----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:21:18]------------------------- 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: R-3m (166) Number of symmetry operations in supercell: 576 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 1.809138170356765 1.044506409656703 6.159921149999994 b -1.809138170356761 1.044506409656703 6.159921149999994 c 0.000000000000001 -2.089012819313409 6.159921149999994 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *2 Cl 0.74089511427907 0.74089511427907 0.74089511427907 35.453 3 Cl 0.25910488572093 0.25910488572093 0.25910488572093 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.618276340713527 0.000000000000000 0.000000000000000 b -1.809138170356763 3.133519228970113 0.000000000000000 c 0.000000000000000 0.000000000000000 18.479763450000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.66666666666667 0.33333333333333 0.33333333333333 24.305 > 1 3 Mg 0.33333333333333 0.66666666666667 0.66666666666667 24.305 > 1 *4 Cl 0.66666666666667 0.33333333333333 0.07422844761240 35.453 > 2 5 Cl 0.00000000000000 0.00000000000000 0.25910488572093 35.453 > 3 6 Cl 0.33333333333333 0.66666666666667 0.40756178094574 35.453 > 2 7 Cl 0.66666666666667 0.33333333333333 0.59243821905426 35.453 > 3 8 Cl 0.00000000000000 0.00000000000000 0.74089511427907 35.453 > 2 9 Cl 0.33333333333333 0.66666666666667 0.92577155238760 35.453 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.473105362854108 0.000000000000000 0.000000000000000 b -7.236552681427052 12.534076915880451 0.000000000000000 c 0.000000000000000 0.000000000000000 18.479763450000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 1 6 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 7 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 9 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 10 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 1 11 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 12 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 1 13 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 1 14 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 15 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 1 16 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 17 Mg 0.16666666666667 0.08333333333333 0.33333333333333 24.305 > 1 18 Mg 0.41666666666667 0.08333333333333 0.33333333333333 24.305 > 1 19 Mg 0.66666666666667 0.08333333333333 0.33333333333333 24.305 > 1 20 Mg 0.91666666666667 0.08333333333333 0.33333333333333 24.305 > 1 21 Mg 0.16666666666667 0.33333333333333 0.33333333333333 24.305 > 1 22 Mg 0.41666666666667 0.33333333333333 0.33333333333333 24.305 > 1 23 Mg 0.66666666666667 0.33333333333333 0.33333333333333 24.305 > 1 24 Mg 0.91666666666667 0.33333333333333 0.33333333333333 24.305 > 1 25 Mg 0.16666666666667 0.58333333333333 0.33333333333333 24.305 > 1 26 Mg 0.41666666666667 0.58333333333333 0.33333333333333 24.305 > 1 27 Mg 0.66666666666667 0.58333333333333 0.33333333333333 24.305 > 1 28 Mg 0.91666666666667 0.58333333333333 0.33333333333333 24.305 > 1 29 Mg 0.16666666666667 0.83333333333333 0.33333333333333 24.305 > 1 30 Mg 0.41666666666667 0.83333333333333 0.33333333333333 24.305 > 1 31 Mg 0.66666666666667 0.83333333333333 0.33333333333333 24.305 > 1 32 Mg 0.91666666666667 0.83333333333333 0.33333333333333 24.305 > 1 33 Mg 0.08333333333333 0.16666666666667 0.66666666666667 24.305 > 1 34 Mg 0.33333333333333 0.16666666666667 0.66666666666667 24.305 > 1 35 Mg 0.58333333333333 0.16666666666667 0.66666666666667 24.305 > 1 36 Mg 0.83333333333333 0.16666666666667 0.66666666666667 24.305 > 1 37 Mg 0.08333333333333 0.41666666666667 0.66666666666667 24.305 > 1 38 Mg 0.33333333333333 0.41666666666667 0.66666666666667 24.305 > 1 39 Mg 0.58333333333333 0.41666666666667 0.66666666666667 24.305 > 1 40 Mg 0.83333333333333 0.41666666666667 0.66666666666667 24.305 > 1 41 Mg 0.08333333333333 0.66666666666667 0.66666666666667 24.305 > 1 42 Mg 0.33333333333333 0.66666666666667 0.66666666666667 24.305 > 1 43 Mg 0.58333333333333 0.66666666666667 0.66666666666667 24.305 > 1 44 Mg 0.83333333333333 0.66666666666667 0.66666666666667 24.305 > 1 45 Mg 0.08333333333333 0.91666666666667 0.66666666666667 24.305 > 1 46 Mg 0.33333333333333 0.91666666666667 0.66666666666667 24.305 > 1 47 Mg 0.58333333333333 0.91666666666667 0.66666666666667 24.305 > 1 48 Mg 0.83333333333333 0.91666666666667 0.66666666666667 24.305 > 1 *49 Cl 0.16666666666667 0.08333333333333 0.07422844761240 35.453 > 2 50 Cl 0.41666666666667 0.08333333333333 0.07422844761240 35.453 > 2 51 Cl 0.66666666666667 0.08333333333333 0.07422844761240 35.453 > 2 52 Cl 0.91666666666667 0.08333333333333 0.07422844761240 35.453 > 2 53 Cl 0.16666666666667 0.33333333333333 0.07422844761240 35.453 > 2 54 Cl 0.41666666666667 0.33333333333333 0.07422844761240 35.453 > 2 55 Cl 0.66666666666667 0.33333333333333 0.07422844761240 35.453 > 2 56 Cl 0.91666666666667 0.33333333333333 0.07422844761240 35.453 > 2 57 Cl 0.16666666666667 0.58333333333333 0.07422844761240 35.453 > 2 58 Cl 0.41666666666667 0.58333333333333 0.07422844761240 35.453 > 2 59 Cl 0.66666666666667 0.58333333333333 0.07422844761240 35.453 > 2 60 Cl 0.91666666666667 0.58333333333333 0.07422844761240 35.453 > 2 61 Cl 0.16666666666667 0.83333333333333 0.07422844761240 35.453 > 2 62 Cl 0.41666666666667 0.83333333333333 0.07422844761240 35.453 > 2 63 Cl 0.66666666666667 0.83333333333333 0.07422844761240 35.453 > 2 64 Cl 0.91666666666667 0.83333333333333 0.07422844761240 35.453 > 2 65 Cl 0.00000000000000 0.00000000000000 0.25910488572093 35.453 > 3 66 Cl 0.25000000000000 0.00000000000000 0.25910488572093 35.453 > 3 67 Cl 0.50000000000000 0.00000000000000 0.25910488572093 35.453 > 3 68 Cl 0.75000000000000 0.00000000000000 0.25910488572093 35.453 > 3 69 Cl 0.00000000000000 0.25000000000000 0.25910488572093 35.453 > 3 70 Cl 0.25000000000000 0.25000000000000 0.25910488572093 35.453 > 3 71 Cl 0.50000000000000 0.25000000000000 0.25910488572093 35.453 > 3 72 Cl 0.75000000000000 0.25000000000000 0.25910488572093 35.453 > 3 73 Cl 0.00000000000000 0.50000000000000 0.25910488572093 35.453 > 3 74 Cl 0.25000000000000 0.50000000000000 0.25910488572093 35.453 > 3 75 Cl 0.50000000000000 0.50000000000000 0.25910488572093 35.453 > 3 76 Cl 0.75000000000000 0.50000000000000 0.25910488572093 35.453 > 3 77 Cl 0.00000000000000 0.75000000000000 0.25910488572093 35.453 > 3 78 Cl 0.25000000000000 0.75000000000000 0.25910488572093 35.453 > 3 79 Cl 0.50000000000000 0.75000000000000 0.25910488572093 35.453 > 3 80 Cl 0.75000000000000 0.75000000000000 0.25910488572093 35.453 > 3 81 Cl 0.08333333333333 0.16666666666667 0.40756178094574 35.453 > 2 82 Cl 0.33333333333333 0.16666666666667 0.40756178094574 35.453 > 2 83 Cl 0.58333333333333 0.16666666666667 0.40756178094574 35.453 > 2 84 Cl 0.83333333333333 0.16666666666667 0.40756178094574 35.453 > 2 85 Cl 0.08333333333333 0.41666666666667 0.40756178094574 35.453 > 2 86 Cl 0.33333333333333 0.41666666666667 0.40756178094574 35.453 > 2 87 Cl 0.58333333333333 0.41666666666667 0.40756178094574 35.453 > 2 88 Cl 0.83333333333333 0.41666666666667 0.40756178094574 35.453 > 2 89 Cl 0.08333333333333 0.66666666666667 0.40756178094574 35.453 > 2 90 Cl 0.33333333333333 0.66666666666667 0.40756178094574 35.453 > 2 91 Cl 0.58333333333333 0.66666666666667 0.40756178094574 35.453 > 2 92 Cl 0.83333333333333 0.66666666666667 0.40756178094574 35.453 > 2 93 Cl 0.08333333333333 0.91666666666667 0.40756178094574 35.453 > 2 94 Cl 0.33333333333333 0.91666666666667 0.40756178094574 35.453 > 2 95 Cl 0.58333333333333 0.91666666666667 0.40756178094574 35.453 > 2 96 Cl 0.83333333333333 0.91666666666667 0.40756178094574 35.453 > 2 97 Cl 0.16666666666667 0.08333333333333 0.59243821905426 35.453 > 3 98 Cl 0.41666666666667 0.08333333333333 0.59243821905426 35.453 > 3 99 Cl 0.66666666666667 0.08333333333333 0.59243821905426 35.453 > 3 100 Cl 0.91666666666667 0.08333333333333 0.59243821905426 35.453 > 3 101 Cl 0.16666666666667 0.33333333333333 0.59243821905426 35.453 > 3 102 Cl 0.41666666666667 0.33333333333333 0.59243821905426 35.453 > 3 103 Cl 0.66666666666667 0.33333333333333 0.59243821905426 35.453 > 3 104 Cl 0.91666666666667 0.33333333333333 0.59243821905426 35.453 > 3 105 Cl 0.16666666666667 0.58333333333333 0.59243821905426 35.453 > 3 106 Cl 0.41666666666667 0.58333333333333 0.59243821905426 35.453 > 3 107 Cl 0.66666666666667 0.58333333333333 0.59243821905426 35.453 > 3 108 Cl 0.91666666666667 0.58333333333333 0.59243821905426 35.453 > 3 109 Cl 0.16666666666667 0.83333333333333 0.59243821905426 35.453 > 3 110 Cl 0.41666666666667 0.83333333333333 0.59243821905426 35.453 > 3 111 Cl 0.66666666666667 0.83333333333333 0.59243821905426 35.453 > 3 112 Cl 0.91666666666667 0.83333333333333 0.59243821905426 35.453 > 3 113 Cl 0.00000000000000 0.00000000000000 0.74089511427907 35.453 > 2 114 Cl 0.25000000000000 0.00000000000000 0.74089511427907 35.453 > 2 115 Cl 0.50000000000000 0.00000000000000 0.74089511427907 35.453 > 2 116 Cl 0.75000000000000 0.00000000000000 0.74089511427907 35.453 > 2 117 Cl 0.00000000000000 0.25000000000000 0.74089511427907 35.453 > 2 118 Cl 0.25000000000000 0.25000000000000 0.74089511427907 35.453 > 2 119 Cl 0.50000000000000 0.25000000000000 0.74089511427907 35.453 > 2 120 Cl 0.75000000000000 0.25000000000000 0.74089511427907 35.453 > 2 121 Cl 0.00000000000000 0.50000000000000 0.74089511427907 35.453 > 2 122 Cl 0.25000000000000 0.50000000000000 0.74089511427907 35.453 > 2 123 Cl 0.50000000000000 0.50000000000000 0.74089511427907 35.453 > 2 124 Cl 0.75000000000000 0.50000000000000 0.74089511427907 35.453 > 2 125 Cl 0.00000000000000 0.75000000000000 0.74089511427907 35.453 > 2 126 Cl 0.25000000000000 0.75000000000000 0.74089511427907 35.453 > 2 127 Cl 0.50000000000000 0.75000000000000 0.74089511427907 35.453 > 2 128 Cl 0.75000000000000 0.75000000000000 0.74089511427907 35.453 > 2 129 Cl 0.08333333333333 0.16666666666667 0.92577155238760 35.453 > 3 130 Cl 0.33333333333333 0.16666666666667 0.92577155238760 35.453 > 3 131 Cl 0.58333333333333 0.16666666666667 0.92577155238760 35.453 > 3 132 Cl 0.83333333333333 0.16666666666667 0.92577155238760 35.453 > 3 133 Cl 0.08333333333333 0.41666666666667 0.92577155238760 35.453 > 3 134 Cl 0.33333333333333 0.41666666666667 0.92577155238760 35.453 > 3 135 Cl 0.58333333333333 0.41666666666667 0.92577155238760 35.453 > 3 136 Cl 0.83333333333333 0.41666666666667 0.92577155238760 35.453 > 3 137 Cl 0.08333333333333 0.66666666666667 0.92577155238760 35.453 > 3 138 Cl 0.33333333333333 0.66666666666667 0.92577155238760 35.453 > 3 139 Cl 0.58333333333333 0.66666666666667 0.92577155238760 35.453 > 3 140 Cl 0.83333333333333 0.66666666666667 0.92577155238760 35.453 > 3 141 Cl 0.08333333333333 0.91666666666667 0.92577155238760 35.453 > 3 142 Cl 0.33333333333333 0.91666666666667 0.92577155238760 35.453 > 3 143 Cl 0.58333333333333 0.91666666666667 0.92577155238760 35.453 > 3 144 Cl 0.83333333333333 0.91666666666667 0.92577155238760 35.453 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9266641 -0.0000000 0.0000000 0.0000000 2.9266641 0.0000000 0.0000000 0.0000000 2.5569441 -------------------------- Born effective charges -------------------------- 1 Mg 2.2640757 -0.0000000 0.0000000 0.0000000 2.2640757 0.0000000 0.0000000 0.0000000 1.4061117 2 Cl -1.1320379 0.0000000 0.0000000 -0.0000000 -1.1320379 0.0000000 0.0000000 0.0000000 -0.7030558 3 Cl -1.1320379 0.0000000 0.0000000 -0.0000000 -1.1320379 0.0000000 0.0000000 0.0000000 -0.7030558 ---------------------------------------------------------------------------- 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: 215 Number of blocks in projector: 165 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: 99 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (215, 211), data: False |-- (48, 46), data: True |-- (68, 68), data: True |-- (99, 97), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.012 Solver_block: 80 / 80 - Time: 0.177 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.190 --------------------------------- 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: 215 Number of blocks in projector: 165 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: 99 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 48 Use standard eigh solver. Tree of FC basis block matrices: - (215, 211), data: False |-- (48, 46), data: True |-- (68, 68), data: True |-- (99, 97), 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 05:21:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:24]------------------------- 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: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 1.809138170356765 1.044506409656703 6.159921149999994 b -1.809138170356761 1.044506409656703 6.159921149999994 c 0.000000000000001 -2.089012819313409 6.159921149999994 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Cl 0.74089511427907 0.74089511427907 0.74089511427907 35.453 3 Cl 0.25910488572093 0.25910488572093 0.25910488572093 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.473105362854108 0.000000000000000 0.000000000000000 b -7.236552681427052 12.534076915880451 0.000000000000000 c 0.000000000000000 0.000000000000000 18.479763450000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 1 6 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 7 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 9 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 10 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 1 11 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 12 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 1 13 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 1 14 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 15 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 1 16 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 17 Mg 0.16666666666667 0.08333333333333 0.33333333333333 24.305 > 1 18 Mg 0.41666666666667 0.08333333333333 0.33333333333333 24.305 > 1 19 Mg 0.66666666666667 0.08333333333333 0.33333333333333 24.305 > 1 20 Mg 0.91666666666667 0.08333333333333 0.33333333333333 24.305 > 1 21 Mg 0.16666666666667 0.33333333333333 0.33333333333333 24.305 > 1 22 Mg 0.41666666666667 0.33333333333333 0.33333333333333 24.305 > 1 23 Mg 0.66666666666667 0.33333333333333 0.33333333333333 24.305 > 1 24 Mg 0.91666666666667 0.33333333333333 0.33333333333333 24.305 > 1 25 Mg 0.16666666666667 0.58333333333333 0.33333333333333 24.305 > 1 26 Mg 0.41666666666667 0.58333333333333 0.33333333333333 24.305 > 1 27 Mg 0.66666666666667 0.58333333333333 0.33333333333333 24.305 > 1 28 Mg 0.91666666666667 0.58333333333333 0.33333333333333 24.305 > 1 29 Mg 0.16666666666667 0.83333333333333 0.33333333333333 24.305 > 1 30 Mg 0.41666666666667 0.83333333333333 0.33333333333333 24.305 > 1 31 Mg 0.66666666666667 0.83333333333333 0.33333333333333 24.305 > 1 32 Mg 0.91666666666667 0.83333333333333 0.33333333333333 24.305 > 1 33 Mg 0.08333333333333 0.16666666666667 0.66666666666667 24.305 > 1 34 Mg 0.33333333333333 0.16666666666667 0.66666666666667 24.305 > 1 35 Mg 0.58333333333333 0.16666666666667 0.66666666666667 24.305 > 1 36 Mg 0.83333333333333 0.16666666666667 0.66666666666667 24.305 > 1 37 Mg 0.08333333333333 0.41666666666667 0.66666666666667 24.305 > 1 38 Mg 0.33333333333333 0.41666666666667 0.66666666666667 24.305 > 1 39 Mg 0.58333333333333 0.41666666666667 0.66666666666667 24.305 > 1 40 Mg 0.83333333333333 0.41666666666667 0.66666666666667 24.305 > 1 41 Mg 0.08333333333333 0.66666666666667 0.66666666666667 24.305 > 1 42 Mg 0.33333333333333 0.66666666666667 0.66666666666667 24.305 > 1 43 Mg 0.58333333333333 0.66666666666667 0.66666666666667 24.305 > 1 44 Mg 0.83333333333333 0.66666666666667 0.66666666666667 24.305 > 1 45 Mg 0.08333333333333 0.91666666666667 0.66666666666667 24.305 > 1 46 Mg 0.33333333333333 0.91666666666667 0.66666666666667 24.305 > 1 47 Mg 0.58333333333333 0.91666666666667 0.66666666666667 24.305 > 1 48 Mg 0.83333333333333 0.91666666666667 0.66666666666667 24.305 > 1 49 Cl 0.16666666666667 0.08333333333333 0.07422844761240 35.453 > 49 50 Cl 0.41666666666667 0.08333333333333 0.07422844761240 35.453 > 49 51 Cl 0.66666666666667 0.08333333333333 0.07422844761240 35.453 > 49 52 Cl 0.91666666666667 0.08333333333333 0.07422844761240 35.453 > 49 53 Cl 0.16666666666667 0.33333333333333 0.07422844761240 35.453 > 49 54 Cl 0.41666666666667 0.33333333333333 0.07422844761240 35.453 > 49 55 Cl 0.66666666666667 0.33333333333333 0.07422844761240 35.453 > 49 56 Cl 0.91666666666667 0.33333333333333 0.07422844761240 35.453 > 49 57 Cl 0.16666666666667 0.58333333333333 0.07422844761240 35.453 > 49 58 Cl 0.41666666666667 0.58333333333333 0.07422844761240 35.453 > 49 59 Cl 0.66666666666667 0.58333333333333 0.07422844761240 35.453 > 49 60 Cl 0.91666666666667 0.58333333333333 0.07422844761240 35.453 > 49 61 Cl 0.16666666666667 0.83333333333333 0.07422844761240 35.453 > 49 62 Cl 0.41666666666667 0.83333333333333 0.07422844761240 35.453 > 49 63 Cl 0.66666666666667 0.83333333333333 0.07422844761240 35.453 > 49 64 Cl 0.91666666666667 0.83333333333333 0.07422844761240 35.453 > 49 65 Cl 0.00000000000000 0.00000000000000 0.25910488572093 35.453 > 65 66 Cl 0.25000000000000 0.00000000000000 0.25910488572093 35.453 > 65 67 Cl 0.50000000000000 0.00000000000000 0.25910488572093 35.453 > 65 68 Cl 0.75000000000000 0.00000000000000 0.25910488572093 35.453 > 65 69 Cl 0.00000000000000 0.25000000000000 0.25910488572093 35.453 > 65 70 Cl 0.25000000000000 0.25000000000000 0.25910488572093 35.453 > 65 71 Cl 0.50000000000000 0.25000000000000 0.25910488572093 35.453 > 65 72 Cl 0.75000000000000 0.25000000000000 0.25910488572093 35.453 > 65 73 Cl 0.00000000000000 0.50000000000000 0.25910488572093 35.453 > 65 74 Cl 0.25000000000000 0.50000000000000 0.25910488572093 35.453 > 65 75 Cl 0.50000000000000 0.50000000000000 0.25910488572093 35.453 > 65 76 Cl 0.75000000000000 0.50000000000000 0.25910488572093 35.453 > 65 77 Cl 0.00000000000000 0.75000000000000 0.25910488572093 35.453 > 65 78 Cl 0.25000000000000 0.75000000000000 0.25910488572093 35.453 > 65 79 Cl 0.50000000000000 0.75000000000000 0.25910488572093 35.453 > 65 80 Cl 0.75000000000000 0.75000000000000 0.25910488572093 35.453 > 65 81 Cl 0.08333333333333 0.16666666666667 0.40756178094574 35.453 > 49 82 Cl 0.33333333333333 0.16666666666667 0.40756178094574 35.453 > 49 83 Cl 0.58333333333333 0.16666666666667 0.40756178094574 35.453 > 49 84 Cl 0.83333333333333 0.16666666666667 0.40756178094574 35.453 > 49 85 Cl 0.08333333333333 0.41666666666667 0.40756178094574 35.453 > 49 86 Cl 0.33333333333333 0.41666666666667 0.40756178094574 35.453 > 49 87 Cl 0.58333333333333 0.41666666666667 0.40756178094574 35.453 > 49 88 Cl 0.83333333333333 0.41666666666667 0.40756178094574 35.453 > 49 89 Cl 0.08333333333333 0.66666666666667 0.40756178094574 35.453 > 49 90 Cl 0.33333333333333 0.66666666666667 0.40756178094574 35.453 > 49 91 Cl 0.58333333333333 0.66666666666667 0.40756178094574 35.453 > 49 92 Cl 0.83333333333333 0.66666666666667 0.40756178094574 35.453 > 49 93 Cl 0.08333333333333 0.91666666666667 0.40756178094574 35.453 > 49 94 Cl 0.33333333333333 0.91666666666667 0.40756178094574 35.453 > 49 95 Cl 0.58333333333333 0.91666666666667 0.40756178094574 35.453 > 49 96 Cl 0.83333333333333 0.91666666666667 0.40756178094574 35.453 > 49 97 Cl 0.16666666666667 0.08333333333333 0.59243821905426 35.453 > 65 98 Cl 0.41666666666667 0.08333333333333 0.59243821905426 35.453 > 65 99 Cl 0.66666666666667 0.08333333333333 0.59243821905426 35.453 > 65 100 Cl 0.91666666666667 0.08333333333333 0.59243821905426 35.453 > 65 101 Cl 0.16666666666667 0.33333333333333 0.59243821905426 35.453 > 65 102 Cl 0.41666666666667 0.33333333333333 0.59243821905426 35.453 > 65 103 Cl 0.66666666666667 0.33333333333333 0.59243821905426 35.453 > 65 104 Cl 0.91666666666667 0.33333333333333 0.59243821905426 35.453 > 65 105 Cl 0.16666666666667 0.58333333333333 0.59243821905426 35.453 > 65 106 Cl 0.41666666666667 0.58333333333333 0.59243821905426 35.453 > 65 107 Cl 0.66666666666667 0.58333333333333 0.59243821905426 35.453 > 65 108 Cl 0.91666666666667 0.58333333333333 0.59243821905426 35.453 > 65 109 Cl 0.16666666666667 0.83333333333333 0.59243821905426 35.453 > 65 110 Cl 0.41666666666667 0.83333333333333 0.59243821905426 35.453 > 65 111 Cl 0.66666666666667 0.83333333333333 0.59243821905426 35.453 > 65 112 Cl 0.91666666666667 0.83333333333333 0.59243821905426 35.453 > 65 113 Cl 0.00000000000000 0.00000000000000 0.74089511427907 35.453 > 49 114 Cl 0.25000000000000 0.00000000000000 0.74089511427907 35.453 > 49 115 Cl 0.50000000000000 0.00000000000000 0.74089511427907 35.453 > 49 116 Cl 0.75000000000000 0.00000000000000 0.74089511427907 35.453 > 49 117 Cl 0.00000000000000 0.25000000000000 0.74089511427907 35.453 > 49 118 Cl 0.25000000000000 0.25000000000000 0.74089511427907 35.453 > 49 119 Cl 0.50000000000000 0.25000000000000 0.74089511427907 35.453 > 49 120 Cl 0.75000000000000 0.25000000000000 0.74089511427907 35.453 > 49 121 Cl 0.00000000000000 0.50000000000000 0.74089511427907 35.453 > 49 122 Cl 0.25000000000000 0.50000000000000 0.74089511427907 35.453 > 49 123 Cl 0.50000000000000 0.50000000000000 0.74089511427907 35.453 > 49 124 Cl 0.75000000000000 0.50000000000000 0.74089511427907 35.453 > 49 125 Cl 0.00000000000000 0.75000000000000 0.74089511427907 35.453 > 49 126 Cl 0.25000000000000 0.75000000000000 0.74089511427907 35.453 > 49 127 Cl 0.50000000000000 0.75000000000000 0.74089511427907 35.453 > 49 128 Cl 0.75000000000000 0.75000000000000 0.74089511427907 35.453 > 49 129 Cl 0.08333333333333 0.16666666666667 0.92577155238760 35.453 > 65 130 Cl 0.33333333333333 0.16666666666667 0.92577155238760 35.453 > 65 131 Cl 0.58333333333333 0.16666666666667 0.92577155238760 35.453 > 65 132 Cl 0.83333333333333 0.16666666666667 0.92577155238760 35.453 > 65 133 Cl 0.08333333333333 0.41666666666667 0.92577155238760 35.453 > 65 134 Cl 0.33333333333333 0.41666666666667 0.92577155238760 35.453 > 65 135 Cl 0.58333333333333 0.41666666666667 0.92577155238760 35.453 > 65 136 Cl 0.83333333333333 0.41666666666667 0.92577155238760 35.453 > 65 137 Cl 0.08333333333333 0.66666666666667 0.92577155238760 35.453 > 65 138 Cl 0.33333333333333 0.66666666666667 0.92577155238760 35.453 > 65 139 Cl 0.58333333333333 0.66666666666667 0.92577155238760 35.453 > 65 140 Cl 0.83333333333333 0.66666666666667 0.92577155238760 35.453 > 65 141 Cl 0.08333333333333 0.91666666666667 0.92577155238760 35.453 > 65 142 Cl 0.33333333333333 0.91666666666667 0.92577155238760 35.453 > 65 143 Cl 0.58333333333333 0.91666666666667 0.92577155238760 35.453 > 65 144 Cl 0.83333333333333 0.91666666666667 0.92577155238760 35.453 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9266641 -0.0000000 0.0000000 0.0000000 2.9266641 0.0000000 0.0000000 0.0000000 2.5569441 -------------------------- Born effective charges -------------------------- 1 Mg 2.2640757 -0.0000000 0.0000000 0.0000000 2.2640757 0.0000000 0.0000000 0.0000000 1.4061117 2 Cl -1.1320379 0.0000000 0.0000000 -0.0000000 -1.1320379 0.0000000 0.0000000 0.0000000 -0.7030558 3 Cl -1.1320379 0.0000000 0.0000000 -0.0000000 -1.1320379 0.0000000 0.0000000 0.0000000 -0.7030558 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyy) 0.00000000 (xyy) 0.00000000 (xyy) 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 05:21:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:21:29]------------------------- 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: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 1.809138170356765 1.044506409656703 6.159921149999994 b -1.809138170356761 1.044506409656703 6.159921149999994 c 0.000000000000001 -2.089012819313409 6.159921149999994 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Cl 0.74089511427907 0.74089511427907 0.74089511427907 35.453 3 Cl 0.25910488572093 0.25910488572093 0.25910488572093 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.473105362854108 0.000000000000000 0.000000000000000 b -7.236552681427052 12.534076915880451 0.000000000000000 c 0.000000000000000 0.000000000000000 18.479763450000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 1 3 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 1 4 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 1 5 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 1 6 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 1 7 Mg 0.50000000000000 0.25000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 1 9 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 10 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 1 11 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 12 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 1 13 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 1 14 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 1 15 Mg 0.50000000000000 0.75000000000000 0.00000000000000 24.305 > 1 16 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 1 17 Mg 0.16666666666667 0.08333333333333 0.33333333333333 24.305 > 1 18 Mg 0.41666666666667 0.08333333333333 0.33333333333333 24.305 > 1 19 Mg 0.66666666666667 0.08333333333333 0.33333333333333 24.305 > 1 20 Mg 0.91666666666667 0.08333333333333 0.33333333333333 24.305 > 1 21 Mg 0.16666666666667 0.33333333333333 0.33333333333333 24.305 > 1 22 Mg 0.41666666666667 0.33333333333333 0.33333333333333 24.305 > 1 23 Mg 0.66666666666667 0.33333333333333 0.33333333333333 24.305 > 1 24 Mg 0.91666666666667 0.33333333333333 0.33333333333333 24.305 > 1 25 Mg 0.16666666666667 0.58333333333333 0.33333333333333 24.305 > 1 26 Mg 0.41666666666667 0.58333333333333 0.33333333333333 24.305 > 1 27 Mg 0.66666666666667 0.58333333333333 0.33333333333333 24.305 > 1 28 Mg 0.91666666666667 0.58333333333333 0.33333333333333 24.305 > 1 29 Mg 0.16666666666667 0.83333333333333 0.33333333333333 24.305 > 1 30 Mg 0.41666666666667 0.83333333333333 0.33333333333333 24.305 > 1 31 Mg 0.66666666666667 0.83333333333333 0.33333333333333 24.305 > 1 32 Mg 0.91666666666667 0.83333333333333 0.33333333333333 24.305 > 1 33 Mg 0.08333333333333 0.16666666666667 0.66666666666667 24.305 > 1 34 Mg 0.33333333333333 0.16666666666667 0.66666666666667 24.305 > 1 35 Mg 0.58333333333333 0.16666666666667 0.66666666666667 24.305 > 1 36 Mg 0.83333333333333 0.16666666666667 0.66666666666667 24.305 > 1 37 Mg 0.08333333333333 0.41666666666667 0.66666666666667 24.305 > 1 38 Mg 0.33333333333333 0.41666666666667 0.66666666666667 24.305 > 1 39 Mg 0.58333333333333 0.41666666666667 0.66666666666667 24.305 > 1 40 Mg 0.83333333333333 0.41666666666667 0.66666666666667 24.305 > 1 41 Mg 0.08333333333333 0.66666666666667 0.66666666666667 24.305 > 1 42 Mg 0.33333333333333 0.66666666666667 0.66666666666667 24.305 > 1 43 Mg 0.58333333333333 0.66666666666667 0.66666666666667 24.305 > 1 44 Mg 0.83333333333333 0.66666666666667 0.66666666666667 24.305 > 1 45 Mg 0.08333333333333 0.91666666666667 0.66666666666667 24.305 > 1 46 Mg 0.33333333333333 0.91666666666667 0.66666666666667 24.305 > 1 47 Mg 0.58333333333333 0.91666666666667 0.66666666666667 24.305 > 1 48 Mg 0.83333333333333 0.91666666666667 0.66666666666667 24.305 > 1 49 Cl 0.16666666666667 0.08333333333333 0.07422844761240 35.453 > 49 50 Cl 0.41666666666667 0.08333333333333 0.07422844761240 35.453 > 49 51 Cl 0.66666666666667 0.08333333333333 0.07422844761240 35.453 > 49 52 Cl 0.91666666666667 0.08333333333333 0.07422844761240 35.453 > 49 53 Cl 0.16666666666667 0.33333333333333 0.07422844761240 35.453 > 49 54 Cl 0.41666666666667 0.33333333333333 0.07422844761240 35.453 > 49 55 Cl 0.66666666666667 0.33333333333333 0.07422844761240 35.453 > 49 56 Cl 0.91666666666667 0.33333333333333 0.07422844761240 35.453 > 49 57 Cl 0.16666666666667 0.58333333333333 0.07422844761240 35.453 > 49 58 Cl 0.41666666666667 0.58333333333333 0.07422844761240 35.453 > 49 59 Cl 0.66666666666667 0.58333333333333 0.07422844761240 35.453 > 49 60 Cl 0.91666666666667 0.58333333333333 0.07422844761240 35.453 > 49 61 Cl 0.16666666666667 0.83333333333333 0.07422844761240 35.453 > 49 62 Cl 0.41666666666667 0.83333333333333 0.07422844761240 35.453 > 49 63 Cl 0.66666666666667 0.83333333333333 0.07422844761240 35.453 > 49 64 Cl 0.91666666666667 0.83333333333333 0.07422844761240 35.453 > 49 65 Cl 0.00000000000000 0.00000000000000 0.25910488572093 35.453 > 65 66 Cl 0.25000000000000 0.00000000000000 0.25910488572093 35.453 > 65 67 Cl 0.50000000000000 0.00000000000000 0.25910488572093 35.453 > 65 68 Cl 0.75000000000000 0.00000000000000 0.25910488572093 35.453 > 65 69 Cl 0.00000000000000 0.25000000000000 0.25910488572093 35.453 > 65 70 Cl 0.25000000000000 0.25000000000000 0.25910488572093 35.453 > 65 71 Cl 0.50000000000000 0.25000000000000 0.25910488572093 35.453 > 65 72 Cl 0.75000000000000 0.25000000000000 0.25910488572093 35.453 > 65 73 Cl 0.00000000000000 0.50000000000000 0.25910488572093 35.453 > 65 74 Cl 0.25000000000000 0.50000000000000 0.25910488572093 35.453 > 65 75 Cl 0.50000000000000 0.50000000000000 0.25910488572093 35.453 > 65 76 Cl 0.75000000000000 0.50000000000000 0.25910488572093 35.453 > 65 77 Cl 0.00000000000000 0.75000000000000 0.25910488572093 35.453 > 65 78 Cl 0.25000000000000 0.75000000000000 0.25910488572093 35.453 > 65 79 Cl 0.50000000000000 0.75000000000000 0.25910488572093 35.453 > 65 80 Cl 0.75000000000000 0.75000000000000 0.25910488572093 35.453 > 65 81 Cl 0.08333333333333 0.16666666666667 0.40756178094574 35.453 > 49 82 Cl 0.33333333333333 0.16666666666667 0.40756178094574 35.453 > 49 83 Cl 0.58333333333333 0.16666666666667 0.40756178094574 35.453 > 49 84 Cl 0.83333333333333 0.16666666666667 0.40756178094574 35.453 > 49 85 Cl 0.08333333333333 0.41666666666667 0.40756178094574 35.453 > 49 86 Cl 0.33333333333333 0.41666666666667 0.40756178094574 35.453 > 49 87 Cl 0.58333333333333 0.41666666666667 0.40756178094574 35.453 > 49 88 Cl 0.83333333333333 0.41666666666667 0.40756178094574 35.453 > 49 89 Cl 0.08333333333333 0.66666666666667 0.40756178094574 35.453 > 49 90 Cl 0.33333333333333 0.66666666666667 0.40756178094574 35.453 > 49 91 Cl 0.58333333333333 0.66666666666667 0.40756178094574 35.453 > 49 92 Cl 0.83333333333333 0.66666666666667 0.40756178094574 35.453 > 49 93 Cl 0.08333333333333 0.91666666666667 0.40756178094574 35.453 > 49 94 Cl 0.33333333333333 0.91666666666667 0.40756178094574 35.453 > 49 95 Cl 0.58333333333333 0.91666666666667 0.40756178094574 35.453 > 49 96 Cl 0.83333333333333 0.91666666666667 0.40756178094574 35.453 > 49 97 Cl 0.16666666666667 0.08333333333333 0.59243821905426 35.453 > 65 98 Cl 0.41666666666667 0.08333333333333 0.59243821905426 35.453 > 65 99 Cl 0.66666666666667 0.08333333333333 0.59243821905426 35.453 > 65 100 Cl 0.91666666666667 0.08333333333333 0.59243821905426 35.453 > 65 101 Cl 0.16666666666667 0.33333333333333 0.59243821905426 35.453 > 65 102 Cl 0.41666666666667 0.33333333333333 0.59243821905426 35.453 > 65 103 Cl 0.66666666666667 0.33333333333333 0.59243821905426 35.453 > 65 104 Cl 0.91666666666667 0.33333333333333 0.59243821905426 35.453 > 65 105 Cl 0.16666666666667 0.58333333333333 0.59243821905426 35.453 > 65 106 Cl 0.41666666666667 0.58333333333333 0.59243821905426 35.453 > 65 107 Cl 0.66666666666667 0.58333333333333 0.59243821905426 35.453 > 65 108 Cl 0.91666666666667 0.58333333333333 0.59243821905426 35.453 > 65 109 Cl 0.16666666666667 0.83333333333333 0.59243821905426 35.453 > 65 110 Cl 0.41666666666667 0.83333333333333 0.59243821905426 35.453 > 65 111 Cl 0.66666666666667 0.83333333333333 0.59243821905426 35.453 > 65 112 Cl 0.91666666666667 0.83333333333333 0.59243821905426 35.453 > 65 113 Cl 0.00000000000000 0.00000000000000 0.74089511427907 35.453 > 49 114 Cl 0.25000000000000 0.00000000000000 0.74089511427907 35.453 > 49 115 Cl 0.50000000000000 0.00000000000000 0.74089511427907 35.453 > 49 116 Cl 0.75000000000000 0.00000000000000 0.74089511427907 35.453 > 49 117 Cl 0.00000000000000 0.25000000000000 0.74089511427907 35.453 > 49 118 Cl 0.25000000000000 0.25000000000000 0.74089511427907 35.453 > 49 119 Cl 0.50000000000000 0.25000000000000 0.74089511427907 35.453 > 49 120 Cl 0.75000000000000 0.25000000000000 0.74089511427907 35.453 > 49 121 Cl 0.00000000000000 0.50000000000000 0.74089511427907 35.453 > 49 122 Cl 0.25000000000000 0.50000000000000 0.74089511427907 35.453 > 49 123 Cl 0.50000000000000 0.50000000000000 0.74089511427907 35.453 > 49 124 Cl 0.75000000000000 0.50000000000000 0.74089511427907 35.453 > 49 125 Cl 0.00000000000000 0.75000000000000 0.74089511427907 35.453 > 49 126 Cl 0.25000000000000 0.75000000000000 0.74089511427907 35.453 > 49 127 Cl 0.50000000000000 0.75000000000000 0.74089511427907 35.453 > 49 128 Cl 0.75000000000000 0.75000000000000 0.74089511427907 35.453 > 49 129 Cl 0.08333333333333 0.16666666666667 0.92577155238760 35.453 > 65 130 Cl 0.33333333333333 0.16666666666667 0.92577155238760 35.453 > 65 131 Cl 0.58333333333333 0.16666666666667 0.92577155238760 35.453 > 65 132 Cl 0.83333333333333 0.16666666666667 0.92577155238760 35.453 > 65 133 Cl 0.08333333333333 0.41666666666667 0.92577155238760 35.453 > 65 134 Cl 0.33333333333333 0.41666666666667 0.92577155238760 35.453 > 65 135 Cl 0.58333333333333 0.41666666666667 0.92577155238760 35.453 > 65 136 Cl 0.83333333333333 0.41666666666667 0.92577155238760 35.453 > 65 137 Cl 0.08333333333333 0.66666666666667 0.92577155238760 35.453 > 65 138 Cl 0.33333333333333 0.66666666666667 0.92577155238760 35.453 > 65 139 Cl 0.58333333333333 0.66666666666667 0.92577155238760 35.453 > 65 140 Cl 0.83333333333333 0.66666666666667 0.92577155238760 35.453 > 65 141 Cl 0.08333333333333 0.91666666666667 0.92577155238760 35.453 > 65 142 Cl 0.33333333333333 0.91666666666667 0.92577155238760 35.453 > 65 143 Cl 0.58333333333333 0.91666666666667 0.92577155238760 35.453 > 65 144 Cl 0.83333333333333 0.91666666666667 0.92577155238760 35.453 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9266641 -0.0000000 0.0000000 0.0000000 2.9266641 0.0000000 0.0000000 0.0000000 2.5569441 -------------------------- Born effective charges -------------------------- 1 Mg 2.2640757 -0.0000000 0.0000000 0.0000000 2.2640757 0.0000000 0.0000000 0.0000000 1.4061117 2 Cl -1.1320379 0.0000000 0.0000000 -0.0000000 -1.1320379 0.0000000 0.0000000 0.0000000 -0.7030558 3 Cl -1.1320379 0.0000000 0.0000000 -0.0000000 -1.1320379 0.0000000 0.0000000 0.0000000 -0.7030558 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyy) 0.00000000 (xyy) 0.00000000 (xyy) 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 ... [ 16 16 16 ] 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: 1.01, Number of G-points: 313, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/417) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 417 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 4.645 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 7.532 ( 0.000 0.000 0.000) 0.000 7.532 ( 0.000 0.000 0.000) 0.000 10.619 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/417) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.207 ( 11.536 6.661 4.509) 14.064 0.640 ( 27.523 15.890 0.739) 31.789 1.071 ( 45.814 26.451 -0.076) 52.901 4.655 ( 0.789 0.456 -0.057) 0.913 4.783 ( 11.189 6.460 1.471) 13.003 6.930 ( -1.298 -0.750 -0.165) 1.508 7.539 ( 0.461 0.266 0.852) 1.004 10.358 ( 4.018 2.320 -67.902) 68.061 10.910 ( -14.496 -8.369 40.954) 44.243 ======================= Grid point 2 (3/417) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 18.149 10.478 3.261) 21.208 1.269 ( 26.753 15.446 0.724) 30.900 2.094 ( 42.781 24.699 -0.272) 49.400 4.676 ( 0.872 0.504 -0.083) 1.011 5.132 ( 17.619 10.172 2.197) 20.463 6.887 ( -2.260 -1.305 -0.326) 2.630 7.558 ( 0.787 0.454 1.117) 1.440 10.066 ( -20.332 -11.739 -1.178) 23.507 10.724 ( -4.107 -2.371 -12.704) 13.560 ======================= Grid point 3 (4/417) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 21.756 12.561 1.995) 25.200 1.872 ( 25.257 14.582 0.704) 29.173 3.026 ( 37.922 21.894 -0.392) 43.790 4.687 ( -0.073 -0.042 -0.116) 0.144 5.566 ( 18.655 10.770 2.106) 21.644 6.829 ( -2.516 -1.453 -0.440) 2.939 7.582 ( 1.047 0.604 0.703) 1.398 9.448 ( -32.936 -19.016 9.814) 39.277 10.634 ( 0.382 0.221 -19.611) 19.616 ======================= Grid point 4 (5/417) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 23.245 13.421 0.696) 26.850 2.430 ( 22.850 13.192 0.665) 26.393 3.825 ( 31.308 18.076 -0.338) 36.153 4.666 ( -1.787 -1.032 -0.230) 2.076 5.970 ( 15.122 8.731 1.666) 17.541 6.776 ( -1.778 -1.027 -0.384) 2.089 7.611 ( 1.370 0.791 0.021) 1.582 8.686 ( -34.237 -19.767 7.064) 40.159 10.587 ( 0.336 0.194 -15.040) 15.045 ======================= Grid point 5 (6/417) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 23.154 13.368 -0.439) 26.740 2.921 ( 19.473 11.243 0.600) 22.493 4.454 ( 23.165 13.374 -0.122) 26.749 4.602 ( -3.582 -2.068 -0.408) 4.156 6.231 ( 5.681 3.280 1.420) 6.711 6.751 ( -0.244 -0.141 0.061) 0.288 7.645 ( 1.662 0.960 -0.442) 1.969 7.995 ( -25.354 -14.638 3.372) 29.470 10.543 ( -0.446 -0.258 -10.431) 10.444 ======================= Grid point 6 (7/417) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( 20.688 11.944 -1.144) 23.916 3.324 ( 15.158 8.751 0.512) 17.510 4.503 ( -4.731 -2.731 -0.526) 5.488 4.891 ( 14.963 8.639 0.219) 17.279 6.177 ( -10.810 -6.241 1.326) 12.553 6.777 ( 2.532 1.462 0.695) 3.005 7.617 ( -7.963 -4.598 0.647) 9.218 7.682 ( 1.614 0.932 -0.512) 1.932 10.497 ( -0.955 -0.551 -6.702) 6.792 ======================= Grid point 7 (8/417) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.015 ( 13.500 7.794 -1.064) 15.625 3.612 ( 9.374 5.412 0.364) 10.830 4.393 ( -4.257 -2.458 -0.435) 4.935 5.168 ( 9.620 5.554 0.540) 11.121 5.844 ( -15.479 -8.937 0.630) 17.885 6.850 ( 2.860 1.651 0.621) 3.361 7.553 ( 0.183 0.106 -0.127) 0.246 7.712 ( 1.016 0.587 -0.308) 1.213 10.459 ( -0.777 -0.448 -3.358) 3.476 ======================= Grid point 8 (9/417) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 554 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.178 ( 0.000 0.000 0.000) 0.000 3.729 ( 0.000 0.000 0.000) 0.000 4.335 ( 0.000 0.000 0.000) 0.000 5.320 ( -0.000 -0.000 0.000) 0.000 5.609 ( 0.000 0.000 0.000) 0.000 6.888 ( 0.000 0.000 -0.000) 0.000 7.562 ( 0.000 0.000 0.000) 0.000 7.724 ( 0.000 0.000 0.000) 0.000 10.443 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/417) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( -0.000 11.792 7.181) 13.806 0.639 ( -0.000 31.747 0.544) 31.752 1.075 ( -0.000 52.881 0.660) 52.885 4.655 ( 0.000 0.893 -0.094) 0.898 4.771 ( 0.000 12.390 -0.730) 12.411 6.929 ( 0.000 -1.493 -0.317) 1.526 7.531 ( 0.000 0.216 -0.807) 0.835 10.006 ( 0.000 19.615 -86.546) 88.741 11.144 ( -0.000 -19.891 41.116) 45.674 ======================= Grid point 19 (11/417) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 9.325 14.969 5.071) 18.351 1.124 ( 16.643 28.399 0.878) 32.928 1.818 ( 24.490 43.039 0.196) 49.519 4.707 ( 1.660 3.272 -0.445) 3.696 4.979 ( 9.677 13.250 0.831) 16.428 6.899 ( -1.196 -2.044 -0.459) 2.412 7.543 ( 1.120 0.018 0.065) 1.122 9.979 ( 6.789 -7.605 -35.231) 36.677 10.896 ( -17.373 -8.372 12.177) 22.808 ======================= Grid point 20 (12/417) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 16.233 16.030 3.111) 23.025 1.714 ( 18.578 26.893 0.931) 32.700 2.682 ( 30.572 32.433 -0.199) 44.571 4.753 ( -1.869 6.494 -0.516) 6.777 5.340 ( 17.193 9.268 1.717) 19.608 6.848 ( -1.925 -2.219 -0.567) 2.992 7.565 ( 1.244 -0.118 0.576) 1.376 9.724 ( -14.151 -21.592 0.300) 25.818 10.602 ( -8.600 -0.530 -13.614) 16.112 ======================= Grid point 21 (13/417) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 19.856 15.952 1.399) 25.509 2.292 ( 17.083 25.915 0.804) 31.049 3.490 ( 29.963 23.823 -0.374) 38.281 4.764 ( -4.896 7.530 -0.426) 8.992 5.728 ( 18.651 3.636 1.504) 19.061 6.792 ( -1.796 -1.848 -0.550) 2.635 7.588 ( 1.391 -0.173 0.387) 1.454 9.117 ( -30.828 -19.388 7.977) 37.281 10.486 ( 1.122 -2.313 -16.995) 17.188 ======================= Grid point 22 (14/417) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 21.472 15.231 -0.052) 26.325 2.817 ( 14.181 24.455 0.611) 28.275 4.171 ( 25.495 16.121 -0.367) 30.166 4.729 ( -7.564 7.266 -0.366) 10.495 6.033 ( 15.216 -3.839 1.099) 15.731 6.753 ( -0.684 -0.979 -0.250) 1.220 7.609 ( 1.403 -0.979 0.121) 1.715 8.426 ( -32.452 -9.569 5.215) 34.233 10.441 ( 3.333 -5.325 -12.177) 13.702 ======================= Grid point 23 (15/417) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 21.162 13.735 -1.062) 25.251 3.266 ( 10.327 22.395 0.435) 24.665 4.613 ( -0.952 4.581 -0.664) 4.726 4.714 ( 10.399 10.937 0.127) 15.092 6.139 ( 4.536 -12.169 0.966) 13.023 6.751 ( 1.136 -0.199 0.399) 1.221 7.596 ( -0.592 -4.697 0.316) 4.745 7.942 ( -20.140 5.904 1.609) 21.049 10.405 ( 3.622 -7.216 -7.729) 11.177 ======================= Grid point 24 (16/417) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( 17.432 10.572 -1.391) 20.435 3.616 ( 5.426 19.782 0.328) 20.515 4.517 ( -9.086 4.018 -0.489) 9.947 5.030 ( 12.028 5.034 0.308) 13.043 5.955 ( -8.743 -14.097 0.650) 16.601 6.792 ( 3.624 -0.709 0.755) 3.769 7.536 ( 0.017 -2.912 0.068) 2.912 7.824 ( -7.400 10.790 0.019) 13.084 10.373 ( 3.936 -8.041 -4.105) 9.849 ======================= Grid point 25 (17/417) ======================= q-point: ( 0.50 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.129 ( 7.584 4.312 -0.769) 8.758 3.831 ( -2.127 15.865 0.215) 16.008 4.416 ( -6.429 4.549 -0.330) 7.883 5.231 ( 8.021 -0.343 0.180) 8.031 5.672 ( -8.649 -6.360 -0.002) 10.736 6.842 ( 3.170 -2.675 0.407) 4.168 7.536 ( 1.769 -1.966 -0.064) 2.646 7.823 ( -5.367 9.737 -0.052) 11.119 10.359 ( 4.764 -8.011 -0.794) 9.354 ======================= Grid point 26 (18/417) ======================= q-point: (-0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.135 ( -6.994 -4.146 0.403) 8.140 3.829 ( -12.842 9.707 -0.163) 16.099 4.418 ( -0.503 7.932 0.119) 7.949 5.225 ( -3.812 -7.323 -1.026) 8.319 5.672 ( 9.546 4.368 0.043) 10.498 6.839 ( 0.431 -4.228 -0.234) 4.257 7.537 ( 0.878 -2.486 0.134) 2.640 7.824 ( -5.655 9.453 0.065) 11.015 10.375 ( 5.772 -7.520 2.374) 9.773 ======================= Grid point 27 (19/417) ======================= q-point: (-0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( -17.736 -9.815 0.888) 20.290 3.612 ( -19.904 5.197 -0.496) 20.577 4.522 ( 1.138 9.907 0.476) 9.984 5.025 ( -10.039 -7.896 -0.773) 12.796 5.948 ( 16.125 0.642 -0.778) 16.156 6.786 ( -1.275 -3.457 -0.588) 3.732 7.536 ( 2.316 -1.556 0.120) 2.792 7.824 ( -5.627 11.407 0.060) 12.719 10.421 ( 6.328 -6.960 5.276) 10.785 ======================= Grid point 28 (20/417) ======================= q-point: (-0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( -22.672 -11.622 0.554) 25.483 3.260 ( -24.581 2.258 -0.631) 24.693 4.619 ( -3.598 3.174 0.590) 4.834 4.712 ( -14.371 -3.503 -0.291) 14.795 6.128 ( 8.116 -9.793 -1.204) 12.775 6.747 ( -0.171 -0.875 -0.307) 0.943 7.594 ( 4.524 -1.914 -0.040) 4.912 7.927 ( 3.709 19.467 -1.205) 19.853 10.486 ( 6.150 -6.395 7.950) 11.913 ======================= Grid point 29 (21/417) ======================= q-point: (-0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( -24.375 -11.191 -0.165) 26.822 2.811 ( -28.303 -0.059 -0.620) 28.309 4.174 ( -26.672 -13.909 0.247) 30.081 4.732 ( -2.513 10.204 0.276) 10.513 6.020 ( -4.468 -14.938 -1.350) 15.650 6.755 ( 1.384 0.199 0.166) 1.408 7.609 ( 0.175 -1.967 0.082) 1.977 8.378 ( 22.690 22.780 -4.182) 32.423 10.558 ( 5.437 -5.517 10.531) 13.073 ======================= Grid point 30 (22/417) ======================= q-point: (-0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -24.407 -9.387 -0.904) 26.166 2.285 ( -31.050 -1.841 -0.513) 31.108 3.494 ( -35.620 -14.046 0.357) 38.291 4.768 ( -4.107 8.168 0.204) 9.145 5.712 ( -12.765 -14.127 -1.560) 19.104 6.796 ( 2.575 0.640 0.272) 2.668 7.584 ( -0.738 -1.385 -0.276) 1.594 9.044 ( 30.645 18.173 -6.556) 36.227 10.636 ( 4.612 -3.794 12.367) 13.733 ======================= Grid point 31 (23/417) ======================= q-point: (-0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -22.894 -6.003 -1.181) 23.697 1.708 ( -32.674 -2.598 -0.338) 32.779 2.684 ( -43.435 -10.422 0.258) 44.669 4.757 ( -4.720 5.050 0.201) 6.915 5.324 ( -16.843 -9.574 -1.400) 19.425 6.852 ( 2.907 0.542 0.166) 2.961 7.559 ( -0.694 -0.788 -0.519) 1.172 9.693 ( 29.783 9.125 -5.535) 31.637 10.727 ( 4.097 -0.970 10.230) 11.063 ======================= Grid point 32 (24/417) ======================= q-point: (-0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( -18.910 0.000 0.000) 18.910 1.120 ( -32.995 0.000 0.000) 32.995 1.817 ( -49.616 0.000 0.000) 49.616 4.710 ( -3.672 0.000 0.000) 3.672 4.974 ( -16.318 0.000 0.000) 16.318 6.902 ( 2.376 -0.000 -0.000) 2.376 7.543 ( -0.557 0.000 0.000) 0.557 10.190 ( 23.241 -0.000 -0.000) 23.241 10.810 ( 3.168 -0.000 -0.000) 3.168 ======================= Grid point 35 (25/417) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( -0.000 19.622 4.368) 20.102 1.270 ( -0.000 30.858 0.807) 30.868 2.103 ( -0.000 49.393 0.457) 49.395 4.673 ( 0.000 0.909 -0.316) 0.963 5.099 ( 0.000 20.077 -0.753) 20.091 6.885 ( 0.000 -2.567 -0.567) 2.629 7.536 ( 0.000 1.021 -0.911) 1.368 9.700 ( 0.000 -11.539 -28.013) 30.297 11.007 ( -0.000 -9.700 8.203) 12.703 ======================= Grid point 36 (26/417) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 6.578 21.334 3.182) 22.551 1.714 ( 14.254 29.342 0.910) 32.633 2.688 ( 12.271 42.841 0.114) 44.564 4.753 ( 6.663 1.585 -0.547) 6.870 5.310 ( 1.876 18.690 0.121) 18.784 6.847 ( -1.004 -2.710 -0.646) 2.961 7.552 ( 0.619 1.027 -0.189) 1.214 9.515 ( 4.130 -23.346 -10.937) 26.110 10.805 ( -14.272 -3.501 -2.106) 14.845 ======================= Grid point 37 (27/417) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 12.447 20.652 1.791) 24.179 2.291 ( 17.170 29.169 0.881) 33.859 3.335 ( 18.367 32.394 -0.312) 37.240 4.883 ( 3.193 5.984 -0.826) 6.833 5.530 ( 7.075 9.054 0.919) 11.527 6.797 ( -1.425 -2.341 -0.634) 2.813 7.572 ( 0.669 0.665 0.461) 1.050 9.241 ( -6.119 -26.757 2.008) 27.521 10.518 ( -12.660 0.174 -10.580) 16.500 ======================= Grid point 38 (28/417) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 16.319 19.011 0.371) 25.058 2.865 ( 14.317 29.929 0.716) 33.185 3.942 ( 20.444 21.376 -0.595) 29.584 4.953 ( -4.901 10.984 -0.712) 12.048 5.728 ( 12.099 -4.078 0.918) 12.801 6.754 ( -0.936 -1.484 -0.433) 1.808 7.588 ( 0.452 -0.265 0.645) 0.830 8.804 ( -19.218 -16.171 5.330) 25.675 10.325 ( -3.463 -3.910 -11.434) 12.570 ======================= Grid point 39 (29/417) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 18.221 16.979 -0.740) 24.917 3.374 ( 9.456 29.996 0.492) 31.455 4.443 ( 18.199 11.177 -0.700) 21.368 4.931 ( -10.524 12.573 -0.266) 16.399 5.854 ( 11.627 -13.461 0.692) 17.801 6.736 ( 0.193 -0.688 0.010) 0.715 7.572 ( -0.969 -3.169 0.682) 3.384 8.372 ( -21.127 0.532 3.279) 21.386 10.222 ( 2.534 -9.415 -8.137) 12.699 ======================= Grid point 40 (30/417) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( 17.491 14.124 -1.324) 22.520 3.787 ( 4.185 28.647 0.275) 28.952 4.713 ( -0.854 5.114 -0.866) 5.257 4.919 ( 1.812 9.026 0.596) 9.225 5.849 ( 3.899 -14.927 0.361) 15.432 6.742 ( 1.281 -1.191 0.510) 1.822 7.505 ( -1.158 -4.834 0.379) 4.985 8.143 ( -14.116 11.834 1.114) 18.454 10.161 ( 5.603 -12.797 -4.632) 14.718 ======================= Grid point 41 (31/417) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.018 ( 12.008 9.252 -1.181) 15.205 4.085 ( -1.680 26.008 0.160) 26.063 4.624 ( -10.767 6.095 -0.355) 12.377 5.082 ( 7.972 -0.686 0.565) 8.021 5.721 ( -3.981 -7.351 -0.235) 8.363 6.756 ( 2.683 -3.403 0.555) 4.369 7.469 ( 2.008 -4.260 -0.010) 4.710 8.079 ( -9.693 13.981 0.247) 17.014 10.130 ( 7.690 -14.090 -1.520) 16.124 ======================= Grid point 42 (32/417) ======================= q-point: (-0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.182 ( -0.175 1.500 -0.292) 1.538 4.214 ( -12.452 21.252 0.113) 24.632 4.543 ( -4.270 7.796 -0.193) 8.891 5.142 ( 3.209 -7.180 -0.714) 7.897 5.640 ( -0.902 2.358 0.099) 2.526 6.762 ( 2.611 -5.118 0.125) 5.747 7.470 ( 2.737 -4.562 0.046) 5.321 8.066 ( -8.229 14.008 -0.095) 16.246 10.138 ( 9.454 -13.972 1.293) 16.919 ======================= Grid point 43 (33/417) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( -13.405 -5.611 0.442) 14.539 4.080 ( -21.919 14.457 -0.300) 26.259 4.631 ( 0.461 12.604 0.305) 12.616 5.060 ( -3.086 -7.655 -1.506) 8.390 5.726 ( 7.636 -0.025 0.192) 7.638 6.747 ( 1.244 -4.023 -0.295) 4.221 7.471 ( 2.632 -3.940 0.200) 4.742 8.072 ( -7.368 14.761 -0.340) 16.501 10.186 ( 10.662 -13.006 3.670) 17.213 ======================= Grid point 44 (34/417) ======================= q-point: (-0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( -21.010 -8.279 0.438) 22.586 3.778 ( -27.004 10.642 -0.569) 29.031 4.729 ( -4.031 3.338 0.604) 5.268 4.904 ( -7.748 3.226 -0.816) 8.433 5.840 ( 10.231 -10.625 -0.459) 14.757 6.733 ( 0.513 -1.367 -0.300) 1.491 7.502 ( 4.362 -1.671 0.087) 4.672 8.122 ( -3.908 16.951 -0.823) 17.415 10.268 ( 10.975 -11.275 5.374) 16.627 ======================= Grid point 45 (35/417) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( -24.339 -7.521 0.090) 25.475 3.363 ( -30.753 6.823 -0.545) 31.506 4.452 ( -18.845 -9.888 0.163) 21.282 4.936 ( -5.242 15.647 0.192) 16.503 5.838 ( 5.547 -16.650 -0.729) 17.565 6.736 ( 0.850 -0.275 -0.015) 0.893 7.565 ( 3.238 -1.024 -0.025) 3.396 8.318 ( 7.897 17.952 -1.924) 19.706 10.374 ( 10.401 -8.430 6.116) 14.719 ======================= Grid point 46 (36/417) ======================= q-point: (-0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( -25.547 -4.655 -0.200) 25.968 2.854 ( -33.205 2.738 -0.312) 33.319 3.951 ( -28.828 -6.974 0.178) 29.660 4.963 ( -6.972 9.997 0.209) 12.190 5.710 ( -2.816 -12.091 -0.679) 12.433 6.759 ( 1.994 0.083 0.097) 1.998 7.580 ( 0.044 -0.781 -0.038) 0.784 8.724 ( 21.588 11.362 -2.417) 24.515 10.499 ( 9.170 -4.277 5.000) 11.286 ======================= Grid point 47 (37/417) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -25.259 0.000 0.000) 25.259 2.282 ( -34.050 0.000 0.000) 34.050 3.339 ( -37.398 0.000 0.000) 37.398 4.892 ( -6.751 0.000 0.000) 6.751 5.519 ( -11.545 0.000 0.000) 11.545 6.803 ( 2.861 -0.000 -0.000) 2.861 7.567 ( -0.775 0.000 0.000) 0.775 9.221 ( 28.715 -0.000 -0.000) 28.715 10.632 ( 7.320 -0.000 -0.000) 7.320 ======================= Grid point 52 (38/417) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -0.000 24.172 2.233) 24.275 1.872 ( -0.000 28.808 0.741) 28.818 3.036 ( 0.000 43.607 0.148) 43.607 4.680 ( 0.000 -0.044 -0.477) 0.479 5.522 ( 0.000 21.683 -0.454) 21.687 6.825 ( 0.000 -2.773 -0.673) 2.854 7.563 ( 0.000 2.149 -0.388) 2.184 9.182 ( 0.000 -27.726 -6.808) 28.550 10.890 ( 0.000 -3.678 -2.732) 4.581 ======================= Grid point 53 (39/417) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 4.411 24.603 1.265) 25.027 2.287 ( 14.133 27.198 0.610) 30.657 3.497 ( 5.288 37.654 -0.143) 38.024 4.762 ( 9.164 -0.365 -0.554) 9.188 5.685 ( -4.570 17.905 -0.067) 18.480 6.790 ( -0.760 -2.330 -0.617) 2.527 7.583 ( -0.198 2.032 0.212) 2.052 8.924 ( 5.147 -30.780 -0.916) 31.221 10.737 ( -12.246 -0.853 -5.459) 13.435 ======================= Grid point 54 (40/417) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 8.793 23.287 0.271) 24.894 2.858 ( 19.426 26.733 0.539) 33.050 3.943 ( 7.972 28.282 -0.572) 29.390 4.954 ( 11.784 1.440 -0.735) 11.895 5.709 ( -7.585 7.962 0.486) 11.007 6.753 ( -0.915 -1.473 -0.435) 1.788 7.594 ( -0.587 0.675 0.789) 1.193 8.725 ( 3.583 -25.288 2.589) 25.671 10.459 ( -15.591 -0.137 -7.160) 17.157 ======================= Grid point 55 (41/417) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 12.359 21.014 -0.599) 24.386 3.457 ( 17.046 28.237 0.583) 32.989 4.320 ( 9.732 16.814 -0.990) 19.453 5.155 ( 4.520 8.459 -0.821) 9.626 5.611 ( -3.049 -6.875 1.015) 7.589 6.730 ( -0.377 -0.651 -0.139) 0.765 7.570 ( -1.756 -2.513 0.943) 3.208 8.562 ( -2.683 -10.630 3.252) 11.435 10.181 ( -10.690 -4.323 -6.861) 13.418 ======================= Grid point 56 (42/417) ======================= q-point: ( 0.44 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( 14.136 18.049 -1.148) 22.954 3.986 ( 9.413 30.336 0.589) 31.769 4.605 ( 10.670 5.943 -1.101) 12.263 5.191 ( -13.150 11.960 0.169) 17.777 5.565 ( 10.974 -13.967 0.483) 17.769 6.722 ( 0.027 -0.964 0.176) 0.980 7.488 ( -2.814 -5.589 0.661) 6.292 8.451 ( -7.645 4.565 2.213) 9.175 9.970 ( -2.367 -10.993 -4.910) 12.270 ======================= Grid point 57 (43/417) ======================= q-point: ( 0.50 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( 12.560 13.842 -1.250) 18.733 4.369 ( 0.815 27.764 0.158) 27.776 4.793 ( 3.943 4.421 -0.688) 5.964 5.036 ( -8.141 0.081 1.245) 8.236 5.645 ( 6.229 -3.162 -0.374) 6.996 6.702 ( -0.135 -3.286 0.346) 3.307 7.397 ( -0.284 -6.351 0.169) 6.360 8.396 ( -9.528 12.396 0.991) 15.666 9.847 ( 4.947 -15.901 -2.311) 16.813 ======================= Grid point 58 (44/417) ======================= q-point: ( 0.56 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.179 ( 5.057 7.395 -0.772) 8.992 4.585 ( -1.763 19.391 -0.267) 19.473 4.746 ( -13.081 7.999 0.261) 15.335 5.020 ( 3.856 -3.150 0.233) 4.984 5.695 ( -0.516 3.867 -0.341) 3.917 6.666 ( 1.669 -5.752 0.248) 5.994 7.360 ( 3.113 -6.574 -0.010) 7.274 8.369 ( -9.593 14.737 0.092) 17.584 9.806 ( 9.947 -17.505 0.198) 20.135 ======================= Grid point 59 (45/417) ======================= q-point: (-0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.192 ( -7.788 -0.149 -0.036) 7.789 4.591 ( -16.968 12.233 0.105) 20.918 4.741 ( 1.107 14.299 -0.029) 14.342 4.997 ( -1.140 -5.607 -1.151) 5.837 5.706 ( -2.374 2.668 0.259) 3.581 6.661 ( 3.659 -4.338 -0.009) 5.674 7.362 ( 4.260 -5.960 0.100) 7.326 8.358 ( -8.625 14.897 -0.484) 17.221 9.840 ( 12.930 -16.271 2.135) 20.892 ======================= Grid point 60 (46/417) ======================= q-point: (-0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.938 ( -17.916 -3.935 0.209) 18.344 4.360 ( -25.225 12.980 -0.307) 28.370 4.810 ( -5.228 -2.332 0.222) 5.729 4.996 ( 5.116 8.669 -0.968) 10.112 5.655 ( -1.191 -6.935 0.170) 7.039 6.694 ( 2.711 -1.158 -0.136) 2.951 7.396 ( 5.292 -3.218 0.151) 6.196 8.365 ( -6.615 13.460 -0.773) 15.017 9.940 ( 14.203 -12.567 3.061) 19.210 ======================= Grid point 61 (47/417) ======================= q-point: (-0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.541 ( -22.971 -3.275 0.097) 23.203 3.970 ( -30.910 6.945 -0.330) 31.682 4.626 ( -10.439 -5.687 0.064) 11.888 5.187 ( -2.125 18.085 0.015) 18.210 5.553 ( 5.231 -16.852 -0.218) 17.646 6.718 ( 1.028 -0.224 -0.055) 1.054 7.478 ( 5.732 -0.694 0.030) 5.774 8.402 ( -1.421 9.106 -0.758) 9.247 10.097 ( 13.877 -6.638 2.525) 15.589 ======================= Grid point 62 (48/417) ======================= q-point: (-0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( -25.114 0.000 0.000) 25.114 3.447 ( -33.019 0.000 0.000) 33.019 4.338 ( -19.700 0.000 0.000) 19.700 5.169 ( -9.392 0.000 0.000) 9.392 5.592 ( 7.673 -0.000 -0.000) 7.673 6.733 ( 1.078 -0.000 -0.000) 1.078 7.554 ( 2.963 -0.000 -0.000) 2.963 8.510 ( 9.220 -0.000 -0.000) 9.220 10.296 ( 12.151 -0.000 -0.000) 12.151 ======================= Grid point 69 (49/417) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -0.000 26.051 0.344) 26.053 2.420 ( -0.000 25.578 0.281) 25.579 3.829 ( 0.000 35.608 -0.162) 35.608 4.662 ( 0.000 -1.563 -0.363) 1.605 5.919 ( 0.000 17.523 -0.329) 17.526 6.774 ( 0.000 -1.805 -0.485) 1.869 7.613 ( -0.000 2.749 0.090) 2.750 8.548 ( -0.000 -32.394 0.757) 32.403 10.819 ( 0.000 -1.117 -4.687) 4.818 ======================= Grid point 70 (50/417) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 2.819 25.712 -0.431) 25.870 2.798 ( 14.416 23.688 0.107) 27.729 4.169 ( 1.079 29.482 -0.390) 29.504 4.731 ( 9.964 -2.390 -0.322) 10.251 5.986 ( -9.434 11.320 -0.098) 14.736 6.753 ( -0.567 -0.989 -0.242) 1.165 7.625 ( -1.470 1.433 0.517) 2.117 8.328 ( 9.279 -27.691 1.862) 29.263 10.692 ( -11.445 -0.414 -4.710) 12.383 ======================= Grid point 71 (51/417) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 5.951 23.969 -0.957) 24.715 3.353 ( 22.064 22.544 0.173) 31.545 4.434 ( 0.536 20.869 -0.767) 20.890 4.935 ( 15.947 -2.637 -0.250) 16.165 5.831 ( -15.902 3.369 0.346) 16.258 6.735 ( -0.701 -0.255 0.031) 0.747 7.588 ( -2.624 -2.308 0.911) 3.611 8.317 ( 12.906 -16.014 1.859) 20.651 10.411 ( -17.692 -0.888 -4.535) 18.285 ======================= Grid point 72 (52/417) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( 8.839 21.061 -1.223) 22.874 3.976 ( 22.731 22.885 0.527) 32.260 4.597 ( 0.007 11.812 -1.126) 11.866 5.193 ( 16.972 -5.679 0.129) 17.898 5.559 ( -16.941 2.584 0.451) 17.143 6.721 ( -0.728 -0.563 0.188) 0.939 7.496 ( -3.899 -5.007 0.698) 6.384 8.426 ( 10.133 -4.961 1.789) 11.424 10.062 ( -17.394 -3.897 -3.955) 18.258 ======================= Grid point 73 (53/417) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.865 ( 10.019 16.928 -1.240) 19.710 4.563 ( 14.554 25.725 1.101) 29.577 4.678 ( 3.029 2.866 -1.261) 4.356 5.194 ( -6.568 -11.902 1.194) 13.646 5.523 ( 5.462 9.684 -0.549) 11.132 6.689 ( -1.501 -2.752 0.164) 3.140 7.369 ( -3.973 -6.288 0.276) 7.443 8.555 ( 4.070 4.039 1.563) 5.943 9.735 ( -10.560 -9.578 -2.834) 14.536 ======================= Grid point 74 (54/417) ======================= q-point: ( 0.56 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.160 ( 7.304 11.192 -0.955) 13.399 4.697 ( -0.723 3.977 -0.784) 4.117 4.924 ( -1.407 -6.536 1.204) 6.793 5.078 ( 0.984 22.040 0.604) 22.070 5.702 ( 4.879 6.008 -0.530) 7.758 6.611 ( -2.088 -5.881 0.089) 6.241 7.259 ( -0.444 -7.046 -0.002) 7.060 8.644 ( -3.743 11.836 0.785) 12.438 9.513 ( 1.055 -16.013 -1.045) 16.081 ======================= Grid point 75 (55/417) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.294 ( -1.477 4.204 -0.380) 4.472 4.725 ( 0.590 1.743 -0.053) 1.841 4.817 ( -0.262 -3.298 -0.204) 3.315 5.234 ( -12.485 19.721 0.373) 23.344 5.785 ( -1.001 3.043 -0.228) 3.212 6.549 ( 2.945 -5.179 0.086) 5.959 7.222 ( 3.849 -6.469 -0.023) 7.527 8.661 ( -9.391 14.256 -0.274) 17.074 9.458 ( 11.656 -16.927 0.803) 20.568 ======================= Grid point 76 (56/417) ======================= q-point: (-0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.185 ( -12.474 -0.326 0.000) 12.479 4.725 ( -3.100 3.347 0.357) 4.576 4.871 ( 4.042 -2.236 -0.926) 4.711 5.066 ( -17.878 9.645 0.135) 20.314 5.717 ( -7.437 -1.193 0.062) 7.533 6.609 ( 5.848 -0.915 0.013) 5.919 7.261 ( 6.205 -3.265 0.050) 7.011 8.610 ( -9.281 8.690 -0.509) 12.725 9.572 ( 15.864 -9.504 1.235) 18.534 ======================= Grid point 77 (57/417) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.897 ( -19.533 0.000 0.000) 19.533 4.534 ( -28.840 0.000 0.000) 28.840 4.712 ( -3.678 0.000 0.000) 3.678 5.162 ( 12.956 -0.000 -0.000) 12.956 5.537 ( -10.995 0.000 0.000) 10.995 6.685 ( 3.020 -0.000 -0.000) 3.020 7.362 ( 6.842 -0.000 -0.000) 6.842 8.517 ( -6.298 0.000 0.000) 6.298 9.805 ( 15.864 -0.000 -0.000) 15.864 ======================= Grid point 86 (58/417) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 0.000 26.111 -1.174) 26.138 2.893 ( 0.000 21.773 -0.139) 21.774 4.442 ( 0.000 25.721 -0.355) 25.723 4.611 ( 0.000 -3.511 -0.184) 3.516 6.173 ( 0.000 6.712 -0.160) 6.714 6.751 ( -0.000 -0.226 0.102) 0.248 7.666 ( -0.000 2.411 0.105) 2.413 7.965 ( -0.000 -25.090 2.101) 25.178 10.773 ( 0.000 -0.878 -3.849) 3.948 ======================= Grid point 87 (59/417) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 1.642 24.875 -1.557) 24.977 3.231 ( 14.615 19.829 -0.123) 24.634 4.618 ( 2.328 5.885 -0.584) 6.356 4.698 ( 6.218 9.090 -0.006) 11.013 6.093 ( -11.189 -1.627 0.126) 11.307 6.750 ( -0.683 0.820 0.435) 1.153 7.619 ( -3.847 -3.056 0.670) 4.958 7.927 ( 14.097 -11.675 1.006) 18.331 10.651 ( -11.215 -0.997 -3.336) 11.743 ======================= Grid point 88 (60/417) ======================= q-point: ( 0.44 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( 3.800 22.034 -1.547) 22.413 3.759 ( 23.502 18.051 0.075) 29.635 4.715 ( 2.675 4.383 -0.875) 5.209 4.893 ( 9.225 1.873 0.519) 9.427 5.831 ( -13.592 -3.477 0.137) 14.030 6.741 ( -1.613 0.575 0.536) 1.795 7.524 ( -3.855 -3.507 0.473) 5.233 8.122 ( 16.531 -5.356 0.733) 17.392 10.362 ( -18.962 -1.448 -2.792) 19.221 ======================= Grid point 89 (61/417) ======================= q-point: ( 0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.896 ( 5.967 17.531 -1.293) 18.564 4.358 ( 24.750 14.911 0.194) 28.895 4.785 ( -0.154 7.526 -0.643) 7.555 5.011 ( 7.178 -10.540 1.178) 12.806 5.647 ( -5.801 4.354 -0.381) 7.263 6.702 ( -2.713 -1.594 0.364) 3.168 7.408 ( -5.776 -3.549 0.148) 6.781 8.369 ( 15.702 -2.077 0.845) 15.861 9.974 ( -21.762 -2.756 -2.136) 22.039 ======================= Grid point 90 (62/417) ======================= q-point: ( 0.56 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.150 ( 6.550 11.427 -0.896) 13.202 4.703 ( 3.377 1.703 -0.937) 3.897 4.895 ( -1.670 -4.452 1.573) 5.008 5.090 ( 17.766 11.468 0.479) 21.151 5.700 ( 2.370 6.935 -0.519) 7.347 6.612 ( -4.105 -4.550 0.084) 6.129 7.262 ( -6.203 -4.034 -0.023) 7.399 8.623 ( 13.459 1.936 0.859) 13.625 9.567 ( -19.246 -5.457 -1.373) 20.052 ======================= Grid point 91 (63/417) ======================= q-point: ( 0.62 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.320 ( 3.372 4.588 -0.385) 5.707 4.727 ( 0.070 1.465 -0.490) 1.546 4.791 ( -1.865 -5.346 0.573) 5.691 5.521 ( 8.284 17.451 0.891) 19.338 5.762 ( 0.487 -1.627 -0.692) 1.834 6.494 ( -2.698 -4.412 -0.003) 5.172 7.145 ( -1.935 -3.499 -0.046) 3.999 8.875 ( 7.513 10.270 0.501) 12.734 9.216 ( -9.512 -12.125 -0.503) 15.419 ======================= Grid point 92 (64/417) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.335 ( -4.323 0.000 0.000) 4.323 4.745 ( -0.087 0.000 0.000) 0.087 4.768 ( 3.822 -0.000 -0.000) 3.822 5.489 ( -19.558 0.000 0.000) 19.558 5.786 ( 0.895 -0.000 -0.000) 0.895 6.495 ( 5.239 -0.000 -0.000) 5.239 7.147 ( 4.090 -0.000 -0.000) 4.090 8.857 ( -13.860 0.000 0.000) 13.860 9.234 ( 16.837 -0.000 -0.000) 16.837 ======================= Grid point 103 (65/417) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( 0.000 23.739 -1.900) 23.815 3.287 ( 0.000 17.893 -0.078) 17.893 4.517 ( 0.000 -5.770 -0.295) 5.778 4.849 ( 0.000 15.610 -0.268) 15.612 6.129 ( -0.000 -11.323 0.280) 11.326 6.781 ( -0.000 3.209 0.782) 3.303 7.637 ( -0.000 -8.675 0.831) 8.715 7.706 ( 0.000 1.519 -0.133) 1.525 10.728 ( 0.000 -1.350 -2.692) 3.012 ======================= Grid point 104 (66/417) ======================= q-point: ( 0.44 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( 0.740 20.452 -1.751) 20.540 3.587 ( 14.638 15.663 0.093) 21.439 4.527 ( 8.135 -6.788 -0.411) 10.603 4.968 ( -1.558 10.666 0.051) 10.779 5.926 ( -6.616 -13.331 0.177) 14.883 6.798 ( -2.420 3.272 0.816) 4.151 7.556 ( -2.609 -1.910 0.178) 3.239 7.832 ( 11.833 -1.062 0.021) 11.881 10.608 ( -11.115 -1.333 -2.095) 11.389 ======================= Grid point 105 (67/417) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.987 ( 2.233 14.895 -1.238) 15.112 4.071 ( 23.649 12.920 0.162) 26.948 4.632 ( 11.462 -7.432 -0.365) 13.665 4.999 ( -3.951 4.375 0.656) 5.931 5.723 ( -3.720 -5.866 -0.309) 6.953 6.763 ( -4.441 1.099 0.559) 4.609 7.482 ( -4.871 -0.885 -0.028) 4.951 8.067 ( 16.007 -1.321 0.190) 16.063 10.320 ( -19.495 -1.161 -1.415) 19.581 ======================= Grid point 106 (68/417) ======================= q-point: ( 0.56 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( 4.105 7.495 -0.598) 8.566 4.585 ( 17.709 8.942 -0.297) 19.841 4.758 ( 13.202 -8.913 0.292) 15.932 4.956 ( -1.189 2.935 0.618) 3.227 5.700 ( 2.776 1.216 -0.364) 3.052 6.673 ( -5.988 -1.044 0.198) 6.082 7.365 ( -7.524 -0.939 -0.051) 7.582 8.346 ( 17.212 -0.648 0.243) 17.226 9.926 ( -23.651 -1.006 -0.696) 23.683 ======================= Grid point 107 (69/417) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.268 ( 5.025 -0.000 -0.000) 5.025 4.738 ( 1.319 -0.000 -0.000) 1.319 4.789 ( -1.824 0.000 0.000) 1.824 5.258 ( 24.591 -0.000 -0.000) 24.591 5.770 ( 2.261 -0.000 -0.000) 2.261 6.554 ( -6.243 0.000 0.000) 6.243 7.220 ( -7.677 0.000 0.000) 7.677 8.645 ( 17.394 -0.000 -0.000) 17.394 9.507 ( -23.184 0.000 0.000) 23.184 ======================= Grid point 121 (70/417) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.965 ( 0.000 15.997 -1.501) 16.067 3.598 ( -0.000 12.684 0.273) 12.687 4.384 ( 0.000 -6.691 -0.516) 6.711 5.080 ( -0.000 8.168 0.135) 8.169 5.822 ( -0.000 -15.962 0.143) 15.963 6.867 ( -0.000 3.878 0.756) 3.951 7.569 ( 0.000 -0.452 -0.032) 0.453 7.726 ( 0.000 0.654 -0.201) 0.684 10.687 ( 0.000 -1.164 -1.465) 1.871 ======================= Grid point 122 (71/417) ======================= q-point: ( 0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.086 ( 0.176 8.735 -0.807) 8.774 3.836 ( 14.773 7.881 0.236) 16.745 4.392 ( 7.614 -5.056 -0.347) 9.147 5.114 ( -3.616 3.928 0.299) 5.347 5.679 ( -0.700 -8.364 -0.124) 8.394 6.861 ( -4.114 1.854 0.404) 4.531 7.545 ( -2.633 0.132 -0.073) 2.638 7.826 ( 10.382 -0.015 -0.060) 10.382 10.577 ( -11.038 -0.642 -0.744) 11.081 ======================= Grid point 123 (72/417) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.142 ( 1.587 -0.000 -0.000) 1.587 4.229 ( 24.677 -0.000 -0.000) 24.677 4.523 ( 9.946 -0.000 -0.000) 9.946 5.044 ( -5.810 0.000 0.000) 5.810 5.654 ( 1.880 -0.000 -0.000) 1.880 6.779 ( -6.065 0.000 0.000) 6.065 7.476 ( -5.445 0.000 0.000) 5.445 8.055 ( 15.582 -0.000 -0.000) 15.582 10.303 ( -19.610 0.000 0.000) 19.610 ======================= Grid point 140 (73/417) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 586 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.130 ( -0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 -0.000) 0.000 4.296 ( -0.000 0.000 0.000) 0.000 5.174 ( -0.000 -0.000 0.000) 0.000 5.632 ( -0.000 0.000 0.000) 0.000 6.913 ( -0.000 0.000 0.000) 0.000 7.569 ( -0.000 0.000 0.000) 0.000 7.731 ( -0.000 0.000 0.000) 0.000 10.669 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 280 (74/417) ======================= q-point: ( 0.06 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.085 ( -0.000 0.000 8.265) 8.265 0.085 ( -0.000 0.000 8.265) 8.265 0.165 ( -0.000 0.000 16.051) 16.051 4.645 ( 0.000 -0.000 -0.118) 0.118 4.645 ( 0.000 -0.000 -0.118) 0.118 6.943 ( 0.000 -0.000 -0.464) 0.464 7.532 ( 0.000 0.000 0.012) 0.012 7.532 ( -0.000 -0.000 0.012) 0.012 11.824 ( 0.000 -0.000 -0.019) 0.019 ======================= Grid point 281 (75/417) ======================= q-point: ( 0.12 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 8.206 4.738 11.104) 14.598 0.653 ( 27.140 15.669 1.871) 31.394 1.074 ( 45.452 26.242 0.700) 52.489 4.654 ( 0.781 0.451 -0.199) 0.923 4.797 ( 11.800 6.813 1.134) 13.673 6.926 ( -1.298 -0.750 -0.616) 1.621 7.548 ( 0.730 0.421 0.767) 1.139 9.486 ( 51.732 29.867 -84.154) 103.199 11.273 ( -30.588 -17.660 23.950) 42.675 ======================= Grid point 282 (76/417) ======================= q-point: ( 0.19 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 16.573 9.568 5.883) 20.021 1.279 ( 26.583 15.348 1.374) 30.726 2.093 ( 42.596 24.593 0.115) 49.186 4.674 ( 0.884 0.510 -0.277) 1.057 5.154 ( 17.757 10.252 1.938) 20.596 6.882 ( -2.253 -1.301 -0.734) 2.704 7.568 ( 0.756 0.437 0.965) 1.301 9.904 ( 6.590 3.805 -28.037) 29.051 10.675 ( -23.318 -13.463 2.166) 27.012 ======================= Grid point 283 (77/417) ======================= q-point: ( 0.25 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 20.778 11.996 2.814) 24.157 1.881 ( 25.126 14.506 1.066) 29.032 3.023 ( 37.842 21.848 -0.171) 43.696 4.684 ( -0.064 -0.037 -0.322) 0.330 5.586 ( 18.508 10.685 1.734) 21.441 6.823 ( -2.467 -1.424 -0.760) 2.948 7.589 ( 0.800 0.462 0.598) 1.101 9.548 ( -31.674 -18.287 9.789) 37.862 10.411 ( 2.072 1.196 -23.934) 24.053 ======================= Grid point 284 (78/417) ======================= q-point: ( 0.31 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 22.559 13.025 0.662) 26.058 2.437 ( 22.752 13.136 0.722) 26.281 3.822 ( 31.326 18.086 -0.274) 36.173 4.663 ( -1.812 -1.046 -0.353) 2.122 5.985 ( 14.986 8.652 1.160) 17.344 6.772 ( -1.619 -0.935 -0.539) 1.946 7.611 ( 1.115 0.644 0.054) 1.289 8.763 ( -36.149 -20.871 8.000) 42.501 10.423 ( 3.501 2.021 -16.789) 17.269 ======================= Grid point 285 (79/417) ======================= q-point: ( 0.38 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 22.737 13.127 -0.852) 26.268 2.926 ( 19.427 11.216 0.410) 22.436 4.452 ( 23.263 13.431 -0.252) 26.863 4.598 ( -3.635 -2.099 -0.396) 4.216 6.242 ( 5.733 3.310 0.861) 6.675 6.752 ( 0.093 0.054 0.092) 0.141 7.641 ( 1.538 0.888 -0.294) 1.800 8.033 ( -27.019 -15.599 3.930) 31.445 10.438 ( 1.656 0.956 -9.976) 10.157 ======================= Grid point 286 (80/417) ======================= q-point: ( 0.44 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( 20.599 11.893 -1.626) 23.841 3.328 ( 15.162 8.754 0.256) 17.509 4.498 ( -4.766 -2.752 -0.463) 5.523 4.891 ( 15.131 8.736 -0.143) 17.472 6.189 ( -10.841 -6.259 0.921) 12.551 6.785 ( 2.671 1.542 0.795) 3.185 7.625 ( -8.835 -5.101 0.968) 10.248 7.678 ( 1.626 0.939 -0.348) 1.910 10.435 ( 0.504 0.291 -5.252) 5.284 ======================= Grid point 287 (81/417) ======================= q-point: ( 0.50 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.002 ( 13.850 7.996 -1.443) 16.058 3.615 ( 9.343 5.394 0.278) 10.792 4.388 ( -4.187 -2.417 -0.521) 4.863 5.170 ( 9.689 5.594 -0.123) 11.189 5.849 ( -15.821 -9.134 0.413) 18.274 6.857 ( 2.663 1.537 0.760) 3.167 7.552 ( 0.087 0.050 -0.002) 0.101 7.709 ( 1.110 0.641 -0.201) 1.298 10.433 ( 0.469 0.271 -1.565) 1.656 ======================= Grid point 288 (82/417) ======================= q-point: (-0.44 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.176 ( 0.626 0.361 -0.352) 0.804 3.729 ( -0.218 -0.126 0.112) 0.275 4.333 ( 0.283 0.163 -0.278) 0.429 5.314 ( -0.412 -0.238 -1.113) 1.210 5.610 ( -0.041 -0.024 0.186) 0.192 6.889 ( -0.340 -0.196 0.188) 0.435 7.562 ( 0.093 0.054 0.057) 0.121 7.724 ( 0.130 0.075 0.057) 0.160 10.452 ( 1.199 0.692 1.705) 2.196 ======================= Grid point 289 (83/417) ======================= q-point: (-0.38 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.023 ( -13.199 -7.620 0.531) 15.250 3.608 ( -9.519 -5.496 -0.402) 10.999 4.397 ( 4.434 2.560 0.289) 5.128 5.159 ( -9.383 -5.417 -1.183) 10.899 5.837 ( 15.043 8.685 -0.667) 17.383 6.845 ( -3.078 -1.777 -0.391) 3.575 7.555 ( -0.216 -0.125 0.236) 0.343 7.716 ( -0.895 -0.517 0.368) 1.097 10.500 ( 1.933 1.116 4.604) 5.116 ======================= Grid point 290 (84/417) ======================= q-point: (-0.31 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( -20.760 -11.986 0.491) 23.977 3.317 ( -15.185 -8.767 -0.695) 17.548 4.508 ( 4.726 2.729 0.512) 5.481 4.886 ( -14.690 -8.481 -0.573) 16.972 6.163 ( 10.655 6.152 -1.433) 12.387 6.771 ( -2.434 -1.405 -0.502) 2.855 7.612 ( 7.248 4.185 -0.237) 8.373 7.688 ( -1.578 -0.911 0.598) 1.918 10.568 ( 2.178 1.258 7.073) 7.507 ======================= Grid point 291 (85/417) ======================= q-point: (-0.25 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( -23.437 -13.531 -0.030) 27.062 2.914 ( -19.450 -11.229 -0.702) 22.470 4.454 ( -22.980 -13.268 -0.056) 26.535 4.606 ( 3.491 2.015 0.359) 4.047 6.215 ( -5.682 -3.281 -1.631) 6.761 6.751 ( 0.497 0.287 -0.039) 0.575 7.650 ( -1.798 -1.038 0.522) 2.141 7.966 ( 23.821 13.753 -2.364) 27.607 10.644 ( 1.997 1.153 9.247) 9.530 ======================= Grid point 292 (86/417) ======================= q-point: (-0.19 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -23.643 -13.650 -0.582) 27.306 2.424 ( -22.828 -13.180 -0.508) 26.364 3.828 ( -31.212 -18.020 0.275) 36.042 4.667 ( 1.716 0.991 0.073) 1.983 5.953 ( -15.242 -8.800 -1.727) 17.685 6.779 ( 1.854 1.071 0.168) 2.148 7.611 ( -1.669 -0.964 0.015) 1.927 8.622 ( 32.429 18.723 -5.472) 37.843 10.721 ( 1.711 0.988 11.155) 11.329 ======================= Grid point 293 (87/417) ======================= q-point: (-0.12 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -22.174 -12.802 -0.717) 25.615 1.867 ( -25.271 -14.590 -0.233) 29.181 3.030 ( -37.920 -21.893 0.414) 43.788 4.687 ( 0.071 0.041 -0.107) 0.135 5.546 ( -18.787 -10.847 -1.874) 21.774 6.832 ( 2.521 1.455 0.060) 2.911 7.575 ( -1.335 -0.771 -0.699) 1.693 9.350 ( 31.670 18.285 -9.395) 37.757 10.799 ( 1.573 0.908 12.424) 12.556 ======================= Grid point 294 (88/417) ======================= q-point: (-0.06 0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -18.384 -10.614 0.558) 21.235 1.265 ( -26.804 -15.475 0.044) 30.950 2.098 ( -42.840 -24.733 0.430) 49.469 4.676 ( -0.839 -0.484 -0.125) 0.977 5.112 ( -17.524 -10.118 -1.680) 20.305 6.888 ( 2.250 1.299 -0.130) 2.601 7.546 ( -0.832 -0.480 -1.098) 1.459 9.953 ( 23.021 13.291 -20.337) 33.469 10.884 ( 2.382 1.375 15.615) 15.855 ======================= Grid point 297 (89/417) ======================= q-point: ( 0.12 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( -0.000 7.484 12.036) 14.173 0.651 ( -0.000 31.240 1.718) 31.287 1.084 ( -0.000 52.409 1.186) 52.422 4.653 ( 0.000 0.850 -0.232) 0.881 4.768 ( 0.000 11.956 0.050) 11.956 6.924 ( 0.000 -1.484 -0.743) 1.659 7.523 ( 0.000 -0.058 -0.638) 0.641 9.170 ( 0.000 59.258 -70.913) 92.414 11.416 ( -0.000 -25.941 15.659) 30.301 ======================= Grid point 298 (90/417) ======================= q-point: ( 0.19 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 8.128 12.494 8.074) 16.952 1.137 ( 16.686 28.123 1.596) 32.739 1.822 ( 24.196 42.874 0.508) 49.233 4.701 ( 1.566 3.257 -0.717) 3.684 4.989 ( 10.703 12.750 1.067) 16.681 6.893 ( -1.197 -2.024 -0.849) 2.500 7.544 ( 1.851 -0.345 0.108) 1.886 9.578 ( 18.257 13.694 -40.566) 46.545 11.004 ( -23.090 -17.310 8.418) 30.061 ======================= Grid point 299 (91/417) ======================= q-point: ( 0.25 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 15.176 14.853 4.313) 21.669 1.726 ( 18.463 26.742 1.368) 32.526 2.681 ( 30.412 32.302 0.034) 44.366 4.747 ( -1.663 6.307 -0.727) 6.563 5.356 ( 17.412 8.980 1.430) 19.644 6.841 ( -1.902 -2.171 -0.893) 3.021 7.571 ( 1.409 -0.312 0.535) 1.539 9.693 ( 0.412 -14.231 -6.581) 15.684 10.471 ( -20.108 -2.986 -11.249) 23.234 ======================= Grid point 300 (92/417) ======================= q-point: ( 0.31 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 19.033 15.300 1.624) 24.474 2.301 ( 16.920 25.815 0.965) 30.881 3.486 ( 29.928 23.703 -0.244) 38.178 4.759 ( -4.726 7.415 -0.583) 8.812 5.741 ( 18.572 3.419 1.004) 18.911 6.785 ( -1.692 -1.746 -0.749) 2.545 7.592 ( 1.217 -0.161 0.432) 1.301 9.205 ( -30.531 -21.110 9.145) 38.228 10.299 ( 2.297 1.658 -19.481) 19.685 ======================= Grid point 301 (93/417) ======================= q-point: ( 0.38 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 20.881 14.889 -0.275) 25.647 2.823 ( 14.048 24.398 0.506) 28.158 4.167 ( 25.551 16.009 -0.388) 30.155 4.725 ( -7.484 7.273 -0.408) 10.444 6.042 ( 15.213 -3.935 0.558) 15.723 6.751 ( -0.430 -0.822 -0.285) 0.971 7.611 ( 1.193 -0.726 0.296) 1.427 8.481 ( -34.037 -10.916 5.580) 36.178 10.317 ( 5.489 -3.060 -11.932) 13.485 ======================= Grid point 302 (94/417) ======================= q-point: ( 0.44 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( 20.848 13.651 -1.415) 24.960 3.269 ( 10.281 22.380 0.172) 24.629 4.606 ( -0.650 4.462 -0.627) 4.553 4.715 ( 10.209 11.129 -0.042) 15.102 6.147 ( 4.667 -12.240 0.503) 13.109 6.755 ( 1.473 -0.093 0.448) 1.542 7.600 ( -0.584 -4.454 0.528) 4.523 7.959 ( -21.625 5.121 1.758) 22.293 10.333 ( 5.167 -5.953 -6.246) 10.057 ======================= Grid point 303 (95/417) ======================= q-point: ( 0.50 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.814 ( 17.495 10.729 -1.692) 20.593 3.618 ( 5.474 19.778 0.111) 20.522 4.513 ( -9.096 4.037 -0.430) 9.961 5.031 ( 12.054 5.270 -0.156) 13.156 5.961 ( -8.826 -14.422 0.355) 16.912 6.800 ( 3.646 -0.785 0.813) 3.817 7.537 ( -0.211 -3.086 0.238) 3.102 7.825 ( -7.735 10.921 0.082) 13.383 10.340 ( 5.154 -7.229 -2.257) 9.161 ======================= Grid point 304 (96/417) ======================= q-point: ( 0.56 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.120 ( 8.068 4.658 -1.025) 9.372 3.834 ( -2.159 15.813 0.239) 15.962 4.411 ( -6.357 4.656 -0.494) 7.896 5.229 ( 7.566 -0.393 -0.660) 7.605 5.672 ( -8.592 -6.490 0.006) 10.768 6.847 ( 2.930 -2.863 0.518) 4.129 7.535 ( 1.798 -1.948 0.013) 2.651 7.822 ( -5.361 9.788 -0.033) 11.160 10.359 ( 5.916 -7.408 0.918) 9.525 ======================= Grid point 305 (97/417) ======================= q-point: (-0.38 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( -6.547 -3.898 -0.020) 7.619 3.828 ( -13.090 9.586 -0.092) 16.225 4.418 ( -0.218 8.092 -0.101) 8.095 5.211 ( -3.760 -7.334 -1.747) 8.425 5.673 ( 9.146 4.360 0.114) 10.133 6.837 ( 0.159 -4.383 -0.025) 4.386 7.538 ( 0.961 -2.448 0.184) 2.636 7.824 ( -5.527 9.358 0.072) 10.869 10.406 ( 6.907 -7.097 3.570) 10.527 ======================= Grid point 306 (98/417) ======================= q-point: (-0.31 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.847 ( -17.653 -9.801 0.251) 20.192 3.606 ( -20.034 5.164 -0.593) 20.697 4.527 ( 1.261 9.980 0.399) 10.067 5.015 ( -9.632 -7.785 -1.143) 12.437 5.940 ( 15.622 0.757 -0.735) 15.658 6.781 ( -1.370 -3.452 -0.339) 3.730 7.538 ( 2.216 -1.604 0.285) 2.750 7.825 ( -5.543 11.037 0.133) 12.352 10.477 ( 7.465 -6.747 5.611) 11.521 ======================= Grid point 307 (99/417) ======================= q-point: (-0.25 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( -22.802 -11.691 -0.035) 25.624 3.253 ( -24.588 2.302 -0.732) 24.706 4.625 ( -3.922 2.847 0.402) 4.863 4.709 ( -13.814 -3.064 -0.395) 14.155 6.116 ( 7.851 -9.545 -1.172) 12.414 6.744 ( -0.019 -0.731 -0.181) 0.753 7.595 ( 4.621 -1.955 0.252) 5.024 7.918 ( 2.791 18.648 -0.696) 18.868 10.563 ( 7.436 -6.439 6.960) 12.050 ======================= Grid point 308 (100/417) ======================= q-point: (-0.19 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -24.603 -11.234 -0.331) 27.048 2.805 ( -28.251 0.023 -0.531) 28.256 4.176 ( -26.553 -13.817 0.046) 29.933 4.734 ( -2.566 10.176 0.144) 10.496 6.007 ( -4.690 -14.689 -1.257) 15.471 6.757 ( 1.484 0.239 0.048) 1.504 7.611 ( 0.109 -2.144 0.280) 2.165 8.342 ( 21.169 22.355 -2.792) 30.914 10.650 ( 7.047 -6.086 7.436) 11.916 ======================= Grid point 309 (101/417) ======================= q-point: (-0.12 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -24.620 -9.297 -0.191) 26.317 2.281 ( -31.003 -1.752 -0.138) 31.053 3.496 ( -35.540 -14.096 0.198) 38.234 4.768 ( -4.155 8.256 -0.059) 9.243 5.698 ( -13.024 -13.776 -1.190) 18.995 6.797 ( 2.584 0.620 -0.045) 2.657 7.582 ( -1.018 -1.398 -0.119) 1.733 8.985 ( 28.721 19.087 -4.915) 34.833 10.732 ( 6.550 -5.873 6.376) 10.865 ======================= Grid point 310 (102/417) ======================= q-point: (-0.06 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -22.823 -5.592 1.117) 23.525 1.708 ( -32.659 -2.486 0.312) 32.755 2.687 ( -43.382 -10.626 0.181) 44.664 4.757 ( -4.724 5.090 -0.181) 6.947 5.313 ( -17.033 -8.656 -0.649) 19.117 6.851 ( 2.894 0.517 -0.257) 2.951 7.555 ( -0.933 -0.381 -0.380) 1.077 9.618 ( 26.335 13.732 -9.033) 31.044 10.799 ( 6.642 -6.983 3.749) 10.340 ======================= Grid point 314 (103/417) ======================= q-point: ( 0.19 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( -0.000 16.955 6.876) 18.296 1.281 ( -0.000 30.633 1.437) 30.667 2.108 ( -0.000 49.174 0.528) 49.177 4.669 ( 0.000 0.839 -0.459) 0.956 5.096 ( 0.000 19.903 0.025) 19.903 6.877 ( 0.000 -2.526 -0.924) 2.689 7.528 ( 0.000 1.080 -0.585) 1.229 9.412 ( 0.000 5.444 -27.753) 28.282 11.057 ( -0.000 -15.902 2.340) 16.073 ======================= Grid point 315 (104/417) ======================= q-point: ( 0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 6.256 19.524 4.523) 20.995 1.726 ( 14.301 29.073 1.355) 32.428 2.689 ( 12.094 42.683 0.158) 44.363 4.746 ( 6.450 1.652 -0.809) 6.707 5.314 ( 2.506 18.344 0.559) 18.523 6.839 ( -0.997 -2.633 -0.949) 2.971 7.551 ( 1.033 1.078 0.022) 1.493 9.402 ( 8.449 -13.741 -11.137) 19.602 10.764 ( -17.445 -6.738 -5.534) 19.503 ======================= Grid point 316 (105/417) ======================= q-point: ( 0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 11.906 19.572 2.222) 23.016 2.301 ( 17.129 28.934 1.129) 33.643 3.332 ( 18.225 32.234 -0.270) 37.030 4.874 ( 3.191 6.006 -1.049) 6.881 5.540 ( 7.324 8.788 0.856) 11.471 6.789 ( -1.371 -2.208 -0.838) 2.731 7.577 ( 0.811 0.757 0.584) 1.254 9.267 ( -1.506 -25.938 3.317) 26.192 10.393 ( -16.382 2.802 -13.602) 21.476 ======================= Grid point 317 (106/417) ======================= q-point: ( 0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 15.790 18.440 0.335) 24.279 2.873 ( 14.184 29.823 0.747) 33.033 3.936 ( 20.434 21.174 -0.601) 29.432 4.945 ( -4.627 10.923 -0.821) 11.891 5.736 ( 11.979 -4.038 0.636) 12.657 6.749 ( -0.790 -1.316 -0.504) 1.615 7.595 ( 0.382 -0.098 0.808) 0.899 8.864 ( -19.157 -17.829 6.391) 26.939 10.202 ( -3.053 -0.551 -12.670) 13.045 ======================= Grid point 318 (107/417) ======================= q-point: ( 0.44 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( 17.836 16.780 -0.933) 24.507 3.378 ( 9.293 30.019 0.336) 31.427 4.435 ( 18.263 10.981 -0.776) 21.324 4.928 ( -10.208 12.698 -0.271) 16.295 5.859 ( 11.523 -13.387 0.424) 17.668 6.736 ( 0.450 -0.563 0.030) 0.722 7.580 ( -1.079 -3.087 0.871) 3.384 8.406 ( -22.389 -0.315 3.337) 22.638 10.143 ( 3.965 -7.712 -7.324) 11.351 ======================= Grid point 319 (108/417) ======================= q-point: ( 0.50 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 17.348 14.195 -1.506) 22.466 3.788 ( 4.096 28.693 0.048) 28.984 4.704 ( -0.491 5.031 -0.792) 5.117 4.924 ( 1.698 9.425 0.351) 9.583 5.851 ( 3.788 -15.148 0.175) 15.616 6.747 ( 1.496 -1.224 0.522) 2.002 7.510 ( -1.415 -5.011 0.536) 5.234 8.154 ( -14.902 11.759 0.965) 19.007 10.121 ( 6.850 -11.936 -3.066) 14.099 ======================= Grid point 320 (109/417) ======================= q-point: ( 0.56 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.005 ( 12.222 9.514 -1.319) 15.545 4.086 ( -1.601 25.995 0.046) 26.045 4.621 ( -10.743 6.191 -0.303) 12.402 5.085 ( 7.620 -0.450 -0.043) 7.634 5.719 ( -4.001 -7.598 -0.233) 8.590 6.762 ( 2.638 -3.566 0.567) 4.472 7.469 ( 1.914 -4.318 0.090) 4.724 8.081 ( -9.960 14.001 0.115) 17.183 10.123 ( 8.785 -13.598 0.041) 16.189 ======================= Grid point 321 (110/417) ======================= q-point: (-0.38 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.177 ( 0.255 1.782 -0.545) 1.881 4.216 ( -12.573 21.189 0.210) 24.639 4.540 ( -4.163 7.960 -0.343) 8.989 5.132 ( 2.479 -7.297 -1.335) 7.821 5.642 ( -0.573 2.463 0.185) 2.535 6.764 ( 2.412 -5.276 0.233) 5.806 7.471 ( 2.811 -4.536 0.084) 5.337 8.065 ( -8.272 13.890 -0.169) 16.168 10.157 ( 10.484 -13.745 2.379) 17.450 ======================= Grid point 322 (111/417) ======================= q-point: (-0.31 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.037 ( -13.216 -5.531 -0.064) 14.327 4.077 ( -22.147 14.391 -0.304) 26.414 4.634 ( 0.666 12.837 0.235) 12.857 5.044 ( -2.876 -7.579 -1.704) 8.284 5.728 ( 7.283 0.023 0.148) 7.285 6.745 ( 1.095 -4.068 -0.086) 4.214 7.473 ( 2.684 -3.948 0.255) 4.781 8.069 ( -7.336 14.486 -0.293) 16.240 10.225 ( 11.623 -13.120 3.941) 17.965 ======================= Grid point 323 (112/417) ======================= q-point: (-0.25 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( -21.025 -8.281 -0.146) 22.597 3.772 ( -27.089 10.705 -0.583) 29.133 4.733 ( -4.230 2.853 0.262) 5.109 4.896 ( -7.147 3.938 -0.689) 8.190 5.835 ( 9.881 -10.482 -0.368) 14.410 6.731 ( 0.528 -1.289 -0.129) 1.398 7.504 ( 4.300 -1.758 0.306) 4.656 8.115 ( -4.082 16.556 -0.503) 17.060 10.319 ( 11.885 -11.903 4.526) 17.419 ======================= Grid point 324 (113/417) ======================= q-point: (-0.19 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( -24.407 -7.478 -0.268) 25.529 3.358 ( -30.733 6.995 -0.432) 31.522 4.452 ( -18.772 -9.805 -0.199) 21.179 4.937 ( -5.198 15.642 0.113) 16.483 5.832 ( 5.348 -16.405 -0.482) 17.262 6.736 ( 0.913 -0.235 -0.028) 0.943 7.566 ( 3.245 -1.127 0.333) 3.451 8.303 ( 7.238 17.961 -0.979) 19.389 10.425 ( 11.257 -9.965 3.753) 15.495 ======================= Grid point 325 (114/417) ======================= q-point: (-0.12 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( -25.539 -4.504 -0.023) 25.934 2.853 ( -33.155 2.950 -0.007) 33.286 3.951 ( -28.762 -7.033 -0.147) 29.610 4.963 ( -6.988 9.933 -0.132) 12.146 5.705 ( -2.960 -11.602 -0.232) 11.975 6.759 ( 1.991 0.055 -0.112) 1.995 7.582 ( -0.025 -0.857 0.305) 0.910 8.708 ( 20.858 12.872 -0.809) 24.523 10.528 ( 9.710 -7.500 0.725) 12.290 ======================= Grid point 326 (115/417) ======================= q-point: (-0.06 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -24.953 0.266 1.007) 24.975 2.284 ( -33.997 0.156 0.483) 34.001 3.338 ( -37.359 -0.171 -0.212) 37.360 4.890 ( -6.760 -0.141 -0.458) 6.777 5.522 ( -11.494 0.908 0.601) 11.546 6.802 ( 2.830 -0.034 -0.340) 2.850 7.568 ( -0.810 0.134 0.255) 0.860 9.226 ( 28.088 4.134 0.931) 28.405 10.602 ( 6.954 -5.731 -5.844) 10.740 ======================= Grid point 331 (116/417) ======================= q-point: ( 0.25 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -0.000 22.534 3.193) 22.759 1.882 ( -0.000 28.481 1.091) 28.501 3.037 ( 0.000 43.446 0.112) 43.446 4.675 ( 0.000 -0.013 -0.565) 0.565 5.520 ( 0.000 21.550 0.101) 21.550 6.817 ( 0.000 -2.648 -0.926) 2.805 7.560 ( 0.000 2.331 -0.129) 2.334 9.123 ( 0.000 -21.606 -4.650) 22.101 10.835 ( 0.000 -4.507 -7.730) 8.948 ======================= Grid point 332 (117/417) ======================= q-point: ( 0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 4.324 23.348 1.674) 23.804 2.294 ( 14.197 26.839 0.863) 30.375 3.495 ( 5.148 37.522 -0.166) 37.874 4.755 ( 9.004 -0.226 -0.691) 9.034 5.686 ( -4.298 17.706 0.261) 18.222 6.783 ( -0.740 -2.137 -0.788) 2.395 7.586 ( 0.092 2.166 0.331) 2.193 8.927 ( 6.320 -28.702 1.378) 29.422 10.658 ( -13.306 0.584 -9.769) 16.517 ======================= Grid point 333 (118/417) ======================= q-point: ( 0.38 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 8.602 22.476 0.321) 24.069 2.865 ( 19.512 26.458 0.689) 32.882 3.937 ( 7.775 28.160 -0.590) 29.220 4.946 ( 11.584 1.674 -0.878) 11.737 5.714 ( -7.245 7.827 0.554) 10.680 6.749 ( -0.858 -1.239 -0.499) 1.588 7.602 ( -0.431 0.773 0.853) 1.229 8.760 ( 4.656 -26.097 4.277) 26.851 10.372 ( -16.533 2.606 -9.923) 19.457 ======================= Grid point 334 (119/417) ======================= q-point: ( 0.44 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 12.150 20.624 -0.676) 23.946 3.463 ( 17.073 28.196 0.609) 32.968 4.310 ( 9.634 16.653 -1.011) 19.265 5.146 ( 4.597 8.545 -0.882) 9.743 5.621 ( -2.954 -6.706 0.954) 7.390 6.729 ( -0.278 -0.467 -0.122) 0.557 7.580 ( -1.791 -2.543 1.022) 3.274 8.598 ( -2.664 -11.869 3.933) 12.784 10.106 ( -10.521 -2.091 -7.723) 13.218 ======================= Grid point 335 (120/417) ======================= q-point: ( 0.50 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( 13.995 17.979 -1.217) 22.816 3.992 ( 9.188 30.539 0.486) 31.895 4.594 ( 10.852 5.817 -1.111) 12.362 5.192 ( -12.469 12.396 0.116) 17.583 5.570 ( 10.429 -14.231 0.433) 17.649 6.724 ( 0.161 -0.937 0.195) 0.970 7.496 ( -2.995 -5.795 0.729) 6.563 8.474 ( -8.326 4.189 2.153) 9.566 9.923 ( -1.337 -9.954 -4.320) 10.933 ======================= Grid point 336 (121/417) ======================= q-point: ( 0.56 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.900 ( 12.592 13.983 -1.280) 18.861 4.370 ( 0.561 27.645 0.029) 27.650 4.787 ( 4.180 4.777 -0.598) 6.375 5.047 ( -8.189 0.351 0.908) 8.246 5.642 ( 6.135 -3.426 -0.342) 7.035 6.705 ( -0.037 -3.415 0.330) 3.431 7.399 ( -0.448 -6.497 0.240) 6.517 8.404 ( -10.123 12.393 0.705) 16.017 9.829 ( 6.109 -15.509 -1.176) 16.710 ======================= Grid point 337 (122/417) ======================= q-point: ( 0.62 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.171 ( 5.329 7.638 -0.864) 9.353 4.582 ( -1.499 18.910 -0.261) 18.971 4.748 ( -13.325 8.585 0.313) 15.854 5.020 ( 3.152 -3.144 -0.256) 4.460 5.692 ( -0.264 3.918 -0.258) 3.936 6.668 ( 1.637 -5.888 0.267) 6.118 7.360 ( 3.116 -6.604 0.029) 7.302 8.368 ( -9.887 14.650 -0.115) 17.674 9.813 ( 10.926 -17.401 1.116) 20.577 ======================= Grid point 338 (123/417) ======================= q-point: (-0.31 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.190 ( -7.558 0.001 -0.369) 7.567 4.591 ( -17.226 12.290 0.046) 21.160 4.741 ( 1.538 14.247 0.088) 14.330 4.985 ( -1.815 -5.319 -1.206) 5.748 5.708 ( -2.183 2.624 0.147) 3.417 6.662 ( 3.549 -4.392 0.093) 5.647 7.363 ( 4.347 -5.966 0.103) 7.382 8.353 ( -8.709 14.738 -0.462) 17.125 9.863 ( 13.683 -16.535 2.368) 21.593 ======================= Grid point 339 (124/417) ======================= q-point: (-0.25 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.937 ( -17.871 -3.883 -0.298) 18.291 4.357 ( -25.419 13.087 -0.216) 28.591 4.811 ( -5.335 -3.047 -0.177) 6.147 4.989 ( 5.480 9.727 -0.446) 11.173 5.656 ( -1.323 -6.978 0.041) 7.103 6.693 ( 2.663 -1.133 -0.013) 2.894 7.398 ( 5.325 -3.294 0.228) 6.265 8.359 ( -6.651 13.430 -0.445) 14.993 9.968 ( 14.735 -13.478 2.377) 20.110 ======================= Grid point 340 (125/417) ======================= q-point: (-0.19 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.539 ( -22.965 -3.212 -0.365) 23.191 3.968 ( -30.946 7.197 -0.090) 31.773 4.625 ( -10.390 -5.600 -0.427) 11.811 5.188 ( -2.079 18.127 0.137) 18.246 5.552 ( 5.147 -16.766 -0.031) 17.538 6.718 ( 1.033 -0.189 -0.004) 1.050 7.479 ( 5.740 -0.807 0.294) 5.804 8.398 ( -1.516 9.505 -0.049) 9.625 10.115 ( 14.116 -8.486 0.834) 16.492 ======================= Grid point 341 (126/417) ======================= q-point: (-0.12 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( -25.021 0.082 -0.232) 25.023 3.448 ( -33.014 0.271 0.253) 33.016 4.336 ( -19.669 0.012 -0.448) 19.674 5.168 ( -9.417 -0.163 -0.345) 9.425 5.594 ( 7.657 0.371 0.506) 7.683 6.733 ( 1.038 0.003 -0.074) 1.041 7.556 ( 2.976 -0.113 0.390) 3.003 8.516 ( 9.362 1.072 1.167) 9.495 10.282 ( 11.781 -2.774 -2.725) 12.406 ======================= Grid point 342 (127/417) ======================= q-point: (-0.06 0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -25.219 4.700 0.327) 25.655 2.859 ( -33.178 -2.604 0.563) 33.285 3.948 ( -28.824 6.968 -0.450) 29.658 4.959 ( -6.999 -9.926 -0.502) 12.156 5.718 ( -2.647 12.415 0.943) 12.729 6.757 ( 1.912 -0.088 -0.290) 1.936 7.582 ( 0.055 0.664 0.374) 0.764 8.756 ( 22.497 -9.875 3.944) 24.884 10.429 ( 7.588 1.309 -8.746) 11.653 ======================= Grid point 348 (128/417) ======================= q-point: ( 0.31 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( -0.000 24.957 0.570) 24.964 2.424 ( -0.000 25.216 0.516) 25.221 3.828 ( 0.000 35.493 -0.168) 35.493 4.658 ( 0.000 -1.437 -0.424) 1.498 5.918 ( 0.000 17.398 0.060) 17.398 6.768 ( 0.000 -1.532 -0.591) 1.642 7.613 ( -0.000 2.812 0.091) 2.813 8.566 ( -0.000 -31.512 2.847) 31.640 10.749 ( 0.000 0.738 -8.922) 8.953 ======================= Grid point 349 (129/417) ======================= q-point: ( 0.38 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 2.852 24.900 -0.369) 25.066 2.800 ( 14.494 23.396 0.331) 27.524 4.165 ( 0.947 29.397 -0.360) 29.414 4.727 ( 9.881 -2.213 -0.412) 10.134 5.986 ( -9.275 11.265 0.175) 14.593 6.750 ( -0.563 -0.657 -0.264) 0.904 7.630 ( -1.139 1.509 0.427) 1.938 8.354 ( 9.290 -28.213 3.267) 29.882 10.626 ( -11.652 1.687 -7.992) 14.230 ======================= Grid point 350 (130/417) ======================= q-point: ( 0.44 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( 5.987 23.495 -0.946) 24.264 3.356 ( 22.233 22.367 0.348) 31.539 4.427 ( 0.320 20.820 -0.705) 20.834 4.932 ( 15.862 -2.278 -0.327) 16.028 5.835 ( -15.677 3.285 0.449) 16.023 6.736 ( -0.724 0.033 0.068) 0.728 7.597 ( -2.529 -2.372 0.850) 3.570 8.340 ( 13.167 -17.103 2.618) 21.743 10.354 ( -17.819 1.046 -6.557) 19.016 ======================= Grid point 351 (131/417) ======================= q-point: ( 0.50 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( 8.859 20.894 -1.179) 22.725 3.982 ( 23.006 22.811 0.584) 32.403 4.586 ( -0.218 11.917 -1.012) 11.962 5.194 ( 16.994 -4.856 0.048) 17.674 5.564 ( -16.873 1.942 0.491) 16.992 6.723 ( -0.781 -0.432 0.222) 0.920 7.503 ( -3.966 -5.278 0.647) 6.634 8.446 ( 10.368 -5.744 2.100) 12.037 10.017 ( -17.241 -2.474 -4.760) 18.057 ======================= Grid point 352 (132/417) ======================= q-point: ( 0.56 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.853 ( 10.046 16.986 -1.148) 19.768 4.574 ( 14.512 26.078 1.007) 29.861 4.666 ( 3.172 2.893 -1.137) 4.441 5.206 ( -6.653 -12.096 1.081) 13.847 5.518 ( 5.478 9.722 -0.516) 11.171 6.691 ( -1.537 -2.794 0.168) 3.193 7.372 ( -4.062 -6.502 0.255) 7.671 8.571 ( 3.885 3.744 1.515) 5.604 9.706 ( -9.904 -8.887 -2.693) 13.577 ======================= Grid point 353 (133/417) ======================= q-point: ( 0.62 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( 7.419 11.399 -0.887) 13.630 4.690 ( -0.521 3.938 -0.646) 4.024 4.934 ( -2.120 -6.738 0.831) 7.112 5.084 ( 1.193 22.450 0.598) 22.489 5.697 ( 4.915 5.965 -0.474) 7.744 6.612 ( -2.042 -5.980 0.095) 6.320 7.260 ( -0.485 -7.127 0.016) 7.143 8.650 ( -4.347 11.827 0.500) 12.611 9.505 ( 2.133 -15.927 -0.463) 16.076 ======================= Grid point 354 (134/417) ======================= q-point: (-0.31 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.289 ( -1.316 4.429 -0.506) 4.648 4.725 ( 1.068 2.031 0.021) 2.294 4.814 ( -0.972 -3.498 -0.354) 3.647 5.238 ( -12.846 19.765 0.496) 23.578 5.783 ( -0.744 3.023 -0.306) 3.128 6.550 ( 2.955 -5.232 0.110) 6.009 7.221 ( 3.890 -6.479 -0.030) 7.557 8.657 ( -9.670 14.181 -0.347) 17.168 9.467 ( 12.325 -17.141 1.041) 21.138 ======================= Grid point 355 (135/417) ======================= q-point: (-0.25 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.183 ( -12.438 -0.202 -0.376) 12.446 4.727 ( -3.128 3.259 0.040) 4.517 4.864 ( 3.740 -1.660 -0.402) 4.111 5.068 ( -17.733 9.508 0.351) 20.124 5.717 ( -7.358 -1.226 -0.129) 7.461 6.610 ( 5.817 -0.943 0.036) 5.893 7.261 ( 6.261 -3.309 0.045) 7.082 8.606 ( -9.271 8.983 -0.191) 12.910 9.582 ( 16.047 -10.486 0.768) 19.185 ======================= Grid point 356 (136/417) ======================= q-point: (-0.19 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( -19.542 0.071 -0.471) 19.548 4.536 ( -28.894 0.038 0.434) 28.898 4.709 ( -3.704 0.354 -0.523) 3.757 5.165 ( 13.009 0.056 0.489) 13.018 5.536 ( -11.005 -0.030 -0.200) 11.007 6.686 ( 3.028 0.033 0.046) 3.028 7.362 ( 6.886 -0.120 0.105) 6.888 8.519 ( -6.246 0.492 0.540) 6.288 9.800 ( 15.696 -1.575 -1.022) 15.807 ======================= Grid point 357 (137/417) ======================= q-point: (-0.12 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( -22.920 3.296 -0.543) 23.162 3.975 ( -30.905 -6.819 0.511) 31.652 4.623 ( -10.472 5.843 -0.541) 12.004 5.187 ( -2.477 -17.939 0.106) 18.110 5.556 ( 5.560 16.842 0.369) 17.740 6.719 ( 0.985 0.298 0.099) 1.034 7.479 ( 5.825 0.567 0.245) 5.857 8.413 ( -1.152 -8.848 1.413) 9.034 10.064 ( 13.163 5.029 -3.894) 14.619 ======================= Grid point 358 (138/417) ======================= q-point: (-0.06 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( -24.128 7.454 -0.443) 25.257 3.368 ( -30.744 -6.758 0.567) 31.483 4.449 ( -18.850 10.019 -0.486) 21.353 4.933 ( -5.395 -15.561 -0.240) 16.472 5.846 ( 5.734 16.790 0.809) 17.761 6.736 ( 0.705 0.372 0.005) 0.797 7.567 ( 3.236 0.891 0.383) 3.378 8.341 ( 8.871 -18.146 2.741) 20.383 10.303 ( 8.883 7.335 -7.675) 13.843 ======================= Grid point 365 (139/417) ======================= q-point: ( 0.38 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 0.000 25.485 -1.098) 25.508 2.893 ( -0.000 21.587 0.147) 21.588 4.439 ( 0.000 25.682 -0.246) 25.684 4.608 ( 0.000 -3.454 -0.311) 3.468 6.173 ( -0.000 6.764 0.222) 6.768 6.753 ( -0.000 0.184 0.139) 0.231 7.666 ( 0.000 2.356 -0.102) 2.358 7.990 ( -0.000 -25.909 2.850) 26.065 10.718 ( 0.000 1.008 -6.869) 6.942 ======================= Grid point 366 (140/417) ======================= q-point: ( 0.44 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 1.743 24.512 -1.438) 24.616 3.232 ( 14.666 19.752 0.167) 24.601 4.612 ( 2.079 6.015 -0.612) 6.393 4.699 ( 6.429 9.067 0.079) 11.115 6.096 ( -11.171 -1.581 0.397) 11.289 6.755 ( -0.748 1.152 0.500) 1.462 7.626 ( -3.681 -2.985 0.503) 4.766 7.938 ( 14.118 -12.822 1.290) 19.115 10.605 ( -11.180 0.653 -5.685) 12.559 ======================= Grid point 367 (141/417) ======================= q-point: ( 0.50 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.602 ( 3.935 21.933 -1.370) 22.326 3.761 ( 23.598 17.997 0.274) 29.679 4.706 ( 2.594 4.402 -0.814) 5.174 4.899 ( 9.393 2.260 0.644) 9.683 5.833 ( -13.690 -3.722 0.227) 14.188 6.746 ( -1.748 0.725 0.561) 1.974 7.528 ( -3.865 -3.813 0.342) 5.440 8.130 ( 16.850 -5.927 0.910) 17.886 10.325 ( -18.856 -0.081 -4.334) 19.348 ======================= Grid point 368 (142/417) ======================= q-point: ( 0.56 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.884 ( 6.066 17.643 -1.065) 18.687 4.360 ( 24.686 14.602 0.202) 28.682 4.780 ( 0.338 7.664 -0.447) 7.684 5.023 ( 7.013 -10.092 1.232) 12.351 5.644 ( -5.951 4.117 -0.377) 7.246 6.705 ( -2.878 -1.594 0.346) 3.308 7.409 ( -5.778 -3.743 0.058) 6.885 8.379 ( 15.979 -2.525 0.990) 16.207 9.948 ( -21.596 -1.693 -2.930) 21.860 ======================= Grid point 369 (143/417) ======================= q-point: ( 0.62 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.142 ( 6.610 11.699 -0.671) 13.454 4.694 ( 3.333 1.795 -0.813) 3.872 4.911 ( -2.043 -5.108 1.522) 5.708 5.094 ( 18.183 11.870 0.325) 21.717 5.695 ( 2.361 6.978 -0.436) 7.380 6.613 ( -4.207 -4.593 0.065) 6.229 7.262 ( -6.201 -4.089 -0.037) 7.428 8.632 ( 13.570 1.540 0.902) 13.687 9.552 ( -18.999 -4.747 -1.603) 19.649 ======================= Grid point 370 (144/417) ======================= q-point: ( 0.69 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.316 ( 3.404 4.925 -0.290) 5.994 4.722 ( 0.348 1.553 -0.381) 1.636 4.796 ( -2.283 -5.489 0.442) 5.962 5.529 ( 8.538 17.316 0.710) 19.319 5.756 ( 0.233 -1.640 -0.560) 1.749 6.494 ( -2.666 -4.422 0.001) 5.164 7.144 ( -1.940 -3.472 -0.035) 3.977 8.880 ( 7.116 10.152 0.392) 12.404 9.211 ( -8.909 -12.022 -0.395) 14.968 ======================= Grid point 371 (145/417) ======================= q-point: (-0.25 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.334 ( -4.398 0.247 -0.165) 4.408 4.744 ( -0.177 -0.520 -0.213) 0.589 4.770 ( 3.942 0.686 0.250) 4.009 5.491 ( -19.531 -0.527 0.325) 19.541 5.785 ( 0.901 0.396 -0.235) 1.012 6.494 ( 5.234 -0.058 -0.010) 5.234 7.147 ( 4.085 0.031 -0.019) 4.085 8.858 ( -13.796 0.500 0.191) 13.806 9.233 ( 16.753 -0.829 -0.189) 16.775 ======================= Grid point 372 (146/417) ======================= q-point: (-0.19 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.183 ( -12.608 0.457 -0.371) 12.622 4.720 ( -3.055 -3.256 -0.590) 4.504 4.882 ( 4.488 2.551 1.272) 5.317 5.066 ( -18.165 -9.813 0.108) 20.647 5.715 ( -7.514 1.172 -0.247) 7.609 6.609 ( 5.904 0.926 0.012) 5.977 7.260 ( 6.182 3.219 -0.047) 6.970 8.617 ( -9.183 -8.538 0.766) 12.562 9.557 ( 15.431 8.757 -1.532) 17.809 ======================= Grid point 373 (147/417) ======================= q-point: (-0.12 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.933 ( -18.005 3.966 -0.677) 18.449 4.363 ( -24.984 -12.971 0.326) 28.152 4.807 ( -5.257 1.730 -0.527) 5.559 5.008 ( 4.703 -7.785 1.305) 9.188 5.652 ( -0.968 6.921 -0.278) 6.994 6.696 ( 2.773 1.243 0.240) 3.049 7.395 ( 5.339 3.122 -0.046) 6.186 8.374 ( -6.482 -13.649 1.006) 15.144 9.907 ( 13.372 11.994 -3.306) 18.264 ======================= Grid point 374 (148/417) ======================= q-point: (-0.06 0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( -20.992 8.210 -0.951) 22.560 3.783 ( -26.939 -10.643 0.460) 28.969 4.721 ( -3.962 -3.463 -0.809) 5.324 4.912 ( -8.291 -2.908 0.771) 8.819 5.844 ( 10.624 10.754 0.462) 15.124 6.737 ( 0.464 1.514 0.432) 1.641 7.503 ( 4.525 1.551 0.156) 4.786 8.132 ( -3.603 -17.500 1.051) 17.898 10.212 ( 9.712 11.036 -5.429) 15.672 ======================= Grid point 382 (149/417) ======================= q-point: ( 0.44 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( 0.000 23.607 -1.663) 23.666 3.288 ( -0.000 17.928 0.244) 17.930 4.513 ( 0.000 -5.836 -0.448) 5.853 4.848 ( 0.000 15.718 0.056) 15.718 6.133 ( -0.000 -11.321 0.618) 11.338 6.789 ( -0.000 3.372 0.835) 3.474 7.646 ( -0.000 -9.478 0.777) 9.510 7.703 ( 0.000 1.506 -0.348) 1.545 10.689 ( 0.000 0.147 -4.887) 4.889 ======================= Grid point 383 (150/417) ======================= q-point: ( 0.50 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.773 ( 0.842 20.576 -1.436) 20.643 3.589 ( 14.617 15.707 0.330) 21.459 4.523 ( 8.138 -6.782 -0.503) 10.605 4.971 ( -1.392 10.827 0.522) 10.928 5.929 ( -6.794 -13.576 0.359) 15.185 6.807 ( -2.495 3.231 0.782) 4.157 7.557 ( -2.633 -2.165 0.033) 3.409 7.832 ( 12.072 -1.222 -0.040) 12.134 10.577 ( -11.025 0.019 -3.877) 11.687 ======================= Grid point 384 (151/417) ======================= q-point: ( 0.56 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.976 ( 2.340 15.226 -0.899) 15.431 4.074 ( 23.579 12.873 0.242) 26.865 4.628 ( 11.441 -7.224 -0.429) 13.538 5.009 ( -3.661 4.241 1.262) 5.743 5.720 ( -3.905 -6.034 -0.316) 7.194 6.768 ( -4.543 0.935 0.466) 4.662 7.481 ( -4.856 -0.943 -0.121) 4.948 8.069 ( 16.212 -1.500 0.255) 16.283 10.299 ( -19.352 0.017 -2.694) 19.538 ======================= Grid point 385 (152/417) ======================= q-point: ( 0.62 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.147 ( 4.151 7.946 -0.277) 8.969 4.582 ( 17.147 8.793 -0.288) 19.272 4.760 ( 13.961 -8.514 0.093) 16.353 4.965 ( -1.435 2.100 1.114) 2.777 5.696 ( 2.810 1.495 -0.352) 3.202 6.675 ( -6.064 -1.202 0.111) 6.183 7.364 ( -7.508 -0.896 -0.081) 7.561 8.349 ( 17.328 -0.946 0.363) 17.357 9.915 ( -23.508 -0.027 -1.503) 23.556 ======================= Grid point 386 (153/417) ======================= q-point: (-0.31 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.270 ( 4.994 0.444 0.230) 5.019 4.736 ( 1.291 1.606 -0.333) 2.087 4.791 ( -1.841 -1.884 0.462) 2.674 5.257 ( 24.527 -0.517 -0.223) 24.533 5.771 ( 2.307 0.381 0.144) 2.342 6.554 ( -6.230 -0.033 -0.042) 6.230 7.220 ( -7.670 0.053 0.012) 7.670 8.645 ( 17.380 -0.490 0.127) 17.387 9.505 ( -23.066 0.830 -0.420) 23.085 ======================= Grid point 387 (154/417) ======================= q-point: (-0.25 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.324 ( 3.226 -4.251 0.422) 5.353 4.732 ( -0.193 -1.297 0.522) 1.411 4.785 ( -1.500 5.074 -0.616) 5.327 5.512 ( 8.284 -17.494 -0.925) 19.379 5.770 ( 0.541 1.524 0.704) 1.764 6.494 ( -2.717 4.417 0.009) 5.185 7.145 ( -1.942 3.524 0.050) 4.024 8.870 ( 7.733 -10.541 -0.529) 13.084 9.221 ( -9.840 12.456 0.528) 15.883 ======================= Grid point 388 (155/417) ======================= q-point: (-0.19 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.297 ( -1.767 -3.951 0.203) 4.333 4.726 ( 0.021 -1.406 0.052) 1.407 4.819 ( 0.569 2.959 0.089) 3.014 5.231 ( -12.037 -19.818 -0.200) 23.188 5.787 ( -1.311 -2.973 0.121) 3.251 6.549 ( 2.946 5.142 -0.047) 5.926 7.222 ( 3.800 6.475 0.012) 7.508 8.663 ( -8.973 -14.438 0.151) 17.000 9.451 ( 10.840 16.995 -0.437) 20.163 ======================= Grid point 389 (156/417) ======================= q-point: (-0.12 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.191 ( -8.129 0.332 -0.293) 8.141 4.589 ( -16.633 -12.025 -0.168) 20.526 4.742 ( 0.612 -14.504 0.120) 14.518 5.007 ( -0.424 5.628 0.964) 5.726 5.703 ( -2.611 -2.639 -0.338) 3.727 6.662 ( 3.810 4.307 0.108) 5.751 7.361 ( 4.189 5.961 -0.080) 7.286 8.363 ( -8.453 -15.132 0.423) 17.338 9.821 ( 11.998 16.335 -1.569) 20.329 ======================= Grid point 390 (157/417) ======================= q-point: (-0.06 0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.029 ( -13.686 5.697 -0.876) 14.850 4.083 ( -21.756 -14.483 0.249) 26.137 4.628 ( 0.262 -12.442 -0.351) 12.450 5.074 ( -3.267 7.540 1.105) 8.291 5.724 ( 8.017 0.116 -0.219) 8.021 6.751 ( 1.422 4.009 0.460) 4.278 7.469 ( 2.632 3.912 -0.113) 4.717 8.076 ( -7.342 -15.077 0.326) 16.773 10.153 ( 9.514 13.210 -2.825) 16.523 ======================= Grid point 399 (158/417) ======================= q-point: ( 0.50 0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.951 ( 0.000 16.405 -1.102) 16.442 3.602 ( -0.000 12.670 0.396) 12.676 4.379 ( 0.000 -6.632 -0.463) 6.648 5.085 ( -0.000 8.241 0.791) 8.278 5.824 ( -0.000 -16.297 0.287) 16.300 6.874 ( -0.000 3.638 0.633) 3.693 7.568 ( 0.000 -0.541 -0.144) 0.559 7.723 ( 0.000 0.763 -0.306) 0.822 10.663 ( 0.000 0.192 -3.201) 3.207 ======================= Grid point 400 (159/417) ======================= q-point: ( 0.56 0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.080 ( 0.216 9.352 -0.420) 9.364 3.838 ( 14.740 7.697 0.191) 16.630 4.390 ( 7.643 -4.809 -0.166) 9.032 5.122 ( -3.545 3.594 1.152) 5.178 5.678 ( -0.813 -8.418 -0.180) 8.459 6.864 ( -4.140 1.518 0.234) 4.416 7.544 ( -2.627 0.207 -0.139) 2.639 7.825 ( 10.471 0.046 -0.081) 10.472 10.561 ( -10.961 0.649 -2.278) 11.214 ======================= Grid point 401 (160/417) ======================= q-point: (-0.38 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( 1.582 0.624 0.320) 1.730 4.229 ( 24.675 -0.173 -0.120) 24.676 4.524 ( 9.890 0.238 0.111) 9.893 5.048 ( -5.873 -0.836 0.805) 5.986 5.653 ( 1.903 0.397 -0.109) 1.947 6.778 ( -6.053 -0.295 -0.131) 6.062 7.476 ( -5.440 0.094 -0.044) 5.441 8.056 ( 15.606 -0.092 0.068) 15.607 10.296 ( -19.502 1.141 -1.248) 19.575 ======================= Grid point 402 (161/417) ======================= q-point: (-0.31 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.159 ( 4.037 -7.057 0.824) 8.172 4.588 ( 18.282 -9.046 0.243) 20.399 4.754 ( 12.460 9.155 -0.425) 15.468 4.953 ( -1.240 -3.671 -0.034) 3.875 5.704 ( 2.811 -0.945 0.322) 2.983 6.671 ( -5.890 0.907 -0.254) 5.965 7.365 ( -7.518 0.958 0.014) 7.579 8.345 ( 17.117 0.351 -0.093) 17.121 9.929 ( -23.523 1.993 -0.206) 23.609 ======================= Grid point 403 (162/417) ======================= q-point: (-0.25 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.159 ( 6.442 -11.178 0.982) 12.939 4.712 ( 3.527 -1.563 0.899) 3.961 4.880 ( -1.621 3.775 -1.354) 4.326 5.084 ( 17.400 -11.105 -0.569) 20.650 5.706 ( 2.410 -6.915 0.518) 7.342 6.612 ( -3.987 4.525 -0.085) 6.031 7.262 ( -6.179 3.964 0.004) 7.341 8.615 ( 13.254 -2.393 -0.701) 13.487 9.579 ( -19.139 6.325 0.950) 20.180 ======================= Grid point 404 (163/417) ======================= q-point: (-0.19 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.170 ( 7.125 -10.987 0.884) 13.125 4.705 ( -0.937 -4.047 0.814) 4.233 4.910 ( -0.753 6.161 -1.413) 6.365 5.072 ( 0.787 -21.557 -0.511) 21.577 5.707 ( 4.840 -6.012 0.502) 7.734 6.610 ( -2.125 5.770 -0.068) 6.149 7.260 ( -0.395 6.985 0.021) 6.997 8.635 ( -3.244 -11.920 -0.929) 12.388 9.526 ( 0.253 16.394 1.445) 16.460 ======================= Grid point 405 (164/417) ======================= q-point: (-0.12 -0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.186 ( 4.715 -7.128 0.574) 8.565 4.587 ( -1.977 -19.922 0.228) 20.021 4.743 ( -12.917 -7.348 -0.195) 14.862 5.016 ( 4.536 2.908 -0.653) 5.427 5.699 ( -0.768 -3.748 0.368) 3.843 6.663 ( 1.735 5.599 -0.192) 5.865 7.360 ( 3.096 6.575 0.049) 7.268 8.367 ( -9.234 -14.822 -0.284) 17.465 9.809 ( 8.966 17.914 0.749) 20.047 ======================= Grid point 406 (165/417) ======================= q-point: (-0.06 0.50 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.183 ( -0.688 -1.192 -0.000) 1.376 4.214 ( -12.315 -21.330 -0.000) 24.629 4.544 ( -4.428 -7.670 -0.000) 8.857 5.146 ( 3.959 6.857 -0.000) 7.917 5.640 ( -1.259 -2.181 -0.000) 2.519 6.761 ( 2.862 4.957 0.000) 5.724 7.470 ( 2.657 4.603 -0.000) 5.315 8.066 ( -8.137 -14.094 -0.000) 16.274 10.131 ( 8.357 14.475 -0.000) 16.715 ======================= Grid point 417 (166/417) ======================= q-point: (-0.44 -0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.132 ( -0.000 0.760 0.354) 0.838 3.744 ( 0.000 -0.295 -0.125) 0.321 4.298 ( -0.000 0.370 0.291) 0.471 5.179 ( -0.000 -0.652 1.057) 1.242 5.631 ( 0.000 0.143 -0.157) 0.213 6.912 ( 0.000 -0.391 -0.185) 0.432 7.569 ( 0.000 0.115 -0.056) 0.128 7.731 ( 0.000 0.149 -0.056) 0.159 10.661 ( 0.000 1.318 -1.645) 2.108 ======================= Grid point 418 (167/417) ======================= q-point: (-0.38 -0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.096 ( 0.123 -8.114 1.062) 8.184 3.833 ( 14.806 -7.916 -0.241) 16.791 4.397 ( 7.537 5.159 0.472) 9.145 5.116 ( -3.731 -4.463 0.620) 5.850 5.680 ( -0.612 8.457 0.029) 8.479 6.856 ( -4.074 -2.152 -0.514) 4.636 7.546 ( -2.636 -0.088 -0.005) 2.638 7.826 ( 10.344 0.059 0.028) 10.344 10.576 ( -10.986 1.876 -0.892) 11.181 ======================= Grid point 419 (168/417) ======================= q-point: (-0.31 -0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.001 ( 2.112 -14.575 1.376) 14.792 4.070 ( 23.681 -12.870 -0.056) 26.952 4.635 ( 11.409 7.572 0.237) 13.695 4.996 ( -4.266 -4.695 0.073) 6.344 5.726 ( -3.573 5.790 0.241) 6.808 6.757 ( -4.328 -1.221 -0.567) 4.532 7.482 ( -4.872 0.793 -0.073) 4.937 8.065 ( 15.871 1.151 -0.107) 15.913 10.327 ( -19.385 2.278 -0.059) 19.519 ======================= Grid point 420 (169/417) ======================= q-point: (-0.25 -0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.909 ( 5.849 -17.446 1.314) 18.448 4.357 ( 24.684 -15.184 -0.148) 28.981 4.793 ( -0.490 -7.300 0.766) 7.356 5.000 ( 7.155 10.749 -0.974) 12.949 5.651 ( -5.651 -4.542 0.325) 7.257 6.698 ( -2.551 1.615 -0.323) 3.037 7.406 ( -5.744 3.347 -0.221) 6.652 8.362 ( 15.431 1.656 -0.600) 15.531 9.990 ( -21.536 3.860 1.051) 21.904 ======================= Grid point 421 (170/417) ======================= q-point: (-0.19 -0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( 9.968 -16.892 1.142) 19.647 4.552 ( 14.575 -25.394 -1.029) 29.298 4.691 ( 2.782 -2.877 1.200) 4.178 5.182 ( -6.508 11.671 -1.131) 13.411 5.529 ( 5.459 -9.635 0.498) 11.085 6.687 ( -1.479 2.710 -0.134) 3.090 7.366 ( -3.846 6.099 -0.254) 7.214 8.540 ( 4.050 -4.414 -1.381) 6.148 9.762 ( -10.636 10.569 2.551) 15.210 ======================= Grid point 422 (171/417) ======================= q-point: (-0.12 -0.44 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.924 ( 12.505 -13.712 1.040) 18.587 4.366 ( 1.061 -27.928 -0.269) 27.950 4.800 ( 3.901 -4.047 0.679) 5.662 5.022 ( -8.435 0.114 -1.394) 8.550 5.649 ( 6.349 2.877 0.350) 6.979 6.698 ( -0.232 3.149 -0.313) 3.173 7.395 ( -0.115 6.241 -0.068) 6.242 8.385 ( -8.987 -12.415 -1.091) 15.365 9.875 ( 4.103 16.632 3.053) 17.401 ======================= Grid point 434 (172/417) ======================= q-point: (-0.38 -0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.981 ( -0.000 -15.585 1.658) 15.673 3.596 ( 0.000 -12.553 -0.110) 12.554 4.389 ( -0.000 6.609 0.492) 6.627 5.083 ( -0.000 -8.348 0.591) 8.369 5.821 ( 0.000 15.797 -0.029) 15.797 6.859 ( 0.000 -4.051 -0.766) 4.123 7.568 ( 0.000 0.329 -0.091) 0.341 7.727 ( -0.000 -0.593 0.065) 0.597 10.692 ( 0.000 2.396 -0.475) 2.442 ======================= Grid point 435 (173/417) ======================= q-point: (-0.31 -0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.808 ( 0.623 -20.333 1.787) 20.421 3.587 ( 14.633 -15.546 0.154) 21.350 4.531 ( 8.120 6.730 0.259) 10.550 4.971 ( -1.713 -10.705 0.473) 10.852 5.925 ( -6.523 13.186 -0.003) 14.711 6.790 ( -2.353 -3.265 -0.726) 4.090 7.554 ( -2.582 1.648 -0.306) 3.078 7.832 ( 11.697 0.917 -0.090) 11.734 10.619 ( -11.040 2.530 0.026) 11.326 ======================= Grid point 436 (174/417) ======================= q-point: (-0.25 -0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( 3.651 -22.146 1.481) 22.494 3.759 ( 23.344 -18.096 0.141) 29.537 4.723 ( 2.962 -4.121 0.792) 5.136 4.889 ( 8.843 -1.888 -0.286) 9.047 5.831 ( -13.569 3.278 -0.035) 13.959 6.736 ( -1.495 -0.423 -0.427) 1.611 7.519 ( -3.827 3.221 -0.545) 5.031 8.116 ( 16.305 4.926 -0.486) 17.039 10.381 ( -18.702 2.709 0.877) 18.917 ======================= Grid point 437 (175/417) ======================= q-point: (-0.19 -0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 8.802 -21.237 1.079) 23.014 3.971 ( 22.389 -22.981 -0.381) 32.086 4.608 ( 0.194 -11.754 1.070) 11.804 5.192 ( 16.902 6.433 -0.195) 18.086 5.555 ( -16.989 -3.203 -0.336) 17.292 6.719 ( -0.690 0.680 -0.126) 0.977 7.489 ( -3.803 4.776 -0.650) 6.140 8.411 ( 9.790 4.282 -1.282) 10.762 10.096 ( -16.914 5.417 2.625) 17.953 ======================= Grid point 438 (176/417) ======================= q-point: (-0.12 -0.38 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( 14.248 -18.128 0.911) 23.075 3.980 ( 9.539 -30.208 -0.601) 31.684 4.616 ( 10.478 -6.058 0.907) 12.137 5.189 ( -13.791 -11.503 -0.173) 17.960 5.561 ( 11.455 13.607 -0.461) 17.793 6.720 ( -0.112 0.987 -0.140) 1.004 7.483 ( -2.614 5.425 -0.489) 6.042 8.430 ( -7.234 -5.001 -1.932) 9.004 10.020 ( -2.656 12.391 4.740) 13.530 ======================= Grid point 451 (177/417) ======================= q-point: (-0.31 -0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( -0.000 -23.867 1.843) 23.938 3.290 ( -0.000 -17.834 0.380) 17.838 4.519 ( -0.000 5.693 0.103) 5.694 4.854 ( -0.000 -15.656 0.590) 15.667 6.128 ( -0.000 11.385 0.091) 11.386 6.773 ( 0.000 -3.042 -0.610) 3.103 7.629 ( 0.000 8.059 -0.808) 8.099 7.706 ( 0.000 -1.559 -0.104) 1.562 10.743 ( -0.000 2.609 0.130) 2.613 ======================= Grid point 452 (178/417) ======================= q-point: (-0.25 -0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( 1.528 -25.215 1.440) 25.302 3.234 ( 14.535 -19.923 0.393) 24.664 4.623 ( 2.800 -5.211 0.448) 5.932 4.699 ( 5.789 -9.745 0.131) 11.336 6.093 ( -11.310 1.682 0.195) 11.436 6.746 ( -0.633 -0.542 -0.304) 0.887 7.612 ( -3.958 3.083 -0.731) 5.070 7.918 ( 14.147 10.958 -0.661) 17.907 10.671 ( -11.010 2.380 0.538) 11.277 ======================= Grid point 453 (179/417) ======================= q-point: (-0.19 -0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 5.889 -24.403 0.830) 25.117 3.353 ( 21.849 -22.749 0.037) 31.542 4.442 ( 0.721 -20.946 0.708) 20.970 4.937 ( 16.029 2.966 0.131) 16.302 5.828 ( -16.196 -3.473 -0.141) 16.565 6.735 ( -0.680 0.489 0.007) 0.838 7.579 ( -2.666 2.256 -0.836) 3.591 8.303 ( 12.598 15.332 -0.964) 19.867 10.444 ( -17.005 2.643 1.934) 17.317 ======================= Grid point 454 (180/417) ======================= q-point: (-0.12 -0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( 12.511 -21.368 0.441) 24.765 3.452 ( 16.930 -28.329 -0.459) 33.005 4.329 ( 9.805 -16.943 0.798) 19.592 5.163 ( 4.504 -8.353 0.633) 9.511 5.601 ( -3.234 6.908 -0.869) 7.677 6.732 ( -0.460 0.802 0.124) 0.933 7.562 ( -1.684 2.503 -0.721) 3.102 8.533 ( -3.085 9.533 -2.280) 10.276 10.242 ( -9.896 6.663 5.113) 12.979 ======================= Grid point 468 (181/417) ======================= q-point: (-0.25 -0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( -0.000 -26.658 1.086) 26.680 2.895 ( -0.000 -21.986 0.400) 21.989 4.446 ( -0.000 -25.835 0.408) 25.838 4.612 ( -0.000 3.615 0.033) 3.615 6.177 ( -0.000 -6.679 0.610) 6.707 6.751 ( 0.000 0.541 -0.053) 0.544 7.664 ( 0.000 -2.405 -0.297) 2.424 7.949 ( 0.000 24.842 -1.149) 24.868 10.794 ( -0.000 2.362 0.292) 2.379 ======================= Grid point 469 (182/417) ======================= q-point: (-0.19 -0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 2.755 -26.390 0.452) 26.537 2.798 ( 14.318 -23.992 0.135) 27.940 4.172 ( 1.193 -29.595 0.331) 29.621 4.734 ( 10.033 2.577 0.181) 10.360 5.989 ( -9.689 -11.387 0.477) 14.959 6.755 ( -0.562 1.244 0.178) 1.376 7.619 ( -1.735 -1.304 -0.521) 2.232 8.317 ( 9.214 27.762 -0.327) 29.253 10.720 ( -10.875 2.094 0.753) 11.100 ======================= Grid point 470 (183/417) ======================= q-point: (-0.12 -0.25 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 8.889 -23.957 -0.150) 25.553 2.854 ( 19.292 -27.008 -0.294) 33.191 3.948 ( 8.150 -28.370 0.421) 29.520 4.960 ( 11.967 -1.229 0.468) 12.039 5.705 ( -8.044 -8.166 -0.209) 11.465 6.757 ( -0.945 1.651 0.300) 1.926 7.586 ( -0.691 -0.562 -0.597) 1.073 8.708 ( 2.250 24.785 -0.867) 24.902 10.514 ( -13.837 2.669 3.496) 14.519 ======================= Grid point 485 (184/417) ======================= q-point: (-0.19 -0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -0.000 -26.889 -0.020) 26.889 2.418 ( -0.000 -25.923 -0.003) 25.923 3.831 ( -0.000 -35.738 0.062) 35.738 4.665 ( -0.000 1.712 0.247) 1.729 5.925 ( -0.000 -17.631 0.852) 17.651 6.778 ( -0.000 2.011 0.304) 2.034 7.612 ( 0.000 -2.559 -0.075) 2.560 8.551 ( -0.000 33.766 1.404) 33.795 10.841 ( 0.000 2.477 -0.448) 2.517 ======================= Grid point 486 (185/417) ======================= q-point: (-0.12 -0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 4.386 -25.536 -0.595) 25.916 2.282 ( 14.057 -27.510 -0.258) 30.894 3.497 ( 5.432 -37.753 0.007) 38.142 4.766 ( 9.243 0.473 0.328) 9.261 5.689 ( -4.963 -18.085 0.603) 18.763 6.795 ( -0.764 2.472 0.356) 2.611 7.582 ( -0.478 -1.826 -0.054) 1.889 8.945 ( 3.764 32.754 3.034) 33.109 10.765 ( -10.609 2.170 -0.107) 10.829 ======================= Grid point 502 (186/417) ======================= q-point: (-0.12 -0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.000 -25.277 -0.815) 25.290 1.867 ( 0.000 -29.055 -0.276) 29.056 3.034 ( 0.000 -43.720 -0.284) 43.721 4.685 ( -0.000 0.068 0.316) 0.323 5.530 ( -0.000 -21.748 1.209) 21.781 6.830 ( -0.000 2.865 0.327) 2.883 7.568 ( -0.000 -1.872 0.589) 1.962 9.260 ( -0.000 32.930 8.416) 33.988 10.883 ( 0.000 3.108 -4.322) 5.323 ======================= Grid point 555 (187/417) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.167 ( -0.000 0.000 7.793) 7.793 0.167 ( -0.000 0.000 7.793) 7.793 0.324 ( -0.000 0.000 15.162) 15.162 4.643 ( 0.000 -0.000 -0.219) 0.219 4.643 ( 0.000 -0.000 -0.219) 0.219 6.936 ( 0.000 -0.000 -0.861) 0.861 7.533 ( 0.000 0.000 0.021) 0.021 7.533 ( -0.000 -0.000 0.021) 0.021 11.824 ( 0.000 -0.000 -0.035) 0.035 ======================= Grid point 556 (188/417) ======================= q-point: ( 0.19 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 5.529 3.192 12.328) 13.883 0.677 ( 26.468 15.282 2.647) 30.677 1.085 ( 44.824 25.879 1.434) 51.778 4.651 ( 0.750 0.433 -0.311) 0.920 4.804 ( 12.548 7.244 0.239) 14.491 6.918 ( -1.299 -0.750 -0.968) 1.785 7.555 ( 0.953 0.550 0.565) 1.237 8.782 ( 60.583 34.978 -54.046) 88.401 11.433 ( -28.575 -16.498 9.933) 34.458 ======================= Grid point 557 (189/417) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 14.439 8.336 7.093) 18.119 1.296 ( 26.326 15.199 1.803) 30.452 2.097 ( 42.311 24.428 0.602) 48.860 4.670 ( 0.871 0.503 -0.430) 1.093 5.169 ( 17.998 10.391 1.029) 20.807 6.873 ( -2.235 -1.291 -1.043) 2.784 7.577 ( 0.744 0.429 0.665) 1.086 9.576 ( 25.455 14.697 -33.648) 44.679 10.723 ( -33.928 -19.588 5.813) 39.606 ======================= Grid point 558 (190/417) ======================= q-point: ( 0.31 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 19.456 11.233 3.155) 22.687 1.893 ( 24.897 14.374 1.263) 28.777 3.023 ( 37.674 21.751 0.158) 43.503 4.680 ( -0.047 -0.027 -0.479) 0.482 5.600 ( 18.413 10.631 0.867) 21.280 6.814 ( -2.378 -1.373 -0.978) 2.914 7.594 ( 0.633 0.365 0.402) 0.834 9.645 ( -25.940 -14.976 9.057) 31.292 10.162 ( 0.309 0.178 -24.194) 24.197 ======================= Grid point 559 (191/417) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 21.697 12.527 0.530) 25.059 2.444 ( 22.550 13.019 0.671) 26.047 3.820 ( 31.246 18.040 -0.131) 36.080 4.659 ( -1.788 -1.032 -0.423) 2.107 5.993 ( 14.884 8.593 0.351) 17.190 6.766 ( -1.395 -0.805 -0.609) 1.722 7.612 ( 0.943 0.544 0.079) 1.092 8.845 ( -38.154 -22.028 7.773) 44.737 10.256 ( 7.418 4.283 -15.747) 17.926 ======================= Grid point 560 (192/417) ======================= q-point: ( 0.44 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 22.247 12.844 -1.135) 25.714 2.929 ( 19.321 11.155 0.159) 22.310 4.449 ( 23.255 13.426 -0.320) 26.854 4.594 ( -3.641 -2.102 -0.323) 4.216 6.247 ( 5.837 3.370 0.106) 6.741 6.753 ( 0.464 0.268 0.121) 0.550 7.639 ( 1.445 0.834 -0.101) 1.672 8.073 ( -28.557 -16.487 3.778) 33.190 10.346 ( 3.953 2.282 -7.810) 9.046 ======================= Grid point 561 (193/417) ======================= q-point: ( 0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 20.505 11.839 -1.869) 23.751 3.329 ( 15.197 8.774 -0.042) 17.548 4.494 ( -4.827 -2.787 -0.326) 5.583 4.888 ( 15.178 8.763 -0.439) 17.532 6.195 ( -10.744 -6.203 0.306) 12.409 6.793 ( 2.828 1.633 0.781) 3.357 7.636 ( -9.715 -5.609 1.101) 11.272 7.675 ( 1.614 0.932 -0.131) 1.869 10.393 ( 1.952 1.127 -2.918) 3.687 ======================= Grid point 562 (194/417) ======================= q-point: ( 0.56 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.986 ( 14.198 8.197 -1.615) 16.473 3.618 ( 9.436 5.448 0.149) 10.896 4.382 ( -4.238 -2.447 -0.528) 4.922 5.165 ( 9.583 5.533 -0.706) 11.088 5.852 ( -16.010 -9.244 0.067) 18.487 6.865 ( 2.513 1.451 0.782) 3.006 7.553 ( -0.052 -0.030 0.117) 0.131 7.708 ( 1.163 0.671 -0.064) 1.344 10.428 ( 1.598 0.923 0.490) 1.909 ======================= Grid point 563 (195/417) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.171 ( 1.163 0.672 -0.652) 1.493 3.731 ( -0.410 -0.237 0.210) 0.518 4.329 ( 0.531 0.306 -0.517) 0.801 5.298 ( -0.809 -0.467 -2.039) 2.243 5.613 ( -0.024 -0.014 0.334) 0.335 6.891 ( -0.628 -0.363 0.347) 0.804 7.563 ( 0.173 0.100 0.105) 0.226 7.725 ( 0.239 0.138 0.105) 0.296 10.477 ( 2.202 1.271 3.137) 4.038 ======================= Grid point 564 (196/417) ======================= q-point: (-0.31 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.025 ( -12.995 -7.503 -0.084) 15.005 3.604 ( -9.756 -5.633 -0.389) 11.272 4.399 ( 4.690 2.708 0.108) 5.416 5.144 ( -9.004 -5.198 -1.667) 10.530 5.831 ( 14.584 8.420 -0.556) 16.850 6.842 ( -3.285 -1.897 -0.104) 3.795 7.558 ( -0.184 -0.106 0.306) 0.373 7.719 ( -0.765 -0.442 0.371) 0.958 10.550 ( 2.816 1.626 5.123) 6.068 ======================= Grid point 565 (197/417) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( -20.803 -12.010 -0.239) 24.022 3.310 ( -15.238 -8.797 -0.781) 17.612 4.513 ( 4.750 2.743 0.426) 5.502 4.879 ( -14.354 -8.287 -0.833) 16.595 6.149 ( 10.423 6.017 -1.262) 12.101 6.767 ( -2.396 -1.383 -0.240) 2.777 7.612 ( 6.776 3.912 0.162) 7.826 7.694 ( -1.526 -0.881 0.592) 1.859 10.637 ( 2.979 1.720 6.363) 7.233 ======================= Grid point 566 (198/417) ======================= q-point: (-0.19 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( -23.530 -13.585 -0.479) 27.175 2.907 ( -19.361 -11.178 -0.701) 22.367 4.453 ( -22.753 -13.137 -0.239) 26.274 4.609 ( 3.374 1.948 0.259) 3.904 6.199 ( -5.716 -3.300 -1.482) 6.764 6.750 ( 0.629 0.363 -0.018) 0.727 7.656 ( -1.926 -1.112 0.523) 2.285 7.948 ( 22.601 13.049 -1.165) 26.124 10.726 ( 2.791 1.611 6.747) 7.478 ======================= Grid point 567 (199/417) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -23.665 -13.663 -0.322) 27.328 2.420 ( -22.688 -13.099 -0.273) 26.199 3.830 ( -31.080 -17.944 0.112) 35.888 4.667 ( 1.609 0.929 -0.095) 1.861 5.937 ( -15.298 -8.832 -1.390) 17.719 6.780 ( 1.842 1.064 -0.074) 2.128 7.611 ( -1.966 -1.135 0.049) 2.271 8.576 ( 30.738 17.747 -3.524) 35.668 10.809 ( 2.500 1.444 5.986) 6.646 ======================= Grid point 572 (200/417) ======================= q-point: ( 0.19 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -0.000 4.946 12.529) 13.470 0.673 ( -0.000 30.409 2.560) 30.517 1.099 ( -0.000 51.593 1.621) 51.618 4.650 ( 0.000 0.787 -0.335) 0.855 4.770 ( -0.000 11.953 0.196) 11.955 6.915 ( 0.000 -1.479 -1.053) 1.816 7.518 ( 0.000 -0.246 -0.372) 0.447 8.604 ( 0.000 62.062 -41.965) 74.918 11.517 ( -0.000 -24.370 5.918) 25.078 ======================= Grid point 573 (201/417) ======================= q-point: ( 0.25 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 6.646 10.171 8.999) 15.120 1.156 ( 16.625 27.798 2.043) 32.454 1.829 ( 23.976 42.509 0.852) 48.812 4.693 ( 1.528 3.119 -0.812) 3.567 4.998 ( 11.131 12.784 0.716) 16.966 6.883 ( -1.195 -2.004 -1.120) 2.588 7.546 ( 2.359 -0.550 0.127) 2.426 9.195 ( 22.765 27.163 -34.009) 49.119 11.069 ( -23.832 -22.249 4.723) 32.944 ======================= Grid point 574 (202/417) ======================= q-point: ( 0.31 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 13.779 13.551 4.746) 19.900 1.741 ( 18.267 26.565 1.584) 32.278 2.683 ( 30.271 32.034 0.336) 44.075 4.739 ( -1.454 6.091 -0.828) 6.316 5.367 ( 17.398 8.993 0.697) 19.597 6.830 ( -1.857 -2.107 -1.097) 3.016 7.575 ( 1.503 -0.348 0.406) 1.595 9.594 ( 14.550 -0.691 -12.318) 19.077 10.385 ( -30.882 -11.782 -5.591) 33.523 ======================= Grid point 575 (203/417) ======================= q-point: ( 0.38 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 18.013 14.581 1.608) 23.230 2.311 ( 16.661 25.681 0.974) 30.627 3.485 ( 29.860 23.481 -0.048) 37.986 4.753 ( -4.535 7.310 -0.661) 8.628 5.747 ( 18.426 3.390 0.242) 18.737 6.777 ( -1.541 -1.616 -0.837) 2.385 7.596 ( 1.075 -0.024 0.405) 1.149 9.301 ( -31.038 -22.705 9.784) 39.682 10.099 ( 4.905 5.544 -19.439) 20.800 ======================= Grid point 576 (204/417) ======================= q-point: ( 0.44 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 20.198 14.535 -0.449) 24.889 2.827 ( 13.826 24.318 0.323) 27.976 4.163 ( 25.535 15.830 -0.336) 30.046 4.721 ( -7.348 7.293 -0.393) 10.361 6.044 ( 15.173 -3.859 -0.100) 15.657 6.748 ( -0.135 -0.648 -0.269) 0.715 7.615 ( 1.019 -0.419 0.421) 1.180 8.535 ( -35.695 -12.045 4.913) 37.991 10.206 ( 8.246 -1.114 -9.587) 12.695 ======================= Grid point 577 (205/417) ======================= q-point: ( 0.50 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( 20.506 13.582 -1.557) 24.645 3.269 ( 10.203 22.373 -0.118) 24.590 4.601 ( -0.153 4.357 -0.498) 4.388 4.714 ( 9.751 11.250 -0.175) 14.888 6.149 ( 4.783 -12.123 -0.056) 13.032 6.759 ( 1.800 0.013 0.439) 1.852 7.606 ( -0.589 -4.185 0.652) 4.277 7.976 ( -22.909 4.319 1.531) 23.363 10.282 ( 6.830 -4.964 -3.681) 9.211 ======================= Grid point 578 (206/417) ======================= q-point: ( 0.56 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( 17.547 10.897 -1.748) 20.729 3.618 ( 5.589 19.826 -0.127) 20.599 4.509 ( -9.174 4.021 -0.301) 10.021 5.027 ( 11.941 5.416 -0.551) 13.123 5.962 ( -8.866 -14.557 -0.035) 17.045 6.808 ( 3.692 -0.842 0.748) 3.860 7.540 ( -0.454 -3.273 0.358) 3.324 7.826 ( -8.002 10.947 0.117) 13.560 10.329 ( 6.313 -6.662 -0.027) 9.178 ======================= Grid point 579 (207/417) ======================= q-point: ( 0.62 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.109 ( 8.471 4.971 -1.133) 9.887 3.836 ( -2.075 15.829 0.228) 15.966 4.406 ( -6.419 4.708 -0.579) 7.982 5.218 ( 6.936 -0.531 -1.391) 7.094 5.672 ( -8.377 -6.426 0.005) 10.558 6.852 ( 2.763 -3.022 0.549) 4.131 7.536 ( 1.797 -1.950 0.087) 2.653 7.822 ( -5.336 9.769 -0.008) 11.132 10.377 ( 6.896 -7.049 2.484) 10.170 ======================= Grid point 580 (208/417) ======================= q-point: (-0.31 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.135 ( -6.252 -3.708 -0.444) 7.282 3.828 ( -13.389 9.427 -0.011) 16.375 4.416 ( 0.089 8.303 -0.296) 8.309 5.191 ( -3.586 -7.154 -2.210) 8.302 5.675 ( 8.723 4.288 0.178) 9.722 6.838 ( -0.047 -4.523 0.188) 4.527 7.540 ( 1.055 -2.405 0.206) 2.634 7.825 ( -5.387 9.251 0.071) 10.706 10.446 ( 7.781 -6.926 4.204) 11.233 ======================= Grid point 581 (209/417) ======================= q-point: (-0.25 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.846 ( -17.634 -9.770 -0.434) 20.164 3.600 ( -20.214 5.106 -0.606) 20.857 4.530 ( 1.408 10.085 0.272) 10.186 5.002 ( -9.209 -7.581 -1.320) 12.001 5.933 ( 15.166 0.846 -0.576) 15.201 6.779 ( -1.472 -3.479 -0.042) 3.778 7.542 ( 2.221 -1.611 0.395) 2.772 7.827 ( -5.417 10.747 0.177) 12.037 10.532 ( 8.237 -6.812 5.096) 11.841 ======================= Grid point 582 (210/417) ======================= q-point: (-0.19 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( -22.839 -11.651 -0.617) 25.646 3.246 ( -24.579 2.385 -0.722) 24.705 4.627 ( -4.502 2.058 0.119) 4.952 4.705 ( -13.009 -2.171 -0.390) 13.194 6.105 ( 7.554 -9.306 -0.922) 12.021 6.743 ( 0.038 -0.671 -0.029) 0.672 7.599 ( 4.667 -1.963 0.506) 5.088 7.913 ( 2.266 18.046 -0.189) 18.188 10.624 ( 8.124 -6.840 4.986) 11.733 ======================= Grid point 583 (211/417) ======================= q-point: (-0.12 0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( -24.557 -11.099 -0.424) 26.952 2.800 ( -28.123 0.186 -0.360) 28.126 4.175 ( -26.393 -13.766 -0.172) 29.768 4.735 ( -2.663 10.100 -0.016) 10.445 5.996 ( -4.886 -14.388 -0.911) 15.222 6.756 ( 1.476 0.216 -0.075) 1.494 7.615 ( -0.045 -2.209 0.436) 2.253 8.321 ( 20.059 22.037 -1.250) 29.826 10.706 ( 7.635 -7.101 3.472) 10.990 ======================= Grid point 589 (212/417) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -0.000 14.249 7.758) 16.224 1.298 ( -0.000 30.318 1.838) 30.374 2.114 ( -0.000 48.838 0.667) 48.842 4.664 ( 0.000 0.768 -0.533) 0.934 5.098 ( -0.000 19.825 0.380) 19.829 6.866 ( 0.000 -2.484 -1.155) 2.739 7.524 ( 0.000 1.130 -0.170) 1.143 9.152 ( 0.000 18.356 -23.044) 29.461 11.064 ( 0.000 -21.077 -0.640) 21.086 ======================= Grid point 590 (213/417) ======================= q-point: ( 0.31 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 5.713 17.568 4.982) 19.133 1.741 ( 14.306 28.767 1.582) 32.167 2.692 ( 11.967 42.423 0.287) 44.080 4.737 ( 6.185 1.713 -0.916) 6.483 5.320 ( 2.824 18.161 0.607) 18.389 6.828 ( -0.979 -2.543 -1.122) 2.946 7.552 ( 1.310 1.144 0.225) 1.754 9.294 ( 11.358 -3.200 -9.768) 15.319 10.700 ( -19.109 -11.791 -6.782) 23.456 ======================= Grid point 591 (214/417) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 11.201 18.417 2.282) 21.676 2.313 ( 17.018 28.695 1.194) 33.383 3.330 ( 18.106 31.978 -0.143) 36.749 4.862 ( 3.231 5.992 -1.105) 6.896 5.547 ( 7.302 8.760 0.525) 11.416 6.780 ( -1.289 -2.051 -0.920) 2.591 7.584 ( 0.924 0.898 0.611) 1.426 9.309 ( 3.227 -23.920 4.846) 24.618 10.247 ( -19.744 3.897 -14.919) 25.051 ======================= Grid point 592 (215/417) ======================= q-point: ( 0.44 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 15.182 17.859 0.249) 23.441 2.880 ( 13.961 29.733 0.661) 32.854 3.930 ( 20.410 20.902 -0.507) 29.219 4.937 ( -4.325 10.854 -0.819) 11.713 5.741 ( 11.765 -3.796 0.237) 12.365 6.744 ( -0.612 -1.127 -0.494) 1.375 7.604 ( 0.351 0.095 0.842) 0.917 8.931 ( -20.051 -19.377 6.743) 28.688 10.074 ( -1.127 2.374 -12.152) 12.433 ======================= Grid point 593 (216/417) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 17.424 16.597 -0.987) 24.084 3.381 ( 9.055 30.070 0.132) 31.404 4.427 ( 18.291 10.760 -0.725) 21.233 4.925 ( -9.877 12.804 -0.245) 16.173 5.862 ( 11.377 -13.147 0.103) 17.387 6.737 ( 0.705 -0.440 0.053) 0.833 7.589 ( -1.165 -3.011 0.922) 3.357 8.438 ( -23.807 -0.967 2.742) 23.984 10.078 ( 6.038 -6.586 -5.240) 10.358 ======================= Grid point 594 (217/417) ======================= q-point: ( 0.56 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.610 ( 17.196 14.278 -1.467) 22.399 3.788 ( 3.997 28.784 -0.181) 29.061 4.697 ( -0.019 4.926 -0.617) 4.964 4.926 ( 1.350 9.761 0.091) 9.855 5.852 ( 3.673 -15.205 -0.045) 15.642 6.752 ( 1.688 -1.253 0.458) 2.152 7.516 ( -1.650 -5.194 0.597) 5.482 8.162 ( -15.566 11.673 0.609) 19.466 10.100 ( 8.228 -11.498 -0.964) 14.172 ======================= Grid point 595 (218/417) ======================= q-point: ( 0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.992 ( 12.387 9.750 -1.269) 15.815 4.086 ( -1.445 26.048 -0.074) 26.088 4.618 ( -10.827 6.271 -0.191) 12.513 5.082 ( 7.148 -0.297 -0.649) 7.184 5.717 ( -3.959 -7.685 -0.198) 8.647 6.767 ( 2.631 -3.699 0.494) 4.566 7.470 ( 1.809 -4.396 0.172) 4.757 8.081 ( -10.135 13.958 -0.036) 17.250 10.131 ( 9.785 -13.451 1.601) 16.710 ======================= Grid point 596 (219/417) ======================= q-point: (-0.31 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.171 ( 0.539 1.992 -0.725) 2.187 4.218 ( -12.661 21.148 0.277) 24.650 4.536 ( -4.126 8.148 -0.418) 9.143 5.116 ( 1.885 -7.201 -1.779) 7.653 5.644 ( -0.324 2.482 0.246) 2.515 6.767 ( 2.295 -5.409 0.307) 5.884 7.472 ( 2.868 -4.528 0.109) 5.361 8.063 ( -8.259 13.762 -0.208) 16.052 10.185 ( 11.283 -13.831 3.088) 18.115 ======================= Grid point 597 (220/417) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.034 ( -13.147 -5.468 -0.573) 14.250 4.074 ( -22.407 14.305 -0.259) 26.585 4.636 ( 0.838 13.109 0.150) 13.136 5.027 ( -2.647 -7.334 -1.653) 7.971 5.729 ( 7.008 0.020 0.077) 7.008 6.745 ( 0.996 -4.137 0.136) 4.257 7.476 ( 2.778 -3.937 0.267) 4.826 8.067 ( -7.258 14.290 -0.205) 16.029 10.264 ( 12.256 -13.526 3.617) 18.607 ======================= Grid point 598 (221/417) ======================= q-point: (-0.19 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.656 ( -21.030 -8.213 -0.716) 22.588 3.766 ( -27.182 10.826 -0.501) 29.263 4.734 ( -4.530 2.064 -0.155) 4.980 4.890 ( -6.580 4.942 -0.403) 8.239 5.832 ( 9.645 -10.344 -0.230) 14.145 6.731 ( 0.505 -1.289 0.065) 1.386 7.508 ( 4.345 -1.795 0.465) 4.724 8.112 ( -4.127 16.355 -0.151) 16.868 10.358 ( 12.326 -12.803 3.046) 18.032 ======================= Grid point 599 (222/417) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( -24.317 -7.329 -0.588) 25.404 3.354 ( -30.688 7.250 -0.251) 31.534 4.448 ( -18.650 -9.790 -0.511) 21.070 4.938 ( -5.271 15.544 0.000) 16.414 5.828 ( 5.190 -16.095 -0.157) 16.912 6.735 ( 0.883 -0.259 -0.028) 0.921 7.571 ( 3.261 -1.183 0.635) 3.527 8.298 ( 6.925 18.167 0.002) 19.442 10.449 ( 11.376 -11.700 0.945) 16.346 ======================= Grid point 606 (223/417) ======================= q-point: ( 0.31 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -0.000 20.706 3.530) 21.005 1.894 ( -0.000 28.124 1.273) 28.152 3.039 ( 0.000 43.240 0.164) 43.240 4.669 ( 0.000 0.019 -0.567) 0.568 5.523 ( -0.000 21.427 0.388) 21.430 6.807 ( 0.000 -2.502 -1.049) 2.713 7.560 ( -0.000 2.389 0.149) 2.393 9.089 ( 0.000 -15.130 -2.146) 15.281 10.740 ( 0.000 -6.410 -10.698) 12.472 ======================= Grid point 607 (224/417) ======================= q-point: ( 0.38 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 4.152 21.996 1.772) 22.455 2.304 ( 14.232 26.490 0.978) 30.087 3.493 ( 5.021 37.359 -0.111) 37.695 4.748 ( 8.798 -0.085 -0.710) 8.827 5.690 ( -4.168 17.559 0.393) 18.051 6.774 ( -0.708 -1.918 -0.842) 2.210 7.590 ( 0.344 2.209 0.396) 2.271 8.953 ( 7.319 -26.734 3.746) 27.970 10.543 ( -13.871 1.636 -12.721) 18.891 ======================= Grid point 608 (225/417) ======================= q-point: ( 0.44 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 8.355 21.654 0.312) 23.212 2.872 ( 19.536 26.226 0.729) 32.710 3.931 ( 7.582 28.014 -0.512) 29.026 4.937 ( 11.395 1.894 -0.873) 11.584 5.720 ( -7.048 7.801 0.482) 10.525 6.744 ( -0.783 -0.983 -0.487) 1.347 7.610 ( -0.247 0.844 0.784) 1.178 8.812 ( 5.371 -27.304 5.762) 28.417 10.262 ( -16.607 5.308 -11.587) 20.934 ======================= Grid point 609 (226/417) ======================= q-point: ( 0.50 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 11.919 20.257 -0.649) 23.513 3.469 ( 17.011 28.210 0.543) 32.947 4.300 ( 9.528 16.483 -0.885) 19.059 5.138 ( 4.705 8.608 -0.810) 9.843 5.630 ( -2.932 -6.436 0.756) 7.113 6.728 ( -0.174 -0.279 -0.088) 0.341 7.590 ( -1.784 -2.584 0.944) 3.279 8.640 ( -3.172 -13.100 4.106) 14.090 10.028 ( -9.285 -0.285 -7.502) 11.940 ======================= Grid point 610 (227/417) ======================= q-point: ( 0.56 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 13.844 17.929 -1.102) 22.678 3.996 ( 8.905 30.784 0.318) 32.048 4.583 ( 11.000 5.696 -0.960) 12.424 5.193 ( -11.852 12.747 0.056) 17.406 5.574 ( 9.900 -14.362 0.318) 17.446 6.726 ( 0.270 -0.912 0.182) 0.969 7.503 ( -3.133 -6.007 0.681) 6.809 8.494 ( -9.223 3.971 1.689) 10.183 9.885 ( 0.327 -9.474 -2.996) 9.942 ======================= Grid point 611 (228/417) ======================= q-point: ( 0.62 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( 12.594 14.114 -1.121) 18.949 4.369 ( 0.335 27.597 -0.080) 27.600 4.781 ( 4.541 5.062 -0.457) 6.815 5.054 ( -8.533 0.632 0.452) 8.569 5.639 ( 6.080 -3.619 -0.254) 7.080 6.708 ( 0.047 -3.516 0.262) 3.526 7.401 ( -0.579 -6.652 0.270) 6.683 8.410 ( -10.659 12.414 0.284) 16.364 9.824 ( 7.391 -15.524 0.170) 17.195 ======================= Grid point 612 (229/417) ======================= q-point: ( 0.69 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.162 ( 5.487 7.820 -0.835) 9.590 4.580 ( -1.239 18.561 -0.197) 18.604 4.752 ( -13.603 9.007 0.340) 16.318 5.015 ( 2.538 -2.889 -0.748) 3.917 5.690 ( -0.052 3.887 -0.130) 3.889 6.671 ( 1.644 -5.989 0.247) 6.216 7.360 ( 3.105 -6.660 0.063) 7.349 8.366 ( -10.063 14.576 -0.293) 17.715 9.828 ( 11.744 -17.618 1.855) 21.254 ======================= Grid point 613 (230/417) ======================= q-point: (-0.25 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.185 ( -7.474 0.097 -0.657) 7.504 4.592 ( -17.373 12.211 -0.011) 21.235 4.743 ( 1.866 14.332 0.227) 14.455 4.973 ( -2.373 -4.807 -1.125) 5.477 5.709 ( -2.061 2.513 0.016) 3.250 6.663 ( 3.498 -4.462 0.182) 5.673 7.364 ( 4.437 -5.978 0.091) 7.445 8.349 ( -8.699 14.671 -0.371) 17.060 9.887 ( 14.150 -17.079 2.243) 22.292 ======================= Grid point 614 (231/417) ======================= q-point: (-0.19 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.932 ( -17.877 -3.813 -0.769) 18.295 4.356 ( -25.544 13.284 -0.082) 28.792 4.807 ( -5.522 -3.660 -0.540) 6.647 4.988 ( 5.716 10.679 0.128) 12.114 5.656 ( -1.351 -7.041 -0.095) 7.170 6.693 ( 2.637 -1.173 0.116) 2.888 7.401 ( 5.428 -3.336 0.267) 6.377 8.356 ( -6.598 13.555 -0.079) 15.075 9.987 ( 14.899 -14.581 1.366) 20.891 ======================= Grid point 615 (232/417) ======================= q-point: (-0.12 0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( -22.902 -3.115 -0.777) 23.125 3.968 ( -31.012 7.533 0.163) 31.914 4.618 ( -10.333 -5.605 -0.829) 11.784 5.190 ( -2.349 18.054 0.204) 18.207 5.553 ( 5.326 -16.588 0.165) 17.423 6.718 ( 0.998 -0.201 0.058) 1.020 7.483 ( 5.847 -0.882 0.509) 5.935 8.401 ( -1.437 10.020 0.650) 10.143 10.114 ( 13.860 -10.329 -0.957) 17.313 ======================= Grid point 623 (233/417) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -0.000 23.799 0.664) 23.809 2.430 ( -0.000 24.895 0.673) 24.904 3.826 ( 0.000 35.385 -0.122) 35.386 4.654 ( 0.000 -1.352 -0.422) 1.417 5.920 ( -0.000 17.306 0.332) 17.309 6.762 ( 0.000 -1.229 -0.605) 1.370 7.614 ( -0.000 2.738 0.079) 2.739 8.605 ( -0.000 -31.244 4.757) 31.604 10.642 ( 0.000 2.737 -12.020) 12.328 ======================= Grid point 624 (234/417) ======================= q-point: ( 0.44 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 2.853 24.089 -0.265) 24.259 2.804 ( 14.538 23.163 0.502) 27.352 4.161 ( 0.813 29.337 -0.281) 29.350 4.723 ( 9.802 -2.077 -0.435) 10.029 5.989 ( -9.222 11.255 0.375) 14.555 6.748 ( -0.552 -0.297 -0.249) 0.674 7.633 ( -0.793 1.516 0.271) 1.733 8.393 ( 9.278 -29.330 4.425) 31.079 10.533 ( -11.502 3.964 -10.304) 15.943 ======================= Grid point 625 (235/417) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( 5.996 23.057 -0.786) 23.837 3.360 ( 22.328 22.245 0.467) 31.521 4.420 ( 0.109 20.798 -0.557) 20.806 4.929 ( 15.791 -1.947 -0.341) 15.914 5.840 ( -15.546 3.248 0.484) 15.889 6.737 ( -0.745 0.330 0.085) 0.820 7.604 ( -2.394 -2.433 0.663) 3.477 8.369 ( 13.336 -18.522 3.130) 23.037 10.280 ( -17.371 2.941 -7.743) 19.245 ======================= Grid point 626 (236/417) ======================= q-point: ( 0.56 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 8.856 20.763 -0.948) 22.592 3.987 ( 23.174 22.766 0.553) 32.490 4.577 ( -0.441 12.051 -0.766) 12.084 5.194 ( 16.974 -4.096 -0.011) 17.461 5.569 ( -16.806 1.387 0.453) 16.869 6.725 ( -0.838 -0.308 0.212) 0.918 7.509 ( -3.996 -5.547 0.501) 6.855 8.468 ( 10.426 -6.526 2.133) 12.484 9.967 ( -16.444 -1.351 -4.891) 17.209 ======================= Grid point 627 (237/417) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( 10.040 17.059 -0.881) 19.813 4.583 ( 14.545 26.371 0.768) 30.126 4.656 ( 3.111 2.981 -0.859) 4.393 5.215 ( -6.770 -12.218 0.816) 13.992 5.513 ( 5.509 9.740 -0.401) 11.198 6.692 ( -1.577 -2.828 0.139) 3.241 7.374 ( -4.103 -6.706 0.196) 7.864 8.585 ( 3.483 3.600 1.211) 5.153 9.681 ( -8.726 -8.628 -2.116) 12.453 ======================= Grid point 628 (238/417) ======================= q-point: ( 0.69 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.143 ( 7.448 11.578 -0.689) 13.784 4.684 ( -0.349 3.915 -0.409) 3.952 4.940 ( -2.771 -6.701 0.333) 7.259 5.090 ( 1.354 22.713 0.496) 22.759 5.693 ( 4.939 5.887 -0.340) 7.691 6.613 ( -1.993 -6.053 0.082) 6.373 7.260 ( -0.512 -7.216 0.032) 7.235 8.653 ( -4.945 11.899 0.127) 12.886 9.504 ( 3.304 -16.156 0.206) 16.492 ======================= Grid point 629 (239/417) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.283 ( -1.310 4.594 -0.562) 4.810 4.726 ( 1.424 2.247 0.164) 2.665 4.810 ( -1.493 -3.548 -0.519) 3.884 5.243 ( -13.070 19.947 0.549) 23.854 5.779 ( -0.577 2.908 -0.342) 2.985 6.551 ( 2.975 -5.291 0.116) 6.071 7.221 ( 3.916 -6.503 -0.032) 7.591 8.654 ( -9.774 14.217 -0.361) 17.256 9.478 ( 12.750 -17.598 1.118) 21.760 ======================= Grid point 630 (240/417) ======================= q-point: (-0.19 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.177 ( -12.506 -0.099 -0.698) 12.526 4.726 ( -3.121 2.974 -0.338) 4.324 4.863 ( 3.611 -0.889 0.246) 3.727 5.073 ( -17.754 9.433 0.507) 20.111 5.714 ( -7.286 -1.270 -0.304) 7.402 6.610 ( 5.817 -1.007 0.057) 5.904 7.262 ( 6.341 -3.344 0.033) 7.169 8.606 ( -9.158 9.376 0.143) 13.108 9.587 ( 15.958 -11.561 0.198) 19.706 ======================= Grid point 631 (241/417) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.888 ( -19.569 0.136 -0.872) 19.589 4.543 ( -29.049 0.025 0.796) 29.060 4.702 ( -3.777 0.684 -0.945) 3.954 5.172 ( 13.154 0.124 0.887) 13.184 5.533 ( -11.034 -0.061 -0.375) 11.040 6.686 ( 3.050 0.060 0.092) 3.052 7.364 ( 7.013 -0.220 0.195) 7.019 8.527 ( -6.093 0.942 1.020) 6.249 9.785 ( 15.211 -2.947 -1.914) 15.611 ======================= Grid point 640 (242/417) ======================= q-point: ( 0.44 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( 0.000 24.885 -0.862) 24.900 2.896 ( -0.000 21.458 0.413) 21.462 4.437 ( 0.000 25.711 -0.124) 25.711 4.604 ( 0.000 -3.455 -0.393) 3.478 6.177 ( -0.000 6.848 0.558) 6.870 6.754 ( -0.000 0.627 0.149) 0.644 7.664 ( 0.000 2.249 -0.294) 2.268 8.022 ( -0.000 -27.230 3.328) 27.433 10.636 ( 0.000 3.071 -9.012) 9.521 ======================= Grid point 641 (243/417) ======================= q-point: ( 0.50 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 1.819 24.188 -1.094) 24.281 3.235 ( 14.675 19.703 0.432) 24.571 4.606 ( 2.034 5.721 -0.563) 6.098 4.700 ( 6.455 9.527 0.136) 11.509 6.101 ( -11.256 -1.531 0.633) 11.377 6.760 ( -0.818 1.490 0.477) 1.765 7.629 ( -3.471 -2.869 0.263) 4.511 7.953 ( 14.193 -14.290 1.472) 20.194 10.538 ( -10.913 2.370 -7.279) 13.330 ======================= Grid point 642 (244/417) ======================= q-point: ( 0.56 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.590 ( 4.036 21.862 -0.974) 22.253 3.764 ( 23.614 17.940 0.431) 29.659 4.699 ( 2.683 4.243 -0.654) 5.063 4.906 ( 9.386 2.914 0.672) 9.851 5.836 ( -13.855 -3.968 0.311) 14.416 6.752 ( -1.879 0.856 0.489) 2.121 7.531 ( -3.859 -4.094 0.167) 5.628 8.140 ( 17.217 -6.582 0.992) 18.459 10.276 ( -18.400 1.215 -5.279) 19.181 ======================= Grid point 643 (245/417) ======================= q-point: ( 0.62 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.875 ( 6.128 17.764 -0.671) 18.803 4.363 ( 24.513 14.309 0.196) 28.385 4.776 ( 0.888 7.682 -0.238) 7.737 5.035 ( 6.706 -9.466 1.136) 11.656 5.640 ( -6.086 3.865 -0.309) 7.217 6.708 ( -3.023 -1.610 0.268) 3.435 7.409 ( -5.751 -3.903 -0.039) 6.951 8.389 ( 16.217 -2.940 1.008) 16.512 9.916 ( -21.057 -0.824 -3.306) 21.331 ======================= Grid point 644 (246/417) ======================= q-point: ( 0.69 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( 6.610 11.952 -0.345) 13.662 4.687 ( 3.354 1.834 -0.566) 3.864 4.925 ( -2.623 -5.648 1.236) 6.349 5.096 ( 18.573 12.245 0.124) 22.247 5.692 ( 2.389 7.041 -0.279) 7.440 6.614 ( -4.279 -4.643 0.032) 6.314 7.261 ( -6.173 -4.122 -0.046) 7.423 8.641 ( 13.558 1.272 0.814) 13.641 9.535 ( -18.422 -4.313 -1.594) 18.987 ======================= Grid point 645 (247/417) ======================= q-point: ( 0.75 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.314 ( 3.315 5.212 -0.155) 6.179 4.719 ( 0.615 1.555 -0.209) 1.686 4.799 ( -2.706 -5.492 0.241) 6.127 5.535 ( 9.030 17.071 0.396) 19.317 5.751 ( -0.205 -1.524 -0.316) 1.570 6.494 ( -2.625 -4.442 0.002) 5.160 7.144 ( -1.955 -3.447 -0.019) 3.963 8.883 ( 6.595 10.217 0.216) 12.162 9.208 ( -8.112 -12.174 -0.218) 14.631 ======================= Grid point 646 (248/417) ======================= q-point: (-0.19 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.332 ( -4.611 0.460 -0.304) 4.643 4.741 ( -0.411 -0.806 -0.376) 0.980 4.773 ( 4.261 1.111 0.445) 4.425 5.495 ( -19.460 -1.001 0.611) 19.496 5.782 ( 0.923 0.760 -0.448) 1.276 6.494 ( 5.220 -0.106 -0.015) 5.221 7.146 ( 4.070 0.057 -0.035) 4.071 8.861 ( -13.612 0.943 0.358) 13.649 9.230 ( 16.513 -1.552 -0.354) 16.589 ======================= Grid point 647 (249/417) ======================= q-point: (-0.12 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.178 ( -12.819 0.580 -0.680) 12.850 4.713 ( -3.027 -3.063 -0.744) 4.370 4.896 ( 5.059 2.608 1.436) 5.870 5.068 ( -18.572 -9.975 0.336) 21.083 5.712 ( -7.580 1.169 -0.401) 7.680 6.610 ( 5.978 0.972 0.040) 6.057 7.260 ( 6.197 3.179 -0.037) 6.965 8.625 ( -8.982 -8.559 0.918) 12.441 9.541 ( 14.805 8.367 -1.611) 17.082 ======================= Grid point 657 (250/417) ======================= q-point: ( 0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.535 ( 0.000 23.498 -1.164) 23.527 3.292 ( -0.000 17.936 0.531) 17.943 4.508 ( 0.000 -5.880 -0.536) 5.905 4.850 ( -0.000 15.956 0.329) 15.959 6.141 ( -0.000 -11.363 0.923) 11.400 6.797 ( -0.000 3.513 0.752) 3.592 7.653 ( -0.000 -10.385 0.645) 10.405 7.699 ( 0.000 1.521 -0.511) 1.604 10.631 ( 0.000 1.687 -6.411) 6.629 ======================= Grid point 658 (251/417) ======================= q-point: ( 0.56 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( 0.915 20.689 -0.893) 20.728 3.593 ( 14.572 15.669 0.516) 21.404 4.517 ( 8.135 -6.715 -0.515) 10.561 4.979 ( -1.240 11.162 0.869) 11.264 5.933 ( -7.041 -13.884 0.546) 15.577 6.814 ( -2.567 3.154 0.623) 4.114 7.557 ( -2.653 -2.379 -0.108) 3.565 7.832 ( 12.386 -1.387 -0.083) 12.463 10.531 ( -10.782 1.342 -5.115) 12.009 ======================= Grid point 659 (252/417) ======================= q-point: ( 0.62 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.969 ( 2.416 15.517 -0.418) 15.710 4.076 ( 23.485 12.736 0.289) 26.717 4.624 ( 11.365 -6.989 -0.405) 13.349 5.024 ( -3.444 4.338 1.637) 5.776 5.717 ( -4.115 -6.283 -0.254) 7.515 6.772 ( -4.621 0.756 0.300) 4.692 7.480 ( -4.830 -0.960 -0.194) 4.929 8.072 ( 16.460 -1.670 0.295) 16.547 10.267 ( -18.975 1.092 -3.590) 19.342 ======================= Grid point 660 (253/417) ======================= q-point: ( 0.69 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.146 ( 4.167 8.339 0.083) 9.322 4.580 ( 16.703 8.622 -0.205) 18.798 4.760 ( 14.559 -8.072 -0.103) 16.647 4.978 ( -1.896 1.347 1.392) 2.711 5.693 ( 2.908 1.737 -0.283) 3.400 6.675 ( -6.106 -1.355 0.006) 6.255 7.363 ( -7.473 -0.834 -0.097) 7.521 8.354 ( 17.448 -1.209 0.441) 17.495 9.896 ( -23.113 0.807 -2.094) 23.222 ======================= Grid point 661 (254/417) ======================= q-point: (-0.25 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.273 ( 4.907 0.821 0.418) 4.992 4.732 ( 1.255 2.413 -0.424) 2.753 4.797 ( -1.932 -2.924 0.666) 3.567 5.254 ( 24.349 -0.954 -0.407) 24.371 5.773 ( 2.433 0.697 0.261) 2.544 6.553 ( -6.191 -0.058 -0.079) 6.192 7.221 ( -7.651 0.099 0.023) 7.652 8.647 ( 17.340 -0.917 0.239) 17.366 9.499 ( -22.728 1.546 -0.779) 22.794 ======================= Grid point 662 (255/417) ======================= q-point: (-0.19 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.328 ( 2.990 -3.962 0.395) 4.979 4.737 ( -0.402 -1.058 0.481) 1.230 4.778 ( -1.243 4.697 -0.570) 4.892 5.503 ( 8.499 -17.460 -0.823) 19.436 5.776 ( 0.428 1.366 0.614) 1.558 6.494 ( -2.719 4.436 0.015) 5.203 7.146 ( -1.960 3.543 0.046) 4.049 8.865 ( 7.766 -10.911 -0.477) 13.401 9.226 ( -9.865 12.950 0.474) 16.286 ======================= Grid point 663 (256/417) ======================= q-point: (-0.12 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.298 ( -2.140 -3.706 -0.000) 4.280 4.726 ( -0.602 -1.043 -0.000) 1.204 4.819 ( 1.445 2.503 0.000) 2.890 5.230 ( -11.566 -20.033 -0.000) 23.132 5.788 ( -1.631 -2.825 -0.000) 3.262 6.548 ( 2.957 5.122 0.000) 5.915 7.222 ( 3.750 6.496 -0.000) 7.501 8.664 ( -8.486 -14.698 -0.000) 16.971 9.449 ( 10.008 17.334 -0.000) 20.015 ======================= Grid point 675 (257/417) ======================= q-point: ( 0.56 0.56 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.943 ( 0.000 16.746 -0.528) 16.754 3.606 ( -0.000 12.508 0.452) 12.516 4.375 ( 0.000 -6.436 -0.334) 6.445 5.096 ( -0.000 8.560 1.279) 8.655 5.828 ( -0.000 -16.767 0.452) 16.773 6.880 ( -0.000 3.370 0.411) 3.395 7.566 ( 0.000 -0.585 -0.230) 0.628 7.720 ( 0.000 0.902 -0.366) 0.974 10.624 ( 0.000 1.482 -4.482) 4.721 ======================= Grid point 676 (258/417) ======================= q-point: ( 0.62 0.56 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.078 ( 0.235 9.865 0.034) 9.868 3.839 ( 14.715 7.393 0.111) 16.468 4.389 ( 7.622 -4.455 0.053) 8.828 5.137 ( -3.521 3.542 1.805) 5.311 5.676 ( -0.948 -8.642 -0.184) 8.696 6.866 ( -4.148 1.198 0.027) 4.318 7.543 ( -2.618 0.300 -0.182) 2.641 7.824 ( 10.599 0.114 -0.087) 10.600 10.532 ( -10.768 1.813 -3.484) 11.461 ======================= Grid point 677 (259/417) ======================= q-point: (-0.31 -0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.148 ( 1.565 1.148 0.585) 2.027 4.227 ( 24.671 -0.316 -0.219) 24.674 4.525 ( 9.737 0.429 0.227) 9.749 5.059 ( -6.061 -1.537 1.464) 6.422 5.651 ( 1.968 0.734 -0.199) 2.110 6.776 ( -6.017 -0.545 -0.242) 6.047 7.475 ( -5.426 0.173 -0.081) 5.429 8.057 ( 15.677 -0.175 0.131) 15.678 10.278 ( -19.193 2.121 -2.315) 19.448 ======================= Grid point 678 (260/417) ======================= q-point: (-0.25 -0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.168 ( 3.959 -6.700 0.912) 7.836 4.590 ( 18.765 -9.086 0.159) 20.850 4.750 ( 11.897 9.189 -0.444) 15.039 4.955 ( -1.611 -4.188 0.497) 4.515 5.706 ( 2.907 -0.723 0.235) 3.004 6.668 ( -5.784 0.813 -0.270) 5.847 7.365 ( -7.492 0.949 -0.027) 7.552 8.344 ( 17.055 0.090 0.071) 17.055 9.922 ( -23.142 2.849 -1.076) 23.341 ======================= Grid point 679 (261/417) ======================= q-point: (-0.19 -0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.169 ( 6.307 -10.987 0.912) 12.701 4.720 ( 3.801 -1.391 0.686) 4.105 4.869 ( -1.947 3.160 -0.883) 3.815 5.078 ( 17.149 -10.827 -0.581) 20.289 5.711 ( 2.471 -6.920 0.442) 7.361 6.611 ( -3.872 4.519 -0.075) 5.952 7.262 ( -6.131 3.888 -0.015) 7.260 8.609 ( 12.990 -2.847 -0.452) 13.306 9.586 ( -18.701 7.227 0.401) 20.053 ======================= Grid point 692 (262/417) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( -0.000 1.396 0.654) 1.541 3.742 ( 0.000 -0.535 -0.228) 0.582 4.302 ( -0.000 0.674 0.535) 0.860 5.195 ( -0.000 -1.180 1.962) 2.289 5.629 ( 0.000 0.237 -0.294) 0.378 6.909 ( 0.000 -0.723 -0.342) 0.799 7.568 ( 0.000 0.211 -0.103) 0.235 7.730 ( 0.000 0.275 -0.104) 0.294 10.637 ( 0.000 2.450 -3.052) 3.914 ======================= Grid point 693 (263/417) ======================= q-point: (-0.31 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.107 ( 0.064 -7.590 1.148) 7.676 3.831 ( 14.833 -7.801 -0.209) 16.761 4.402 ( 7.428 5.102 0.530) 9.027 5.127 ( -3.886 -5.095 1.452) 6.570 5.680 ( -0.554 8.663 -0.077) 8.681 6.851 ( -4.026 -2.368 -0.546) 4.703 7.545 ( -2.634 -0.084 -0.085) 2.637 7.826 ( 10.361 0.076 -0.007) 10.361 10.559 ( -10.814 2.878 -2.398) 11.445 ======================= Grid point 694 (264/417) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.014 ( 1.995 -14.316 1.293) 14.512 4.070 ( 23.676 -12.729 0.062) 26.880 4.637 ( 11.284 7.600 0.089) 13.605 5.000 ( -4.568 -5.118 0.782) 6.905 5.728 ( -3.475 5.804 0.136) 6.767 6.752 ( -4.220 -1.282 -0.489) 4.438 7.481 ( -4.859 0.677 -0.166) 4.909 8.065 ( 15.823 1.005 -0.009) 15.855 10.319 ( -19.035 3.178 -1.521) 19.358 ======================= Grid point 695 (265/417) ======================= q-point: (-0.19 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.922 ( 5.733 -17.398 1.128) 18.352 4.356 ( 24.509 -15.381 -0.051) 28.936 4.800 ( -0.591 -6.999 0.746) 7.064 4.991 ( 6.900 10.676 -0.622) 12.727 5.654 ( -5.518 -4.658 0.223) 7.225 6.695 ( -2.418 1.652 -0.234) 2.938 7.404 ( -5.683 3.167 -0.263) 6.512 8.357 ( 15.201 1.306 -0.282) 15.259 9.995 ( -20.948 4.856 -0.170) 21.504 ======================= Grid point 709 (266/417) ======================= q-point: (-0.31 -0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.997 ( -0.000 -15.234 1.554) 15.313 3.596 ( -0.000 -12.302 0.061) 12.302 4.394 ( -0.000 6.403 0.400) 6.415 5.092 ( -0.000 -8.738 1.255) 8.827 5.822 ( 0.000 15.813 0.078) 15.813 6.852 ( 0.000 -4.131 -0.662) 4.183 7.567 ( 0.000 0.181 -0.204) 0.273 7.727 ( 0.000 -0.589 -0.081) 0.595 10.678 ( 0.000 3.330 -2.345) 4.072 ======================= Grid point 710 (267/417) ======================= q-point: (-0.25 -0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.825 ( 0.510 -20.236 1.543) 20.301 3.590 ( 14.607 -15.372 0.373) 21.209 4.532 ( 8.093 6.613 0.077) 10.451 4.978 ( -1.842 -10.933 0.943) 11.127 5.926 ( -6.526 13.171 0.175) 14.700 6.784 ( -2.303 -3.211 -0.530) 3.987 7.550 ( -2.553 1.409 -0.398) 2.943 7.831 ( 11.682 0.797 -0.150) 11.710 10.609 ( -10.808 3.405 -2.047) 11.515 ======================= Grid point 711 (268/417) ======================= q-point: (-0.19 -0.31 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( 3.511 -22.247 1.187) 22.554 3.762 ( 23.154 -18.123 0.344) 29.405 4.730 ( 3.452 -3.591 0.540) 5.011 4.888 ( 8.256 -2.369 0.043) 8.589 5.831 ( -13.629 3.169 0.088) 13.993 6.732 ( -1.409 -0.293 -0.260) 1.462 7.513 ( -3.782 2.997 -0.545) 4.856 8.112 ( 16.200 4.668 -0.186) 16.860 10.379 ( -18.107 3.697 -1.158) 18.516 ======================= Grid point 726 (269/417) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.604 ( -0.000 -23.968 1.503) 24.015 3.295 ( -0.000 -17.757 0.617) 17.768 4.519 ( 0.000 5.613 -0.098) 5.613 4.861 ( -0.000 -15.857 0.835) 15.878 6.131 ( -0.000 11.528 0.497) 11.539 6.768 ( 0.000 -2.897 -0.354) 2.919 7.621 ( 0.000 7.686 -0.697) 7.718 7.704 ( 0.000 -1.619 -0.324) 1.651 10.731 ( 0.000 3.458 -2.462) 4.244 ======================= Grid point 727 (270/417) ======================= q-point: (-0.19 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 1.418 -25.472 1.110) 25.536 3.239 ( 14.442 -20.016 0.603) 24.689 4.627 ( 3.428 -4.082 0.194) 5.334 4.701 ( 5.199 -10.958 0.281) 12.132 6.097 ( -11.531 1.768 0.562) 11.679 6.744 ( -0.604 -0.360 -0.140) 0.716 7.605 ( -4.018 3.080 -0.675) 5.108 7.913 ( 14.282 10.722 -0.265) 17.861 10.662 ( -10.584 3.306 -2.361) 11.337 ======================= Grid point 743 (271/417) ======================= q-point: (-0.19 -0.19 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( -0.000 -27.031 0.846) 27.045 2.901 ( -0.000 -22.190 0.597) 22.198 4.450 ( -0.000 -26.025 0.370) 26.028 4.611 ( 0.000 3.750 -0.123) 3.752 6.186 ( -0.000 -6.645 1.089) 6.733 6.750 ( 0.000 0.716 -0.011) 0.716 7.660 ( 0.000 -2.340 -0.443) 2.382 7.942 ( 0.000 25.185 -0.041) 25.185 10.778 ( 0.000 3.209 -3.399) 4.674 ======================= Grid point 830 (272/417) ======================= q-point: ( 0.19 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( -0.000 0.000 7.024) 7.024 0.242 ( -0.000 0.000 7.024) 7.024 0.471 ( -0.000 0.000 13.703) 13.703 4.640 ( 0.000 -0.000 -0.287) 0.287 4.640 ( 0.000 -0.000 -0.287) 0.287 6.926 ( 0.000 -0.000 -1.131) 1.131 7.533 ( 0.000 0.000 0.028) 0.028 7.533 ( -0.000 0.000 0.028) 0.028 11.824 ( 0.000 -0.000 -0.046) 0.046 ======================= Grid point 831 (273/417) ======================= q-point: ( 0.25 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 3.851 2.223 11.688) 12.505 0.706 ( 25.682 14.828 2.965) 29.803 1.102 ( 44.108 25.466 1.857) 50.965 4.648 ( 0.701 0.405 -0.376) 0.893 4.802 ( 12.988 7.499 -0.462) 15.005 6.907 ( -1.302 -0.752 -1.185) 1.914 7.559 ( 1.096 0.633 0.277) 1.295 8.362 ( 52.165 30.117 -30.540) 67.535 11.503 ( -25.702 -14.839 4.651) 30.040 ======================= Grid point 832 (274/417) ======================= q-point: ( 0.31 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 12.299 7.101 7.187) 15.917 1.315 ( 26.028 15.027 1.951) 30.118 2.105 ( 41.995 24.246 0.970) 48.501 4.665 ( 0.836 0.483 -0.517) 1.095 5.174 ( 18.265 10.546 -0.085) 21.091 6.861 ( -2.211 -1.276 -1.212) 2.826 7.581 ( 0.752 0.434 0.265) 0.908 9.256 ( 33.695 19.454 -28.602) 48.289 10.781 ( -36.967 -21.343 5.309) 43.015 ======================= Grid point 833 (275/417) ======================= q-point: ( 0.38 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 18.003 10.394 3.086) 21.016 1.906 ( 24.609 14.208 1.267) 28.444 3.026 ( 37.448 21.621 0.439) 43.244 4.675 ( -0.024 -0.014 -0.563) 0.564 5.603 ( 18.397 10.621 -0.178) 21.243 6.804 ( -2.256 -1.302 -1.055) 2.810 7.597 ( 0.571 0.330 0.146) 0.675 9.716 ( -2.997 -1.730 2.542) 4.294 9.945 ( -18.797 -10.852 -15.720) 26.800 ======================= Grid point 834 (276/417) ======================= q-point: ( 0.44 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 20.776 11.995 0.357) 23.993 2.450 ( 22.275 12.860 0.517) 25.726 3.819 ( 31.086 17.948 0.014) 35.895 4.654 ( -1.718 -0.992 -0.429) 2.029 5.992 ( 14.844 8.570 -0.503) 17.147 6.760 ( -1.134 -0.655 -0.585) 1.434 7.613 ( 0.880 0.508 0.091) 1.020 8.915 ( -39.918 -23.046 5.672) 46.441 10.115 ( 11.337 6.545 -11.477) 17.409 ======================= Grid point 835 (277/417) ======================= q-point: ( 0.50 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 21.752 12.559 -1.235) 25.148 2.929 ( 19.168 11.067 -0.119) 22.134 4.446 ( 23.152 13.367 -0.333) 26.735 4.592 ( -3.597 -2.077 -0.199) 4.159 6.245 ( 5.969 3.446 -0.626) 6.921 6.754 ( 0.815 0.470 0.132) 0.950 7.639 ( 1.398 0.807 0.107) 1.618 8.107 ( -29.647 -17.117 2.810) 34.349 10.284 ( 5.985 3.455 -4.215) 8.095 ======================= Grid point 836 (278/417) ======================= q-point: ( 0.56 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.562 ( 20.417 11.788 -1.834) 23.647 3.327 ( 15.258 8.809 -0.341) 17.621 4.491 ( -4.904 -2.831 -0.133) 5.664 4.882 ( 15.111 8.724 -0.634) 17.460 6.195 ( -10.560 -6.097 -0.356) 12.199 6.800 ( 2.975 1.718 0.649) 3.497 7.647 ( -10.424 -6.018 0.997) 12.078 7.675 ( 1.580 0.912 0.106) 1.827 10.378 ( 3.131 1.808 -0.084) 3.617 ======================= Grid point 837 (279/417) ======================= q-point: ( 0.62 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.970 ( 14.491 8.367 -1.551) 16.805 3.618 ( 9.642 5.567 -0.011) 11.134 4.377 ( -4.408 -2.545 -0.446) 5.110 5.156 ( 9.309 5.374 -1.160) 10.811 5.851 ( -16.008 -9.242 -0.293) 18.487 6.873 ( 2.434 1.405 0.683) 2.893 7.555 ( -0.207 -0.119 0.210) 0.318 7.708 ( 1.166 0.673 0.083) 1.349 10.443 ( 2.424 1.399 2.467) 3.731 ======================= Grid point 838 (280/417) ======================= q-point: (-0.31 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.163 ( 1.533 0.885 -0.853) 1.965 3.733 ( -0.551 -0.318 0.279) 0.694 4.323 ( 0.708 0.409 -0.680) 1.064 5.274 ( -1.139 -0.658 -2.635) 2.945 5.617 ( 0.057 0.033 0.420) 0.425 6.895 ( -0.820 -0.473 0.452) 1.049 7.564 ( 0.229 0.132 0.137) 0.298 7.726 ( 0.312 0.180 0.137) 0.386 10.514 ( 2.852 1.646 4.072) 5.237 ======================= Grid point 839 (281/417) ======================= q-point: (-0.25 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.021 ( -12.921 -7.460 -0.696) 14.936 3.600 ( -10.052 -5.804 -0.325) 11.612 4.399 ( 4.988 2.880 -0.081) 5.760 5.126 ( -8.529 -4.924 -1.863) 10.023 5.826 ( 14.173 8.183 -0.379) 16.370 6.843 ( -3.454 -1.994 0.194) 3.993 7.561 ( -0.098 -0.057 0.324) 0.344 7.723 ( -0.646 -0.373 0.317) 0.811 10.601 ( 3.296 1.903 4.861) 6.174 ======================= Grid point 840 (282/417) ======================= q-point: (-0.19 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( -20.803 -12.011 -0.939) 24.040 3.302 ( -15.306 -8.837 -0.755) 17.690 4.517 ( 4.798 2.770 0.282) 5.547 4.870 ( -14.014 -8.091 -0.928) 16.208 6.138 ( 10.180 5.877 -0.912) 11.790 6.766 ( -2.424 -1.399 0.057) 2.799 7.615 ( 6.581 3.799 0.482) 7.614 7.700 ( -1.464 -0.845 0.496) 1.762 10.694 ( 3.255 1.879 4.736) 6.046 ======================= Grid point 847 (283/417) ======================= q-point: ( 0.25 0.25 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -0.000 3.503 11.479) 12.001 0.701 ( -0.000 29.466 2.951) 29.613 1.116 ( -0.000 50.684 1.791) 50.716 4.647 ( 0.000 0.715 -0.387) 0.813 4.771 ( 0.000 12.252 0.030) 12.252 6.903 ( 0.000 -1.480 -1.219) 1.917 7.516 ( 0.000 -0.322 -0.050) 0.325 8.281 ( 0.000 53.195 -23.431) 58.127 11.557 ( -0.000 -23.163 2.454) 23.292 ======================= Grid point 848 (284/417) ======================= q-point: ( 0.31 0.25 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 5.315 8.321 8.540) 13.054 1.177 ( 16.473 27.478 2.169) 32.111 1.839 ( 23.833 42.073 1.062) 48.367 4.685 ( 1.499 2.920 -0.786) 3.376 5.003 ( 11.067 13.184 0.157) 17.214 6.870 ( -1.192 -1.987 -1.240) 2.628 7.547 ( 2.566 -0.570 0.132) 2.632 8.897 ( 23.239 33.233 -24.697) 47.481 11.105 ( -23.058 -25.155 2.599) 34.223 ======================= Grid point 849 (285/417) ======================= q-point: ( 0.38 0.25 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 12.330 12.296 4.517) 17.989 1.758 ( 18.023 26.385 1.555) 31.991 2.687 ( 30.151 31.700 0.555) 43.753 4.730 ( -1.276 5.880 -0.821) 6.073 5.370 ( 17.194 9.260 -0.136) 19.530 6.819 ( -1.794 -2.035 -1.146) 2.945 7.579 ( 1.513 -0.225 0.216) 1.545 9.458 ( 21.986 11.693 -13.749) 28.445 10.352 ( -35.462 -20.723 -1.160) 41.090 ======================= Grid point 850 (286/417) ======================= q-point: ( 0.44 0.25 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 16.954 13.879 1.400) 21.955 2.320 ( 16.348 25.530 0.835) 30.327 3.485 ( 29.765 23.208 0.118) 37.743 4.746 ( -4.347 7.225 -0.649) 8.457 5.746 ( 18.248 3.550 -0.503) 18.597 6.768 ( -1.362 -1.474 -0.799) 2.160 7.600 ( 0.988 0.214 0.316) 1.059 9.397 ( -34.328 -24.128 8.577) 42.827 9.915 ( 10.503 8.841 -15.995) 21.079 ======================= Grid point 851 (287/417) ======================= q-point: ( 0.50 0.25 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 19.520 14.209 -0.535) 24.150 2.829 ( 13.550 24.227 0.093) 27.759 4.160 ( 25.460 15.620 -0.249) 29.871 4.717 ( -7.174 7.319 -0.322) 10.254 6.040 ( 15.103 -3.634 -0.671) 15.549 6.745 ( 0.157 -0.480 -0.212) 0.548 7.620 ( 0.910 -0.107 0.484) 1.036 8.577 ( -37.061 -12.621 3.026) 39.268 10.129 ( 11.041 0.032 -5.331) 12.260 ======================= Grid point 852 (288/417) ======================= q-point: ( 0.56 0.25 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 20.181 13.532 -1.463) 24.342 3.267 ( 10.104 22.379 -0.392) 24.557 4.596 ( 0.469 4.279 -0.308) 4.316 4.711 ( 9.106 11.285 -0.252) 14.503 6.146 ( 4.847 -11.857 -0.558) 12.822 6.764 ( 2.066 0.105 0.362) 2.100 7.613 ( -0.610 -3.954 0.682) 4.059 7.989 ( -23.723 3.684 0.933) 24.026 10.261 ( 8.295 -4.435 -0.461) 9.418 ======================= Grid point 853 (289/417) ======================= q-point: ( 0.62 0.25 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.779 ( 17.577 11.050 -1.547) 20.820 3.616 ( 5.750 19.922 -0.352) 20.738 4.507 ( -9.306 3.972 -0.116) 10.119 5.020 ( 11.709 5.445 -0.848) 12.941 5.960 ( -8.867 -14.489 -0.407) 16.992 6.815 ( 3.753 -0.871 0.565) 3.894 7.544 ( -0.669 -3.437 0.410) 3.526 7.827 ( -8.140 10.870 0.127) 13.581 10.340 ( 7.214 -6.435 2.208) 9.916 ======================= Grid point 854 (290/417) ======================= q-point: ( 0.69 0.25 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.097 ( 8.736 5.203 -1.073) 10.225 3.838 ( -1.880 15.913 0.177) 16.025 4.400 ( -6.613 4.700 -0.566) 8.133 5.201 ( 6.226 -0.744 -1.929) 6.560 5.672 ( -8.036 -6.185 0.027) 10.141 6.858 ( 2.695 -3.125 0.497) 4.157 7.537 ( 1.768 -1.972 0.147) 2.653 7.822 ( -5.299 9.687 0.022) 11.042 10.408 ( 7.547 -6.991 3.652) 10.917 ======================= Grid point 855 (291/417) ======================= q-point: (-0.25 0.25 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.128 ( -6.155 -3.608 -0.807) 7.181 3.828 ( -13.698 9.251 0.073) 16.530 4.412 ( 0.372 8.544 -0.440) 8.563 5.167 ( -3.304 -6.819 -2.322) 7.925 5.677 ( 8.338 4.167 0.200) 9.324 6.841 ( -0.156 -4.627 0.371) 4.645 7.542 ( 1.142 -2.366 0.194) 2.634 7.826 ( -5.259 9.149 0.061) 10.553 10.489 ( 8.268 -7.029 4.193) 11.634 ======================= Grid point 856 (292/417) ======================= q-point: (-0.19 0.25 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.838 ( -17.679 -9.726 -1.065) 20.206 3.594 ( -20.418 5.035 -0.530) 21.036 4.532 ( 1.555 10.204 0.108) 10.322 4.989 ( -8.828 -7.324 -1.250) 11.539 5.929 ( 14.834 0.903 -0.372) 14.866 6.780 ( -1.564 -3.531 0.261) 3.871 7.546 ( 2.322 -1.576 0.433) 2.839 7.829 ( -5.278 10.568 0.183) 11.814 10.578 ( 8.542 -7.135 3.841) 11.774 ======================= Grid point 864 (293/417) ======================= q-point: ( 0.31 0.31 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -0.000 11.991 7.334) 14.056 1.317 ( -0.000 29.968 1.951) 30.032 2.121 ( -0.000 48.463 0.765) 48.469 4.659 ( 0.000 0.708 -0.524) 0.880 5.102 ( -0.000 19.891 0.419) 19.896 6.854 ( 0.000 -2.447 -1.226) 2.737 7.525 ( -0.000 1.161 0.270) 1.192 8.948 ( 0.000 26.502 -17.016) 31.494 11.050 ( 0.000 -25.518 -1.949) 25.592 ======================= Grid point 865 (294/417) ======================= q-point: ( 0.38 0.31 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 5.104 15.780 4.649) 17.224 1.757 ( 14.264 28.471 1.564) 31.883 2.695 ( 11.881 42.116 0.393) 43.761 4.728 ( 5.914 1.757 -0.867) 6.230 5.326 ( 2.845 18.169 0.453) 18.396 6.816 ( -0.951 -2.449 -1.131) 2.861 7.555 ( 1.407 1.212 0.395) 1.899 9.207 ( 12.978 6.575 -7.340) 16.295 10.631 ( -19.555 -17.897 -6.784) 27.363 ======================= Grid point 866 (295/417) ======================= q-point: ( 0.44 0.31 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 10.468 17.345 2.019) 20.359 2.325 ( 16.854 28.487 1.076) 33.117 3.329 ( 18.011 31.680 -0.019) 36.442 4.852 ( 3.285 5.958 -0.999) 6.877 5.550 ( 7.076 8.945 0.150) 11.406 6.771 ( -1.188 -1.890 -0.861) 2.393 7.590 ( 0.989 1.063 0.546) 1.552 9.366 ( 8.003 -20.572 6.470) 23.003 10.095 ( -22.883 2.805 -14.894) 27.447 ======================= Grid point 867 (296/417) ======================= q-point: ( 0.50 0.31 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 14.588 17.343 0.145) 22.663 2.886 ( 13.682 29.669 0.480) 32.676 3.926 ( 20.378 20.615 -0.364) 28.989 4.929 ( -4.042 10.791 -0.702) 11.545 5.741 ( 11.504 -3.410 -0.118) 12.000 6.739 ( -0.428 -0.947 -0.411) 1.118 7.612 ( 0.362 0.286 0.751) 0.881 8.996 ( -22.377 -20.417 5.734) 30.830 9.962 ( 2.636 4.255 -9.516) 10.752 ======================= Grid point 868 (297/417) ======================= q-point: ( 0.56 0.31 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( 17.043 16.453 -0.884) 23.705 3.381 ( 8.780 30.142 -0.083) 31.395 4.421 ( 18.286 10.550 -0.577) 21.119 4.923 ( -9.577 12.876 -0.179) 16.048 5.862 ( 11.201 -12.802 -0.178) 17.011 6.737 ( 0.920 -0.336 0.062) 0.982 7.598 ( -1.215 -2.959 0.831) 3.305 8.460 ( -25.108 -1.224 1.486) 25.182 10.040 ( 8.380 -6.290 -2.156) 10.698 ======================= Grid point 869 (298/417) ======================= q-point: ( 0.62 0.31 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.597 ( 17.054 14.356 -1.209) 22.325 3.785 ( 3.899 28.912 -0.374) 29.176 4.692 ( 0.503 4.809 -0.376) 4.850 4.925 ( 0.819 9.987 -0.150) 10.021 5.851 ( 3.561 -15.104 -0.239) 15.520 6.756 ( 1.829 -1.275 0.318) 2.252 7.522 ( -1.830 -5.351 0.556) 5.682 8.165 ( -15.959 11.607 0.127) 19.734 10.102 ( 9.487 -11.560 1.309) 15.012 ======================= Grid point 870 (299/417) ======================= q-point: ( 0.69 0.31 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.980 ( 12.477 9.922 -1.030) 15.975 4.084 ( -1.243 26.163 -0.181) 26.193 4.617 ( -10.998 6.329 -0.033) 12.689 5.072 ( 6.616 -0.267 -1.180) 6.726 5.715 ( -3.856 -7.596 -0.118) 8.519 6.772 ( 2.666 -3.780 0.344) 4.638 7.473 ( 1.711 -4.481 0.227) 4.802 8.080 ( -10.185 13.861 -0.170) 17.201 10.154 ( 10.526 -13.670 2.898) 17.495 ======================= Grid point 871 (300/417) ======================= q-point: (-0.25 0.31 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.163 ( 0.634 2.097 -0.799) 2.332 4.221 ( -12.701 21.136 0.304) 24.660 4.532 ( -4.169 8.344 -0.411) 9.337 5.096 ( 1.523 -6.922 -1.972) 7.357 5.646 ( -0.194 2.414 0.272) 2.437 6.770 ( 2.279 -5.495 0.336) 5.958 7.473 ( 2.898 -4.539 0.117) 5.387 8.060 ( -8.197 13.644 -0.210) 15.918 10.218 ( 11.736 -14.212 3.318) 18.727 ======================= Grid point 872 (301/417) ======================= q-point: (-0.19 0.31 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.026 ( -13.209 -5.433 -1.007) 14.318 4.072 ( -22.657 14.218 -0.174) 26.750 4.637 ( 0.937 13.371 0.044) 13.404 5.011 ( -2.400 -6.963 -1.337) 7.486 5.729 ( 6.833 -0.029 -0.022) 6.833 6.748 ( 0.962 -4.218 0.338) 4.339 7.479 ( 2.895 -3.909 0.235) 4.870 8.065 ( -7.153 14.194 -0.098) 15.895 10.297 ( 12.479 -14.151 2.766) 19.069 ======================= Grid point 881 (302/417) ======================= q-point: ( 0.38 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -0.000 19.003 3.265) 19.282 1.907 ( -0.000 27.793 1.260) 27.821 3.040 ( 0.000 43.013 0.216) 43.013 4.664 ( 0.000 0.048 -0.482) 0.484 5.527 ( -0.000 21.360 0.526) 21.367 6.796 ( 0.000 -2.354 -1.014) 2.563 7.563 ( -0.000 2.315 0.403) 2.350 9.080 ( -0.000 -8.660 0.493) 8.674 10.623 ( 0.000 -9.669 -12.163) 15.538 ======================= Grid point 882 (303/417) ======================= q-point: ( 0.44 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 3.944 20.760 1.582) 21.191 2.313 ( 14.232 26.205 0.944) 29.835 3.493 ( 4.914 37.183 -0.051) 37.506 4.741 ( 8.584 0.034 -0.612) 8.606 5.694 ( -4.179 17.496 0.456) 17.993 6.766 ( -0.667 -1.702 -0.766) 1.982 7.594 ( 0.518 2.153 0.405) 2.252 9.003 ( 8.179 -25.096 6.074) 27.085 10.404 ( -14.020 2.114 -14.470) 20.259 ======================= Grid point 883 (304/417) ======================= q-point: ( 0.50 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 8.097 20.942 0.265) 22.455 2.879 ( 19.496 26.069 0.661) 32.560 3.927 ( 7.418 27.867 -0.384) 28.840 4.929 ( 11.240 2.069 -0.727) 11.452 5.724 ( -6.999 7.873 0.383) 10.541 6.739 ( -0.701 -0.744 -0.404) 1.099 7.617 ( -0.063 0.875 0.600) 1.063 8.876 ( 5.550 -28.983 6.764) 30.275 10.141 ( -15.720 7.848 -11.989) 21.271 ======================= Grid point 884 (305/417) ======================= q-point: ( 0.56 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 11.699 19.967 -0.512) 23.148 3.474 ( 16.872 28.275 0.403) 32.929 4.292 ( 9.434 16.333 -0.649) 18.873 5.130 ( 4.815 8.646 -0.617) 9.915 5.636 ( -2.977 -6.128 0.503) 6.831 6.727 ( -0.082 -0.118 -0.052) 0.153 7.599 ( -1.739 -2.631 0.722) 3.235 8.679 ( -4.319 -14.050 3.529) 15.117 9.958 ( -6.970 0.757 -6.059) 9.267 ======================= Grid point 885 (306/417) ======================= q-point: ( 0.62 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 13.701 17.905 -0.815) 22.561 3.998 ( 8.612 31.034 0.115) 32.207 4.575 ( 11.090 5.596 -0.687) 12.441 5.193 ( -11.395 12.978 0.020) 17.270 5.576 ( 9.464 -14.370 0.158) 17.207 6.728 ( 0.341 -0.893 0.129) 0.965 7.509 ( -3.210 -6.191 0.521) 6.994 8.507 ( -10.184 3.996 0.858) 10.973 9.864 ( 2.365 -9.670 -1.115) 10.017 ======================= Grid point 886 (307/417) ======================= q-point: ( 0.69 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( 12.560 14.213 -0.794) 18.984 4.368 ( 0.164 27.648 -0.149) 27.649 4.777 ( 4.968 5.219 -0.297) 7.212 5.056 ( -9.120 0.864 -0.046) 9.161 5.637 ( 6.079 -3.706 -0.122) 7.121 6.710 ( 0.109 -3.574 0.148) 3.579 7.404 ( -0.658 -6.790 0.257) 6.827 8.410 ( -11.023 12.456 -0.181) 16.634 9.832 ( 8.564 -15.944 1.491) 18.160 ======================= Grid point 887 (308/417) ======================= q-point: ( 0.75 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.155 ( 5.507 7.913 -0.682) 9.665 4.578 ( -1.032 18.408 -0.078) 18.437 4.755 ( -13.871 9.178 0.322) 16.636 5.005 ( 2.116 -2.406 -1.159) 3.407 5.690 ( 0.083 3.774 0.020) 3.775 6.673 ( 1.691 -6.040 0.188) 6.275 7.361 ( 3.082 -6.733 0.088) 7.406 8.363 ( -10.094 14.526 -0.412) 17.694 9.849 ( 12.275 -18.119 2.296) 22.006 ======================= Grid point 888 (309/417) ======================= q-point: (-0.19 0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.177 ( -7.552 0.124 -0.851) 7.601 4.591 ( -17.386 12.014 -0.077) 21.133 4.746 ( 2.045 14.548 0.361) 14.696 4.962 ( -2.736 -4.159 -0.891) 5.057 5.708 ( -2.023 2.349 -0.117) 3.103 6.665 ( 3.514 -4.537 0.244) 5.744 7.364 ( 4.515 -5.995 0.064) 7.505 8.346 ( -8.606 14.700 -0.233) 17.035 9.907 ( 14.271 -17.811 1.789) 22.894 ======================= Grid point 898 (310/417) ======================= q-point: ( 0.44 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -0.000 22.768 0.639) 22.777 2.437 ( -0.000 24.663 0.727) 24.673 3.825 ( 0.000 35.292 -0.078) 35.292 4.650 ( 0.000 -1.323 -0.356) 1.370 5.925 ( -0.000 17.270 0.572) 17.279 6.756 ( 0.000 -0.944 -0.529) 1.082 7.615 ( -0.000 2.539 0.054) 2.540 8.662 ( -0.000 -31.728 6.367) 32.361 10.510 ( 0.000 4.746 -13.880) 14.669 ======================= Grid point 899 (311/417) ======================= q-point: ( 0.50 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 2.830 23.409 -0.119) 23.579 2.810 ( 14.540 23.024 0.598) 27.237 4.159 ( 0.698 29.307 -0.190) 29.316 4.719 ( 9.746 -2.005 -0.387) 9.957 5.994 ( -9.278 11.290 0.564) 14.624 6.745 ( -0.537 0.031 -0.203) 0.575 7.635 ( -0.486 1.453 0.080) 1.534 8.443 ( 9.247 -31.008 5.163) 32.767 10.421 ( -11.014 6.256 -11.406) 17.045 ======================= Grid point 900 (312/417) ======================= q-point: ( 0.56 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 5.978 22.722 -0.497) 23.501 3.365 ( 22.337 22.194 0.521) 31.493 4.416 ( -0.062 20.806 -0.354) 20.809 4.926 ( 15.750 -1.694 -0.289) 15.843 5.845 ( -15.534 3.256 0.490) 15.879 6.737 ( -0.761 0.589 0.073) 0.965 7.610 ( -2.239 -2.480 0.378) 3.363 8.402 ( 13.354 -20.105 3.241) 24.353 10.200 ( -16.374 4.586 -7.876) 18.739 ======================= Grid point 901 (313/417) ======================= q-point: ( 0.62 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 8.828 20.686 -0.566) 22.498 3.993 ( 23.211 22.757 0.448) 32.509 4.571 ( -0.623 12.190 -0.430) 12.213 5.194 ( 16.937 -3.511 -0.034) 17.297 5.573 ( -16.781 0.993 0.350) 16.814 6.727 ( -0.890 -0.208 0.155) 0.927 7.513 ( -3.989 -5.768 0.275) 7.018 8.488 ( 10.246 -7.161 1.816) 12.631 9.920 ( -15.063 -0.722 -4.261) 15.671 ======================= Grid point 902 (314/417) ======================= q-point: ( 0.69 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( 9.997 17.132 -0.477) 19.841 4.589 ( 14.782 26.489 0.417) 30.337 4.649 ( 2.726 3.185 -0.463) 4.218 5.222 ( -6.910 -12.254 0.438) 14.075 5.510 ( 5.555 9.737 -0.219) 11.212 6.693 ( -1.615 -2.847 0.079) 3.274 7.376 ( -4.088 -6.868 0.106) 7.994 8.594 ( 2.907 3.661 0.676) 4.724 9.665 ( -7.184 -8.872 -1.167) 11.475 ======================= Grid point 903 (315/417) ======================= q-point: ( 0.75 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( 7.386 11.700 -0.388) 13.842 4.682 ( -0.216 3.892 -0.098) 3.900 4.941 ( -3.260 -6.392 -0.227) 7.179 5.094 ( 1.427 22.770 0.318) 22.817 5.690 ( 4.946 5.784 -0.146) 7.612 6.614 ( -1.947 -6.088 0.052) 6.392 7.260 ( -0.521 -7.300 0.043) 7.319 8.653 ( -5.417 12.035 -0.262) 13.201 9.509 ( 4.362 -16.659 0.841) 17.241 ======================= Grid point 904 (316/417) ======================= q-point: (-0.19 0.44 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.278 ( -1.460 4.675 -0.534) 4.927 4.728 ( 1.601 2.357 0.327) 2.868 4.804 ( -1.741 -3.439 -0.649) 3.909 5.249 ( -13.125 20.244 0.520) 24.132 5.776 ( -0.529 2.710 -0.329) 2.780 6.553 ( 3.006 -5.347 0.105) 6.136 7.221 ( 3.923 -6.537 -0.030) 7.624 8.650 ( -9.697 14.351 -0.322) 17.323 9.489 ( 12.879 -18.221 1.024) 22.336 ======================= Grid point 915 (317/417) ======================= q-point: ( 0.50 0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 0.000 24.409 -0.489) 24.414 2.901 ( -0.000 21.406 0.616) 21.415 4.436 ( 0.000 25.797 -0.015) 25.797 4.600 ( 0.000 -3.515 -0.416) 3.540 6.185 ( -0.000 6.956 0.875) 7.010 6.755 ( -0.000 1.029 0.124) 1.037 7.661 ( 0.000 2.106 -0.440) 2.151 8.057 ( -0.000 -28.937 3.436) 29.140 10.539 ( 0.000 5.112 -9.996) 11.227 ======================= Grid point 916 (318/417) ======================= q-point: ( 0.56 0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 1.860 23.953 -0.576) 24.032 3.240 ( 14.641 19.691 0.633) 24.546 4.601 ( 2.154 5.168 -0.460) 5.618 4.701 ( 6.345 10.276 0.181) 12.078 6.108 ( -11.440 -1.481 0.840) 11.566 6.764 ( -0.883 1.784 0.364) 2.023 7.631 ( -3.251 -2.727 -0.009) 4.243 7.968 ( 14.312 -15.898 1.475) 21.442 10.460 ( -10.446 3.950 -7.871) 13.663 ======================= Grid point 917 (319/417) ======================= q-point: ( 0.62 0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 4.087 21.829 -0.424) 22.213 3.769 ( 23.551 17.890 0.529) 29.580 4.693 ( 2.897 3.969 -0.431) 4.933 4.913 ( 9.242 3.693 0.623) 9.972 5.840 ( -14.081 -4.182 0.379) 14.693 6.756 ( -1.985 0.952 0.330) 2.226 7.532 ( -3.838 -4.305 -0.035) 5.767 8.150 ( 17.574 -7.235 0.944) 19.028 10.221 ( -17.649 2.259 -5.460) 18.612 ======================= Grid point 918 (320/417) ======================= q-point: ( 0.69 0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.871 ( 6.142 17.874 -0.175) 18.901 4.364 ( 24.282 14.083 0.189) 28.072 4.775 ( 1.399 7.558 -0.043) 7.686 5.046 ( 6.297 -8.750 0.890) 10.817 5.637 ( -6.193 3.638 -0.187) 7.185 6.711 ( -3.125 -1.637 0.144) 3.530 7.408 ( -5.700 -4.003 -0.131) 6.967 8.399 ( 16.370 -3.253 0.877) 16.713 9.883 ( -20.211 -0.285 -3.184) 20.463 ======================= Grid point 919 (321/417) ======================= q-point: ( 0.75 0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.135 ( 6.549 12.145 0.027) 13.798 4.682 ( 3.407 1.821 -0.244) 3.871 4.936 ( -3.282 -5.976 0.777) 6.862 5.096 ( 18.863 12.517 -0.100) 22.638 5.690 ( 2.451 7.111 -0.074) 7.522 6.614 ( -4.311 -4.691 -0.010) 6.371 7.261 ( -6.125 -4.126 -0.048) 7.385 8.648 ( 13.407 1.190 0.593) 13.473 9.520 ( -17.586 -4.237 -1.329) 18.138 ======================= Grid point 920 (322/417) ======================= q-point: ( 0.81 0.50 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.313 ( 3.121 5.406 -0.000) 6.243 4.718 ( 0.850 1.473 -0.000) 1.701 4.801 ( -3.091 -5.354 -0.000) 6.182 5.537 ( 9.659 16.730 -0.000) 19.318 5.750 ( -0.735 -1.273 -0.000) 1.471 6.494 ( -2.580 -4.468 -0.000) 5.159 7.144 ( -1.979 -3.428 -0.000) 3.958 8.884 ( 6.036 10.455 -0.000) 12.072 9.207 ( -7.252 -12.561 -0.000) 14.504 ======================= Grid point 933 (323/417) ======================= q-point: ( 0.56 0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( 0.000 23.428 -0.483) 23.433 3.299 ( -0.000 17.913 0.734) 17.928 4.502 ( 0.000 -5.896 -0.541) 5.921 4.855 ( -0.000 16.279 0.530) 16.288 6.152 ( -0.000 -11.439 1.168) 11.499 6.804 ( -0.000 3.614 0.541) 3.655 7.658 ( -0.000 -11.283 0.424) 11.291 7.693 ( 0.000 1.562 -0.596) 1.672 10.562 ( 0.000 3.068 -7.025) 7.666 ======================= Grid point 934 (324/417) ======================= q-point: ( 0.62 0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.756 ( 0.948 20.774 -0.212) 20.796 3.599 ( 14.512 15.554 0.620) 21.282 4.512 ( 8.130 -6.594 -0.440) 10.477 4.988 ( -1.122 11.611 1.064) 11.714 5.940 ( -7.336 -14.213 0.697) 16.010 6.819 ( -2.625 3.058 0.361) 4.046 7.555 ( -2.667 -2.520 -0.234) 3.676 7.831 ( 12.734 -1.537 -0.106) 12.827 10.476 ( -10.420 2.452 -5.611) 12.086 ======================= Grid point 935 (325/417) ======================= q-point: ( 0.69 0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.968 ( 2.445 15.722 0.121) 15.912 4.079 ( 23.390 12.526 0.294) 26.534 4.620 ( 11.254 -6.755 -0.301) 13.129 5.041 ( -3.339 4.649 1.734) 5.980 5.715 ( -4.331 -6.586 -0.139) 7.884 6.774 ( -4.660 0.594 0.087) 4.699 7.477 ( -4.799 -0.933 -0.238) 4.895 8.075 ( 16.715 -1.808 0.301) 16.815 10.228 ( -18.418 1.907 -3.958) 18.934 ======================= Grid point 936 (326/417) ======================= q-point: ( 0.75 0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( 4.148 8.613 0.420) 9.569 4.578 ( 16.460 8.454 -0.070) 18.504 4.758 ( 14.878 -7.692 -0.246) 16.751 4.992 ( -2.491 0.830 1.399) 2.975 5.691 ( 3.056 1.902 -0.166) 3.604 6.675 ( -6.110 -1.480 -0.100) 6.288 7.362 ( -7.426 -0.765 -0.100) 7.466 8.358 ( 17.553 -1.398 0.461) 17.615 9.873 ( -22.525 1.371 -2.376) 22.692 ======================= Grid point 951 (327/417) ======================= q-point: ( 0.62 0.62 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.941 ( -0.000 16.970 0.127) 16.970 3.611 ( -0.000 12.220 0.428) 12.228 4.372 ( 0.000 -6.131 -0.144) 6.132 5.110 ( -0.000 9.071 1.550) 9.202 5.834 ( -0.000 -17.310 0.595) 17.320 6.882 ( -0.000 3.119 0.121) 3.121 7.563 ( 0.000 -0.578 -0.280) 0.643 7.716 ( 0.000 1.052 -0.370) 1.115 10.574 ( 0.000 2.521 -5.108) 5.696 ======================= Grid point 952 (328/417) ======================= q-point: ( 0.69 0.62 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.081 ( 0.228 10.197 0.481) 10.211 3.840 ( 14.703 7.020 0.009) 16.293 4.391 ( 7.560 -4.054 0.274) 8.583 5.158 ( -3.548 3.799 2.169) 5.632 5.674 ( -1.094 -9.031 -0.142) 9.099 6.865 ( -4.135 0.942 -0.184) 4.245 7.541 ( -2.608 0.396 -0.198) 2.645 7.823 ( 10.751 0.177 -0.076) 10.752 10.492 ( -10.485 2.682 -4.178) 11.601 ======================= Grid point 954 (329/417) ======================= q-point: (-0.25 -0.38 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.155 ( 1.537 1.489 0.752) 2.268 4.224 ( 24.664 -0.406 -0.284) 24.669 4.528 ( 9.529 0.539 0.337) 9.550 5.077 ( -6.365 -1.993 1.869) 6.927 5.649 ( 2.067 0.959 -0.256) 2.293 6.773 ( -5.963 -0.714 -0.313) 6.013 7.474 ( -5.405 0.224 -0.107) 5.411 8.058 ( 15.784 -0.241 0.181) 15.787 10.250 ( -18.728 2.795 -3.043) 19.178 ======================= Grid point 970 (330/417) ======================= q-point: (-0.31 -0.31 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.145 ( -0.000 1.807 0.854) 1.999 3.740 ( 0.000 -0.680 -0.292) 0.739 4.308 ( -0.000 0.861 0.693) 1.105 5.218 ( -0.000 -1.485 2.581) 2.978 5.625 ( 0.000 0.249 -0.393) 0.465 6.905 ( 0.000 -0.945 -0.449) 1.046 7.567 ( 0.000 0.273 -0.135) 0.304 7.729 ( 0.000 0.360 -0.136) 0.385 10.600 ( 0.000 3.227 -4.012) 5.149 ======================= Grid point 971 (331/417) ======================= q-point: (-0.25 -0.31 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.119 ( 0.005 -7.246 1.056) 7.323 3.829 ( 14.852 -7.561 -0.149) 16.667 4.407 ( 7.312 4.902 0.520) 8.819 5.145 ( -4.068 -5.724 2.054) 7.317 5.678 ( -0.533 8.953 -0.163) 8.970 6.846 ( -3.975 -2.472 -0.497) 4.708 7.544 ( -2.629 -0.121 -0.152) 2.636 7.826 ( 10.433 0.062 -0.039) 10.433 10.529 ( -10.546 3.501 -3.556) 11.667 ======================= Grid point 988 (332/417) ======================= q-point: (-0.25 -0.25 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.012 ( -0.000 -14.999 1.213) 15.048 3.598 ( -0.000 -11.970 0.212) 11.972 4.397 ( -0.000 6.105 0.258) 6.110 5.107 ( -0.000 -9.267 1.715) 9.424 5.823 ( -0.000 16.009 0.210) 16.010 6.846 ( 0.000 -4.107 -0.462) 4.133 7.564 ( 0.000 0.026 -0.288) 0.289 7.726 ( 0.000 -0.643 -0.216) 0.678 10.646 ( 0.000 3.828 -3.882) 5.452 ======================= Grid point 1109 (333/417) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( -0.000 0.000 5.985) 5.985 0.308 ( -0.000 0.000 5.985) 5.985 0.600 ( -0.000 0.000 11.712) 11.712 4.637 ( 0.000 -0.000 -0.312) 0.312 4.637 ( 0.000 -0.000 -0.312) 0.312 6.914 ( 0.000 -0.000 -1.233) 1.233 7.533 ( 0.000 0.000 0.030) 0.030 7.533 ( -0.000 -0.000 0.030) 0.030 11.823 ( 0.000 -0.000 -0.050) 0.050 ======================= Grid point 1110 (334/417) ======================= q-point: ( 0.31 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 2.777 1.603 10.146) 10.640 0.735 ( 24.930 14.393 2.824) 28.925 1.122 ( 43.424 25.071 1.896) 50.178 4.644 ( 0.642 0.371 -0.385) 0.836 4.796 ( 12.988 7.498 -0.809) 15.019 6.894 ( -1.310 -0.756 -1.241) 1.957 7.560 ( 1.137 0.657 -0.052) 1.314 8.128 ( 42.577 24.582 -16.892) 51.984 11.538 ( -23.684 -13.674 2.471) 27.459 ======================= Grid point 1111 (335/417) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 10.428 6.020 6.435) 13.652 1.334 ( 25.736 14.859 1.802) 29.773 2.116 ( 41.717 24.085 1.085) 48.183 4.660 ( 0.784 0.453 -0.528) 1.048 5.168 ( 18.433 10.642 -0.978) 21.307 6.849 ( -2.180 -1.258 -1.209) 2.792 7.582 ( 0.779 0.450 -0.175) 0.916 9.004 ( 36.251 20.929 -20.948) 46.808 10.830 ( -37.237 -21.499 4.443) 43.227 ======================= Grid point 1112 (336/417) ======================= q-point: ( 0.44 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 16.610 9.590 2.665) 19.363 1.918 ( 24.304 14.032 1.080) 28.085 3.031 ( 37.215 21.486 0.566) 42.976 4.669 ( 0.001 0.001 -0.563) 0.563 5.597 ( 18.437 10.645 -1.048) 21.315 6.793 ( -2.117 -1.222 -0.972) 2.630 7.597 ( 0.623 0.360 -0.133) 0.731 9.630 ( 23.169 13.377 -16.173) 31.262 9.916 ( -41.856 -24.166 6.784) 48.805 ======================= Grid point 1113 (337/417) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 19.916 11.498 0.176) 22.997 2.454 ( 21.968 12.683 0.285) 25.368 3.820 ( 30.889 17.834 0.108) 35.668 4.650 ( -1.612 -0.930 -0.368) 1.897 5.984 ( 14.861 8.580 -1.146) 17.198 6.754 ( -0.876 -0.506 -0.474) 1.118 7.614 ( 0.936 0.540 0.090) 1.084 8.952 ( -40.272 -23.251 1.408) 46.523 10.033 ( 13.741 7.933 -4.244) 16.425 ======================= Grid point 1114 (338/417) ======================= q-point: ( 0.56 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 21.317 12.307 -1.136) 24.640 2.927 ( 18.991 10.964 -0.384) 21.932 4.442 ( 22.987 13.272 -0.302) 26.545 4.590 ( -3.511 -2.027 -0.041) 4.054 6.235 ( 6.090 3.516 -1.153) 7.126 6.756 ( 1.093 0.631 0.115) 1.267 7.642 ( 1.403 0.810 0.298) 1.647 8.128 ( -29.997 -17.319 1.209) 34.659 10.263 ( 7.312 4.222 0.147) 8.445 ======================= Grid point 1115 (339/417) ======================= q-point: ( 0.62 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 20.342 11.744 -1.523) 23.538 3.322 ( 15.332 8.852 -0.598) 17.714 4.491 ( -4.982 -2.877 0.088) 5.754 4.875 ( 14.944 8.628 -0.725) 17.271 6.188 ( -10.348 -5.974 -0.898) 11.983 6.806 ( 3.092 1.785 0.411) 3.594 7.655 ( -10.808 -6.240 0.693) 12.499 7.677 ( 1.528 0.882 0.326) 1.794 10.392 ( 3.839 2.216 2.754) 5.218 ======================= Grid point 1116 (340/417) ======================= q-point: ( 0.69 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.956 ( 14.689 8.481 -1.252) 17.007 3.617 ( 9.934 5.736 -0.181) 11.472 4.374 ( -4.673 -2.698 -0.286) 5.404 5.142 ( 8.890 5.133 -1.465) 10.370 5.846 ( -15.809 -9.127 -0.551) 18.263 6.879 ( 2.440 1.409 0.475) 2.857 7.557 ( -0.346 -0.200 0.270) 0.482 7.710 ( 1.119 0.646 0.217) 1.310 10.476 ( 2.816 1.626 4.039) 5.186 ======================= Grid point 1117 (341/417) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.154 ( 1.676 0.968 -0.925) 2.145 3.736 ( -0.616 -0.356 0.309) 0.775 4.316 ( 0.786 0.454 -0.743) 1.173 5.246 ( -1.320 -0.762 -2.821) 3.206 5.621 ( 0.155 0.090 0.438) 0.473 6.900 ( -0.886 -0.512 0.488) 1.134 7.565 ( 0.252 0.145 0.147) 0.326 7.728 ( 0.338 0.195 0.148) 0.417 10.557 ( 3.055 1.764 4.375) 5.620 ======================= Grid point 1126 (342/417) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( -0.000 2.585 9.621) 9.963 0.731 ( -0.000 28.592 2.876) 28.736 1.134 ( -0.000 49.893 1.641) 49.920 4.643 ( 0.000 0.645 -0.381) 0.749 4.770 ( 0.000 12.581 -0.123) 12.582 6.890 ( 0.000 -1.488 -1.216) 1.921 7.517 ( -0.000 -0.272 0.280) 0.390 8.100 ( 0.000 44.681 -13.292) 46.616 11.573 ( -0.000 -22.670 1.041) 22.694 ======================= Grid point 1127 (343/417) ======================= q-point: ( 0.38 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 4.274 6.923 7.171) 10.845 1.199 ( 16.257 27.206 1.973) 31.755 1.849 ( 23.753 41.685 1.047) 47.989 4.678 ( 1.465 2.721 -0.674) 3.163 5.002 ( 10.662 13.705 -0.268) 17.366 6.858 ( -1.186 -1.974 -1.182) 2.589 7.548 ( 2.438 -0.406 0.131) 2.474 8.690 ( 22.190 35.122 -16.365) 44.652 11.125 ( -21.847 -27.097 1.433) 34.836 ======================= Grid point 1128 (344/417) ======================= q-point: ( 0.44 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 11.043 11.207 3.744) 16.173 1.772 ( 17.770 26.228 1.297) 31.708 2.693 ( 30.057 31.384 0.604) 43.460 4.722 ( -1.149 5.704 -0.708) 5.862 5.365 ( 16.844 9.676 -0.750) 19.440 6.808 ( -1.719 -1.963 -1.017) 2.800 7.580 ( 1.433 0.038 -0.000) 1.434 9.327 ( 23.823 19.521 -11.803) 32.983 10.355 ( -35.046 -26.616 1.328) 44.027 ======================= Grid point 1129 (345/417) ======================= q-point: ( 0.50 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 16.004 13.272 1.038) 20.817 2.327 ( 16.027 25.388 0.576) 30.029 3.487 ( 29.666 22.945 0.198) 37.505 4.740 ( -4.183 7.170 -0.544) 8.319 5.738 ( 18.056 3.845 -0.998) 18.488 6.761 ( -1.183 -1.342 -0.636) 1.899 7.603 ( 0.968 0.517 0.183) 1.112 9.452 ( -40.313 -21.577 0.350) 45.725 9.801 ( 18.723 7.509 -4.662) 20.704 ======================= Grid point 1130 (346/417) ======================= q-point: ( 0.56 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 18.940 13.950 -0.520) 23.529 2.829 ( 13.258 24.141 -0.148) 27.543 4.158 ( 25.354 15.424 -0.154) 29.677 4.714 ( -6.984 7.346 -0.201) 10.138 6.031 ( 15.002 -3.320 -1.013) 15.398 6.743 ( 0.399 -0.343 -0.131) 0.543 7.625 ( 0.884 0.166 0.480) 1.020 8.594 ( -37.562 -12.379 0.256) 39.550 10.102 ( 13.096 0.040 0.037) 13.096 ======================= Grid point 1131 (347/417) ======================= q-point: ( 0.62 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 19.919 13.504 -1.142) 24.092 3.262 ( 9.991 22.399 -0.606) 24.534 4.594 ( 1.177 4.241 -0.090) 4.402 4.709 ( 8.332 11.234 -0.274) 13.989 6.138 ( 4.833 -11.514 -0.895) 12.519 6.767 ( 2.233 0.172 0.217) 2.251 7.620 ( -0.642 -3.821 0.623) 3.925 7.994 ( -23.886 3.370 0.122) 24.122 10.273 ( 9.285 -4.456 2.816) 10.677 ======================= Grid point 1132 (348/417) ======================= q-point: ( 0.69 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( 17.582 11.162 -1.110) 20.856 3.611 ( 5.928 20.054 -0.528) 20.918 4.507 ( -9.467 3.900 0.094) 10.240 5.011 ( 11.384 5.345 -1.037) 12.619 5.954 ( -8.830 -14.246 -0.662) 16.773 6.820 ( 3.822 -0.865 0.288) 3.929 7.548 ( -0.819 -3.549 0.398) 3.664 7.828 ( -8.122 10.709 0.124) 13.441 10.372 ( 7.712 -6.580 4.069) 10.924 ======================= Grid point 1133 (349/417) ======================= q-point: ( 0.75 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.088 ( 8.823 5.319 -0.846) 10.337 3.840 ( -1.598 16.058 0.094) 16.137 4.395 ( -6.919 4.634 -0.457) 8.340 5.180 ( 5.560 -0.979 -2.205) 6.061 5.673 ( -7.640 -5.835 0.079) 9.614 6.862 ( 2.737 -3.157 0.368) 4.195 7.539 ( 1.716 -2.010 0.185) 2.650 7.823 ( -5.257 9.557 0.053) 10.907 10.449 ( 7.778 -7.236 4.243) 11.439 ======================= Grid point 1143 (350/417) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -0.000 10.289 5.995) 11.908 1.336 ( -0.000 29.639 1.768) 29.692 2.129 ( -0.000 48.135 0.724) 48.140 4.654 ( 0.000 0.668 -0.434) 0.796 5.107 ( -0.000 20.065 0.398) 20.069 6.842 ( 0.000 -2.417 -1.116) 2.662 7.530 ( -0.000 1.170 0.667) 1.347 8.805 ( 0.000 31.335 -11.360) 33.331 11.027 ( 0.000 -29.361 -2.507) 29.468 ======================= Grid point 1144 (351/417) ======================= q-point: ( 0.44 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 4.556 14.350 3.698) 15.503 1.772 ( 14.184 28.227 1.312) 31.618 2.699 ( 11.824 41.828 0.389) 43.469 4.720 ( 5.670 1.785 -0.688) 5.984 5.330 ( 2.636 18.322 0.339) 18.514 6.806 ( -0.917 -2.365 -0.964) 2.713 7.560 ( 1.312 1.270 0.511) 1.896 9.147 ( 13.633 14.814 -4.423) 20.613 10.565 ( -19.049 -24.233 -6.243) 31.450 ======================= Grid point 1145 (352/417) ======================= q-point: ( 0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 9.825 16.486 1.499) 19.250 2.335 ( 16.667 28.338 0.807) 32.886 3.329 ( 17.945 31.403 0.046) 36.169 4.843 ( 3.333 5.923 -0.752) 6.838 5.550 ( 6.712 9.263 -0.084) 11.439 6.763 ( -1.086 -1.752 -0.666) 2.166 7.594 ( 0.997 1.228 0.408) 1.633 9.439 ( 12.861 -15.209 7.912) 21.431 9.949 ( -25.970 -1.328 -13.839) 29.457 ======================= Grid point 1146 (353/417) ======================= q-point: ( 0.56 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 14.093 16.960 0.044) 22.051 2.890 ( 13.391 29.643 0.240) 32.528 3.923 ( 20.349 20.367 -0.209) 28.792 4.923 ( -3.815 10.744 -0.482) 11.412 5.739 ( 11.228 -2.974 -0.328) 11.620 6.736 ( -0.270 -0.807 -0.271) 0.893 7.619 ( 0.413 0.443 0.553) 0.820 9.040 ( -26.025 -20.080 2.716) 32.983 9.889 ( 7.946 4.153 -4.465) 10.016 ======================= Grid point 1147 (354/417) ======================= q-point: ( 0.62 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( 16.744 16.367 -0.635) 23.423 3.379 ( 8.507 30.227 -0.275) 31.402 4.416 ( 18.256 10.385 -0.368) 21.007 4.922 ( -9.347 12.909 -0.074) 15.938 5.859 ( 11.012 -12.434 -0.365) 16.613 6.738 ( 1.063 -0.269 0.047) 1.097 7.606 ( -1.226 -2.947 0.615) 3.251 8.467 ( -25.918 -0.980 -0.159) 25.937 10.036 ( 10.476 -6.902 1.352) 12.618 ======================= Grid point 1148 (355/417) ======================= q-point: ( 0.69 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.586 ( 16.940 14.418 -0.761) 22.258 3.780 ( 3.812 29.062 -0.503) 29.315 4.690 ( 1.034 4.690 -0.105) 4.804 4.923 ( 0.148 10.075 -0.353) 10.082 5.848 ( 3.467 -14.885 -0.364) 15.288 6.758 ( 1.899 -1.283 0.116) 2.295 7.527 ( -1.924 -5.459 0.428) 5.804 8.164 ( -15.988 11.578 -0.358) 19.744 10.126 ( 10.405 -12.102 3.345) 16.307 ======================= Grid point 1149 (356/417) ======================= q-point: ( 0.75 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.972 ( 12.480 10.003 -0.630) 16.007 4.082 ( -1.032 26.327 -0.257) 26.349 4.618 ( -11.224 6.362 0.143) 12.902 5.058 ( 6.102 -0.368 -1.564) 6.310 5.715 ( -3.707 -7.362 0.003) 8.243 6.774 ( 2.740 -3.794 0.140) 4.682 7.475 ( 1.635 -4.560 0.249) 4.850 8.078 ( -10.106 13.726 -0.261) 17.047 10.188 ( 10.898 -14.216 3.722) 18.296 ======================= Grid point 1160 (357/417) ======================= q-point: ( 0.44 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -0.000 17.656 2.521) 17.835 1.919 ( -0.000 27.538 1.056) 27.558 3.043 ( 0.000 42.803 0.192) 42.803 4.660 ( 0.000 0.067 -0.323) 0.330 5.533 ( -0.000 21.353 0.684) 21.364 6.787 ( 0.000 -2.226 -0.818) 2.371 7.568 ( -0.000 2.122 0.596) 2.204 9.099 ( -0.000 -2.360 3.160) 3.944 10.497 ( 0.000 -14.163 -12.671) 19.004 ======================= Grid point 1161 (358/417) ======================= q-point: ( 0.50 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 3.747 19.816 1.173) 20.201 2.322 ( 14.199 26.026 0.770) 29.657 3.492 ( 4.836 37.028 -0.033) 37.343 4.736 ( 8.400 0.112 -0.416) 8.411 5.699 ( -4.315 17.500 0.576) 18.034 6.759 ( -0.625 -1.529 -0.570) 1.747 7.598 ( 0.592 2.007 0.358) 2.123 9.075 ( 8.900 -24.072 8.272) 26.964 10.253 ( -13.812 2.192 -15.219) 20.669 ======================= Grid point 1162 (359/417) ======================= q-point: ( 0.56 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 7.872 20.440 0.201) 21.905 2.885 ( 19.402 26.011 0.504) 32.454 3.924 ( 7.309 27.751 -0.240) 28.699 4.923 ( 11.135 2.181 -0.470) 11.356 5.728 ( -7.096 7.995 0.339) 10.695 6.736 ( -0.626 -0.567 -0.266) 0.886 7.622 ( 0.091 0.860 0.335) 0.927 8.946 ( 4.869 -31.108 6.828) 32.219 10.024 ( -13.672 10.157 -10.841) 20.189 ======================= Grid point 1163 (360/417) ======================= q-point: ( 0.62 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 11.521 19.795 -0.283) 22.905 3.477 ( 16.678 28.378 0.214) 32.917 4.287 ( 9.371 16.229 -0.342) 18.743 5.125 ( 4.911 8.657 -0.333) 9.958 5.640 ( -3.090 -5.854 0.246) 6.624 6.727 ( -0.015 -0.010 -0.023) 0.029 7.605 ( -1.666 -2.681 0.390) 3.180 8.708 ( -6.044 -14.359 2.081) 15.718 9.909 ( -3.796 0.701 -3.426) 5.161 ======================= Grid point 1164 (361/417) ======================= q-point: ( 0.69 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( 13.585 17.909 -0.395) 22.482 3.998 ( 8.357 31.254 -0.095) 32.352 4.570 ( 11.101 5.533 -0.337) 12.409 5.194 ( -11.168 13.081 0.015) 17.199 5.577 ( 9.185 -14.297 -0.023) 16.993 6.728 ( 0.365 -0.881 0.041) 0.954 7.513 ( -3.216 -6.318 0.280) 7.095 8.510 ( -10.975 4.283 -0.166) 11.782 9.863 ( 4.385 -10.520 0.988) 11.440 ======================= Grid point 1165 (362/417) ======================= q-point: ( 0.75 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.872 ( 12.494 14.264 -0.340) 18.965 4.366 ( 0.067 27.811 -0.180) 27.811 4.775 ( 5.418 5.201 -0.132) 7.512 5.053 ( -9.881 1.014 -0.513) 9.946 5.636 ( 6.137 -3.677 0.034) 7.154 6.711 ( 0.142 -3.577 0.004) 3.580 7.407 ( -0.671 -6.890 0.208) 6.925 8.406 ( -11.140 12.507 -0.592) 16.760 9.853 ( 9.428 -16.694 2.553) 19.342 ======================= Grid point 1178 (363/417) ======================= q-point: ( 0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -0.000 22.022 0.528) 22.028 2.444 ( -0.000 24.556 0.670) 24.565 3.825 ( 0.000 35.232 -0.068) 35.232 4.647 ( 0.000 -1.354 -0.235) 1.374 5.932 ( -0.000 17.272 0.850) 17.293 6.752 ( 0.000 -0.726 -0.373) 0.816 7.615 ( -0.000 2.246 0.021) 2.246 8.733 ( -0.000 -33.155 7.504) 33.993 10.365 ( 0.000 6.870 -14.384) 15.940 ======================= Grid point 1179 (364/417) ======================= q-point: ( 0.56 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 2.789 22.960 0.060) 23.129 2.816 ( 14.502 23.001 0.605) 27.198 4.158 ( 0.618 29.317 -0.104) 29.324 4.715 ( 9.724 -2.006 -0.276) 9.932 6.001 ( -9.440 11.345 0.776) 14.779 6.744 ( -0.522 0.271 -0.136) 0.604 7.635 ( -0.260 1.331 -0.115) 1.361 8.496 ( 9.164 -33.151 5.251) 34.793 10.306 ( -10.213 8.444 -11.056) 17.258 ======================= Grid point 1180 (365/417) ======================= q-point: ( 0.62 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2052 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 5.935 22.538 -0.120) 23.306 3.371 ( 22.261 22.221 0.504) 31.458 4.413 ( -0.166 20.843 -0.120) 20.844 4.923 ( 15.747 -1.551 -0.186) 15.824 5.850 ( -15.656 3.289 0.486) 16.005 6.738 ( -0.769 0.767 0.037) 1.087 7.612 ( -2.095 -2.510 0.036) 3.270 8.433 ( 13.157 -21.593 2.794) 25.440 10.125 ( -14.898 5.747 -6.808) 17.359 ======================= Grid point 1181 (366/417) ======================= q-point: ( 0.69 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 8.779 20.672 -0.092) 22.459 3.996 ( 23.112 22.789 0.289) 32.459 4.568 ( -0.734 12.307 -0.049) 12.329 5.194 ( 16.911 -3.176 -0.028) 17.207 5.576 ( -16.833 0.797 0.200) 16.853 6.728 ( -0.927 -0.144 0.062) 0.940 7.515 ( -3.943 -5.907 0.001) 7.102 8.504 ( 9.813 -7.479 1.129) 12.389 9.884 ( -13.258 -0.740 -2.897) 13.591 ======================= Grid point 1182 (367/417) ======================= q-point: ( 0.75 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.833 ( 9.925 17.191 -0.000) 19.851 4.591 ( 15.213 26.350 -0.000) 30.426 4.646 ( 2.049 3.549 -0.000) 4.098 5.224 ( -7.051 -12.212 -0.000) 14.102 5.509 ( 5.608 9.714 -0.000) 11.217 6.694 ( -1.643 -2.846 -0.000) 3.286 7.376 ( -4.020 -6.962 -0.000) 8.039 8.598 ( 2.269 3.930 -0.000) 4.538 9.658 ( -5.538 -9.592 -0.000) 11.075 ======================= Grid point 1196 (368/417) ======================= q-point: ( 0.56 0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 0.000 24.126 -0.031) 24.126 2.908 ( -0.000 21.440 0.722) 21.452 4.436 ( 0.000 25.935 0.080) 25.935 4.596 ( 0.000 -3.625 -0.374) 3.644 6.195 ( -0.000 7.059 1.164) 7.155 6.756 ( -0.000 1.328 0.068) 1.329 7.656 ( 0.000 1.949 -0.520) 2.017 8.090 ( -0.000 -30.844 3.053) 30.995 10.438 ( 0.000 6.933 -9.593) 11.836 ======================= Grid point 1197 (369/417) ======================= q-point: ( 0.62 0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 1.859 23.840 0.035) 23.913 3.247 ( 14.574 19.717 0.737) 24.529 4.597 ( 2.394 4.497 -0.312) 5.104 4.704 ( 6.142 11.146 0.222) 12.728 6.118 ( -11.711 -1.454 0.991) 11.842 6.767 ( -0.935 1.988 0.184) 2.205 7.629 ( -3.068 -2.593 -0.269) 4.026 7.982 ( 14.469 -17.402 1.215) 22.664 10.382 ( -9.834 5.185 -7.300) 13.299 ======================= Grid point 1198 (370/417) ======================= q-point: ( 0.69 0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 4.080 21.837 0.188) 22.216 3.775 ( 23.425 17.852 0.556) 29.457 4.690 ( 3.196 3.625 -0.171) 4.836 4.918 ( 8.991 4.475 0.513) 10.056 5.844 ( -14.348 -4.343 0.406) 14.996 6.758 ( -2.049 1.004 0.114) 2.284 7.530 ( -3.806 -4.412 -0.243) 5.831 8.159 ( 17.859 -7.768 0.733) 19.489 10.168 ( -16.700 2.884 -4.798) 17.613 ======================= Grid point 1214 (371/417) ======================= q-point: ( 0.62 0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( -0.000 23.406 0.271) 23.407 3.307 ( -0.000 17.863 0.817) 17.881 4.497 ( 0.000 -5.880 -0.457) 5.897 4.861 ( -0.000 16.635 0.661) 16.648 6.164 ( -0.000 -11.558 1.290) 11.630 6.808 ( -0.000 3.663 0.239) 3.671 7.661 ( -0.000 -12.027 0.106) 12.028 7.687 ( 0.000 1.623 -0.591) 1.727 10.492 ( 0.000 4.092 -6.588) 7.755 ======================= Grid point 1216 (372/417) ======================= q-point: (-0.31 -0.38 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( 0.935 20.816 0.493) 20.843 3.605 ( 14.451 15.376 0.624) 21.110 4.509 ( 8.123 -6.432 -0.291) 10.365 5.000 ( -1.058 12.094 1.114) 12.191 5.947 ( -7.645 -14.522 0.754) 16.428 6.821 ( -2.658 2.961 0.039) 3.979 7.552 ( -2.671 -2.559 -0.335) 3.715 7.830 ( 13.069 -1.646 -0.117) 13.173 10.420 ( -9.990 3.177 -5.257) 11.727 ======================= Grid point 1233 (373/417) ======================= q-point: (-0.31 -0.31 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.945 ( -0.000 17.045 0.753) 17.061 3.615 ( -0.000 11.854 0.331) 11.859 4.372 ( -0.000 -5.764 0.076) 5.764 5.127 ( -0.000 9.676 1.604) 9.808 5.840 ( -0.000 -17.837 0.648) 17.849 6.882 ( 0.000 2.925 -0.191) 2.931 7.560 ( 0.000 -0.516 -0.294) 0.594 7.712 ( 0.000 1.189 -0.318) 1.230 10.523 ( 0.000 3.148 -4.962) 5.876 ======================= Grid point 1389 (374/417) ======================= q-point: ( 0.31 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( -0.000 0.000 4.711) 4.711 0.363 ( -0.000 0.000 4.711) 4.711 0.707 ( -0.000 0.000 9.249) 9.249 4.634 ( 0.000 -0.000 -0.289) 0.289 4.634 ( 0.000 -0.000 -0.289) 0.289 6.902 ( 0.000 -0.000 -1.148) 1.148 7.533 ( 0.000 0.000 0.028) 0.028 7.533 ( 0.000 0.000 0.028) 0.028 11.823 ( 0.000 -0.000 -0.046) 0.046 ======================= Grid point 1390 (375/417) ======================= q-point: ( 0.38 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 2.057 1.188 7.986) 8.332 0.762 ( 24.307 14.034 2.289) 28.161 1.139 ( 42.875 24.754 1.593) 49.534 4.640 ( 0.581 0.336 -0.336) 0.751 4.787 ( 12.690 7.326 -0.869) 14.678 6.882 ( -1.324 -0.764 -1.112) 1.890 7.558 ( 1.071 0.619 -0.373) 1.292 8.000 ( 35.659 20.588 -9.068) 42.162 11.557 ( -22.319 -12.886 1.443) 25.812 ======================= Grid point 1391 (376/417) ======================= q-point: ( 0.44 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 8.957 5.171 5.006) 11.490 1.351 ( 25.492 14.718 1.387) 29.469 2.126 ( 41.512 23.967 0.943) 47.943 4.655 ( 0.724 0.418 -0.459) 0.954 5.155 ( 18.431 10.641 -1.428) 21.330 6.837 ( -2.143 -1.238 -1.013) 2.674 7.578 ( 0.821 0.474 -0.587) 1.115 8.829 ( 36.097 20.841 -13.642) 43.857 10.872 ( -36.356 -20.990 3.793) 42.152 ======================= Grid point 1392 (377/417) ======================= q-point: ( 0.50 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 15.447 8.918 1.925) 17.940 1.927 ( 24.029 13.873 0.731) 27.756 3.037 ( 37.022 21.375 0.519) 42.753 4.664 ( 0.026 0.015 -0.477) 0.478 5.584 ( 18.493 10.677 -1.516) 21.407 6.785 ( -1.983 -1.145 -0.730) 2.404 7.594 ( 0.781 0.451 -0.390) 0.982 9.464 ( 18.175 10.493 -15.372) 26.014 10.009 ( -34.597 -19.975 10.460) 41.296 ======================= Grid point 1393 (378/417) ======================= q-point: ( 0.56 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 19.231 11.103 -0.004) 22.206 2.456 ( 21.674 12.514 0.008) 25.028 3.821 ( 30.706 17.728 0.138) 35.456 4.647 ( -1.485 -0.857 -0.250) 1.733 5.970 ( 14.908 8.607 -1.443) 17.275 6.750 ( -0.668 -0.386 -0.294) 0.825 7.615 ( 1.101 0.636 0.075) 1.274 8.941 ( -38.058 -21.973 -3.504) 44.085 10.032 ( 13.245 7.647 3.826) 15.766 ======================= Grid point 1394 (379/417) ======================= q-point: ( 0.62 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 20.999 12.124 -0.856) 24.262 2.922 ( 18.814 10.862 -0.593) 21.733 4.440 ( 22.799 13.163 -0.241) 26.327 4.591 ( -3.393 -1.959 0.125) 3.920 6.222 ( 6.162 3.558 -1.393) 7.250 6.756 ( 1.256 0.725 0.068) 1.452 7.645 ( 1.460 0.843 0.443) 1.743 8.131 ( -29.497 -17.030 -0.580) 34.065 10.287 ( 7.695 4.443 4.382) 9.907 ======================= Grid point 1395 (380/417) ======================= q-point: ( 0.69 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( 20.290 11.714 -0.976) 23.449 3.315 ( 15.406 8.895 -0.767) 17.806 4.493 ( -5.049 -2.915 0.297) 5.837 4.868 ( 14.700 8.487 -0.728) 16.990 6.177 ( -10.157 -5.864 -1.216) 11.791 6.808 ( 3.160 1.824 0.098) 3.650 7.660 ( -10.796 -6.233 0.290) 12.469 7.682 ( 1.467 0.847 0.496) 1.765 10.432 ( 3.972 2.293 5.102) 6.860 ======================= Grid point 1406 (381/417) ======================= q-point: ( 0.38 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -0.000 27.899 2.393) 28.002 0.769 ( -0.000 1.933 7.180) 7.436 1.149 ( -0.000 49.349 1.234) 49.365 4.639 ( 0.000 0.587 -0.315) 0.667 4.769 ( 0.000 12.845 -0.142) 12.846 6.879 ( 0.000 -1.506 -1.027) 1.823 7.522 ( -0.000 -0.106 0.566) 0.576 7.996 ( 0.000 38.745 -7.626) 39.488 11.580 ( -0.000 -22.620 0.368) 22.623 ======================= Grid point 1407 (382/417) ======================= q-point: ( 0.44 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 3.548 5.934 5.157) 8.625 1.216 ( 16.010 27.017 1.493) 31.440 1.859 ( 23.720 41.401 0.818) 47.722 4.672 ( 1.427 2.560 -0.493) 2.972 4.998 ( 10.065 14.202 -0.410) 17.412 6.847 ( -1.176 -1.966 -0.933) 2.474 7.550 ( 1.994 -0.085 0.114) 1.999 8.559 ( 21.047 35.259 -9.769) 42.209 11.136 ( -20.510 -28.533 0.762) 35.148 ======================= Grid point 1408 (383/417) ======================= q-point: ( 0.50 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 10.060 10.388 2.530) 14.680 1.783 ( 17.543 26.120 0.854) 31.476 2.699 ( 29.998 31.143 0.482) 43.244 4.716 ( -1.077 5.583 -0.501) 5.708 5.356 ( 16.395 10.138 -0.991) 19.302 6.799 ( -1.644 -1.903 -0.717) 2.615 7.579 ( 1.274 0.402 -0.212) 1.352 9.223 ( 22.729 23.510 -8.533) 33.796 10.376 ( -32.102 -29.887 2.787) 43.949 ======================= Grid point 1409 (384/417) ======================= q-point: ( 0.56 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 15.290 12.841 0.549) 19.974 2.331 ( 15.742 25.280 0.237) 29.782 3.489 ( 29.592 22.744 0.192) 37.323 4.735 ( -4.062 7.151 -0.356) 8.232 5.727 ( 17.857 4.200 -1.155) 18.381 6.756 ( -1.037 -1.246 -0.373) 1.664 7.604 ( 1.016 0.843 0.027) 1.320 9.394 ( -34.276 -10.654 -10.017) 37.265 9.832 ( 14.678 -2.885 9.040) 17.478 ======================= Grid point 1410 (385/417) ======================= q-point: ( 0.62 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 18.540 13.795 -0.415) 23.113 2.826 ( 12.989 24.078 -0.364) 27.360 4.157 ( 25.244 15.277 -0.063) 29.507 4.713 ( -6.807 7.371 -0.044) 10.033 6.020 ( 14.867 -2.990 -1.095) 15.204 6.743 ( 0.551 -0.261 -0.039) 0.611 7.629 ( 0.946 0.364 0.412) 1.094 8.582 ( -36.862 -11.377 -2.501) 38.659 10.129 ( 13.886 -1.030 5.196) 14.862 ======================= Grid point 1411 (386/417) ======================= q-point: ( 0.69 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 19.755 13.503 -0.640) 23.937 3.255 ( 9.881 22.435 -0.727) 24.525 4.595 ( 1.934 4.252 0.124) 4.673 4.706 ( 7.475 11.099 -0.258) 13.383 6.128 ( 4.741 -11.167 -1.029) 12.175 6.768 ( 2.276 0.200 0.023) 2.285 7.625 ( -0.678 -3.822 0.481) 3.911 7.991 ( -23.369 3.433 -0.658) 23.629 10.316 ( 9.655 -4.995 5.549) 12.205 ======================= Grid point 1424 (387/417) ======================= q-point: ( 0.44 0.44 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -0.000 9.153 4.038) 10.004 1.352 ( -0.000 29.376 1.324) 29.406 2.135 ( -0.000 47.901 0.521) 47.904 4.650 ( 0.000 0.654 -0.277) 0.710 5.111 ( -0.000 20.298 0.505) 20.304 6.832 ( 0.000 -2.396 -0.822) 2.533 7.538 ( -0.000 1.155 0.963) 1.504 8.715 ( 0.000 34.364 -6.464) 34.967 11.000 ( 0.000 -32.700 -2.766) 32.817 ======================= Grid point 1425 (388/417) ======================= q-point: ( 0.50 0.44 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 4.150 13.392 2.312) 14.210 1.783 ( 14.084 28.069 0.872) 31.417 2.703 ( 11.795 41.610 0.255) 43.250 4.715 ( 5.478 1.807 -0.417) 5.784 5.333 ( 2.264 18.553 0.403) 18.695 6.797 ( -0.880 -2.304 -0.634) 2.546 7.565 ( 1.043 1.309 0.553) 1.763 9.118 ( 13.588 21.389 -1.361) 25.377 10.505 ( -17.776 -30.223 -5.508) 35.493 ======================= Grid point 1426 (389/417) ======================= q-point: ( 0.56 0.44 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 9.360 15.947 0.798) 18.508 2.341 ( 16.486 28.272 0.431) 32.730 3.330 ( 17.923 31.200 0.043) 35.981 4.837 ( 3.367 5.895 -0.403) 6.801 5.549 ( 6.260 9.624 -0.113) 11.481 6.758 ( -1.001 -1.663 -0.363) 1.975 7.598 ( 0.946 1.367 0.217) 1.677 9.523 ( 17.576 -4.677 8.146) 19.929 9.819 ( -28.903 -11.590 -11.178) 33.086 ======================= Grid point 1427 (390/417) ======================= q-point: ( 0.62 0.44 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 13.767 16.763 -0.046) 21.692 2.891 ( 13.128 29.659 -0.025) 32.435 3.922 ( 20.336 20.203 -0.055) 28.666 4.920 ( -3.672 10.718 -0.185) 11.331 5.735 ( 10.955 -2.581 -0.386) 11.261 6.734 ( -0.164 -0.732 -0.095) 0.756 7.623 ( 0.496 0.541 0.282) 0.786 9.046 ( -29.265 -17.645 -1.709) 34.216 9.877 ( 12.882 1.395 2.079) 13.123 ======================= Grid point 1428 (391/417) ======================= q-point: ( 0.69 0.44 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 16.571 16.350 -0.281) 23.281 3.375 ( 8.274 30.313 -0.420) 31.425 4.413 ( 18.204 10.290 -0.127) 20.912 4.922 ( -9.220 12.903 0.056) 15.859 5.855 ( 10.828 -12.122 -0.456) 16.260 6.738 ( 1.109 -0.249 0.009) 1.136 7.611 ( -1.195 -2.986 0.312) 3.231 8.457 ( -25.970 -0.304 -1.719) 26.029 10.066 ( 11.884 -8.256 4.541) 15.166 ======================= Grid point 1442 (392/417) ======================= q-point: ( 0.50 0.50 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -0.000 16.817 1.461) 16.880 1.928 ( -0.000 27.396 0.693) 27.404 3.044 ( 0.000 42.649 0.069) 42.649 4.657 ( 0.000 0.075 -0.114) 0.137 5.542 ( -0.000 21.379 0.955) 21.400 6.780 ( 0.000 -2.141 -0.484) 2.195 7.575 ( -0.000 1.838 0.699) 1.966 9.144 ( -0.000 3.728 5.891) 6.972 10.368 ( 0.000 -19.619 -12.605) 23.319 ======================= Grid point 1443 (393/417) ======================= q-point: ( 0.56 0.50 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 3.597 19.287 0.626) 19.629 2.329 ( 14.144 25.977 0.486) 29.582 3.492 ( 4.802 36.931 -0.068) 37.242 4.733 ( 8.271 0.141 -0.162) 8.274 5.706 ( -4.561 17.534 0.793) 18.135 6.755 ( -0.590 -1.430 -0.283) 1.572 7.601 ( 0.560 1.793 0.262) 1.897 9.170 ( 9.404 -24.205 10.223) 27.907 10.099 ( -13.260 2.483 -15.050) 20.211 ======================= Grid point 1444 (394/417) ======================= q-point: ( 0.62 0.50 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 7.712 20.218 0.127) 21.639 2.889 ( 19.270 26.057 0.283) 32.409 3.922 ( 7.276 27.695 -0.093) 28.635 4.919 ( 11.092 2.219 -0.149) 11.313 5.731 ( -7.337 8.114 0.360) 10.945 6.734 ( -0.573 -0.483 -0.092) 0.755 7.624 ( 0.190 0.798 0.028) 0.821 9.009 ( 2.853 -33.261 5.287) 33.799 9.928 ( -10.158 11.879 -7.633) 17.395 ======================= Grid point 1445 (395/417) ======================= q-point: ( 0.69 0.50 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 11.410 19.762 -0.000) 22.820 3.478 ( 16.456 28.503 -0.000) 32.913 4.285 ( 9.348 16.192 -0.000) 18.697 5.124 ( 4.986 8.636 -0.000) 9.972 5.641 ( -3.274 -5.670 -0.000) 6.547 6.727 ( 0.014 0.025 -0.000) 0.029 7.607 ( -1.578 -2.733 -0.000) 3.156 8.719 ( -7.951 -13.772 -0.000) 15.903 9.891 ( -0.354 -0.614 -0.000) 0.709 ======================= Grid point 1460 (396/417) ======================= q-point: ( 0.56 0.56 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( -0.000 21.664 0.367) 21.667 2.450 ( -0.000 24.589 0.509) 24.594 3.824 ( 0.000 35.229 -0.089) 35.229 4.645 ( 0.000 -1.440 -0.077) 1.442 5.942 ( -0.000 17.280 1.161) 17.319 6.749 ( 0.000 -0.614 -0.162) 0.635 7.615 ( 0.000 1.902 -0.015) 1.902 8.811 ( -0.000 -35.765 7.837) 36.614 10.223 ( 0.000 9.381 -13.249) 16.234 ======================= Grid point 1461 (397/417) ======================= q-point: ( 0.62 0.56 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 2.737 22.804 0.250) 22.969 2.822 ( 14.437 23.094 0.523) 27.240 4.157 ( 0.586 29.380 -0.022) 29.386 4.713 ( 9.740 -2.079 -0.124) 9.960 6.010 ( -9.697 11.384 0.981) 14.986 6.743 ( -0.510 0.382 -0.052) 0.639 7.633 ( -0.145 1.171 -0.285) 1.214 8.546 ( 8.960 -35.520 4.420) 36.898 10.203 ( -9.130 10.335 -9.013) 16.474 ======================= Grid point 1479 (398/417) ======================= q-point: (-0.38 -0.38 -0.69) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( -0.000 24.073 0.443) 24.077 2.915 ( -0.000 21.553 0.713) 21.564 4.438 ( -0.000 26.115 0.165) 26.116 4.593 ( 0.000 -3.767 -0.272) 3.776 6.208 ( -0.000 7.122 1.368) 7.252 6.757 ( 0.000 1.475 -0.001) 1.475 7.650 ( 0.000 1.801 -0.521) 1.875 8.117 ( -0.000 -32.675 2.089) 32.741 10.349 ( 0.000 8.291 -7.686) 11.306 ======================= Grid point 1672 (399/417) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 417 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( -0.000 0.000 3.250) 3.250 0.403 ( -0.000 0.000 3.250) 3.250 0.786 ( -0.000 0.000 6.399) 6.399 4.632 ( 0.000 -0.000 -0.222) 0.222 4.632 ( 0.000 -0.000 -0.222) 0.222 6.891 ( 0.000 -0.000 -0.884) 0.884 7.534 ( 0.000 0.000 0.021) 0.021 7.534 ( -0.000 -0.000 0.021) 0.021 11.822 ( 0.000 -0.000 -0.035) 0.035 ======================= Grid point 1673 (400/417) ======================= q-point: ( 0.44 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 23.863 13.777 1.460) 27.593 0.809 ( 1.534 0.886 5.324) 5.612 1.153 ( 42.547 24.564 1.068) 49.141 4.637 ( 0.527 0.305 -0.235) 0.653 4.779 ( 12.278 7.089 -0.735) 14.196 6.872 ( -1.340 -0.774 -0.797) 1.740 7.553 ( 0.908 0.524 -0.637) 1.227 7.934 ( 31.462 18.164 -4.299) 36.582 11.569 ( -21.359 -12.331 0.893) 24.679 ======================= Grid point 1674 (401/417) ======================= q-point: ( 0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 7.951 4.591 3.045) 9.673 1.362 ( 25.327 14.623 0.772) 29.256 2.134 ( 41.388 23.895 0.621) 47.795 4.651 ( 0.664 0.383 -0.320) 0.831 5.141 ( 18.283 10.556 -1.437) 21.160 6.829 ( -2.108 -1.217 -0.638) 2.516 7.570 ( 0.871 0.503 -0.909) 1.356 8.723 ( 34.876 20.136 -7.497) 40.964 10.908 ( -34.886 -20.142 3.372) 40.424 ======================= Grid point 1675 (402/417) ======================= q-point: ( 0.56 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 14.660 8.464 0.919) 16.952 1.932 ( 23.823 13.754 0.272) 27.510 3.041 ( 36.905 21.307 0.349) 42.615 4.660 ( 0.047 0.027 -0.319) 0.323 5.568 ( 18.530 10.698 -1.552) 21.452 6.779 ( -1.883 -1.087 -0.363) 2.204 7.589 ( 1.020 0.589 -0.588) 1.316 9.325 ( 13.229 7.638 -12.062) 19.463 10.121 ( -28.123 -16.237 11.525) 34.458 ======================= Grid point 1676 (403/417) ======================= q-point: ( 0.62 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 18.822 10.867 -0.187) 21.735 2.454 ( 21.438 12.377 -0.271) 24.756 3.823 ( 30.573 17.652 0.122) 35.303 4.645 ( -1.357 -0.783 -0.094) 1.570 5.955 ( 14.950 8.631 -1.408) 17.320 6.748 ( -0.546 -0.315 -0.071) 0.634 7.615 ( 1.351 0.780 0.048) 1.561 8.887 ( -34.325 -19.818 -6.743) 40.205 10.104 ( 10.768 6.217 9.918) 15.906 ======================= Grid point 1690 (404/417) ======================= q-point: ( 0.44 0.44 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -0.000 27.441 1.598) 27.488 0.827 ( -0.000 1.458 4.268) 4.510 1.159 ( -0.000 49.089 0.691) 49.094 4.636 ( 0.000 0.552 -0.200) 0.588 4.768 ( 0.000 13.080 -0.017) 13.080 6.870 ( 0.000 -1.531 -0.665) 1.669 7.528 ( -0.000 0.152 0.766) 0.781 7.938 ( 0.000 35.206 -4.116) 35.446 11.582 ( -0.000 -22.840 -0.014) 22.840 ======================= Grid point 1691 (405/417) ======================= q-point: ( 0.50 0.44 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 3.124 5.340 2.696) 6.749 1.228 ( 15.770 26.934 0.803) 31.221 1.866 ( 23.723 41.230 0.443) 47.569 4.668 ( 1.400 2.456 -0.260) 2.839 4.995 ( 9.389 14.644 -0.283) 17.398 6.840 ( -1.159 -1.966 -0.516) 2.339 7.550 ( 1.306 0.347 0.069) 1.353 8.487 ( 20.336 34.942 -4.535) 40.683 11.141 ( -19.120 -29.672 0.332) 35.300 ======================= Grid point 1692 (406/417) ======================= q-point: ( 0.56 0.44 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 9.462 9.927 1.000) 13.751 1.789 ( 17.370 26.081 0.292) 31.337 2.703 ( 29.985 31.002 0.247) 43.131 4.713 ( -1.061 5.531 -0.221) 5.637 5.346 ( 15.899 10.572 -0.898) 19.115 6.794 ( -1.584 -1.871 -0.290) 2.469 7.575 ( 1.060 0.816 -0.391) 1.394 9.154 ( 20.088 24.865 -5.073) 32.366 10.410 ( -27.860 -31.341 3.823) 42.108 ======================= Grid point 1693 (407/417) ======================= q-point: ( 0.62 0.44 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 14.906 12.655 -0.025) 19.554 2.332 ( 15.531 25.227 -0.134) 29.625 3.491 ( 29.561 22.634 0.134) 37.232 4.733 ( -4.001 7.172 -0.110) 8.213 5.716 ( 17.656 4.540 -1.036) 18.260 6.754 ( -0.952 -1.205 -0.049) 1.536 7.603 ( 1.123 1.145 -0.128) 1.609 9.281 ( -27.928 -5.233 -11.508) 30.656 9.952 ( 9.949 -8.386 13.655) 18.862 ======================= Grid point 1708 (408/417) ======================= q-point: ( 0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1098 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -0.000 8.583 1.714) 8.753 1.363 ( -0.000 29.213 0.688) 29.221 2.139 ( 0.000 47.771 0.188) 47.771 4.648 ( 0.000 0.668 -0.078) 0.673 5.117 ( -0.000 20.565 0.786) 20.580 6.826 ( 0.000 -2.390 -0.377) 2.420 7.549 ( -0.000 1.118 1.113) 1.578 8.672 ( 0.000 36.575 -2.047) 36.632 10.971 ( 0.000 -35.610 -2.931) 35.730 ======================= Grid point 1709 (409/417) ======================= q-point: ( 0.56 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 2048 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 3.920 12.983 0.679) 13.579 1.789 ( 13.984 28.019 0.311) 31.316 2.704 ( 11.801 41.488 0.023) 43.134 4.712 ( 5.357 1.828 -0.099) 5.662 5.339 ( 1.777 18.809 0.636) 18.903 6.793 ( -0.848 -2.282 -0.190) 2.442 7.571 ( 0.645 1.328 0.511) 1.562 9.120 ( 12.917 26.389 1.779) 29.435 10.453 ( -15.830 -35.505 -4.699) 39.157 ======================= Grid point 1710 (410/417) ======================= q-point: ( 0.62 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1034 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 9.123 15.802 -0.000) 18.247 2.343 ( 16.338 28.297 -0.000) 32.675 3.330 ( 17.957 31.103 -0.000) 35.915 4.835 ( 3.393 5.877 -0.000) 6.786 5.549 ( 5.750 9.958 -0.000) 11.499 6.756 ( -0.949 -1.644 -0.000) 1.898 7.599 ( 0.845 1.464 -0.000) 1.690 9.578 ( 10.284 17.813 -0.000) 20.569 9.749 ( -19.978 -34.602 0.000) 39.955 ======================= Grid point 1726 (411/417) ======================= q-point: ( 0.56 0.56 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -0.000 16.569 0.258) 16.571 1.932 ( -0.000 27.386 0.227) 27.387 3.044 ( 0.000 42.581 -0.129) 42.581 4.657 ( -0.000 0.070 0.111) 0.131 5.553 ( -0.000 21.402 1.297) 21.441 6.777 ( 0.000 -2.121 -0.067) 2.122 7.582 ( -0.000 1.507 0.696) 1.660 9.219 ( -0.000 9.598 8.822) 13.037 10.242 ( 0.000 -25.768 -12.190) 28.506 ======================= Grid point 1958 (412/417) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( -0.000 0.000 1.658) 1.658 0.428 ( -0.000 0.000 1.658) 1.658 0.836 ( -0.000 0.000 3.272) 3.272 4.630 ( 0.000 -0.000 -0.121) 0.121 4.630 ( 0.000 -0.000 -0.121) 0.121 6.884 ( 0.000 -0.000 -0.480) 0.480 7.534 ( 0.000 0.000 0.012) 0.012 7.534 ( -0.000 -0.000 0.012) 0.012 11.822 ( 0.000 -0.000 -0.019) 0.019 ======================= Grid point 1959 (413/417) ======================= q-point: ( 0.50 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1096 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 23.618 13.636 0.453) 27.276 0.848 ( 1.173 0.677 2.257) 2.632 1.161 ( 42.440 24.503 0.468) 49.008 4.635 ( 0.489 0.282 -0.098) 0.573 4.772 ( 11.883 6.860 -0.490) 13.730 6.867 ( -1.349 -0.779 -0.338) 1.594 7.545 ( 0.672 0.388 -0.804) 1.118 7.908 ( 29.434 16.994 -1.081) 34.004 11.576 ( -20.657 -11.927 0.551) 23.859 ======================= Grid point 1960 (414/417) ======================= q-point: ( 0.56 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 7.440 4.296 0.731) 8.622 1.366 ( 25.260 14.584 0.045) 29.168 2.139 ( 41.341 23.868 0.216) 47.737 4.649 ( 0.613 0.354 -0.132) 0.720 5.127 ( 18.055 10.424 -1.155) 20.880 6.825 ( -2.081 -1.202 -0.142) 2.408 7.560 ( 0.923 0.533 -1.094) 1.527 8.674 ( 33.334 19.245 -2.419) 38.567 10.941 ( -33.027 -19.068 3.109) 38.263 ======================= Grid point 1976 (415/417) ======================= q-point: ( 0.50 0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1088 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -0.000 27.232 0.608) 27.239 0.854 ( -0.000 1.231 1.036) 1.609 1.163 ( 0.000 49.012 0.117) 49.012 4.635 ( 0.000 0.544 -0.055) 0.547 4.769 ( -0.000 13.355 0.214) 13.357 6.866 ( 0.000 -1.552 -0.182) 1.562 7.537 ( -0.000 0.462 0.850) 0.967 7.910 ( 0.000 33.670 -1.487) 33.703 11.580 ( 0.000 -23.256 -0.287) 23.258 ======================= Grid point 1977 (416/417) ======================= q-point: ( 0.56 0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 1032 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 2.972 5.148 -0.000) 5.945 1.232 ( 15.571 26.971 -0.000) 31.143 1.868 ( 23.760 41.154 -0.000) 47.521 4.666 ( 1.396 2.417 -0.000) 2.791 4.993 ( 8.692 15.055 -0.000) 17.384 6.837 ( -1.139 -1.973 -0.000) 2.278 7.551 ( 0.481 0.833 -0.000) 0.962 8.464 ( 20.086 34.791 -0.000) 40.173 11.143 ( -17.673 -30.610 -0.000) 35.346 ======================= Grid point 2249 (417/417) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 5.83e-04 5.83e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( -0.000 0.000 0.000) 0.000 0.437 ( -0.000 0.000 0.000) 0.000 0.852 ( -0.000 0.000 0.000) 0.000 4.629 ( -0.000 0.000 0.000) 0.000 4.629 ( -0.000 0.000 0.000) 0.000 6.882 ( -0.000 0.000 0.000) 0.000 7.534 ( -0.000 0.000 0.000) 0.000 7.534 ( -0.000 0.000 0.000) 0.000 11.822 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/36864 10.0 109.733 109.733 10.373 0.000 -0.000 -0.000 3/36864 20.0 169.436 169.436 4.103 0.000 -0.000 -0.000 3/36864 30.0 157.350 157.350 2.647 0.000 -0.000 -0.000 3/36864 40.0 127.707 127.707 1.929 0.000 -0.000 -0.000 3/36864 50.0 99.376 99.376 1.499 0.000 -0.000 -0.000 3/36864 60.0 77.636 77.636 1.221 0.000 -0.000 -0.000 3/36864 70.0 62.006 62.006 1.032 0.000 -0.000 -0.000 3/36864 80.0 50.844 50.844 0.900 0.000 -0.000 -0.000 3/36864 90.0 42.741 42.741 0.803 0.000 -0.000 -0.000 3/36864 100.0 36.715 36.715 0.730 0.000 -0.000 -0.000 3/36864 110.0 32.117 32.117 0.673 0.000 -0.000 -0.000 3/36864 120.0 28.522 28.522 0.626 0.000 -0.000 -0.000 3/36864 130.0 25.649 25.649 0.587 0.000 -0.000 -0.000 3/36864 140.0 23.306 23.306 0.554 0.000 -0.000 -0.000 3/36864 150.0 21.363 21.363 0.525 0.000 -0.000 -0.000 3/36864 160.0 19.728 19.728 0.499 0.000 -0.000 -0.000 3/36864 170.0 18.332 18.332 0.476 0.000 -0.000 -0.000 3/36864 180.0 17.127 17.127 0.455 0.000 -0.000 -0.000 3/36864 190.0 16.076 16.076 0.436 0.000 -0.000 -0.000 3/36864 200.0 15.152 15.152 0.419 0.000 -0.000 -0.000 3/36864 210.0 14.332 14.332 0.402 0.000 -0.000 -0.000 3/36864 220.0 13.599 13.599 0.387 0.000 -0.000 -0.000 3/36864 230.0 12.941 12.941 0.373 0.000 -0.000 -0.000 3/36864 240.0 12.345 12.345 0.360 0.000 -0.000 -0.000 3/36864 250.0 11.804 11.804 0.348 0.000 -0.000 -0.000 3/36864 260.0 11.310 11.310 0.337 0.000 -0.000 -0.000 3/36864 270.0 10.857 10.857 0.326 0.000 -0.000 -0.000 3/36864 280.0 10.441 10.441 0.316 0.000 -0.000 -0.000 3/36864 290.0 10.055 10.055 0.307 0.000 -0.000 -0.000 3/36864 300.0 9.699 9.699 0.298 0.000 -0.000 -0.000 3/36864 310.0 9.367 9.367 0.289 0.000 -0.000 -0.000 3/36864 320.0 9.058 9.058 0.281 0.000 -0.000 -0.000 3/36864 330.0 8.769 8.769 0.274 0.000 -0.000 -0.000 3/36864 340.0 8.499 8.499 0.266 0.000 -0.000 -0.000 3/36864 350.0 8.245 8.245 0.259 0.000 -0.000 -0.000 3/36864 360.0 8.006 8.006 0.253 0.000 -0.000 -0.000 3/36864 370.0 7.781 7.781 0.247 0.000 -0.000 -0.000 3/36864 380.0 7.569 7.569 0.241 0.000 -0.000 -0.000 3/36864 390.0 7.368 7.368 0.235 0.000 -0.000 -0.000 3/36864 400.0 7.177 7.177 0.230 0.000 -0.000 -0.000 3/36864 410.0 6.997 6.997 0.225 0.000 -0.000 -0.000 3/36864 420.0 6.825 6.825 0.220 0.000 -0.000 -0.000 3/36864 430.0 6.662 6.662 0.215 0.000 -0.000 -0.000 3/36864 440.0 6.507 6.507 0.210 0.000 -0.000 -0.000 3/36864 450.0 6.359 6.359 0.206 0.000 -0.000 -0.000 3/36864 460.0 6.217 6.217 0.202 0.000 -0.000 -0.000 3/36864 470.0 6.082 6.082 0.198 0.000 -0.000 -0.000 3/36864 480.0 5.952 5.952 0.194 0.000 -0.000 -0.000 3/36864 490.0 5.829 5.829 0.190 0.000 -0.000 -0.000 3/36864 500.0 5.710 5.710 0.187 0.000 -0.000 -0.000 3/36864 510.0 5.596 5.596 0.183 0.000 -0.000 -0.000 3/36864 520.0 5.486 5.486 0.180 0.000 -0.000 -0.000 3/36864 530.0 5.381 5.381 0.176 0.000 -0.000 -0.000 3/36864 540.0 5.280 5.280 0.173 0.000 -0.000 -0.000 3/36864 550.0 5.183 5.183 0.170 0.000 -0.000 -0.000 3/36864 560.0 5.089 5.089 0.167 0.000 -0.000 -0.000 3/36864 570.0 4.998 4.998 0.165 0.000 -0.000 -0.000 3/36864 580.0 4.911 4.911 0.162 0.000 -0.000 -0.000 3/36864 590.0 4.827 4.827 0.159 0.000 -0.000 -0.000 3/36864 600.0 4.745 4.745 0.157 0.000 -0.000 -0.000 3/36864 610.0 4.667 4.667 0.154 0.000 -0.000 -0.000 3/36864 620.0 4.591 4.591 0.152 0.000 -0.000 -0.000 3/36864 630.0 4.517 4.517 0.150 0.000 -0.000 -0.000 3/36864 640.0 4.446 4.446 0.147 0.000 -0.000 -0.000 3/36864 650.0 4.377 4.377 0.145 0.000 -0.000 -0.000 3/36864 660.0 4.310 4.310 0.143 0.000 -0.000 -0.000 3/36864 670.0 4.245 4.245 0.141 0.000 -0.000 -0.000 3/36864 680.0 4.182 4.182 0.139 0.000 -0.000 -0.000 3/36864 690.0 4.121 4.121 0.137 0.000 -0.000 -0.000 3/36864 700.0 4.062 4.062 0.135 0.000 -0.000 -0.000 3/36864 710.0 4.004 4.004 0.133 0.000 -0.000 -0.000 3/36864 720.0 3.948 3.948 0.131 0.000 -0.000 -0.000 3/36864 730.0 3.894 3.894 0.130 0.000 -0.000 -0.000 3/36864 740.0 3.841 3.841 0.128 0.000 -0.000 -0.000 3/36864 750.0 3.789 3.789 0.126 0.000 -0.000 -0.000 3/36864 760.0 3.739 3.739 0.125 0.000 -0.000 -0.000 3/36864 770.0 3.690 3.690 0.123 0.000 -0.000 -0.000 3/36864 780.0 3.643 3.643 0.122 0.000 -0.000 -0.000 3/36864 790.0 3.596 3.596 0.120 0.000 -0.000 -0.000 3/36864 800.0 3.551 3.551 0.119 0.000 -0.000 -0.000 3/36864 810.0 3.507 3.507 0.117 0.000 -0.000 -0.000 3/36864 820.0 3.464 3.464 0.116 0.000 -0.000 -0.000 3/36864 830.0 3.422 3.422 0.114 0.000 -0.000 -0.000 3/36864 840.0 3.382 3.382 0.113 0.000 -0.000 -0.000 3/36864 850.0 3.342 3.342 0.112 0.000 -0.000 -0.000 3/36864 860.0 3.303 3.303 0.111 0.000 -0.000 -0.000 3/36864 870.0 3.265 3.265 0.109 0.000 -0.000 -0.000 3/36864 880.0 3.227 3.227 0.108 0.000 -0.000 -0.000 3/36864 890.0 3.191 3.191 0.107 0.000 -0.000 -0.000 3/36864 900.0 3.155 3.155 0.106 0.000 -0.000 -0.000 3/36864 910.0 3.121 3.121 0.105 0.000 -0.000 -0.000 3/36864 920.0 3.087 3.087 0.103 0.000 -0.000 -0.000 3/36864 930.0 3.053 3.053 0.102 0.000 -0.000 -0.000 3/36864 940.0 3.021 3.021 0.101 0.000 -0.000 -0.000 3/36864 950.0 2.989 2.989 0.100 0.000 -0.000 -0.000 3/36864 960.0 2.958 2.958 0.099 0.000 -0.000 -0.000 3/36864 970.0 2.927 2.927 0.098 0.000 -0.000 -0.000 3/36864 980.0 2.897 2.897 0.097 0.000 -0.000 -0.000 3/36864 990.0 2.868 2.868 0.096 0.000 -0.000 -0.000 3/36864 1000.0 2.839 2.839 0.095 0.000 -0.000 -0.000 3/36864 Thermal conductivity related properties were written into "kappa-m161616.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:22:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|