 ( -2.204 2.776 0.028) 3.545 7.357 ( 0.434 -0.922 -0.042) 1.020 8.310 ( -0.640 0.784 0.058) 1.014 8.730 ( 1.191 -1.736 -0.030) 2.105 8.782 ( 0.808 0.045 -0.271) 0.853 ======================= Grid point 717 (277/489) ======================= q-point: (-0.18 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.456 ( -8.022 -0.023 -0.246) 8.026 4.853 ( -8.896 0.296 -0.247) 8.904 5.009 ( 0.402 -0.315 0.133) 0.528 7.037 ( -1.265 -0.481 0.149) 1.361 7.254 ( -2.589 0.322 0.351) 2.633 7.360 ( 0.282 0.085 0.102) 0.312 8.291 ( -1.901 -0.039 0.108) 1.904 8.768 ( 4.035 -0.066 -0.095) 4.037 8.805 ( 1.690 0.288 -0.453) 1.774 ======================= Grid point 718 (278/489) ======================= q-point: (-0.12 0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.249 ( -15.891 1.395 -0.536) 15.961 4.632 ( -14.211 -2.995 -0.071) 14.523 5.011 ( -1.375 1.851 -0.271) 2.321 6.953 ( -7.358 -1.083 -0.212) 7.441 7.251 ( 2.929 -1.802 1.178) 3.635 7.362 ( -1.416 1.926 0.318) 2.412 8.246 ( -2.634 -1.004 0.167) 2.824 8.842 ( 2.436 0.334 -0.908) 2.621 8.862 ( 6.030 0.778 -0.064) 6.081 ======================= Grid point 728 (279/489) ======================= q-point: ( 0.47 0.47 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.487 ( -0.000 32.037 -1.198) 32.059 3.740 ( -0.000 17.660 -0.028) 17.660 4.894 ( -0.000 13.935 -0.867) 13.962 6.474 ( -0.000 4.125 -0.059) 4.126 7.342 ( -0.000 7.731 1.229) 7.828 7.365 ( -0.000 1.874 1.232) 2.243 8.047 ( -0.000 -0.051 0.032) 0.060 8.894 ( 0.000 -1.238 -1.626) 2.043 9.249 ( 0.000 -11.185 0.432) 11.193 ======================= Grid point 729 (280/489) ======================= q-point: ( 0.53 0.47 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.803 ( 1.288 28.105 -1.220) 28.161 3.961 ( 6.508 14.295 -0.090) 15.707 5.006 ( -0.976 10.018 -0.667) 10.088 6.551 ( 4.211 4.007 0.008) 5.813 7.353 ( 0.085 -3.199 1.524) 3.545 7.423 ( -1.972 8.417 0.816) 8.684 8.072 ( 2.726 0.162 0.019) 2.731 8.868 ( -0.744 -1.698 -1.240) 2.230 9.131 ( -2.080 -8.395 0.091) 8.650 ======================= Grid point 730 (281/489) ======================= q-point: ( 0.59 0.47 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.081 ( 1.940 21.568 -0.976) 21.677 4.242 ( 10.641 10.718 -0.084) 15.104 5.058 ( -2.159 6.302 -0.414) 6.674 6.701 ( 7.621 4.808 -0.062) 9.011 7.307 ( -0.196 -6.153 1.300) 6.292 7.450 ( -3.309 5.815 0.538) 6.712 8.139 ( 4.015 0.731 0.055) 4.081 8.831 ( -1.092 -1.544 -0.790) 2.050 9.011 ( -3.601 -5.485 -0.101) 6.562 ======================= Grid point 731 (282/489) ======================= q-point: ( 0.65 0.47 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.297 ( 2.670 13.538 -0.541) 13.809 4.531 ( 11.538 7.100 -0.045) 13.547 5.063 ( -2.541 3.297 -0.207) 4.167 6.899 ( 8.104 5.907 -0.291) 10.033 7.238 ( 0.150 -7.229 1.005) 7.300 7.432 ( -3.542 2.596 0.225) 4.397 8.217 ( 3.643 0.951 0.045) 3.766 8.798 ( -0.969 -0.880 -0.317) 1.347 8.896 ( -4.429 -3.174 -0.132) 5.450 ======================= Grid point 732 (283/489) ======================= q-point: ( 0.71 0.47 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.445 ( 3.110 5.811 -0.133) 6.592 4.770 ( 9.208 3.535 0.057) 9.863 5.044 ( -1.921 1.178 -0.134) 2.258 7.053 ( 1.604 3.763 -0.502) 4.121 7.210 ( 4.842 -4.204 0.662) 6.447 7.390 ( -2.731 0.409 0.038) 2.762 8.279 ( 2.422 0.591 -0.013) 2.493 8.779 ( -0.812 -0.261 0.095) 0.858 8.796 ( -3.878 -1.335 -0.100) 4.102 ======================= Grid point 733 (284/489) ======================= q-point: (-0.24 -0.53 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.522 ( 2.192 0.273 0.070) 2.210 4.915 ( 4.893 0.515 0.256) 4.927 5.020 ( -1.371 -0.400 -0.242) 1.448 7.050 ( -1.199 -0.234 -0.194) 1.237 7.288 ( 3.628 -0.409 0.053) 3.651 7.357 ( -1.006 -0.022 -0.038) 1.007 8.311 ( 0.929 -0.105 -0.044) 0.935 8.729 ( -2.063 0.101 0.043) 2.066 8.778 ( -0.057 0.497 0.168) 0.527 ======================= Grid point 734 (285/489) ======================= q-point: (-0.18 0.47 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.526 ( -0.927 -1.758 0.017) 1.988 4.935 ( -2.281 -4.357 0.114) 4.919 5.001 ( 0.576 1.343 -0.107) 1.465 7.038 ( 0.001 0.152 -0.061) 0.164 7.289 ( -1.737 -2.865 0.023) 3.350 7.357 ( 0.526 0.974 -0.011) 1.107 8.309 ( -0.574 -0.929 -0.007) 1.092 8.730 ( 1.060 1.765 -0.002) 2.059 8.789 ( 0.585 0.757 0.055) 0.959 ======================= Grid point 735 (286/489) ======================= q-point: (-0.12 0.47 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.453 ( -6.269 -0.177 -0.234) 6.276 4.780 ( -8.224 -6.818 -0.059) 10.683 5.038 ( 0.751 2.714 -0.062) 2.817 7.034 ( -2.319 -0.051 -0.152) 2.324 7.199 ( -1.474 -5.559 0.562) 5.779 7.391 ( 0.867 2.782 0.118) 2.917 8.273 ( -1.898 -1.830 0.078) 2.638 8.793 ( 3.250 2.258 -0.119) 3.959 8.815 ( 1.458 1.043 -0.285) 1.816 ======================= Grid point 746 (287/489) ======================= q-point: ( 0.53 0.53 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.030 ( -0.000 11.000 -0.200) 11.002 4.060 ( -0.000 24.401 -1.229) 24.432 5.105 ( -0.000 7.618 -0.443) 7.631 6.545 ( -0.000 2.741 0.171) 2.747 7.312 ( -0.000 -5.507 1.210) 5.638 7.531 ( -0.000 7.861 0.790) 7.901 8.045 ( 0.000 -0.132 -0.074) 0.151 8.853 ( 0.000 -1.784 -0.811) 1.959 9.077 ( 0.000 -5.801 -0.072) 5.802 ======================= Grid point 747 (288/489) ======================= q-point: ( 0.59 0.53 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.180 ( 6.273 7.401 -0.257) 9.705 4.269 ( -0.278 17.528 -0.946) 17.556 5.152 ( -1.765 4.843 -0.194) 5.158 6.619 ( 5.456 2.510 0.198) 6.009 7.251 ( -0.346 -6.298 0.751) 6.352 7.570 ( -3.270 5.139 0.516) 6.113 8.076 ( 3.342 0.187 -0.074) 3.348 8.830 ( -0.603 -1.248 -0.300) 1.418 9.014 ( -1.883 -3.350 -0.146) 3.846 ======================= Grid point 748 (289/489) ======================= q-point: ( 0.65 0.53 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.381 ( 7.121 5.260 -0.502) 8.868 4.399 ( 3.081 7.155 -0.185) 7.793 5.143 ( -3.091 2.252 -0.008) 3.824 6.782 ( 9.677 2.800 0.062) 10.075 7.181 ( -0.915 -5.282 0.255) 5.367 7.533 ( -4.792 1.882 0.198) 5.152 8.151 ( 4.458 0.325 -0.071) 4.471 8.809 ( -0.887 -0.253 0.208) 0.946 8.943 ( -3.459 -1.425 -0.134) 3.744 ======================= Grid point 749 (290/489) ======================= q-point: (-0.29 -0.47 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.443 ( 1.094 0.526 -0.058) 1.215 4.603 ( 11.494 0.015 -0.031) 11.494 5.098 ( -3.202 0.244 0.039) 3.212 6.990 ( 10.715 1.228 -0.134) 10.786 7.120 ( -1.388 -2.158 -0.142) 2.570 7.457 ( -4.414 -0.222 0.013) 4.419 8.226 ( 3.804 -0.135 -0.119) 3.809 8.796 ( -0.918 0.682 0.574) 1.280 8.866 ( -4.420 0.128 -0.057) 4.422 ======================= Grid point 750 (291/489) ======================= q-point: (-0.24 -0.47 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.453 ( 2.998 -5.069 0.243) 5.894 4.773 ( 9.455 -3.394 0.193) 10.048 5.045 ( -2.250 -0.932 -0.085) 2.437 7.061 ( 0.267 -3.235 -0.256) 3.256 7.184 ( 6.345 2.159 -0.385) 6.713 7.388 ( -2.624 -0.658 -0.073) 2.706 8.276 ( 2.449 -0.824 -0.152) 2.588 8.791 ( -1.832 1.508 0.558) 2.438 8.800 ( -3.016 1.474 0.203) 3.363 ======================= Grid point 751 (292/489) ======================= q-point: (-0.18 -0.47 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.453 ( 4.046 -7.065 0.327) 8.148 4.850 ( 4.722 -7.412 0.322) 8.794 5.010 ( -0.460 -0.028 -0.170) 0.491 7.038 ( 0.156 -1.505 -0.184) 1.525 7.258 ( 1.469 -1.729 -0.484) 2.320 7.361 ( -0.080 0.362 -0.137) 0.395 8.292 ( 0.881 -1.636 -0.139) 1.863 8.767 ( -2.076 3.439 0.123) 4.019 8.800 ( -0.401 1.453 0.607) 1.625 ======================= Grid point 764 (293/489) ======================= q-point: ( 0.59 0.59 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.179 ( -0.000 3.746 -0.319) 3.760 4.415 ( -0.000 10.159 -0.775) 10.189 5.207 ( -0.000 2.693 0.061) 2.694 6.584 ( -0.000 0.984 0.379) 1.054 7.200 ( 0.000 -4.479 0.075) 4.479 7.647 ( -0.000 2.769 0.349) 2.791 8.042 ( 0.000 -0.079 -0.177) 0.194 8.827 ( -0.000 -0.369 0.261) 0.452 9.006 ( 0.000 -1.489 -0.162) 1.498 ======================= Grid point 765 (294/489) ======================= q-point: (-0.35 -0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.253 ( 6.264 0.010 -0.335) 6.273 4.459 ( -1.078 0.726 -0.385) 1.355 5.204 ( -2.042 0.374 0.265) 2.093 6.649 ( 6.360 0.107 0.400) 6.374 7.163 ( -0.689 -1.219 -0.559) 1.508 7.621 ( -3.856 -0.446 0.089) 3.882 8.077 ( 3.646 -0.066 -0.192) 3.652 8.826 ( -0.545 0.800 0.757) 1.228 8.982 ( -1.828 0.065 -0.147) 1.835 ======================= Grid point 766 (295/489) ======================= q-point: (-0.29 -0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.382 ( 9.289 -4.031 -0.372) 10.133 4.407 ( 0.908 -7.252 0.130) 7.310 5.151 ( -3.196 -1.593 0.350) 3.588 6.789 ( 9.919 -2.422 0.376) 10.217 7.153 ( -1.081 3.039 -1.048) 3.392 7.526 ( -4.681 -2.524 -0.069) 5.319 8.148 ( 4.432 -0.516 -0.211) 4.467 8.828 ( -0.982 1.675 1.064) 2.214 8.944 ( -3.402 1.549 -0.096) 3.739 ======================= Grid point 767 (296/489) ======================= q-point: (-0.24 -0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.315 ( 2.564 -12.825 0.264) 13.082 4.530 ( 11.708 -7.148 -0.060) 13.718 5.074 ( -2.847 -2.729 0.304) 3.955 6.913 ( 8.234 -6.073 0.291) 10.235 7.188 ( 0.173 6.089 -1.255) 6.220 7.424 ( -3.350 -3.029 -0.147) 4.519 8.211 ( 3.638 -1.095 -0.219) 3.805 8.831 ( -1.207 2.039 1.152) 2.635 8.898 ( -4.305 3.189 -0.015) 5.357 ======================= Grid point 768 (297/489) ======================= q-point: (-0.18 -0.41 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.252 ( 6.276 -14.522 0.447) 15.827 4.632 ( 9.526 -10.659 0.079) 14.296 5.012 ( -0.923 -2.319 0.228) 2.506 6.958 ( 4.519 -6.435 0.135) 7.865 7.249 ( 0.327 3.927 -1.174) 4.112 7.360 ( -0.639 -2.063 -0.238) 2.173 8.247 ( 2.129 -1.811 -0.205) 2.803 8.834 ( -1.117 2.168 1.077) 2.666 8.865 ( -3.961 4.798 0.063) 6.222 ======================= Grid point 782 (298/489) ======================= q-point: (-0.35 -0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.176 ( 0.000 -3.736 -0.411) 3.759 4.427 ( 0.000 -8.807 -0.229) 8.810 5.216 ( -0.000 -1.930 0.502) 1.994 6.588 ( -0.000 -0.906 0.542) 1.056 7.173 ( 0.000 2.369 -1.145) 2.631 7.637 ( 0.000 -3.696 -0.040) 3.696 8.040 ( 0.000 0.035 -0.259) 0.261 8.847 ( -0.000 1.891 1.197) 2.238 9.006 ( -0.000 1.526 -0.183) 1.537 ======================= Grid point 783 (299/489) ======================= q-point: (-0.29 -0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.176 ( 6.328 -7.399 -0.422) 9.745 4.290 ( -0.327 -16.654 -0.040) 16.657 5.169 ( -1.858 -4.147 0.625) 4.587 6.626 ( 5.551 -2.424 0.554) 6.083 7.203 ( -0.383 4.839 -1.449) 5.065 7.556 ( -3.127 -5.792 -0.116) 6.583 8.072 ( 3.270 -0.245 -0.270) 3.290 8.868 ( -0.690 2.505 1.447) 2.974 9.013 ( -1.808 3.190 -0.238) 3.674 ======================= Grid point 784 (300/489) ======================= q-point: (-0.24 -0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.104 ( 1.929 -21.103 0.078) 21.191 4.237 ( 10.747 -10.806 -0.273) 15.243 5.081 ( -2.392 -5.700 0.616) 6.212 6.713 ( 7.690 -4.806 0.460) 9.080 7.247 ( -0.206 5.471 -1.475) 5.670 7.434 ( -3.129 -6.233 -0.151) 6.976 8.132 ( 3.966 -0.760 -0.252) 4.046 8.881 ( -1.295 2.570 1.526) 3.258 9.008 ( -3.394 5.043 -0.294) 6.086 ======================= Grid point 785 (301/489) ======================= q-point: (-0.18 -0.35 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.953 ( 6.409 -22.322 0.288) 23.226 4.316 ( 11.892 -13.892 -0.151) 18.287 4.990 ( -0.951 -5.900 0.543) 6.001 6.785 ( 6.752 -6.698 0.310) 9.516 7.290 ( -0.117 4.050 -1.332) 4.265 7.336 ( -0.968 -5.290 -0.238) 5.383 8.184 ( 3.045 -1.360 -0.216) 3.342 8.885 ( -1.496 2.458 1.481) 3.236 8.997 ( -4.411 6.705 -0.314) 8.032 ======================= Grid point 800 (302/489) ======================= q-point: (-0.29 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.024 ( 0.000 -11.038 -0.496) 11.049 4.083 ( 0.000 -23.941 -0.156) 23.942 5.131 ( 0.000 -7.018 0.770) 7.060 6.555 ( -0.000 -2.669 0.643) 2.745 7.252 ( 0.000 4.827 -1.553) 5.071 7.511 ( 0.000 -8.252 -0.080) 8.252 8.040 ( 0.000 0.101 -0.304) 0.320 8.907 ( -0.000 2.804 1.681) 3.269 9.070 ( -0.000 5.234 -0.465) 5.255 ======================= Grid point 801 (303/489) ======================= q-point: (-0.24 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.825 ( 1.333 -28.005 -0.205) 28.038 3.953 ( 6.590 -14.392 -0.469) 15.836 5.037 ( -1.087 -9.579 0.767) 9.671 6.564 ( 4.204 -3.950 0.612) 5.801 7.289 ( 0.065 3.227 -1.413) 3.523 7.403 ( -1.908 -8.594 -0.041) 8.803 8.066 ( 2.693 -0.170 -0.288) 2.714 8.932 ( -0.851 2.556 1.767) 3.222 9.116 ( -1.908 7.445 -0.687) 7.716 ======================= Grid point 802 (304/489) ======================= q-point: (-0.18 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.588 ( 5.323 -29.034 -0.091) 29.518 3.951 ( 11.157 -17.185 -0.360) 20.492 4.919 ( -0.241 -10.970 0.678) 10.994 6.609 ( 5.874 -5.622 0.474) 8.145 7.289 ( -1.195 -7.336 -0.035) 7.433 7.312 ( 0.366 0.796 -1.225) 1.506 8.116 ( 3.291 -0.691 -0.231) 3.371 8.940 ( -1.389 2.093 1.700) 3.033 9.149 ( -3.782 9.274 -0.781) 10.045 ======================= Grid point 818 (305/489) ======================= q-point: (-0.24 -0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.503 ( 0.000 -32.289 -0.460) 32.293 3.728 ( 0.000 -17.764 -0.569) 17.774 4.930 ( 0.000 -13.758 0.747) 13.778 6.490 ( 0.000 -4.064 0.673) 4.120 7.299 ( 0.000 -0.640 -0.977) 1.168 7.331 ( 0.000 -8.322 -0.084) 8.323 8.040 ( 0.000 0.035 -0.310) 0.312 8.968 ( -0.000 1.930 1.826) 2.657 9.219 ( -0.000 9.965 -1.003) 10.015 ======================= Grid point 819 (306/489) ======================= q-point: (-0.18 -0.24 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.191 ( 3.323 -33.711 -0.533) 33.879 3.595 ( 7.025 -20.553 -0.530) 21.727 4.776 ( 0.570 -17.131 0.630) 17.152 6.477 ( 3.192 -4.926 0.601) 5.900 7.234 ( -1.057 -7.270 0.307) 7.353 7.286 ( 0.629 -3.383 -1.042) 3.595 8.060 ( 2.251 -0.234 -0.269) 2.279 8.981 ( -0.773 0.993 1.692) 2.109 9.308 ( -2.276 11.887 -1.092) 12.152 ======================= Grid point 836 (307/489) ======================= q-point: (-0.18 -0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( 0.000 -35.908 -0.837) 35.918 3.304 ( 0.000 -23.616 -0.601) 23.624 4.565 ( 0.000 -23.079 0.490) 23.084 6.402 ( 0.000 -4.906 0.625) 4.945 7.182 ( 0.000 -5.120 0.613) 5.157 7.221 ( 0.000 -7.239 -0.915) 7.296 8.037 ( 0.000 -0.152 -0.279) 0.318 8.994 ( -0.000 -0.529 1.484) 1.575 9.456 ( -0.000 13.732 -1.127) 13.778 ======================= Grid point 927 (308/489) ======================= q-point: ( 0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( -0.000 -0.000 7.393) 7.393 0.219 ( -0.000 -0.000 7.393) 7.393 0.460 ( -0.000 -0.000 15.617) 15.617 6.043 ( 0.000 0.000 -0.592) 0.592 6.043 ( 0.000 0.000 -0.592) 0.592 8.006 ( -0.000 -0.000 0.268) 0.268 8.006 ( -0.000 -0.000 0.268) 0.268 8.050 ( 0.000 0.000 -2.060) 2.060 10.644 ( -0.000 -0.000 1.180) 1.180 ======================= Grid point 928 (309/489) ======================= q-point: ( 0.24 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 6.330 3.654 12.333) 14.336 0.777 ( 30.132 17.397 2.064) 34.854 1.184 ( 47.155 27.225 1.414) 54.468 6.063 ( 1.715 0.990 -0.580) 2.063 6.142 ( 8.112 4.683 -0.327) 9.373 7.754 ( -12.447 -7.186 -1.031) 14.409 8.008 ( 0.172 0.099 0.264) 0.330 8.328 ( 12.837 7.411 -2.771) 15.079 10.515 ( -7.382 -4.262 3.639) 9.268 ======================= Grid point 929 (310/489) ======================= q-point: ( 0.29 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 17.539 10.126 6.429) 21.249 1.487 ( 29.757 17.180 1.080) 34.377 2.255 ( 43.697 25.228 0.369) 50.458 6.118 ( 3.107 1.794 -0.570) 3.633 6.394 ( 12.939 7.471 0.152) 14.942 7.470 ( -11.064 -6.388 -0.616) 12.791 8.015 ( 0.316 0.183 0.257) 0.447 8.587 ( 9.973 5.758 -2.878) 11.870 10.331 ( -9.482 -5.475 2.837) 11.311 ======================= Grid point 930 (311/489) ======================= q-point: ( 0.35 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 25.830 14.913 2.540) 29.934 2.161 ( 27.609 15.940 0.743) 31.889 3.205 ( 37.220 21.489 -0.238) 42.978 6.201 ( 4.094 2.364 -0.566) 4.761 6.717 ( 13.947 8.052 0.555) 16.114 7.256 ( -6.804 -3.929 -0.374) 7.866 8.024 ( 0.344 0.199 0.252) 0.471 8.775 ( 6.806 3.929 -2.833) 8.354 10.088 ( -11.933 -6.889 2.461) 13.997 ======================= Grid point 931 (312/489) ======================= q-point: ( 0.41 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 29.741 17.171 0.704) 34.349 2.773 ( 24.420 14.099 0.578) 28.204 3.976 ( 28.750 16.599 -0.722) 33.206 6.302 ( 4.544 2.623 -0.565) 5.277 7.023 ( 11.469 6.622 0.981) 13.279 7.166 ( -0.508 -0.293 -0.089) 0.593 8.031 ( 0.244 0.141 0.252) 0.378 8.887 ( 3.575 2.064 -2.749) 4.960 9.797 ( -13.300 -7.679 2.154) 15.508 ======================= Grid point 932 (313/489) ======================= q-point: ( 0.47 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.759 ( 30.286 17.486 -0.071) 34.972 3.298 ( 20.299 11.720 0.487) 23.445 4.539 ( 19.707 11.378 -1.033) 22.779 6.405 ( 4.393 2.536 -0.569) 5.104 7.205 ( 5.409 3.123 0.574) 6.272 7.263 ( 6.564 3.789 1.088) 7.657 8.036 ( 0.065 0.038 0.259) 0.269 8.929 ( 0.814 0.470 -2.550) 2.717 9.494 ( -12.740 -7.356 1.614) 14.799 ======================= Grid point 933 (314/489) ======================= q-point: ( 0.53 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.443 ( 27.743 16.018 -0.267) 32.036 3.717 ( 15.300 8.834 0.446) 17.673 4.903 ( 12.135 7.006 -1.044) 14.052 6.499 ( 3.655 2.110 -0.579) 4.260 7.345 ( 1.647 0.951 1.696) 2.548 7.375 ( 6.595 3.808 0.468) 7.630 8.036 ( -0.096 -0.055 0.271) 0.293 8.918 ( -0.947 -0.547 -2.223) 2.477 9.232 ( -9.579 -5.530 0.906) 11.098 ======================= Grid point 934 (315/489) ======================= q-point: ( 0.59 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.010 ( 9.542 5.509 0.443) 11.027 4.024 ( 21.255 12.271 -0.075) 24.543 5.117 ( 6.684 3.859 -0.817) 7.761 6.569 ( 2.427 1.402 -0.595) 2.866 7.292 ( -5.040 -2.910 1.811) 6.095 7.549 ( 6.683 3.858 0.163) 7.718 8.034 ( -0.151 -0.087 0.286) 0.335 8.883 ( -1.298 -0.749 -1.794) 2.338 9.064 ( -4.895 -2.826 0.419) 5.668 ======================= Grid point 935 (316/489) ======================= q-point: ( 0.65 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.161 ( 3.253 1.878 0.467) 3.786 4.390 ( 9.019 5.207 0.395) 10.422 5.220 ( 2.435 1.406 -0.545) 2.865 6.606 ( 0.877 0.506 -0.615) 1.185 7.174 ( -4.227 -2.441 1.282) 5.046 7.658 ( 2.245 1.296 -0.205) 2.600 8.032 ( -0.086 -0.050 0.298) 0.314 8.860 ( -0.062 -0.036 -1.263) 1.265 8.997 ( -1.241 -0.717 0.275) 1.460 ======================= Grid point 936 (317/489) ======================= q-point: (-0.29 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.163 ( -3.240 -1.871 0.502) 3.775 4.411 ( -7.479 -4.318 0.848) 8.678 5.229 ( -1.558 -0.900 -0.356) 1.834 6.605 ( -0.782 -0.452 -0.631) 1.102 7.146 ( 1.843 1.064 0.681) 2.234 7.644 ( -3.287 -1.898 -0.489) 3.827 8.032 ( 0.031 0.018 0.303) 0.305 8.878 ( 1.835 1.059 -0.891) 2.298 8.998 ( 1.216 0.702 0.331) 1.443 ======================= Grid point 937 (318/489) ======================= q-point: (-0.24 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.014 ( -9.572 -5.526 0.534) 11.066 4.073 ( -20.705 -11.954 0.965) 23.928 5.141 ( -6.014 -3.472 -0.311) 6.951 6.567 ( -2.320 -1.340 -0.638) 2.754 7.233 ( 4.189 2.419 0.502) 4.863 7.515 ( -7.173 -4.141 -0.542) 8.300 8.035 ( 0.097 0.056 0.300) 0.320 8.931 ( 2.611 1.507 -0.905) 3.148 9.061 ( 4.273 2.467 0.510) 4.960 ======================= Grid point 938 (319/489) ======================= q-point: (-0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.497 ( -27.982 -16.155 0.876) 32.322 3.723 ( -15.394 -8.888 0.563) 17.785 4.935 ( -11.911 -6.877 -0.398) 13.759 6.496 ( -3.529 -2.038 -0.634) 4.124 7.292 ( -0.091 -0.053 0.515) 0.526 7.333 ( -7.611 -4.394 -0.370) 8.796 8.037 ( 0.038 0.022 0.291) 0.295 8.981 ( 1.730 0.999 -1.160) 2.310 9.211 ( 8.493 4.903 0.776) 9.838 ======================= Grid point 945 (320/489) ======================= q-point: ( 0.24 0.24 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -0.000 7.097 11.987) 13.930 0.800 ( -0.000 34.609 2.277) 34.684 1.177 ( -0.000 54.206 1.362) 54.223 6.056 ( 0.000 1.740 -0.662) 1.862 6.145 ( -0.000 9.642 -0.308) 9.647 7.750 ( 0.000 -14.402 -1.060) 14.441 8.011 ( -0.000 0.292 0.295) 0.415 8.320 ( -0.000 14.696 -2.682) 14.938 10.526 ( -0.000 -8.561 3.493) 9.246 ======================= Grid point 946 (321/489) ======================= q-point: ( 0.29 0.24 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 7.510 14.179 7.893) 17.881 1.318 ( 16.900 30.800 1.335) 35.157 1.970 ( 26.139 44.430 0.554) 51.551 6.094 ( 1.916 2.560 -0.636) 3.261 6.319 ( 6.718 12.244 0.051) 13.966 7.537 ( -6.733 -11.998 -0.737) 13.778 8.018 ( 0.174 0.594 0.281) 0.679 8.512 ( 6.192 10.661 -2.871) 12.658 10.397 ( -5.135 -8.870 2.997) 10.678 ======================= Grid point 947 (322/489) ======================= q-point: ( 0.35 0.24 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 16.886 20.102 3.712) 26.514 1.950 ( 20.911 26.336 0.890) 33.640 2.876 ( 30.335 33.800 -0.058) 45.417 6.167 ( 3.073 3.422 -0.615) 4.640 6.602 ( 10.519 12.248 0.441) 16.151 7.311 ( -6.323 -8.108 -0.500) 10.294 8.030 ( 0.106 1.077 0.269) 1.115 8.702 ( 6.079 6.649 -2.826) 9.442 10.191 ( -8.477 -9.750 2.541) 13.167 ======================= Grid point 948 (323/489) ======================= q-point: ( 0.41 0.24 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 23.464 22.327 1.357) 32.417 2.567 ( 20.509 22.831 0.677) 30.698 3.680 ( 27.307 24.540 -0.548) 36.717 6.264 ( 3.678 4.168 -0.606) 5.591 6.911 ( 10.810 10.213 0.828) 14.894 7.171 ( -2.267 -3.690 -0.265) 4.339 8.043 ( -0.207 1.537 0.264) 1.573 8.835 ( 4.215 3.384 -2.717) 6.050 9.925 ( -10.831 -10.392 2.223) 15.174 ======================= Grid point 949 (324/489) ======================= q-point: ( 0.47 0.24 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 26.648 21.968 0.284) 34.536 3.123 ( 17.995 19.637 0.557) 26.641 4.310 ( 21.126 16.066 -0.902) 26.557 6.372 ( 3.639 4.737 -0.602) 6.004 7.144 ( 4.721 2.331 0.727) 5.315 7.190 ( 6.699 5.001 0.520) 8.376 8.054 ( -0.638 1.878 0.265) 2.001 8.902 ( 1.962 0.851 -2.522) 3.307 9.626 ( -11.685 -10.196 1.770) 15.608 ======================= Grid point 950 (325/489) ======================= q-point: ( 0.53 0.24 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.140 ( 26.767 19.748 -0.088) 33.264 3.590 ( 14.059 16.401 0.490) 21.608 4.743 ( 14.529 9.067 -1.005) 17.156 6.479 ( 2.913 5.130 -0.600) 5.930 7.268 ( 7.358 2.782 0.408) 7.877 7.338 ( 3.227 2.651 1.396) 4.404 8.060 ( -1.043 2.166 0.273) 2.419 8.912 ( 0.090 -0.792 -2.220) 2.359 9.338 ( -10.194 -8.669 1.116) 13.428 ======================= Grid point 951 (326/489) ======================= q-point: ( 0.59 0.24 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.766 ( 23.499 15.623 -0.057) 28.219 3.943 ( 9.018 12.980 0.465) 15.812 5.012 ( 9.288 4.161 -0.848) 10.212 6.570 ( 1.553 5.416 -0.600) 5.666 7.346 ( -2.973 -1.560 1.729) 3.776 7.443 ( 8.346 2.196 0.164) 8.632 8.064 ( -1.337 2.583 0.284) 2.922 8.886 ( -0.834 -1.420 -1.852) 2.478 9.120 ( -6.227 -5.886 0.533) 8.585 ======================= Grid point 952 (327/489) ======================= q-point: ( 0.65 0.24 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.164 ( 3.215 9.296 0.429) 9.846 4.243 ( 15.333 9.015 0.265) 17.788 5.160 ( 5.252 0.861 -0.600) 5.356 6.636 ( -0.375 5.700 -0.595) 5.743 7.236 ( -5.729 -3.539 1.448) 6.888 7.583 ( 6.000 -0.553 -0.089) 6.026 8.068 ( -1.615 3.118 0.282) 3.523 8.855 ( -0.386 -1.035 -1.432) 1.809 9.006 ( -1.931 -3.201 0.286) 3.749 ======================= Grid point 953 (328/489) ======================= q-point: (-0.29 0.24 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.241 ( -3.197 5.557 0.462) 6.428 4.444 ( 1.283 -0.161 0.595) 1.423 5.214 ( 1.546 -1.604 -0.420) 2.267 6.663 ( -2.921 5.355 -0.576) 6.127 7.141 ( -1.202 -1.325 0.947) 2.024 7.627 ( 1.448 -3.746 -0.311) 4.028 8.070 ( -1.961 3.203 0.265) 3.765 8.853 ( 1.302 -0.001 -1.068) 1.684 8.976 ( 0.937 -1.493 0.264) 1.782 ======================= Grid point 954 (329/489) ======================= q-point: (-0.24 0.24 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.167 ( -9.636 1.834 0.488) 9.821 4.283 ( -14.250 -8.358 0.715) 16.536 5.179 ( -2.507 -3.688 -0.384) 4.476 6.637 ( -4.788 3.475 -0.578) 5.945 7.183 ( 4.191 2.062 0.743) 4.730 7.558 ( -3.480 -5.700 -0.372) 6.689 8.067 ( -1.882 2.756 0.268) 3.348 8.891 ( 2.760 0.706 -1.025) 3.027 9.007 ( 3.476 -0.002 0.380) 3.497 ======================= Grid point 955 (330/489) ======================= q-point: (-0.18 0.24 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.821 ( -24.955 -12.759 0.631) 28.034 3.948 ( -15.808 -1.448 0.499) 15.882 5.043 ( -7.701 -5.733 -0.492) 9.613 6.570 ( -5.491 1.612 -0.598) 5.754 7.279 ( 2.797 1.701 0.846) 3.381 7.404 ( -6.493 -6.004 -0.282) 8.848 8.063 ( -1.504 2.273 0.274) 2.739 8.946 ( 2.768 0.574 -1.308) 3.115 9.110 ( 7.207 2.016 0.664) 7.513 ======================= Grid point 963 (331/489) ======================= q-point: ( 0.29 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -0.000 19.553 6.290) 20.540 1.512 ( -0.000 34.256 1.165) 34.275 2.248 ( -0.000 50.357 0.359) 50.359 6.104 ( -0.000 3.373 -0.623) 3.430 6.403 ( -0.000 15.128 0.159) 15.128 7.461 ( 0.000 -12.930 -0.663) 12.947 8.020 ( -0.000 0.455 0.276) 0.532 8.569 ( 0.000 11.518 -2.832) 11.861 10.348 ( -0.000 -11.072 2.797) 11.420 ======================= Grid point 964 (332/489) ======================= q-point: ( 0.35 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 7.713 24.993 3.547) 26.396 1.963 ( 11.505 31.559 0.838) 33.601 2.871 ( 14.436 43.052 -0.033) 45.408 6.158 ( 1.965 4.073 -0.580) 4.559 6.607 ( 5.023 15.382 0.410) 16.187 7.305 ( -3.512 -9.786 -0.480) 10.408 8.033 ( 0.665 0.750 0.254) 1.034 8.693 ( 2.753 8.578 -2.756) 9.421 10.199 ( -4.257 -12.209 2.476) 13.165 ======================= Grid point 965 (333/489) ======================= q-point: ( 0.41 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 14.927 27.422 1.469) 31.256 2.512 ( 15.677 27.993 0.635) 32.090 3.555 ( 18.841 32.426 -0.455) 37.505 6.248 ( 3.208 4.888 -0.556) 5.873 6.869 ( 7.496 13.215 0.731) 15.210 7.168 ( -2.653 -5.173 -0.258) 5.819 8.058 ( 0.667 1.412 0.240) 1.580 8.805 ( 2.857 4.904 -2.626) 6.254 9.975 ( -7.449 -12.797 2.162) 14.965 ======================= Grid point 966 (334/489) ======================= q-point: ( 0.47 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 20.005 26.819 0.355) 33.461 3.059 ( 15.619 24.726 0.520) 29.251 4.151 ( 17.550 21.683 -0.793) 27.907 6.362 ( 3.651 5.817 -0.547) 6.890 7.100 ( 3.728 3.626 0.859) 5.271 7.143 ( 4.554 5.289 0.215) 6.983 8.083 ( 0.098 2.131 0.236) 2.146 8.872 ( 1.825 1.693 -2.419) 3.471 9.701 ( -9.414 -12.641 1.743) 15.858 ======================= Grid point 967 (335/489) ======================= q-point: ( 0.53 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( 22.442 24.056 -0.087) 32.899 3.549 ( 13.142 21.585 0.445) 25.275 4.595 ( 13.742 12.355 -0.919) 18.502 6.486 ( 3.279 6.765 -0.538) 7.537 7.181 ( 5.211 2.273 0.338) 5.695 7.312 ( 4.360 5.018 1.239) 6.762 8.104 ( -0.619 2.748 0.238) 2.827 8.891 ( 0.558 -0.562 -2.117) 2.260 9.414 ( -9.527 -11.349 1.155) 14.863 ======================= Grid point 968 (336/489) ======================= q-point: ( 0.59 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.540 ( 21.930 19.523 -0.131) 29.362 3.949 ( 9.052 18.333 0.394) 20.450 4.886 ( 9.867 5.582 -0.787) 11.364 6.606 ( 2.161 7.664 -0.517) 7.979 7.321 ( 7.305 2.231 0.262) 7.642 7.377 ( -0.626 0.253 1.462) 1.611 8.120 ( -1.141 3.353 0.243) 3.550 8.874 ( -0.349 -1.661 -1.755) 2.442 9.165 ( -7.103 -8.749 0.564) 11.284 ======================= Grid point 969 (337/489) ======================= q-point: ( 0.65 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.059 ( 17.532 13.074 0.031) 21.870 4.232 ( 3.835 14.851 0.369) 15.343 5.061 ( 6.682 1.212 -0.536) 6.813 6.710 ( 0.496 8.572 -0.467) 8.599 7.306 ( -5.454 -3.213 1.382) 6.479 7.462 ( 6.702 -0.278 -0.015) 6.708 8.135 ( -1.466 3.951 0.237) 4.221 8.844 ( -0.413 -1.649 -1.388) 2.194 9.004 ( -2.988 -5.735 0.250) 6.472 ======================= Grid point 970 (338/489) ======================= q-point: ( 0.71 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.370 ( 2.049 8.321 0.174) 8.571 4.391 ( 3.558 7.490 0.431) 8.304 5.148 ( 3.713 -1.652 -0.341) 4.078 6.789 ( -2.145 9.367 -0.374) 9.616 7.171 ( -4.738 -3.416 0.952) 5.919 7.538 ( 3.932 -3.404 -0.178) 5.204 8.147 ( -2.047 4.068 0.209) 4.559 8.828 ( 0.661 -0.837 -1.069) 1.510 8.938 ( 0.491 -3.596 0.181) 3.634 ======================= Grid point 971 (339/489) ======================= q-point: (-0.24 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.376 ( -8.194 5.778 0.351) 10.032 4.406 ( -6.722 -2.106 0.332) 7.052 5.157 ( 0.442 -3.626 -0.305) 3.666 6.796 ( -6.848 7.215 -0.329) 9.952 7.136 ( 2.708 0.515 0.753) 2.858 7.527 ( 0.075 -5.422 -0.201) 5.426 8.144 ( -2.717 3.603 0.204) 4.517 8.847 ( 2.250 -0.005 -0.990) 2.459 8.941 ( 2.972 -2.103 0.210) 3.647 ======================= Grid point 972 (340/489) ======================= q-point: (-0.18 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.104 ( -19.255 -8.722 0.264) 21.140 4.235 ( -14.801 3.953 0.318) 15.323 5.086 ( -3.626 -4.937 -0.448) 6.142 6.717 ( -7.939 4.183 -0.415) 8.983 7.236 ( 4.745 2.557 0.987) 5.479 7.434 ( -3.852 -5.886 -0.093) 7.035 8.130 ( -2.654 3.072 0.224) 4.066 8.893 ( 3.052 0.179 -1.244) 3.300 9.005 ( 5.901 -0.420 0.375) 5.928 ======================= Grid point 981 (341/489) ======================= q-point: ( 0.35 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -0.000 29.298 2.271) 29.386 2.187 ( -0.000 31.827 0.642) 31.833 3.196 ( -0.000 42.924 -0.191) 42.924 6.182 ( -0.000 4.555 -0.491) 4.581 6.728 ( -0.000 16.164 0.497) 16.172 7.241 ( 0.000 -8.078 -0.337) 8.085 8.032 ( -0.000 0.478 0.218) 0.526 8.750 ( 0.000 7.863 -2.629) 8.291 10.110 ( 0.000 -13.810 2.278) 13.997 ======================= Grid point 982 (342/489) ======================= q-point: ( 0.41 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 6.578 31.639 0.923) 32.328 2.585 ( 9.005 29.294 0.461) 30.651 3.674 ( 7.693 35.902 -0.468) 36.720 6.248 ( 2.163 5.058 -0.424) 5.517 6.919 ( 3.305 14.434 0.722) 14.825 7.159 ( -1.687 -4.037 -0.124) 4.377 8.049 ( 1.261 0.680 0.187) 1.445 8.819 ( 0.847 5.330 -2.462) 5.932 9.940 ( -3.659 -14.553 1.988) 15.136 ======================= Grid point 983 (343/489) ======================= q-point: ( 0.47 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 11.986 31.253 0.048) 33.473 3.067 ( 13.040 26.124 0.359) 29.200 4.149 ( 10.043 26.032 -0.735) 27.912 6.355 ( 3.698 5.829 -0.398) 6.914 7.097 ( 1.200 3.682 0.804) 3.956 7.144 ( 2.867 7.651 0.325) 8.177 8.086 ( 1.606 1.240 0.177) 2.036 8.865 ( 0.601 2.402 -2.236) 3.336 9.708 ( -6.384 -14.420 1.578) 15.849 ======================= Grid point 984 (344/489) ======================= q-point: ( 0.53 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.854 ( 15.737 28.431 -0.324) 32.498 3.550 ( 13.085 23.150 0.304) 26.594 4.530 ( 9.275 16.090 -0.840) 18.591 6.489 ( 4.243 6.896 -0.394) 8.106 7.143 ( 2.289 3.322 0.440) 4.058 7.302 ( 3.759 6.474 1.117) 7.570 8.127 ( 1.035 1.949 0.182) 2.214 8.876 ( 0.040 -0.011 -1.932) 1.932 9.445 ( -7.739 -13.202 1.037) 15.338 ======================= Grid point 985 (345/489) ======================= q-point: ( 0.59 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.411 ( 17.302 23.688 -0.342) 29.336 3.980 ( 10.404 20.289 0.258) 22.803 4.796 ( 7.546 8.105 -0.707) 11.096 6.635 ( 3.731 8.045 -0.381) 8.877 7.244 ( 4.593 3.569 0.326) 5.826 7.389 ( 0.792 1.549 1.332) 2.191 8.162 ( 0.209 2.699 0.189) 2.713 8.859 ( -0.402 -1.427 -1.569) 2.159 9.192 ( -7.056 -10.773 0.489) 12.888 ======================= Grid point 986 (346/489) ======================= q-point: ( 0.65 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.915 ( 15.924 17.318 -0.175) 23.527 4.315 ( 5.898 17.234 0.198) 18.217 4.964 ( 5.940 2.704 -0.429) 6.540 6.774 ( 2.438 8.946 -0.316) 9.278 7.354 ( 1.978 -0.204 0.715) 2.114 7.368 ( -0.426 -0.879 0.595) 1.144 8.191 ( -0.418 3.400 0.184) 3.431 8.830 ( -0.458 -1.752 -1.204) 2.174 8.998 ( -4.181 -7.735 0.164) 8.794 ======================= Grid point 987 (347/489) ======================= q-point: ( 0.71 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.289 ( 10.368 9.547 0.014) 14.094 4.528 ( 0.301 13.804 0.129) 13.808 5.062 ( 4.237 -0.672 -0.174) 4.294 6.897 ( 0.989 9.443 -0.124) 9.495 7.242 ( -6.499 -3.305 0.771) 7.332 7.437 ( 4.001 -1.955 -0.107) 4.455 8.215 ( -1.083 3.647 0.160) 3.807 8.807 ( 0.147 -1.233 -0.903) 1.535 8.892 ( -0.564 -5.311 0.087) 5.342 ======================= Grid point 988 (348/489) ======================= q-point: (-0.24 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.441 ( -0.002 1.526 0.073) 1.528 4.602 ( -5.826 10.166 0.078) 11.717 5.099 ( 2.023 -2.778 -0.084) 3.438 6.987 ( -3.512 9.370 0.193) 10.008 7.116 ( -2.299 -1.998 0.310) 3.062 7.458 ( 1.933 -4.031 -0.117) 4.472 8.223 ( -2.096 3.225 0.156) 3.850 8.809 ( 1.407 -0.454 -0.807) 1.685 8.864 ( 2.332 -3.664 0.075) 4.344 ======================= Grid point 989 (349/489) ======================= q-point: (-0.18 0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.316 ( -12.359 -4.053 -0.062) 13.007 4.530 ( -12.119 6.646 0.086) 13.822 5.076 ( -0.779 -3.869 -0.229) 3.953 6.915 ( -9.250 4.020 -0.127) 10.086 7.179 ( 4.920 3.180 0.843) 5.919 7.423 ( -1.004 -4.470 0.012) 4.581 8.209 ( -2.789 2.608 0.191) 3.823 8.840 ( 2.569 -0.042 -1.012) 2.762 8.898 ( 4.848 -2.084 0.087) 5.277 ======================= Grid point 999 (350/489) ======================= q-point: ( 0.41 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( -0.000 34.069 0.132) 34.070 2.799 ( -0.000 28.164 0.272) 28.166 3.966 ( -0.000 33.137 -0.592) 33.143 6.279 ( -0.000 5.117 -0.290) 5.125 7.036 ( -0.000 12.946 0.883) 12.976 7.148 ( 0.000 -0.427 0.049) 0.430 8.041 ( -0.000 0.351 0.131) 0.375 8.856 ( 0.000 4.131 -2.244) 4.701 9.824 ( 0.000 -15.421 1.702) 15.515 ======================= Grid point 1000 (351/489) ======================= q-point: ( 0.47 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 4.938 34.147 -0.473) 34.506 3.143 ( 7.675 25.447 0.149) 26.579 4.302 ( 3.352 26.316 -0.738) 26.538 6.353 ( 2.577 5.381 -0.210) 5.970 7.132 ( -0.454 3.821 0.798) 3.930 7.196 ( 1.449 9.538 0.574) 9.665 8.062 ( 1.794 0.451 0.098) 1.853 8.881 ( -0.214 2.113 -1.982) 2.905 9.644 ( -3.097 -15.263 1.296) 15.628 ======================= Grid point 1001 (352/489) ======================= q-point: ( 0.53 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.946 ( 8.651 31.746 -0.727) 32.912 3.560 ( 11.715 22.272 0.100) 25.166 4.590 ( 3.824 18.097 -0.776) 18.513 6.475 ( 4.604 6.093 -0.191) 7.639 7.171 ( -0.118 5.439 0.650) 5.479 7.318 ( 2.184 6.264 1.055) 6.718 8.108 ( 2.529 0.883 0.101) 2.681 8.878 ( -0.700 0.172 -1.668) 1.817 9.424 ( -5.253 -13.934 0.796) 14.912 ======================= Grid point 1002 (353/489) ======================= q-point: ( 0.59 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.418 ( 11.091 27.137 -0.665) 29.324 3.983 ( 12.060 19.250 0.088) 22.716 4.794 ( 3.232 10.631 -0.635) 11.130 6.631 ( 5.393 7.173 -0.210) 8.977 7.241 ( 1.214 5.583 0.492) 5.735 7.391 ( 1.056 1.371 1.233) 2.125 8.163 ( 2.138 1.560 0.123) 2.650 8.854 ( -0.941 -1.116 -1.311) 1.962 9.195 ( -6.002 -11.448 0.321) 12.930 ======================= Grid point 1003 (354/489) ======================= q-point: ( 0.65 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.863 ( 11.723 20.804 -0.421) 23.883 4.355 ( 9.365 16.367 0.062) 18.857 4.922 ( 2.832 4.971 -0.371) 5.733 6.798 ( 4.686 8.030 -0.208) 9.300 7.317 ( 1.962 3.143 0.275) 3.715 7.386 ( -1.267 -2.414 1.071) 2.929 8.213 ( 1.306 2.306 0.130) 2.653 8.820 ( -0.800 -1.527 -0.945) 1.966 8.997 ( -4.952 -8.419 0.044) 9.768 ======================= Grid point 1004 (355/489) ======================= q-point: ( 0.71 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.227 ( 9.569 13.345 -0.164) 16.422 4.629 ( 4.441 13.308 -0.029) 14.029 5.000 ( 2.701 1.150 -0.072) 2.937 6.945 ( 2.979 7.393 -0.062) 7.971 7.310 ( -3.830 -2.806 0.730) 4.804 7.371 ( 1.974 -0.077 -0.067) 1.977 8.255 ( 0.380 2.686 0.108) 2.715 8.794 ( -0.306 -1.191 -0.634) 1.383 8.859 ( -2.361 -5.949 -0.006) 6.400 ======================= Grid point 1005 (356/489) ======================= q-point: ( 0.76 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.444 ( 3.573 5.795 -0.057) 6.808 4.773 ( -1.512 9.940 -0.174) 10.056 5.041 ( 1.990 -1.204 0.162) 2.331 7.044 ( 1.918 3.236 0.452) 3.788 7.216 ( -5.825 1.956 -0.038) 6.145 7.391 ( 1.697 -2.238 -0.079) 2.810 8.278 ( -0.777 2.388 0.098) 2.513 8.784 ( 0.539 -0.874 -0.462) 1.126 8.795 ( 0.801 -3.922 -0.044) 4.004 ======================= Grid point 1006 (357/489) ======================= q-point: (-0.18 0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.455 ( -5.801 0.145 -0.183) 5.806 4.775 ( -7.751 6.602 -0.208) 10.184 5.044 ( 0.475 -2.493 0.126) 2.541 7.057 ( -2.537 -1.284 0.514) 2.890 7.182 ( -1.919 6.410 0.079) 6.692 7.387 ( 0.687 -2.641 0.022) 2.729 8.275 ( -1.979 1.710 0.145) 2.619 8.795 ( 2.973 -1.760 -0.245) 3.464 8.803 ( 2.263 -0.929 -0.476) 2.492 ======================= Grid point 1017 (358/489) ======================= q-point: ( 0.47 0.47 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.800 ( -0.000 34.847 -0.924) 34.859 3.323 ( -0.000 23.408 -0.018) 23.408 4.525 ( -0.000 22.686 -0.757) 22.698 6.381 ( -0.000 4.978 -0.055) 4.978 7.189 ( -0.000 5.902 0.899) 5.971 7.277 ( -0.000 7.989 0.803) 8.029 8.047 ( -0.000 0.133 0.029) 0.136 8.894 ( 0.000 0.957 -1.683) 1.936 9.520 ( 0.000 -14.945 0.913) 14.972 ======================= Grid point 1018 (359/489) ======================= q-point: ( 0.53 0.47 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.173 ( 3.159 33.084 -1.117) 33.253 3.608 ( 6.933 20.377 -0.097) 21.525 4.734 ( 0.604 17.094 -0.701) 17.119 6.459 ( 3.232 5.010 0.022) 5.962 7.253 ( -0.994 7.731 0.891) 7.846 7.351 ( 0.742 4.165 1.017) 4.351 8.069 ( 2.252 0.221 0.004) 2.263 8.887 ( -0.682 -0.342 -1.350) 1.551 9.355 ( -2.539 -13.338 0.480) 13.586 ======================= Grid point 1019 (360/489) ======================= q-point: ( 0.59 0.47 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.559 ( 5.247 28.841 -1.007) 29.332 3.959 ( 11.041 17.016 -0.096) 20.285 4.881 ( -0.043 11.361 -0.535) 11.374 6.594 ( 5.888 5.691 0.002) 8.189 7.313 ( -1.376 7.463 0.679) 7.619 7.385 ( 0.574 -0.494 1.118) 1.350 8.124 ( 3.338 0.703 0.033) 3.412 8.858 ( -1.170 -1.201 -0.991) 1.948 9.173 ( -4.209 -10.609 0.111) 11.414 ======================= Grid point 1020 (361/489) ======================= q-point: ( 0.65 0.47 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.922 ( 6.532 22.516 -0.677) 23.454 4.319 ( 11.738 13.704 -0.054) 18.044 4.963 ( -0.565 6.562 -0.324) 6.594 6.771 ( 6.763 6.682 -0.094) 9.508 7.354 ( -1.264 4.191 0.521) 4.408 7.367 ( -0.170 -3.536 0.845) 3.640 8.193 ( 3.091 1.352 0.063) 3.374 8.821 ( -1.162 -1.373 -0.622) 1.904 9.002 ( -4.765 -7.496 -0.075) 8.882 ======================= Grid point 1021 (362/489) ======================= q-point: ( 0.71 0.47 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.228 ( 6.565 14.987 -0.300) 16.364 4.629 ( 9.234 10.426 -0.014) 13.927 5.000 ( -0.367 3.015 -0.143) 3.040 6.946 ( 4.905 6.468 -0.169) 8.119 7.311 ( -0.425 -4.912 0.700) 4.980 7.370 ( -0.939 1.666 0.077) 1.914 8.255 ( 2.110 1.692 0.049) 2.705 8.790 ( -0.736 -0.966 -0.298) 1.251 8.860 ( -4.051 -5.006 -0.076) 6.440 ======================= Grid point 1022 (363/489) ======================= q-point: ( 0.76 0.47 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.441 ( 4.369 7.576 -0.067) 8.746 4.838 ( 4.207 7.146 -0.064) 8.292 5.017 ( 0.249 0.591 0.033) 0.642 7.043 ( 0.980 1.905 0.010) 2.142 7.282 ( 0.127 0.096 0.185) 0.244 7.363 ( -0.273 -0.515 -0.024) 0.583 8.297 ( 0.810 1.432 0.024) 1.645 8.763 ( -1.928 -3.350 -0.012) 3.865 8.776 ( -0.115 -0.322 -0.140) 0.369 ======================= Grid point 1023 (364/489) ======================= q-point: (-0.18 0.47 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.523 ( -0.761 2.048 -0.091) 2.187 4.918 ( -1.812 4.562 -0.368) 4.923 5.017 ( 0.186 -1.441 0.346) 1.493 7.048 ( 0.234 -1.048 0.251) 1.103 7.288 ( -2.232 2.846 -0.010) 3.617 7.357 ( 0.466 -0.906 -0.004) 1.019 8.311 ( -0.604 0.762 0.056) 0.974 8.730 ( 1.164 -1.738 -0.043) 2.092 8.780 ( 0.663 0.163 -0.233) 0.721 ======================= Grid point 1035 (365/489) ======================= q-point: ( 0.53 0.53 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.476 ( -0.000 31.978 -1.319) 32.005 3.739 ( -0.000 17.636 -0.232) 17.637 4.888 ( -0.000 13.990 -0.565) 14.001 6.475 ( -0.000 4.157 0.184) 4.161 7.352 ( -0.000 8.466 1.137) 8.542 7.375 ( -0.000 1.280 0.835) 1.528 8.047 ( 0.000 -0.065 -0.078) 0.102 8.883 ( 0.000 -1.103 -1.000) 1.489 9.251 ( 0.000 -11.403 0.159) 11.404 ======================= Grid point 1036 (366/489) ======================= q-point: ( 0.59 0.53 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.792 ( 1.364 28.125 -1.239) 28.186 3.959 ( 6.543 14.287 -0.264) 15.716 5.001 ( -0.968 10.116 -0.368) 10.169 6.552 ( 4.155 4.028 0.231) 5.792 7.364 ( 0.103 -3.251 0.947) 3.388 7.430 ( -2.042 8.397 0.751) 8.674 8.072 ( 2.764 0.155 -0.083) 2.770 8.860 ( -0.740 -1.528 -0.620) 1.807 9.131 ( -2.091 -8.522 -0.072) 8.775 ======================= Grid point 1037 (367/489) ======================= q-point: ( 0.65 0.53 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.073 ( 2.083 21.657 -0.891) 21.775 4.240 ( 10.686 10.725 -0.201) 15.141 5.056 ( -2.155 6.404 -0.180) 6.759 6.701 ( 7.514 4.791 0.120) 8.912 7.316 ( -0.155 -6.290 0.688) 6.330 7.455 ( -3.405 5.714 0.453) 6.667 8.139 ( 4.052 0.720 -0.036) 4.115 8.827 ( -1.093 -1.326 -0.223) 1.733 9.009 ( -3.601 -5.522 -0.161) 6.594 ======================= Grid point 1038 (368/489) ======================= q-point: ( 0.71 0.53 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.293 ( 2.806 13.673 -0.414) 13.965 4.530 ( 11.591 7.113 -0.080) 13.600 5.061 ( -2.555 3.362 -0.091) 4.224 6.897 ( 7.971 5.802 -0.150) 9.860 7.245 ( 0.219 -7.376 0.447) 7.393 7.434 ( -3.610 2.523 0.188) 4.408 8.217 ( 3.659 0.915 -0.033) 3.772 8.797 ( -0.994 -0.638 0.125) 1.188 8.894 ( -4.409 -3.163 -0.127) 5.428 ======================= Grid point 1039 (369/489) ======================= q-point: ( 0.76 0.53 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.444 ( 3.173 5.935 -0.040) 6.730 4.771 ( 9.261 3.598 0.124) 9.937 5.043 ( -1.953 1.166 -0.160) 2.280 7.048 ( 1.775 3.559 -0.494) 4.008 7.214 ( 4.664 -4.250 0.366) 6.321 7.390 ( -2.763 0.374 0.055) 2.789 8.279 ( 2.437 0.546 -0.062) 2.498 8.781 ( -0.841 -0.025 0.333) 0.905 8.795 ( -3.901 -1.328 -0.062) 4.121 ======================= Grid point 1053 (370/489) ======================= q-point: ( 0.59 0.59 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.028 ( -0.000 10.995 -0.373) 11.001 4.049 ( -0.000 24.515 -1.235) 24.546 5.102 ( -0.000 7.740 -0.152) 7.742 6.547 ( -0.000 2.767 0.398) 2.796 7.320 ( 0.000 -5.680 0.588) 5.710 7.537 ( -0.000 7.742 0.712) 7.775 8.044 ( 0.000 -0.145 -0.181) 0.232 8.849 ( 0.000 -1.556 -0.196) 1.569 9.076 ( 0.000 -5.851 -0.182) 5.854 ======================= Grid point 1054 (371/489) ======================= q-point: ( 0.65 0.59 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.177 ( 6.276 7.428 -0.395) 9.732 4.261 ( -0.151 17.693 -0.931) 17.718 5.151 ( -1.778 4.965 0.039) 5.274 6.621 ( 5.370 2.527 0.395) 5.948 7.255 ( -0.308 -6.599 0.168) 6.608 7.575 ( -3.336 4.982 0.455) 6.013 8.075 ( 3.386 0.171 -0.168) 3.395 8.830 ( -0.612 -0.971 0.242) 1.173 9.013 ( -1.878 -3.349 -0.208) 3.845 ======================= Grid point 1055 (372/489) ======================= q-point: ( 0.71 0.59 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.376 ( 6.329 5.754 -0.494) 8.568 4.397 ( 4.073 6.879 -0.263) 7.999 5.144 ( -3.137 2.356 0.125) 3.925 6.783 ( 9.512 2.843 0.202) 9.930 7.182 ( -0.806 -5.663 -0.179) 5.723 7.534 ( -4.837 1.761 0.196) 5.152 8.150 ( 4.485 0.285 -0.141) 4.496 8.812 ( -0.925 0.020 0.591) 1.097 8.941 ( -3.439 -1.399 -0.165) 3.716 ======================= Grid point 1056 (373/489) ======================= q-point: (-0.24 -0.41 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.442 ( 1.202 0.692 -0.072) 1.389 4.603 ( 11.590 0.026 -0.054) 11.590 5.098 ( -3.299 0.325 0.062) 3.316 6.989 ( 10.328 1.559 -0.172) 10.446 7.118 ( -1.019 -2.785 -0.237) 2.975 7.457 ( -4.431 -0.300 0.060) 4.442 8.225 ( 3.821 -0.181 -0.150) 3.828 8.802 ( -0.995 0.900 0.747) 1.535 8.865 ( -4.389 0.169 -0.073) 4.393 ======================= Grid point 1071 (374/489) ======================= q-point: ( 0.65 0.65 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.175 ( -0.000 3.750 -0.457) 3.778 4.408 ( -0.000 10.412 -0.833) 10.445 5.208 ( -0.000 2.823 0.246) 2.834 6.589 ( -0.000 1.001 0.563) 1.149 7.198 ( 0.000 -4.868 -0.381) 4.883 7.650 ( -0.000 2.586 0.351) 2.610 8.040 ( 0.000 -0.090 -0.265) 0.280 8.831 ( -0.000 -0.073 0.691) 0.695 9.004 ( 0.000 -1.472 -0.223) 1.489 ======================= Grid point 1072 (375/489) ======================= q-point: (-0.29 -0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.250 ( 6.302 0.012 -0.440) 6.318 4.455 ( -0.987 0.963 -0.524) 1.475 5.207 ( -2.077 0.497 0.363) 2.166 6.653 ( 6.284 0.140 0.533) 6.308 7.157 ( -0.647 -1.611 -0.787) 1.906 7.622 ( -3.885 -0.587 0.173) 3.933 8.075 ( 3.675 -0.088 -0.252) 3.684 8.833 ( -0.575 1.056 0.999) 1.564 8.981 ( -1.811 0.081 -0.207) 1.824 ======================= Grid point 1073 (376/489) ======================= q-point: (-0.24 -0.35 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.379 ( 9.130 -4.130 -0.401) 10.029 4.407 ( 1.266 -6.999 -0.094) 7.113 5.154 ( -3.277 -1.481 0.349) 3.613 6.793 ( 9.823 -2.353 0.378) 10.108 7.144 ( -1.014 2.711 -0.956) 3.049 7.526 ( -4.698 -2.613 0.064) 5.376 8.146 ( 4.451 -0.542 -0.224) 4.489 8.837 ( -1.053 1.870 1.098) 2.411 8.943 ( -3.358 1.548 -0.161) 3.701 ======================= Grid point 1089 (377/489) ======================= q-point: (-0.29 -0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.172 ( 0.000 -3.736 -0.512) 3.771 4.424 ( 0.000 -8.620 -0.515) 8.636 5.221 ( -0.000 -1.810 0.519) 1.883 6.593 ( -0.000 -0.898 0.662) 1.115 7.163 ( 0.000 2.079 -1.124) 2.364 7.638 ( 0.000 -3.810 0.160) 3.814 8.038 ( 0.000 0.031 -0.316) 0.318 8.858 ( -0.000 2.098 1.251) 2.443 9.004 ( -0.000 1.501 -0.264) 1.524 ======================= Grid point 1090 (378/489) ======================= q-point: (-0.24 -0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.172 ( 6.360 -7.415 -0.490) 9.782 4.288 ( -0.226 -16.542 -0.403) 16.548 5.175 ( -1.901 -4.045 0.541) 4.502 6.632 ( 5.490 -2.413 0.606) 6.027 7.191 ( -0.352 4.673 -1.168) 4.830 7.556 ( -3.150 -5.856 0.136) 6.651 8.069 ( 3.291 -0.251 -0.289) 3.313 8.880 ( -0.730 2.675 1.319) 3.071 9.010 ( -1.773 3.102 -0.330) 3.588 ======================= Grid point 1107 (379/489) ======================= q-point: (-0.24 -0.24 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.019 ( 0.000 -11.047 -0.552) 11.061 4.080 ( 0.000 -23.902 -0.603) 23.909 5.137 ( 0.000 -6.949 0.581) 6.973 6.561 ( -0.000 -2.670 0.687) 2.757 7.240 ( 0.000 4.791 -1.097) 4.915 7.511 ( 0.000 -8.282 0.251) 8.286 8.037 ( 0.000 0.104 -0.324) 0.340 8.920 ( -0.000 2.960 1.393) 3.271 9.066 ( -0.000 5.060 -0.537) 5.088 ======================= Grid point 1234 (380/489) ======================= q-point: ( 0.24 0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( -0.000 -0.000 6.440) 6.440 0.280 ( -0.000 -0.000 6.440) 6.440 0.590 ( -0.000 -0.000 13.672) 13.672 6.037 ( 0.000 0.000 -0.659) 0.659 6.037 ( 0.000 0.000 -0.659) 0.659 8.008 ( -0.000 -0.000 0.297) 0.297 8.008 ( -0.000 -0.000 0.297) 0.297 8.030 ( 0.000 0.000 -2.293) 2.293 10.655 ( -0.000 -0.000 1.301) 1.301 ======================= Grid point 1235 (381/489) ======================= q-point: ( 0.29 0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 4.690 2.708 11.257) 12.492 0.797 ( 29.369 16.956 2.276) 33.988 1.196 ( 46.484 26.837 1.353) 53.692 6.057 ( 1.727 0.997 -0.657) 2.100 6.138 ( 8.328 4.808 -0.380) 9.624 7.745 ( -12.250 -7.073 -1.049) 14.184 8.011 ( 0.166 0.096 0.295) 0.352 8.305 ( 12.482 7.206 -2.407) 14.612 10.545 ( -7.369 -4.254 3.118) 9.062 ======================= Grid point 1236 (382/489) ======================= q-point: ( 0.35 0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 15.630 9.024 6.366) 19.138 1.497 ( 29.536 17.053 1.234) 34.128 2.258 ( 43.435 25.077 0.292) 50.156 6.112 ( 3.119 1.801 -0.658) 3.661 6.396 ( 13.113 7.571 0.180) 15.142 7.464 ( -10.958 -6.327 -0.697) 12.672 8.017 ( 0.310 0.179 0.291) 0.462 8.562 ( 9.966 5.754 -2.738) 11.829 10.356 ( -9.676 -5.587 2.716) 11.499 ======================= Grid point 1237 (383/489) ======================= q-point: ( 0.41 0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 24.813 14.326 2.713) 28.780 2.169 ( 27.504 15.879 0.872) 31.771 3.202 ( 37.031 21.380 -0.280) 42.760 6.196 ( 4.106 2.371 -0.660) 4.787 6.722 ( 14.090 8.135 0.604) 16.281 7.252 ( -6.704 -3.871 -0.494) 7.757 8.026 ( 0.339 0.196 0.289) 0.486 8.750 ( 6.820 3.938 -2.633) 8.304 10.109 ( -12.030 -6.946 2.299) 14.081 ======================= Grid point 1238 (384/489) ======================= q-point: ( 0.47 0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 29.272 16.900 0.994) 33.815 2.779 ( 24.358 14.063 0.695) 28.134 3.970 ( 28.602 16.513 -0.685) 33.034 6.296 ( 4.555 2.630 -0.661) 5.301 7.032 ( 11.664 6.734 1.047) 13.509 7.164 ( -0.417 -0.241 -0.355) 0.598 8.034 ( 0.241 0.139 0.291) 0.402 8.864 ( 3.606 2.082 -2.444) 4.828 9.815 ( -13.433 -7.755 1.921) 15.629 ======================= Grid point 1239 (385/489) ======================= q-point: ( 0.53 0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.760 ( 30.087 17.371 0.335) 34.743 3.303 ( 20.260 11.697 0.598) 23.402 4.530 ( 19.640 11.339 -0.900) 22.697 6.400 ( 4.403 2.542 -0.662) 5.127 7.210 ( 5.309 3.065 0.377) 6.142 7.271 ( 6.942 4.008 0.866) 8.063 8.038 ( 0.064 0.037 0.298) 0.307 8.908 ( 0.877 0.506 -2.175) 2.399 9.507 ( -12.958 -7.481 1.383) 15.027 ======================= Grid point 1240 (386/489) ======================= q-point: ( 0.59 0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.442 ( 27.696 15.990 0.212) 31.981 3.722 ( 15.278 8.821 0.550) 17.650 4.895 ( 12.166 7.024 -0.865) 14.075 6.493 ( 3.662 2.114 -0.668) 4.281 7.359 ( 2.682 1.549 1.351) 3.379 7.377 ( 5.694 3.287 0.180) 6.577 8.039 ( -0.095 -0.055 0.309) 0.328 8.900 ( -0.859 -0.496 -1.850) 2.099 9.239 ( -9.793 -5.654 0.773) 11.334 ======================= Grid point 1241 (387/489) ======================= q-point: ( 0.65 0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.014 ( 9.532 5.503 0.534) 11.020 4.025 ( 21.313 12.305 0.374) 24.613 5.110 ( 6.758 3.902 -0.677) 7.833 6.563 ( 2.432 1.404 -0.679) 2.889 7.307 ( -5.092 -2.940 1.440) 6.053 7.549 ( 6.615 3.819 -0.108) 7.640 8.037 ( -0.150 -0.087 0.322) 0.366 8.868 ( -1.176 -0.679 -1.522) 2.039 9.068 ( -4.989 -2.880 0.394) 5.774 ======================= Grid point 1242 (388/489) ======================= q-point: ( 0.71 0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.166 ( 3.252 1.878 0.536) 3.793 4.395 ( 9.135 5.274 0.631) 10.567 5.215 ( 2.499 1.443 -0.510) 2.931 6.600 ( 0.881 0.509 -0.690) 1.229 7.184 ( -4.398 -2.539 1.130) 5.203 7.656 ( 2.159 1.246 -0.300) 2.510 8.035 ( -0.088 -0.051 0.331) 0.346 8.849 ( 0.076 0.044 -1.225) 1.228 9.000 ( -1.253 -0.723 0.286) 1.475 ======================= Grid point 1243 (389/489) ======================= q-point: (-0.24 0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.168 ( -3.237 -1.869 0.544) 3.778 4.419 ( -7.414 -4.281 0.732) 8.593 5.225 ( -1.528 -0.882 -0.470) 1.826 6.599 ( -0.776 -0.448 -0.694) 1.134 7.154 ( 1.729 0.998 0.968) 2.219 7.640 ( -3.329 -1.922 -0.353) 3.860 8.035 ( 0.027 0.016 0.332) 0.334 8.869 ( 1.885 1.088 -1.145) 2.459 9.001 ( 1.262 0.729 0.320) 1.492 ======================= Grid point 1252 (390/489) ======================= q-point: ( 0.29 0.29 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -0.000 5.383 10.576) 11.867 0.820 ( -0.000 33.774 2.133) 33.841 1.190 ( -0.000 53.418 1.397) 53.437 6.050 ( 0.000 1.746 -0.630) 1.856 6.142 ( -0.000 9.896 -0.411) 9.905 7.740 ( 0.000 -14.206 -1.020) 14.242 8.014 ( -0.000 0.288 0.283) 0.404 8.298 ( -0.000 14.229 -2.249) 14.405 10.554 ( -0.000 -8.421 2.906) 8.909 ======================= Grid point 1253 (391/489) ======================= q-point: ( 0.35 0.29 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 6.489 12.246 7.176) 15.606 1.330 ( 16.765 30.502 1.294) 34.830 1.975 ( 25.944 44.140 0.515) 51.203 6.088 ( 1.910 2.576 -0.615) 3.266 6.320 ( 6.841 12.436 0.005) 14.193 7.530 ( -6.669 -11.871 -0.740) 13.636 8.020 ( 0.176 0.585 0.271) 0.668 8.488 ( 6.151 10.588 -2.562) 12.511 10.423 ( -5.240 -9.052 2.694) 10.800 ======================= Grid point 1254 (392/489) ======================= q-point: ( 0.41 0.29 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 15.999 18.971 3.509) 25.063 1.958 ( 20.848 26.197 0.907) 33.493 2.875 ( 30.168 33.639 -0.091) 45.185 6.161 ( 3.061 3.446 -0.623) 4.651 6.606 ( 10.644 12.366 0.436) 16.322 7.307 ( -6.273 -8.011 -0.535) 10.189 8.032 ( 0.111 1.065 0.269) 1.104 8.678 ( 6.084 6.650 -2.499) 9.354 10.212 ( -8.558 -9.848 2.258) 13.241 ======================= Grid point 1255 (393/489) ======================= q-point: ( 0.47 0.29 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 23.010 21.788 1.430) 31.721 2.573 ( 20.476 22.747 0.718) 30.614 3.676 ( 27.171 24.420 -0.506) 36.536 6.258 ( 3.666 4.196 -0.631) 5.607 6.918 ( 10.960 10.338 0.807) 15.087 7.168 ( -2.225 -3.592 -0.391) 4.243 8.046 ( -0.200 1.523 0.270) 1.560 8.813 ( 4.234 3.397 -2.302) 5.896 9.943 ( -10.912 -10.482 1.888) 15.248 ======================= Grid point 1256 (394/489) ======================= q-point: ( 0.53 0.29 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( 26.464 21.703 0.561) 34.229 3.128 ( 17.977 19.577 0.610) 26.586 4.302 ( 21.042 15.996 -0.751) 26.443 6.367 ( 3.627 4.767 -0.633) 6.024 7.150 ( 4.109 1.551 0.577) 4.430 7.194 ( 7.516 6.012 0.305) 9.629 8.056 ( -0.629 1.864 0.273) 1.986 8.882 ( 2.002 0.884 -2.035) 2.989 9.640 ( -11.826 -10.338 1.435) 15.773 ======================= Grid point 1257 (395/489) ======================= q-point: ( 0.59 0.29 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.141 ( 26.731 19.610 0.324) 33.154 3.594 ( 14.054 16.352 0.547) 21.569 4.735 ( 14.522 9.071 -0.776) 17.139 6.473 ( 2.900 5.164 -0.631) 5.956 7.270 ( 7.397 2.789 0.115) 7.906 7.349 ( 3.331 2.811 1.057) 4.485 8.063 ( -1.031 2.150 0.279) 2.401 8.894 ( 0.145 -0.739 -1.718) 1.876 9.347 ( -10.370 -8.838 0.884) 13.654 ======================= Grid point 1258 (396/489) ======================= q-point: ( 0.65 0.29 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.768 ( 23.548 15.544 0.389) 28.218 3.948 ( 9.030 12.939 0.517) 15.787 5.005 ( 9.326 4.216 -0.627) 10.254 6.565 ( 1.535 5.460 -0.625) 5.706 7.359 ( -2.951 -1.549 1.242) 3.557 7.443 ( 8.314 2.216 -0.126) 8.605 8.067 ( -1.324 2.564 0.284) 2.900 8.871 ( -0.777 -1.353 -1.410) 2.103 9.124 ( -6.331 -5.998 0.451) 8.733 ======================= Grid point 1259 (397/489) ======================= q-point: ( 0.71 0.29 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.168 ( 3.271 9.234 0.480) 9.808 4.247 ( 15.399 8.982 0.573) 17.836 5.156 ( 5.282 0.925 -0.465) 5.382 6.631 ( -0.402 5.766 -0.608) 5.811 7.247 ( -5.796 -3.614 1.034) 6.908 7.581 ( 5.934 -0.553 -0.245) 5.965 8.071 ( -1.602 3.087 0.279) 3.489 8.843 ( -0.320 -0.953 -1.171) 1.543 9.008 ( -1.949 -3.247 0.280) 3.798 ======================= Grid point 1260 (398/489) ======================= q-point: (-0.24 0.29 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.245 ( -3.166 5.508 0.484) 6.371 4.449 ( 1.367 -0.230 0.600) 1.510 5.211 ( 1.540 -1.558 -0.420) 2.230 6.658 ( -2.962 5.440 -0.595) 6.223 7.150 ( -1.241 -1.406 0.930) 2.094 7.624 ( 1.402 -3.721 -0.259) 3.985 8.072 ( -1.942 3.165 0.277) 3.724 8.843 ( 1.318 0.054 -1.106) 1.722 8.979 ( 0.963 -1.508 0.249) 1.807 ======================= Grid point 1270 (399/489) ======================= q-point: ( 0.35 0.35 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -0.000 17.572 5.478) 18.407 1.521 ( -0.000 34.011 0.940) 34.024 2.251 ( -0.000 50.061 0.386) 50.062 6.099 ( -0.000 3.395 -0.501) 3.432 6.404 ( -0.000 15.330 0.064) 15.330 7.456 ( 0.000 -12.802 -0.606) 12.816 8.023 ( -0.000 0.444 0.225) 0.498 8.546 ( -0.000 11.471 -2.450) 11.730 10.372 ( -0.000 -11.248 2.442) 11.510 ======================= Grid point 1271 (400/489) ======================= q-point: ( 0.41 0.35 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 7.352 23.648 2.990) 24.945 1.969 ( 11.506 31.406 0.665) 33.454 2.871 ( 14.339 42.841 -0.005) 45.177 6.153 ( 1.937 4.106 -0.458) 4.563 6.611 ( 5.101 15.533 0.329) 16.352 7.301 ( -3.494 -9.663 -0.423) 10.284 8.035 ( 0.674 0.736 0.203) 1.018 8.671 ( 2.749 8.579 -2.315) 9.301 10.219 ( -4.295 -12.327 2.089) 13.220 ======================= Grid point 1272 (401/489) ======================= q-point: ( 0.47 0.35 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 14.669 26.696 1.233) 30.486 2.517 ( 15.697 27.883 0.538) 32.002 3.552 ( 18.730 32.275 -0.382) 37.318 6.243 ( 3.166 4.932 -0.467) 5.879 6.876 ( 7.613 13.361 0.649) 15.391 7.166 ( -2.646 -5.046 -0.274) 5.704 8.059 ( 0.682 1.394 0.200) 1.565 8.784 ( 2.864 4.921 -2.106) 6.071 9.992 ( -7.499 -12.903 1.731) 15.024 ======================= Grid point 1273 (402/489) ======================= q-point: ( 0.53 0.35 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 19.914 26.433 0.410) 33.098 3.063 ( 15.642 24.638 0.473) 29.188 4.145 ( 17.474 21.590 -0.623) 27.782 6.357 ( 3.611 5.867 -0.484) 6.906 7.108 ( 2.945 2.342 0.859) 3.859 7.143 ( 5.461 6.856 -0.078) 8.766 8.085 ( 0.115 2.113 0.204) 2.126 8.853 ( 1.849 1.728 -1.834) 3.125 9.715 ( -9.501 -12.794 1.317) 15.991 ======================= Grid point 1274 (403/489) ======================= q-point: ( 0.59 0.35 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( 22.461 23.834 0.180) 32.750 3.553 ( 13.163 21.508 0.429) 25.220 4.587 ( 13.727 12.342 -0.658) 18.471 6.481 ( 3.244 6.819 -0.490) 7.567 7.183 ( 5.171 2.327 0.131) 5.672 7.322 ( 4.481 5.190 0.872) 6.912 8.106 ( -0.603 2.730 0.207) 2.804 8.875 ( 0.596 -0.506 -1.512) 1.702 9.423 ( -9.649 -11.540 0.835) 15.065 ======================= Grid point 1275 (404/489) ======================= q-point: ( 0.65 0.35 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.541 ( 22.006 19.380 0.242) 29.324 3.952 ( 9.078 18.256 0.393) 20.392 4.880 ( 9.895 5.639 -0.512) 11.400 6.601 ( 2.132 7.732 -0.471) 8.034 7.323 ( 7.300 2.270 -0.003) 7.645 7.388 ( -0.631 0.313 0.925) 1.162 8.122 ( -1.125 3.334 0.204) 3.524 8.861 ( -0.315 -1.592 -1.190) 2.012 9.169 ( -7.192 -8.905 0.423) 11.454 ======================= Grid point 1276 (405/489) ======================= q-point: ( 0.71 0.35 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.061 ( 17.619 12.959 0.377) 21.875 4.235 ( 3.878 14.766 0.362) 15.271 5.057 ( 6.700 1.297 -0.328) 6.832 6.706 ( 0.469 8.675 -0.406) 8.697 7.315 ( -5.486 -3.264 0.779) 6.431 7.461 ( 6.652 -0.264 -0.190) 6.660 8.137 ( -1.453 3.926 0.192) 4.191 8.833 ( -0.397 -1.569 -0.947) 1.876 9.006 ( -3.002 -5.814 0.232) 6.547 ======================= Grid point 1277 (406/489) ======================= q-point: ( 0.76 0.35 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.373 ( 2.142 8.228 0.367) 8.510 4.394 ( 3.582 7.365 0.361) 8.198 5.145 ( 3.684 -1.574 -0.248) 4.014 6.786 ( -2.202 9.515 -0.311) 9.772 7.178 ( -4.715 -3.524 0.608) 5.918 7.536 ( 3.911 -3.376 -0.197) 5.170 8.148 ( -2.031 4.042 0.188) 4.527 8.819 ( 0.633 -0.770 -0.890) 1.336 8.940 ( 0.506 -3.640 0.181) 3.679 ======================= Grid point 1288 (407/489) ======================= q-point: ( 0.41 0.41 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -0.000 28.223 1.660) 28.272 2.192 ( -0.000 31.712 0.386) 31.714 3.195 ( -0.000 42.710 -0.116) 42.711 6.178 ( -0.000 4.587 -0.300) 4.597 6.732 ( -0.000 16.329 0.377) 16.333 7.238 ( 0.000 -7.936 -0.238) 7.940 8.033 ( -0.000 0.463 0.137) 0.483 8.728 ( 0.000 7.875 -2.097) 8.150 10.129 ( 0.000 -13.921 1.816) 14.039 ======================= Grid point 1289 (408/489) ======================= q-point: ( 0.47 0.41 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 6.521 30.958 0.496) 31.642 2.588 ( 9.039 29.203 0.243) 30.571 3.671 ( 7.638 35.727 -0.344) 36.536 6.246 ( 2.124 5.099 -0.234) 5.528 6.925 ( 3.374 14.632 0.596) 15.028 7.158 ( -1.700 -3.908 -0.080) 4.262 8.051 ( 1.276 0.662 0.107) 1.442 8.800 ( 0.845 5.356 -1.852) 5.730 9.955 ( -3.683 -14.676 1.481) 15.203 ======================= Grid point 1290 (409/489) ======================= q-point: ( 0.53 0.41 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 12.004 30.854 -0.100) 33.107 3.069 ( 13.094 26.041 0.206) 29.148 4.143 ( 9.989 25.921 -0.530) 27.784 6.352 ( 3.639 5.878 -0.238) 6.918 7.105 ( 0.689 2.725 0.895) 2.950 7.145 ( 3.439 8.933 -0.023) 9.572 8.087 ( 1.630 1.222 0.108) 2.040 8.848 ( 0.607 2.447 -1.570) 2.970 9.720 ( -6.436 -14.588 1.085) 15.981 ======================= Grid point 1291 (410/489) ======================= q-point: ( 0.59 0.41 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.852 ( 15.829 28.191 -0.216) 32.331 3.552 ( 13.136 23.072 0.207) 26.550 4.524 ( 9.265 16.064 -0.553) 18.553 6.486 ( 4.184 6.950 -0.265) 8.116 7.147 ( 2.210 3.398 0.311) 4.065 7.310 ( 3.856 6.661 0.721) 7.730 8.128 ( 1.058 1.935 0.120) 2.209 8.862 ( 0.059 0.053 -1.249) 1.252 9.452 ( -7.813 -13.402 0.654) 15.527 ======================= Grid point 1292 (411/489) ======================= q-point: ( 0.65 0.41 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.409 ( 17.425 23.533 -0.069) 29.282 3.982 ( 10.442 20.210 0.203) 22.749 4.791 ( 7.580 8.150 -0.403) 11.138 6.632 ( 3.691 8.105 -0.272) 8.910 7.246 ( 4.505 3.614 0.122) 5.776 7.398 ( 0.819 1.645 0.756) 1.987 8.163 ( 0.226 2.688 0.124) 2.700 8.848 ( -0.380 -1.352 -0.920) 1.679 9.196 ( -7.113 -10.944 0.300) 13.056 ======================= Grid point 1293 (412/489) ======================= q-point: ( 0.71 0.41 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.915 ( 16.036 17.201 0.139) 23.517 4.317 ( 5.926 17.141 0.172) 18.137 4.962 ( 5.978 2.787 -0.190) 6.598 6.772 ( 2.430 9.032 -0.209) 9.356 7.357 ( 4.134 0.780 0.153) 4.210 7.372 ( -2.707 -1.858 0.298) 3.296 8.192 ( -0.406 3.386 0.112) 3.412 8.821 ( -0.456 -1.671 -0.649) 1.850 9.000 ( -4.184 -7.829 0.139) 8.878 ======================= Grid point 1294 (413/489) ======================= q-point: ( 0.76 0.41 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.290 ( 10.431 9.430 0.228) 14.063 4.529 ( 0.337 13.686 0.111) 13.691 5.061 ( 4.228 -0.574 -0.042) 4.266 6.896 ( 1.014 9.623 0.003) 9.677 7.246 ( -6.554 -3.440 0.185) 7.404 7.436 ( 3.982 -1.929 -0.156) 4.427 8.216 ( -1.067 3.632 0.104) 3.787 8.801 ( 0.094 -1.162 -0.552) 1.290 8.893 ( -0.546 -5.363 0.111) 5.392 ======================= Grid point 1306 (414/489) ======================= q-point: ( 0.47 0.47 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( -0.000 33.577 -0.271) 33.578 2.800 ( -0.000 28.097 0.020) 28.097 3.962 ( -0.000 32.975 -0.411) 32.977 6.277 ( -0.000 5.153 -0.059) 5.154 7.043 ( -0.000 13.303 0.775) 13.326 7.149 ( 0.000 -0.421 0.028) 0.422 8.042 ( -0.000 0.335 0.031) 0.336 8.839 ( 0.000 4.170 -1.565) 4.454 9.837 ( 0.000 -15.572 1.157) 15.615 ======================= Grid point 1307 (415/489) ======================= q-point: ( 0.53 0.47 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 4.989 33.834 -0.697) 34.207 3.143 ( 7.716 25.390 -0.068) 26.536 4.296 ( 3.333 26.210 -0.484) 26.425 6.352 ( 2.534 5.421 0.013) 5.984 7.140 ( -0.636 3.527 0.894) 3.694 7.200 ( 1.641 10.180 0.192) 10.313 8.062 ( 1.815 0.435 0.003) 1.867 8.866 ( -0.214 2.169 -1.260) 2.517 9.654 ( -3.121 -15.450 0.778) 15.781 ======================= Grid point 1308 (416/489) ======================= q-point: ( 0.59 0.47 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.939 ( 8.776 31.555 -0.722) 32.761 3.560 ( 11.777 22.218 -0.059) 25.147 4.584 ( 3.822 18.071 -0.457) 18.476 6.474 ( 4.536 6.133 0.001) 7.628 7.177 ( -0.221 5.506 0.564) 5.540 7.326 ( 2.260 6.463 0.607) 6.874 8.109 ( 2.561 0.873 0.017) 2.705 8.867 ( -0.695 0.244 -0.936) 1.191 9.429 ( -5.291 -14.134 0.395) 15.097 ======================= Grid point 1309 (417/489) ======================= q-point: ( 0.65 0.47 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.413 ( 11.253 27.023 -0.476) 29.276 3.984 ( 12.116 19.199 -0.012) 22.702 4.790 ( 3.261 10.663 -0.314) 11.155 6.630 ( 5.329 7.204 -0.051) 8.961 7.244 ( 1.102 5.613 0.323) 5.730 7.399 ( 1.075 1.486 0.626) 1.938 8.164 ( 2.164 1.555 0.043) 2.665 8.845 ( -0.933 -1.033 -0.612) 1.521 9.197 ( -6.027 -11.607 0.111) 13.079 ======================= Grid point 1310 (418/489) ======================= q-point: ( 0.71 0.47 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.861 ( 11.868 20.730 -0.148) 23.888 4.356 ( 9.391 16.316 0.022) 18.825 4.920 ( 2.884 5.019 -0.129) 5.790 6.797 ( 4.667 8.053 -0.074) 9.308 7.319 ( 1.894 3.191 0.097) 3.712 7.393 ( -1.356 -2.424 0.376) 2.803 8.214 ( 1.318 2.299 0.045) 2.650 8.815 ( -0.804 -1.440 -0.330) 1.682 8.997 ( -4.940 -8.501 0.013) 9.832 ======================= Grid point 1311 (419/489) ======================= q-point: ( 0.76 0.47 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.227 ( 9.648 13.280 0.072) 16.415 4.629 ( 4.423 13.238 -0.009) 13.957 4.999 ( 2.763 1.207 0.039) 3.016 6.945 ( 3.066 7.452 0.051) 8.058 7.314 ( -3.996 -2.872 0.032) 4.921 7.370 ( 1.960 -0.038 -0.086) 1.963 8.255 ( 0.391 2.675 0.032) 2.704 8.790 ( -0.354 -1.113 -0.180) 1.182 8.859 ( -2.336 -5.987 0.036) 6.426 ======================= Grid point 1324 (420/489) ======================= q-point: ( 0.53 0.53 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( -0.000 34.644 -1.081) 34.661 3.322 ( -0.000 23.370 -0.239) 23.371 4.520 ( -0.000 22.625 -0.444) 22.629 6.381 ( -0.000 5.014 0.186) 5.017 7.197 ( -0.000 5.918 0.910) 5.987 7.283 ( -0.000 8.288 0.382) 8.297 8.047 ( 0.000 0.117 -0.078) 0.141 8.883 ( 0.000 1.024 -0.931) 1.384 9.526 ( 0.000 -15.143 0.433) 15.150 ======================= Grid point 1325 (421/489) ======================= q-point: ( 0.59 0.53 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.163 ( 3.248 32.972 -1.123) 33.150 3.607 ( 6.976 20.348 -0.283) 21.512 4.729 ( 0.606 17.096 -0.345) 17.110 6.460 ( 3.183 5.042 0.245) 5.968 7.260 ( -1.087 7.774 0.785) 7.889 7.357 ( 0.795 4.332 0.501) 4.432 8.068 ( 2.282 0.209 -0.095) 2.293 8.878 ( -0.682 -0.262 -0.598) 0.944 9.358 ( -2.552 -13.517 0.117) 13.756 ======================= Grid point 1326 (422/489) ======================= q-point: ( 0.65 0.53 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.551 ( 5.408 28.794 -0.857) 29.310 3.958 ( 11.106 16.995 -0.228) 20.303 4.877 ( -0.033 11.402 -0.195) 11.404 6.595 ( 5.806 5.704 0.191) 8.142 7.318 ( -1.495 7.458 0.512) 7.624 7.392 ( 0.605 -0.419 0.465) 0.871 8.124 ( 3.377 0.701 -0.056) 3.449 8.853 ( -1.173 -1.107 -0.273) 1.636 9.174 ( -4.212 -10.725 -0.081) 11.523 ======================= Grid point 1327 (423/489) ======================= q-point: ( 0.71 0.53 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.917 ( 6.702 22.511 -0.438) 23.492 4.318 ( 11.798 13.695 -0.119) 18.077 4.961 ( -0.553 6.594 -0.072) 6.617 6.771 ( 6.689 6.654 0.064) 9.435 7.357 ( -1.375 4.617 0.214) 4.822 7.373 ( -0.174 -3.970 0.274) 3.983 8.193 ( 3.114 1.346 -0.026) 3.392 8.818 ( -1.177 -1.266 0.010) 1.728 9.001 ( -4.742 -7.541 -0.112) 8.908 ======================= Grid point 1342 (424/489) ======================= q-point: ( 0.59 0.59 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.464 ( -0.000 31.940 -1.260) 31.965 3.736 ( -0.000 17.620 -0.407) 17.625 4.885 ( -0.000 14.034 -0.191) 14.035 6.477 ( -0.000 4.187 0.405) 4.207 7.361 ( -0.000 8.921 0.906) 8.967 7.380 ( -0.000 0.909 0.299) 0.957 8.046 ( 0.000 -0.080 -0.180) 0.197 8.877 ( 0.000 -1.008 -0.252) 1.039 9.252 ( 0.000 -11.530 -0.108) 11.530 ======================= Grid point 1343 (425/489) ======================= q-point: ( 0.65 0.59 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.782 ( 1.464 28.144 -1.088) 28.203 3.956 ( 6.590 14.283 -0.406) 15.735 5.000 ( -0.972 10.181 -0.023) 10.227 6.555 ( 4.089 4.046 0.426) 5.768 7.369 ( 0.120 -3.297 0.212) 3.306 7.436 ( -2.118 8.371 0.605) 8.655 8.071 ( 2.806 0.147 -0.175) 2.816 8.857 ( -0.746 -1.405 0.089) 1.593 9.130 ( -2.085 -8.579 -0.218) 8.831 ======================= Grid point 1344 (426/489) ======================= q-point: (-0.29 -0.41 -0.76) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.066 ( 2.249 21.716 -0.679) 21.843 4.238 ( 10.759 10.734 -0.301) 15.201 5.055 ( -2.179 6.455 0.078) 6.813 6.703 ( 7.395 4.769 0.285) 8.804 7.319 ( -0.116 -6.371 -0.046) 6.372 7.458 ( -3.491 5.648 0.335) 6.648 8.138 ( 4.091 0.710 -0.121) 4.154 8.827 ( -1.117 -1.180 0.384) 1.669 9.008 ( -3.578 -5.529 -0.203) 6.589 ======================= Grid point 1360 (427/489) ======================= q-point: (-0.35 -0.35 -0.76) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.024 ( -0.000 10.994 -0.496) 11.005 4.038 ( -0.000 24.596 -1.074) 24.619 5.102 ( -0.000 7.816 0.159) 7.818 6.552 ( -0.000 2.789 0.572) 2.847 7.322 ( 0.000 -5.806 -0.137) 5.808 7.543 ( -0.000 7.654 0.561) 7.674 8.042 ( 0.000 -0.158 -0.265) 0.308 8.850 ( -0.000 -1.395 0.455) 1.467 9.074 ( 0.000 -5.860 -0.272) 5.866 ======================= Grid point 1361 (428/489) ======================= q-point: (-0.29 -0.35 -0.76) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.173 ( 6.303 7.449 -0.471) 9.769 4.253 ( -0.023 17.794 -0.801) 17.812 5.152 ( -1.804 5.032 0.269) 5.352 6.625 ( 5.279 2.535 0.538) 5.881 7.254 ( -0.268 -6.781 -0.462) 6.802 7.578 ( -3.397 4.884 0.365) 5.961 8.073 ( 3.432 0.160 -0.240) 3.444 8.834 ( -0.634 -0.796 0.756) 1.268 9.011 ( -1.862 -3.336 -0.253) 3.829 ======================= Grid point 1378 (429/489) ======================= q-point: (-0.29 -0.29 -0.76) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.171 ( -0.000 3.753 -0.532) 3.790 4.401 ( -0.000 10.548 -0.783) 10.577 5.211 ( -0.000 2.889 0.404) 2.918 6.594 ( -0.000 1.013 0.671) 1.215 7.193 ( 0.000 -5.076 -0.809) 5.140 7.653 ( -0.000 2.490 0.342) 2.513 8.038 ( 0.000 -0.098 -0.319) 0.334 8.839 ( -0.000 0.087 1.027) 1.031 9.002 ( 0.000 -1.458 -0.267) 1.482 ======================= Grid point 1541 (430/489) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( -0.000 -0.000 5.264) 5.264 0.332 ( -0.000 -0.000 5.264) 5.264 0.700 ( -0.000 -0.000 11.233) 11.233 6.031 ( 0.000 0.000 -0.637) 0.637 6.031 ( 0.000 0.000 -0.637) 0.637 8.010 ( 0.000 0.000 -2.218) 2.218 8.011 ( -0.000 -0.000 0.286) 0.286 8.011 ( -0.000 -0.000 0.286) 0.286 10.666 ( -0.000 -0.000 1.246) 1.246 ======================= Grid point 1542 (431/489) ======================= q-point: ( 0.35 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 3.571 2.062 9.346) 10.216 0.817 ( 28.674 16.555 2.177) 33.182 1.207 ( 45.877 26.487 1.096) 52.986 6.051 ( 1.724 0.995 -0.646) 2.093 6.135 ( 8.538 4.930 -0.356) 9.865 7.736 ( -12.121 -6.998 -0.967) 14.029 8.013 ( 0.167 0.096 0.286) 0.345 8.286 ( 12.045 6.954 -1.902) 14.037 10.570 ( -7.124 -4.113 2.451) 8.583 ======================= Grid point 1543 (432/489) ======================= q-point: ( 0.41 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 14.096 8.139 5.502) 17.182 1.508 ( 29.336 16.937 1.219) 33.897 2.260 ( 43.201 24.942 0.179) 49.884 6.106 ( 3.117 1.800 -0.656) 3.658 6.398 ( 13.295 7.676 0.191) 15.353 7.458 ( -10.876 -6.279 -0.679) 12.577 8.020 ( 0.310 0.179 0.285) 0.458 8.539 ( 9.914 5.724 -2.272) 11.671 10.378 ( -9.804 -5.661 2.270) 11.546 ======================= Grid point 1544 (433/489) ======================= q-point: ( 0.47 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 23.957 13.831 2.502) 27.776 2.177 ( 27.414 15.828 0.879) 31.667 3.200 ( 36.872 21.288 -0.281) 42.577 6.190 ( 4.105 2.370 -0.663) 4.787 6.727 ( 14.229 8.215 0.565) 16.440 7.247 ( -6.643 -3.835 -0.532) 7.689 8.029 ( 0.339 0.196 0.286) 0.485 8.729 ( 6.828 3.942 -2.116) 8.163 10.128 ( -12.113 -6.994 1.858) 14.110 ======================= Grid point 1545 (434/489) ======================= q-point: ( 0.53 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 28.897 16.684 1.139) 33.387 2.785 ( 24.308 14.034 0.714) 28.078 3.965 ( 28.487 16.447 -0.553) 32.899 6.290 ( 4.556 2.630 -0.664) 5.302 7.041 ( 11.909 6.876 0.926) 13.783 7.160 ( -0.450 -0.260 -0.523) 0.737 8.036 ( 0.243 0.140 0.289) 0.402 8.845 ( 3.630 2.096 -1.858) 4.585 9.830 ( -13.541 -7.818 1.474) 15.706 ======================= Grid point 1546 (435/489) ======================= q-point: ( 0.59 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( 29.943 17.288 0.693) 34.582 3.309 ( 20.231 11.680 0.626) 23.369 4.523 ( 19.591 11.311 -0.647) 22.631 6.394 ( 4.402 2.542 -0.663) 5.126 7.211 ( 5.193 2.998 0.023) 5.997 7.278 ( 7.252 4.187 0.631) 8.398 8.041 ( 0.068 0.039 0.295) 0.305 8.892 ( 0.917 0.529 -1.557) 1.883 9.518 ( -13.122 -7.576 1.020) 15.186 ======================= Grid point 1547 (436/489) ======================= q-point: ( 0.65 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.446 ( 27.663 15.971 0.664) 31.949 3.727 ( 15.262 8.811 0.578) 17.632 4.888 ( 12.181 7.032 -0.574) 14.077 6.487 ( 3.660 2.113 -0.666) 4.278 7.368 ( 5.315 3.068 0.564) 6.163 7.378 ( 3.161 1.825 0.117) 3.652 8.042 ( -0.090 -0.052 0.305) 0.322 8.886 ( -0.820 -0.473 -1.263) 1.578 9.245 ( -9.940 -5.739 0.585) 11.493 ======================= Grid point 1548 (437/489) ======================= q-point: ( 0.71 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.019 ( 9.525 5.499 0.552) 11.012 4.030 ( 21.329 12.314 0.774) 24.641 5.105 ( 6.788 3.919 -0.448) 7.851 6.557 ( 2.428 1.402 -0.670) 2.883 7.317 ( -5.088 -2.937 0.852) 5.936 7.547 ( 6.596 3.808 -0.355) 7.625 8.039 ( -0.146 -0.084 0.314) 0.356 8.857 ( -1.147 -0.662 -1.055) 1.693 9.071 ( -5.048 -2.915 0.343) 5.840 ======================= Grid point 1559 (438/489) ======================= q-point: ( 0.35 0.35 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -0.000 4.159 8.453) 9.420 0.837 ( -0.000 33.026 1.718) 33.070 1.201 ( -0.000 52.747 1.220) 52.761 6.045 ( 0.000 1.767 -0.513) 1.840 6.138 ( -0.000 10.105 -0.432) 10.114 7.732 ( 0.000 -14.059 -0.880) 14.087 8.016 ( -0.000 0.279 0.232) 0.362 8.280 ( -0.000 13.733 -1.706) 13.838 10.577 ( -0.000 -8.110 2.211) 8.406 ======================= Grid point 1560 (439/489) ======================= q-point: ( 0.41 0.35 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 5.762 10.737 5.690) 13.449 1.340 ( 16.734 30.190 1.077) 34.534 1.979 ( 25.729 43.919 0.408) 50.902 6.083 ( 1.860 2.615 -0.511) 3.250 6.319 ( 6.995 12.601 -0.024) 14.412 7.524 ( -6.634 -11.753 -0.638) 13.511 8.022 ( 0.194 0.568 0.225) 0.641 8.467 ( 6.079 10.470 -1.988) 12.269 10.444 ( -5.289 -9.141 2.108) 10.769 ======================= Grid point 1561 (440/489) ======================= q-point: ( 0.47 0.35 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 15.354 18.011 2.833) 23.836 1.966 ( 20.841 26.044 0.797) 33.366 2.874 ( 30.015 33.520 -0.108) 44.995 6.156 ( 3.014 3.488 -0.545) 4.642 6.610 ( 10.777 12.462 0.372) 16.480 7.302 ( -6.261 -7.924 -0.482) 10.110 8.034 ( 0.130 1.046 0.233) 1.079 8.659 ( 6.079 6.644 -1.885) 9.200 10.230 ( -8.617 -9.926 1.713) 13.256 ======================= Grid point 1562 (441/489) ======================= q-point: ( 0.53 0.35 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 22.718 21.321 1.296) 31.183 2.579 ( 20.477 22.656 0.656) 30.546 3.672 ( 27.065 24.335 -0.393) 36.399 6.253 ( 3.628 4.234 -0.566) 5.605 6.925 ( 11.103 10.453 0.645) 15.263 7.164 ( -2.247 -3.529 -0.422) 4.205 8.048 ( -0.183 1.505 0.239) 1.534 8.796 ( 4.247 3.407 -1.628) 5.683 9.958 ( -10.972 -10.555 1.345) 15.284 ======================= Grid point 1563 (442/489) ======================= q-point: ( 0.59 0.35 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 26.383 21.469 0.758) 34.023 3.134 ( 17.983 19.513 0.575) 26.543 4.297 ( 20.986 15.950 -0.499) 26.364 6.361 ( 3.596 4.804 -0.575) 6.028 7.154 ( 3.458 0.826 0.158) 3.558 7.196 ( 8.274 6.913 0.241) 10.785 8.059 ( -0.610 1.845 0.243) 1.958 8.867 ( 2.025 0.906 -1.328) 2.586 9.651 ( -11.920 -10.443 0.961) 15.877 ======================= Grid point 1564 (443/489) ======================= q-point: ( 0.65 0.35 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.146 ( 26.748 19.477 0.695) 33.095 3.599 ( 14.066 16.301 0.527) 21.537 4.730 ( 14.514 9.073 -0.445) 17.122 6.468 ( 2.870 5.203 -0.574) 5.970 7.270 ( 7.386 2.820 -0.226) 7.909 7.356 ( 3.402 2.910 0.598) 4.517 8.065 ( -1.011 2.129 0.247) 2.369 8.882 ( 0.166 -0.710 -1.026) 1.258 9.353 ( -10.476 -8.952 0.586) 13.792 ======================= Grid point 1565 (444/489) ======================= q-point: ( 0.71 0.35 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.773 ( 23.597 15.445 0.789) 28.213 3.952 ( 9.049 12.894 0.496) 15.761 5.001 ( 9.331 4.247 -0.324) 10.257 6.559 ( 1.502 5.512 -0.564) 5.740 7.367 ( -2.938 -1.545 0.561) 3.367 7.440 ( 8.308 2.273 -0.392) 8.623 8.069 ( -1.302 2.537 0.245) 2.862 8.861 ( -0.782 -1.330 -0.796) 1.736 9.127 ( -6.385 -6.070 0.344) 8.817 ======================= Grid point 1577 (445/489) ======================= q-point: ( 0.41 0.41 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -0.000 15.994 4.051) 16.499 1.528 ( -0.000 33.801 0.589) 33.806 2.254 ( -0.000 49.808 0.360) 49.809 6.096 ( -0.000 3.428 -0.311) 3.442 6.404 ( -0.000 15.514 -0.026) 15.514 7.451 ( 0.000 -12.681 -0.456) 12.689 8.024 ( -0.000 0.429 0.144) 0.453 8.527 ( -0.000 11.394 -1.809) 11.537 10.391 ( 0.000 -11.357 1.823) 11.503 ======================= Grid point 1578 (446/489) ======================= q-point: ( 0.47 0.41 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 7.138 22.545 2.044) 23.736 1.974 ( 11.567 31.260 0.398) 33.334 2.871 ( 14.236 42.676 0.025) 44.988 6.150 ( 1.876 4.153 -0.273) 4.565 6.613 ( 5.192 15.662 0.206) 16.501 7.298 ( -3.504 -9.550 -0.292) 10.177 8.037 ( 0.697 0.715 0.124) 1.007 8.653 ( 2.739 8.572 -1.618) 9.143 10.235 ( -4.321 -12.418 1.467) 13.229 ======================= Grid point 1579 (447/489) ======================= q-point: ( 0.53 0.41 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 14.576 26.090 0.820) 29.897 2.521 ( 15.768 27.768 0.361) 31.935 3.549 ( 18.635 32.169 -0.254) 37.178 6.240 ( 3.090 4.990 -0.311) 5.877 6.880 ( 7.728 13.492 0.453) 15.555 7.164 ( -2.689 -4.953 -0.215) 5.640 8.061 ( 0.711 1.371 0.133) 1.550 8.769 ( 2.864 4.935 -1.355) 5.864 10.005 ( -7.531 -12.988 1.113) 15.054 ======================= Grid point 1580 (448/489) ======================= q-point: ( 0.59 0.41 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( 19.953 26.101 0.405) 32.856 3.067 ( 15.701 24.546 0.354) 29.141 4.140 ( 17.422 21.531 -0.368) 27.699 6.353 ( 3.542 5.926 -0.351) 6.913 7.115 ( 1.750 0.596 0.541) 1.926 7.142 ( 6.695 8.816 -0.157) 11.071 8.087 ( 0.141 2.090 0.144) 2.100 8.841 ( 1.860 1.752 -1.053) 2.764 9.724 ( -9.549 -12.905 0.764) 16.072 ======================= Grid point 1581 (449/489) ======================= q-point: ( 0.65 0.41 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.929 ( 22.561 23.629 0.426) 32.672 3.556 ( 13.210 21.429 0.348) 25.176 4.583 ( 13.722 12.336 -0.311) 18.454 6.477 ( 3.188 6.881 -0.371) 7.592 7.183 ( 5.092 2.396 -0.124) 5.629 7.327 ( 4.549 5.288 0.411) 6.988 8.108 ( -0.579 2.706 0.147) 2.772 8.865 ( 0.608 -0.473 -0.744) 1.071 9.429 ( -9.704 -11.662 0.449) 15.178 ======================= Grid point 1582 (450/489) ======================= q-point: ( 0.71 0.41 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.545 ( 22.112 19.225 0.588) 29.306 3.955 ( 9.117 18.180 0.333) 20.341 4.877 ( 9.903 5.670 -0.170) 11.413 6.598 ( 2.089 7.807 -0.357) 8.089 7.321 ( 7.260 2.340 -0.274) 7.633 7.393 ( -0.639 0.336 0.250) 0.764 8.123 ( -1.104 3.306 0.138) 3.489 8.854 ( -0.324 -1.561 -0.485) 1.667 9.172 ( -7.219 -8.995 0.260) 11.536 ======================= Grid point 1595 (451/489) ======================= q-point: ( 0.47 0.47 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -0.000 27.367 0.818) 27.379 2.194 ( -0.000 31.620 0.076) 31.620 3.194 ( -0.000 42.539 -0.025) 42.539 6.177 ( -0.000 4.625 -0.066) 4.626 6.735 ( -0.000 16.479 0.199) 16.481 7.237 ( 0.000 -7.817 -0.082) 7.817 8.034 ( -0.000 0.446 0.037) 0.447 8.713 ( -0.000 7.882 -1.337) 7.994 10.142 ( 0.000 -14.009 1.155) 14.057 ======================= Grid point 1596 (452/489) ======================= q-point: ( 0.53 0.47 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 6.553 30.429 -0.010) 31.127 2.589 ( 9.105 29.125 -0.014) 30.515 3.669 ( 7.590 35.597 -0.172) 36.398 6.244 ( 2.065 5.145 -0.009) 5.544 6.929 ( 3.443 14.828 0.348) 15.226 7.157 ( -1.744 -3.834 0.028) 4.212 8.051 ( 1.301 0.643 0.011) 1.451 8.787 ( 0.841 5.376 -1.045) 5.541 9.965 ( -3.695 -14.771 0.821) 15.248 ======================= Grid point 1597 (453/489) ======================= q-point: ( 0.59 0.47 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 12.129 30.539 -0.238) 32.861 3.070 ( 13.181 25.964 0.016) 29.119 4.139 ( 9.950 25.850 -0.251) 27.700 6.351 ( 3.556 5.933 -0.041) 6.917 7.112 ( -0.063 1.473 0.736) 1.648 7.144 ( 4.189 10.429 -0.237) 11.241 8.088 ( 1.663 1.203 0.024) 2.052 8.838 ( 0.606 2.477 -0.739) 2.656 9.727 ( -6.458 -14.703 0.493) 16.066 ======================= Grid point 1598 (454/489) ======================= q-point: ( 0.65 0.47 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.850 ( 16.003 27.989 -0.077) 32.241 3.554 ( 13.215 23.000 0.073) 26.526 4.521 ( 9.263 16.049 -0.193) 18.531 6.484 ( 4.105 7.006 -0.093) 8.121 7.149 ( 2.093 3.474 0.112) 4.057 7.314 ( 3.910 6.768 0.249) 7.820 8.129 ( 1.087 1.918 0.042) 2.205 8.854 ( 0.061 0.089 -0.432) 0.445 9.456 ( -7.832 -13.521 0.223) 15.627 ======================= Grid point 1599 (455/489) ======================= q-point: ( 0.71 0.47 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.410 ( 17.590 23.382 0.217) 29.261 3.983 ( 10.499 20.141 0.116) 22.714 4.789 ( 7.601 8.168 -0.048) 11.157 6.630 ( 3.636 8.164 -0.120) 8.938 7.246 ( 4.406 3.680 -0.107) 5.742 7.402 ( 0.805 1.690 0.070) 1.874 8.164 ( 0.245 2.671 0.043) 2.683 8.843 ( -0.390 -1.318 -0.162) 1.384 9.197 ( -7.107 -11.030 0.097) 13.122 ======================= Grid point 1613 (456/489) ======================= q-point: ( 0.53 0.53 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( -0.000 33.221 -0.649) 33.228 2.799 ( -0.000 28.049 -0.238) 28.050 3.959 ( -0.000 32.859 -0.173) 32.859 6.278 ( -0.000 5.191 0.184) 5.194 7.049 ( -0.000 13.745 0.447) 13.753 7.149 ( -0.000 -0.578 0.126) 0.591 8.042 ( 0.000 0.318 -0.074) 0.326 8.829 ( -0.000 4.196 -0.726) 4.259 9.844 ( 0.000 -15.680 0.501) 15.688 ======================= Grid point 1614 (457/489) ======================= q-point: ( 0.59 0.53 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( 5.093 33.617 -0.830) 34.011 3.142 ( 7.774 25.348 -0.281) 26.515 4.293 ( 3.320 26.142 -0.164) 26.353 6.354 ( 2.479 5.460 0.239) 6.001 7.148 ( -0.869 3.177 0.762) 3.381 7.200 ( 1.849 10.778 -0.107) 10.936 8.062 ( 1.842 0.419 -0.095) 1.892 8.859 ( -0.217 2.204 -0.408) 2.252 9.658 ( -3.127 -15.567 0.195) 15.879 ======================= Grid point 1615 (458/489) ======================= q-point: ( 0.65 0.53 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.933 ( 8.961 31.417 -0.617) 32.676 3.559 ( 11.861 22.177 -0.217) 25.150 4.582 ( 3.822 18.055 -0.078) 18.456 6.475 ( 4.453 6.171 0.198) 7.612 7.181 ( -0.347 5.561 0.374) 5.585 7.329 ( 2.306 6.579 0.099) 6.972 8.109 ( 2.597 0.862 -0.069) 2.737 8.862 ( -0.700 0.283 -0.103) 0.762 9.431 ( -5.289 -14.238 -0.030) 15.189 ======================= Grid point 1631 (459/489) ======================= q-point: ( 0.59 0.59 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.782 ( -0.000 34.522 -1.094) 34.539 3.319 ( -0.000 23.347 -0.431) 23.351 4.518 ( -0.000 22.593 -0.073) 22.593 6.384 ( -0.000 5.046 0.406) 5.062 7.205 ( -0.000 5.906 0.727) 5.951 7.284 ( -0.000 8.500 -0.022) 8.500 8.045 ( 0.000 0.101 -0.176) 0.203 8.878 ( -0.000 1.063 -0.082) 1.067 9.528 ( 0.000 -15.250 -0.074) 15.250 ======================= Grid point 1632 (460/489) ======================= q-point: (-0.35 -0.41 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.153 ( 3.365 32.909 -0.974) 33.094 3.603 ( 7.029 20.332 -0.434) 21.517 4.728 ( 0.605 17.101 0.054) 17.112 6.463 ( 3.127 5.069 0.438) 5.972 7.266 ( -1.180 7.797 0.548) 7.904 7.359 ( 0.825 4.418 -0.059) 4.495 8.067 ( 2.316 0.198 -0.182) 2.331 8.877 ( -0.688 -0.218 0.224) 0.756 9.357 ( -2.543 -13.589 -0.245) 13.827 ======================= Grid point 1649 (461/489) ======================= q-point: (-0.35 -0.35 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.454 ( -0.000 31.928 -1.030) 31.945 3.732 ( -0.000 17.615 -0.528) 17.623 4.885 ( -0.000 14.060 0.206) 14.061 6.482 ( -0.000 4.211 0.573) 4.250 7.368 ( -0.000 8.943 0.443) 8.954 7.380 ( -0.000 0.901 -0.167) 0.916 8.044 ( 0.000 -0.093 -0.259) 0.275 8.878 ( -0.000 -0.954 0.533) 1.093 9.250 ( 0.000 -11.555 -0.359) 11.561 ======================= Grid point 1849 (462/489) ======================= q-point: ( 0.35 0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( -0.000 -0.000 3.902) 3.902 0.373 ( -0.000 -0.000 3.902) 3.902 0.787 ( -0.000 -0.000 8.364) 8.364 6.026 ( 0.000 0.000 -0.529) 0.529 6.026 ( 0.000 0.000 -0.529) 0.529 7.992 ( 0.000 0.000 -1.843) 1.843 8.013 ( -0.000 -0.000 0.236) 0.236 8.013 ( -0.000 -0.000 0.236) 0.236 10.677 ( -0.000 -0.000 1.026) 1.026 ======================= Grid point 1850 (463/489) ======================= q-point: ( 0.41 0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 2.799 1.616 6.824) 7.551 0.834 ( 28.131 16.241 1.798) 32.532 1.215 ( 45.434 26.231 0.708) 52.467 6.046 ( 1.706 0.985 -0.548) 2.044 6.132 ( 8.716 5.032 -0.257) 10.067 7.728 ( -12.034 -6.948 -0.773) 13.917 8.016 ( 0.173 0.100 0.239) 0.311 8.272 ( 11.660 6.732 -1.332) 13.530 10.588 ( -6.852 -3.956 1.717) 8.096 ======================= Grid point 1851 (464/489) ======================= q-point: ( 0.47 0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 13.034 7.525 4.003) 15.574 1.518 ( 29.183 16.849 1.037) 33.713 2.261 ( 43.023 24.839 0.049) 49.679 6.101 ( 3.101 1.790 -0.564) 3.625 6.399 ( 13.455 7.768 0.191) 15.538 7.453 ( -10.827 -6.251 -0.552) 12.514 8.022 ( 0.316 0.182 0.240) 0.437 8.522 ( 9.846 5.685 -1.581) 11.479 10.396 ( -9.875 -5.701 1.588) 11.513 ======================= Grid point 1852 (465/489) ======================= q-point: ( 0.53 0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 23.371 13.493 1.939) 27.056 2.184 ( 27.351 15.791 0.763) 31.592 3.197 ( 36.764 21.226 -0.242) 42.452 6.184 ( 4.092 2.363 -0.573) 4.760 6.732 ( 14.336 8.277 0.439) 16.559 7.243 ( -6.623 -3.824 -0.469) 7.662 8.031 ( 0.345 0.199 0.243) 0.467 8.714 ( 6.830 3.944 -1.370) 8.005 10.141 ( -12.170 -7.026 1.212) 14.104 ======================= Grid point 1853 (466/489) ======================= q-point: ( 0.59 0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 28.671 16.553 1.120) 33.126 2.791 ( 24.278 14.017 0.634) 28.041 3.961 ( 28.420 16.408 -0.345) 32.818 6.285 ( 4.545 2.624 -0.574) 5.279 7.048 ( 12.124 7.000 0.582) 14.011 7.155 ( -0.559 -0.322 -0.514) 0.825 8.039 ( 0.250 0.144 0.246) 0.379 8.832 ( 3.644 2.104 -1.075) 4.343 9.841 ( -13.608 -7.857 0.878) 15.738 ======================= Grid point 1854 (467/489) ======================= q-point: ( 0.65 0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.772 ( 29.876 17.249 0.957) 34.511 3.314 ( 20.216 11.672 0.567) 23.351 4.519 ( 19.565 11.296 -0.308) 22.594 6.388 ( 4.391 2.535 -0.573) 5.102 7.210 ( 5.125 2.959 -0.386) 5.931 7.282 ( 7.400 4.273 0.361) 8.553 8.043 ( 0.076 0.044 0.252) 0.267 8.881 ( 0.931 0.538 -0.777) 1.326 9.525 ( -13.209 -7.626 0.571) 15.263 ======================= Grid point 1867 (468/489) ======================= q-point: ( 0.41 0.41 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -0.000 3.269 5.789) 6.648 0.849 ( -0.000 32.441 1.093) 32.459 1.211 ( -0.000 52.301 0.896) 52.309 6.041 ( -0.000 1.801 -0.326) 1.831 6.135 ( -0.000 10.245 -0.369) 10.252 7.725 ( 0.000 -13.945 -0.632) 13.959 8.018 ( -0.000 0.264 0.151) 0.304 8.268 ( -0.000 13.333 -1.113) 13.379 10.593 ( 0.000 -7.817 1.460) 7.953 ======================= Grid point 1868 (469/489) ======================= q-point: ( 0.47 0.41 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 5.328 9.694 3.644) 11.646 1.348 ( 16.808 29.903 0.712) 34.310 1.982 ( 25.523 43.790 0.258) 50.685 6.080 ( 1.774 2.672 -0.337) 3.225 6.319 ( 7.153 12.708 -0.028) 14.583 7.519 ( -6.631 -11.656 -0.434) 13.417 8.024 ( 0.226 0.544 0.149) 0.608 8.453 ( 6.005 10.360 -1.249) 12.039 10.460 ( -5.304 -9.174 1.335) 10.681 ======================= Grid point 1869 (470/489) ======================= q-point: ( 0.53 0.41 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 15.015 17.331 1.783) 23.000 1.972 ( 20.891 25.896 0.574) 33.277 2.873 ( 29.894 33.460 -0.105) 44.869 6.152 ( 2.939 3.541 -0.391) 4.618 6.612 ( 10.892 12.515 0.258) 16.593 7.298 ( -6.286 -7.855 -0.338) 10.066 8.036 ( 0.159 1.023 0.164) 1.048 8.645 ( 6.068 6.637 -1.077) 9.057 10.242 ( -8.651 -9.977 0.983) 13.242 ======================= Grid point 1870 (471/489) ======================= q-point: ( 0.59 0.41 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 22.629 20.990 0.977) 30.880 2.585 ( 20.513 22.569 0.500) 30.502 3.669 ( 27.003 24.296 -0.225) 36.325 6.248 ( 3.570 4.278 -0.423) 5.588 6.929 ( 11.197 10.520 0.354) 15.367 7.161 ( -2.307 -3.490 -0.342) 4.198 8.050 ( -0.157 1.484 0.174) 1.502 8.785 ( 4.252 3.414 -0.785) 5.509 9.967 ( -11.000 -10.601 0.664) 15.291 ======================= Grid point 1871 (472/489) ======================= q-point: ( 0.65 0.41 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( 26.419 21.299 0.851) 33.946 3.138 ( 18.014 19.454 0.459) 26.517 4.294 ( 20.964 15.933 -0.180) 26.332 6.357 ( 3.548 4.842 -0.436) 6.018 7.153 ( 3.130 0.588 -0.377) 3.207 7.198 ( 8.592 7.243 0.239) 11.240 8.061 ( -0.586 1.824 0.181) 1.925 8.859 ( 2.031 0.916 -0.484) 2.279 9.657 ( -11.953 -10.497 0.401) 15.913 ======================= Grid point 1885 (473/489) ======================= q-point: ( 0.47 0.47 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -0.000 14.907 2.178) 15.066 1.531 ( -0.000 33.651 0.157) 33.652 2.257 ( -0.000 49.630 0.293) 49.631 6.094 ( -0.000 3.468 -0.076) 3.469 6.404 ( -0.000 15.645 -0.098) 15.646 7.448 ( 0.000 -12.582 -0.225) 12.584 8.025 ( -0.000 0.412 0.043) 0.414 8.514 ( -0.000 11.325 -1.007) 11.369 10.404 ( 0.000 -11.416 1.028) 11.462 ======================= Grid point 1886 (474/489) ======================= q-point: ( 0.53 0.47 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 7.091 21.803 0.825) 22.942 1.976 ( 11.678 31.141 0.072) 33.259 2.872 ( 14.143 42.578 0.057) 44.866 6.149 ( 1.791 4.208 -0.049) 4.574 6.614 ( 5.279 15.743 0.054) 16.604 7.296 ( -3.539 -9.459 -0.096) 10.100 8.037 ( 0.730 0.692 0.027) 1.006 8.643 ( 2.727 8.565 -0.760) 9.021 10.245 ( -4.332 -12.476 0.691) 13.225 ======================= Grid point 1887 (475/489) ======================= q-point: ( 0.59 0.47 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 14.661 25.687 0.286) 29.578 2.524 ( 15.880 27.664 0.127) 31.898 3.547 ( 18.568 32.123 -0.089) 37.103 6.238 ( 2.991 5.054 -0.109) 5.874 6.883 ( 7.811 13.565 0.163) 15.654 7.162 ( -2.763 -4.887 -0.082) 5.614 8.062 ( 0.749 1.346 0.046) 1.541 8.761 ( 2.860 4.944 -0.467) 5.730 10.012 ( -7.539 -13.038 0.384) 15.066 ======================= Grid point 1888 (476/489) ======================= q-point: ( 0.65 0.47 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 20.116 25.870 0.343) 32.773 3.069 ( 15.789 24.463 0.182) 29.116 4.139 ( 17.400 21.514 -0.063) 27.670 6.351 ( 3.455 5.988 -0.166) 6.915 7.117 ( 0.880 -0.367 -0.174) 0.969 7.142 ( 7.509 9.894 0.111) 12.421 8.088 ( 0.175 2.065 0.064) 2.073 8.835 ( 1.858 1.764 -0.165) 2.567 9.728 ( -9.551 -12.957 0.142) 16.097 ======================= Grid point 1903 (477/489) ======================= q-point: ( 0.53 0.53 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -0.000 26.837 -0.151) 26.837 2.193 ( -0.000 31.564 -0.249) 31.565 3.194 ( -0.000 42.431 0.074) 42.431 6.177 ( -0.000 4.664 0.180) 4.667 6.736 ( -0.000 16.582 -0.019) 16.582 7.237 ( 0.000 -7.727 0.116) 7.728 8.034 ( -0.000 0.428 -0.069) 0.433 8.705 ( -0.000 7.885 -0.445) 7.897 10.149 ( 0.000 -14.064 0.375) 14.069 ======================= Grid point 1904 (478/489) ======================= q-point: ( 0.59 0.53 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 6.672 30.126 -0.527) 30.860 2.588 ( 9.192 29.071 -0.275) 30.491 3.668 ( 7.556 35.530 0.027) 36.325 6.245 ( 1.994 5.191 0.221) 5.565 6.931 ( 3.493 14.953 0.007) 15.356 7.158 ( -1.804 -3.788 0.187) 4.200 8.051 ( 1.331 0.623 -0.087) 1.472 8.782 ( 0.835 5.387 -0.136) 5.453 9.969 ( -3.695 -14.824 0.082) 15.277 ======================= Grid point 1921 (479/489) ======================= q-point: (-0.41 -0.41 -0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( -0.000 33.056 -0.945) 33.070 2.796 ( -0.000 28.027 -0.467) 28.031 3.959 ( -0.000 32.804 0.091) 32.804 6.280 ( -0.000 5.224 0.406) 5.239 7.050 ( -0.000 14.030 -0.065) 14.031 7.151 ( -0.000 -0.698 0.336) 0.775 8.041 ( 0.000 0.301 -0.171) 0.346 8.826 ( -0.000 4.209 0.184) 4.213 9.846 ( 0.000 -15.729 -0.198) 15.731 ======================= Grid point 2158 (480/489) ======================= q-point: ( 0.41 0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( -0.000 -0.000 2.399) 2.399 0.401 ( -0.000 -0.000 2.399) 2.399 0.847 ( -0.000 -0.000 5.159) 5.159 6.022 ( 0.000 0.000 -0.349) 0.349 6.022 ( 0.000 0.000 -0.349) 0.349 7.978 ( 0.000 0.000 -1.217) 1.217 8.015 ( -0.000 -0.000 0.155) 0.155 8.015 ( -0.000 -0.000 0.155) 0.155 10.684 ( -0.000 -0.000 0.673) 0.673 ======================= Grid point 2159 (481/489) ======================= q-point: ( 0.47 0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 27.788 16.043 1.198) 32.109 0.874 ( 2.306 1.331 3.840) 4.673 1.219 ( 45.191 26.091 0.280) 52.183 6.042 ( 1.675 0.967 -0.374) 1.971 6.131 ( 8.845 5.107 -0.104) 10.214 7.723 ( -11.984 -6.919 -0.472) 13.846 8.017 ( 0.184 0.106 0.159) 0.266 8.263 ( 11.396 6.580 -0.732) 13.180 10.600 ( -6.653 -3.841 0.939) 7.740 ======================= Grid point 2160 (482/489) ======================= q-point: ( 0.53 0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 12.481 7.206 2.071) 14.560 1.526 ( 29.094 16.798 0.715) 33.603 2.261 ( 42.922 24.781 -0.081) 49.562 6.097 ( 3.074 1.775 -0.394) 3.571 6.401 ( 13.561 7.830 0.177) 15.660 7.449 ( -10.814 -6.244 -0.331) 12.492 8.024 ( 0.327 0.189 0.163) 0.411 8.512 ( 9.794 5.655 -0.756) 11.335 10.406 ( -9.905 -5.719 0.756) 11.463 ======================= Grid point 2161 (483/489) ======================= q-point: ( 0.59 0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 23.124 13.351 1.112) 26.725 2.190 ( 27.324 15.776 0.542) 31.556 3.196 ( 36.720 21.200 -0.168) 42.401 6.180 ( 4.069 2.349 -0.404) 4.716 6.735 ( 14.384 8.305 0.245) 16.611 7.239 ( -6.642 -3.835 -0.317) 7.676 8.033 ( 0.356 0.206 0.167) 0.444 8.705 ( 6.830 3.943 -0.487) 7.901 10.149 ( -12.193 -7.039 0.440) 14.086 ======================= Grid point 2176 (484/489) ======================= q-point: ( 0.47 0.47 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -0.000 32.071 0.338) 32.073 0.884 ( -0.000 2.678 2.715) 3.814 1.217 ( -0.000 52.105 0.515) 52.108 6.039 ( -0.000 1.845 -0.095) 1.847 6.132 ( -0.000 10.310 -0.241) 10.312 7.721 ( 0.000 -13.864 -0.292) 13.867 8.018 ( -0.000 0.247 0.049) 0.252 8.260 ( -0.000 13.090 -0.499) 13.099 10.603 ( 0.000 -7.631 0.671) 7.661 ======================= Grid point 2177 (485/489) ======================= q-point: ( 0.53 0.47 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 5.181 9.130 1.251) 10.572 1.352 ( 16.975 29.677 0.249) 34.189 1.984 ( 25.349 43.762 0.088) 50.573 6.077 ( 1.662 2.740 -0.118) 3.207 6.319 ( 7.290 12.738 -0.012) 14.676 7.516 ( -6.657 -11.589 -0.154) 13.366 8.025 ( 0.268 0.517 0.052) 0.585 8.446 ( 5.953 10.297 -0.425) 11.902 10.468 ( -5.304 -9.183 0.456) 10.614 ======================= Grid point 2178 (486/489) ======================= q-point: ( 0.59 0.47 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 2457 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 15.011 16.999 0.504) 22.683 1.975 ( 20.991 25.771 0.269) 33.239 2.872 ( 29.821 33.466 -0.086) 44.825 6.149 ( 2.846 3.599 -0.183) 4.592 6.614 ( 10.969 12.510 0.109) 16.638 7.296 ( -6.342 -7.810 -0.131) 10.062 8.037 ( 0.196 1.000 0.073) 1.021 8.640 ( 6.058 6.636 -0.167) 8.988 10.247 ( -8.658 -9.999 0.154) 13.227 ======================= Grid point 2194 (487/489) ======================= q-point: ( 0.53 0.53 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -0.000 14.369 0.060) 14.369 1.531 ( -0.000 33.579 -0.298) 33.581 2.260 ( -0.000 49.546 0.197) 49.546 6.094 ( -0.000 3.510 0.170) 3.514 6.402 ( -0.000 15.698 -0.148) 15.698 7.447 ( 0.000 -12.515 0.055) 12.515 8.025 ( -0.000 0.394 -0.064) 0.399 8.509 ( -0.000 11.292 -0.129) 11.293 10.409 ( 0.000 -11.441 0.141) 11.442 ======================= Grid point 2467 (488/489) ======================= q-point: ( 0.47 0.47 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 489 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( -0.000 -0.000 0.810) 0.810 0.415 ( -0.000 -0.000 0.810) 0.810 0.878 ( -0.000 -0.000 1.740) 1.740 6.020 ( 0.000 0.000 -0.122) 0.122 6.020 ( 0.000 0.000 -0.122) 0.122 7.971 ( 0.000 0.000 -0.425) 0.425 8.016 ( -0.000 -0.000 0.054) 0.054 8.016 ( -0.000 -0.000 0.054) 0.054 10.688 ( -0.000 -0.000 0.234) 0.234 ======================= Grid point 2468 (489/489) ======================= q-point: ( 0.53 0.47 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 3.43e-04 Number of triplets: 1305 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 27.668 15.974 0.456) 31.952 0.893 ( 2.130 1.230 0.572) 2.526 1.220 ( 45.105 26.041 -0.127) 52.082 6.039 ( 1.638 0.946 -0.150) 1.897 6.131 ( 8.918 5.149 0.072) 10.298 7.720 ( -11.974 -6.913 -0.097) 13.827 8.018 ( 0.198 0.115 0.059) 0.237 8.259 ( 11.284 6.515 -0.119) 13.030 10.605 ( -6.568 -3.792 0.136) 7.586 =================== 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 3/44217 10.0 202.988 202.988 37.783 0.000 -0.000 -0.000 3/44217 20.0 370.890 370.890 12.532 0.000 -0.000 -0.000 3/44217 30.0 373.655 373.655 7.781 0.000 -0.000 -0.000 3/44217 40.0 336.729 336.729 5.663 0.000 -0.000 -0.000 3/44217 50.0 286.647 286.647 4.430 0.000 -0.000 -0.000 3/44217 60.0 238.347 238.347 3.618 0.000 -0.000 -0.000 3/44217 70.0 198.720 198.720 3.047 0.000 -0.000 -0.000 3/44217 80.0 168.121 168.121 2.627 0.000 -0.000 -0.000 3/44217 90.0 144.754 144.754 2.308 0.000 -0.000 -0.000 3/44217 100.0 126.734 126.734 2.058 0.000 -0.000 -0.000 3/44217 110.0 112.594 112.594 1.858 0.000 -0.000 -0.000 3/44217 120.0 101.284 101.284 1.694 0.000 -0.000 -0.000 3/44217 130.0 92.070 92.070 1.557 0.000 -0.000 -0.000 3/44217 140.0 84.434 84.434 1.441 0.000 -0.000 -0.000 3/44217 150.0 78.009 78.009 1.341 0.000 -0.000 -0.000 3/44217 160.0 72.532 72.532 1.255 0.000 -0.000 -0.000 3/44217 170.0 67.806 67.806 1.179 0.000 -0.000 -0.000 3/44217 180.0 63.685 63.685 1.113 0.000 -0.000 -0.000 3/44217 190.0 60.060 60.060 1.053 0.000 -0.000 -0.000 3/44217 200.0 56.845 56.845 1.000 0.000 -0.000 -0.000 3/44217 210.0 53.972 53.972 0.952 0.000 -0.000 -0.000 3/44217 220.0 51.389 51.389 0.908 0.000 -0.000 -0.000 3/44217 230.0 49.053 49.053 0.869 0.000 -0.000 -0.000 3/44217 240.0 46.929 46.929 0.832 0.000 -0.000 -0.000 3/44217 250.0 44.989 44.989 0.799 0.000 -0.000 -0.000 3/44217 260.0 43.210 43.210 0.768 0.000 -0.000 -0.000 3/44217 270.0 41.571 41.571 0.740 0.000 -0.000 -0.000 3/44217 280.0 40.057 40.057 0.714 0.000 -0.000 -0.000 3/44217 290.0 38.654 38.654 0.689 0.000 -0.000 -0.000 3/44217 300.0 37.348 37.348 0.667 0.000 -0.000 -0.000 3/44217 310.0 36.131 36.131 0.645 0.000 -0.000 -0.000 3/44217 320.0 34.994 34.994 0.625 0.000 -0.000 -0.000 3/44217 330.0 33.928 33.928 0.606 0.000 -0.000 -0.000 3/44217 340.0 32.927 32.927 0.589 0.000 -0.000 -0.000 3/44217 350.0 31.985 31.985 0.572 0.000 -0.000 -0.000 3/44217 360.0 31.097 31.097 0.556 0.000 -0.000 -0.000 3/44217 370.0 30.258 30.258 0.541 0.000 -0.000 -0.000 3/44217 380.0 29.464 29.464 0.527 0.000 -0.000 -0.000 3/44217 390.0 28.712 28.712 0.514 0.000 -0.000 -0.000 3/44217 400.0 27.998 27.998 0.501 0.000 -0.000 -0.000 3/44217 410.0 27.320 27.320 0.489 0.000 -0.000 -0.000 3/44217 420.0 26.675 26.675 0.478 0.000 -0.000 -0.000 3/44217 430.0 26.060 26.060 0.467 0.000 -0.000 -0.000 3/44217 440.0 25.473 25.473 0.456 0.000 -0.000 -0.000 3/44217 450.0 24.913 24.913 0.446 0.000 -0.000 -0.000 3/44217 460.0 24.377 24.377 0.437 0.000 -0.000 -0.000 3/44217 470.0 23.864 23.864 0.428 0.000 -0.000 -0.000 3/44217 480.0 23.373 23.373 0.419 0.000 -0.000 -0.000 3/44217 490.0 22.901 22.901 0.410 0.000 -0.000 -0.000 3/44217 500.0 22.449 22.449 0.402 0.000 -0.000 -0.000 3/44217 510.0 22.015 22.015 0.394 0.000 -0.000 -0.000 3/44217 520.0 21.597 21.597 0.387 0.000 -0.000 -0.000 3/44217 530.0 21.195 21.195 0.380 0.000 -0.000 -0.000 3/44217 540.0 20.808 20.808 0.373 0.000 -0.000 -0.000 3/44217 550.0 20.435 20.435 0.366 0.000 -0.000 -0.000 3/44217 560.0 20.076 20.076 0.360 0.000 -0.000 -0.000 3/44217 570.0 19.729 19.729 0.354 0.000 -0.000 -0.000 3/44217 580.0 19.394 19.394 0.348 0.000 -0.000 -0.000 3/44217 590.0 19.070 19.070 0.342 0.000 -0.000 -0.000 3/44217 600.0 18.757 18.757 0.336 0.000 -0.000 -0.000 3/44217 610.0 18.454 18.454 0.331 0.000 -0.000 -0.000 3/44217 620.0 18.161 18.161 0.325 0.000 -0.000 -0.000 3/44217 630.0 17.878 17.878 0.320 0.000 -0.000 -0.000 3/44217 640.0 17.603 17.603 0.315 0.000 -0.000 -0.000 3/44217 650.0 17.336 17.336 0.311 0.000 -0.000 -0.000 3/44217 660.0 17.078 17.078 0.306 0.000 -0.000 -0.000 3/44217 670.0 16.827 16.827 0.301 0.000 -0.000 -0.000 3/44217 680.0 16.584 16.584 0.297 0.000 -0.000 -0.000 3/44217 690.0 16.347 16.347 0.293 0.000 -0.000 -0.000 3/44217 700.0 16.117 16.117 0.289 0.000 -0.000 -0.000 3/44217 710.0 15.894 15.894 0.285 0.000 -0.000 -0.000 3/44217 720.0 15.677 15.677 0.281 0.000 -0.000 -0.000 3/44217 730.0 15.466 15.466 0.277 0.000 -0.000 -0.000 3/44217 740.0 15.260 15.260 0.273 0.000 -0.000 -0.000 3/44217 750.0 15.060 15.060 0.270 0.000 -0.000 -0.000 3/44217 760.0 14.865 14.865 0.266 0.000 -0.000 -0.000 3/44217 770.0 14.675 14.675 0.263 0.000 -0.000 -0.000 3/44217 780.0 14.490 14.490 0.260 0.000 -0.000 -0.000 3/44217 790.0 14.310 14.310 0.256 0.000 -0.000 -0.000 3/44217 800.0 14.134 14.134 0.253 0.000 -0.000 -0.000 3/44217 810.0 13.962 13.962 0.250 0.000 -0.000 -0.000 3/44217 820.0 13.795 13.795 0.247 0.000 -0.000 -0.000 3/44217 830.0 13.631 13.631 0.244 0.000 -0.000 -0.000 3/44217 840.0 13.471 13.471 0.241 0.000 -0.000 -0.000 3/44217 850.0 13.316 13.316 0.238 0.000 -0.000 -0.000 3/44217 860.0 13.163 13.163 0.236 0.000 -0.000 -0.000 3/44217 870.0 13.014 13.014 0.233 0.000 -0.000 -0.000 3/44217 880.0 12.869 12.869 0.230 0.000 -0.000 -0.000 3/44217 890.0 12.727 12.727 0.228 0.000 -0.000 -0.000 3/44217 900.0 12.587 12.587 0.225 0.000 -0.000 -0.000 3/44217 910.0 12.451 12.451 0.223 0.000 -0.000 -0.000 3/44217 920.0 12.318 12.318 0.221 0.000 -0.000 -0.000 3/44217 930.0 12.188 12.188 0.218 0.000 -0.000 -0.000 3/44217 940.0 12.060 12.060 0.216 0.000 -0.000 -0.000 3/44217 950.0 11.935 11.935 0.214 0.000 -0.000 -0.000 3/44217 960.0 11.813 11.813 0.211 0.000 -0.000 -0.000 3/44217 970.0 11.693 11.693 0.209 0.000 -0.000 -0.000 3/44217 980.0 11.575 11.575 0.207 0.000 -0.000 -0.000 3/44217 990.0 11.460 11.460 0.205 0.000 -0.000 -0.000 3/44217 1000.0 11.348 11.348 0.203 0.000 -0.000 -0.000 3/44217 Thermal conductivity related properties were written into "kappa-m171717.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:21:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|