----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:11:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 1.983369445858896 1.145098883469110 6.369772293333327 b -1.983369445858892 1.145098883469110 6.369772293333327 c 0.000000000000003 -2.290197766938224 6.369772293333327 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 *2 Br 0.74821415530547 0.74821415530547 0.74821415530548 79.904 3 Br 0.25178584469452 0.25178584469453 0.25178584469452 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.966738891717789 0.000000000000000 0.000000000000000 b -1.983369445858895 3.435296650407335 0.000000000000000 c 0.000000000000000 0.000000000000000 19.109316880000002 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 1 3 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 1 *4 Br 0.66666666666667 0.33333333333333 0.08154748863881 79.904 > 2 5 Br 0.00000000000000 0.00000000000000 0.25178584469452 79.904 > 3 6 Br 0.33333333333333 0.66666666666667 0.41488082197214 79.904 > 2 7 Br 0.66666666666667 0.33333333333333 0.58511917802786 79.904 > 3 8 Br 0.00000000000000 0.00000000000000 0.74821415530547 79.904 > 2 9 Br 0.33333333333333 0.66666666666667 0.91845251136119 79.904 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.866955566871155 0.000000000000000 0.000000000000000 b -7.933477783435580 13.741186601629339 0.000000000000000 c 0.000000000000000 0.000000000000000 19.109316880000002 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 4 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 1 5 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 1 6 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 1 7 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 1 8 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 1 9 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 10 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 1 11 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 12 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 1 13 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 1 14 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 1 15 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 1 16 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 1 17 Cd 0.16666666666667 0.08333333333333 0.33333333333333 112.411 > 1 18 Cd 0.41666666666667 0.08333333333333 0.33333333333333 112.411 > 1 19 Cd 0.66666666666667 0.08333333333333 0.33333333333333 112.411 > 1 20 Cd 0.91666666666667 0.08333333333333 0.33333333333333 112.411 > 1 21 Cd 0.16666666666667 0.33333333333333 0.33333333333333 112.411 > 1 22 Cd 0.41666666666667 0.33333333333333 0.33333333333333 112.411 > 1 23 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 1 24 Cd 0.91666666666667 0.33333333333333 0.33333333333333 112.411 > 1 25 Cd 0.16666666666667 0.58333333333333 0.33333333333333 112.411 > 1 26 Cd 0.41666666666667 0.58333333333333 0.33333333333333 112.411 > 1 27 Cd 0.66666666666667 0.58333333333333 0.33333333333333 112.411 > 1 28 Cd 0.91666666666667 0.58333333333333 0.33333333333333 112.411 > 1 29 Cd 0.16666666666667 0.83333333333333 0.33333333333333 112.411 > 1 30 Cd 0.41666666666667 0.83333333333333 0.33333333333333 112.411 > 1 31 Cd 0.66666666666667 0.83333333333333 0.33333333333333 112.411 > 1 32 Cd 0.91666666666667 0.83333333333333 0.33333333333333 112.411 > 1 33 Cd 0.08333333333333 0.16666666666667 0.66666666666667 112.411 > 1 34 Cd 0.33333333333333 0.16666666666667 0.66666666666667 112.411 > 1 35 Cd 0.58333333333333 0.16666666666667 0.66666666666667 112.411 > 1 36 Cd 0.83333333333333 0.16666666666667 0.66666666666667 112.411 > 1 37 Cd 0.08333333333333 0.41666666666667 0.66666666666667 112.411 > 1 38 Cd 0.33333333333333 0.41666666666667 0.66666666666667 112.411 > 1 39 Cd 0.58333333333333 0.41666666666667 0.66666666666667 112.411 > 1 40 Cd 0.83333333333333 0.41666666666667 0.66666666666667 112.411 > 1 41 Cd 0.08333333333333 0.66666666666667 0.66666666666667 112.411 > 1 42 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 1 43 Cd 0.58333333333333 0.66666666666667 0.66666666666667 112.411 > 1 44 Cd 0.83333333333333 0.66666666666667 0.66666666666667 112.411 > 1 45 Cd 0.08333333333333 0.91666666666667 0.66666666666667 112.411 > 1 46 Cd 0.33333333333333 0.91666666666667 0.66666666666667 112.411 > 1 47 Cd 0.58333333333333 0.91666666666667 0.66666666666667 112.411 > 1 48 Cd 0.83333333333333 0.91666666666667 0.66666666666667 112.411 > 1 *49 Br 0.16666666666667 0.08333333333333 0.08154748863881 79.904 > 2 50 Br 0.41666666666667 0.08333333333333 0.08154748863881 79.904 > 2 51 Br 0.66666666666667 0.08333333333333 0.08154748863881 79.904 > 2 52 Br 0.91666666666667 0.08333333333333 0.08154748863881 79.904 > 2 53 Br 0.16666666666667 0.33333333333333 0.08154748863881 79.904 > 2 54 Br 0.41666666666667 0.33333333333333 0.08154748863881 79.904 > 2 55 Br 0.66666666666667 0.33333333333333 0.08154748863881 79.904 > 2 56 Br 0.91666666666667 0.33333333333333 0.08154748863881 79.904 > 2 57 Br 0.16666666666667 0.58333333333333 0.08154748863881 79.904 > 2 58 Br 0.41666666666667 0.58333333333333 0.08154748863881 79.904 > 2 59 Br 0.66666666666667 0.58333333333333 0.08154748863881 79.904 > 2 60 Br 0.91666666666667 0.58333333333333 0.08154748863881 79.904 > 2 61 Br 0.16666666666667 0.83333333333333 0.08154748863881 79.904 > 2 62 Br 0.41666666666667 0.83333333333333 0.08154748863881 79.904 > 2 63 Br 0.66666666666667 0.83333333333333 0.08154748863881 79.904 > 2 64 Br 0.91666666666667 0.83333333333333 0.08154748863881 79.904 > 2 65 Br 0.00000000000000 0.00000000000000 0.25178584469452 79.904 > 3 66 Br 0.25000000000000 0.00000000000000 0.25178584469452 79.904 > 3 67 Br 0.50000000000000 0.00000000000000 0.25178584469452 79.904 > 3 68 Br 0.75000000000000 0.00000000000000 0.25178584469452 79.904 > 3 69 Br 0.00000000000000 0.25000000000000 0.25178584469452 79.904 > 3 70 Br 0.25000000000000 0.25000000000000 0.25178584469452 79.904 > 3 71 Br 0.50000000000000 0.25000000000000 0.25178584469452 79.904 > 3 72 Br 0.75000000000000 0.25000000000000 0.25178584469452 79.904 > 3 73 Br 0.00000000000000 0.50000000000000 0.25178584469452 79.904 > 3 74 Br 0.25000000000000 0.50000000000000 0.25178584469452 79.904 > 3 75 Br 0.50000000000000 0.50000000000000 0.25178584469452 79.904 > 3 76 Br 0.75000000000000 0.50000000000000 0.25178584469452 79.904 > 3 77 Br 0.00000000000000 0.75000000000000 0.25178584469452 79.904 > 3 78 Br 0.25000000000000 0.75000000000000 0.25178584469452 79.904 > 3 79 Br 0.50000000000000 0.75000000000000 0.25178584469452 79.904 > 3 80 Br 0.75000000000000 0.75000000000000 0.25178584469452 79.904 > 3 81 Br 0.08333333333333 0.16666666666667 0.41488082197214 79.904 > 2 82 Br 0.33333333333333 0.16666666666667 0.41488082197214 79.904 > 2 83 Br 0.58333333333333 0.16666666666667 0.41488082197214 79.904 > 2 84 Br 0.83333333333333 0.16666666666667 0.41488082197214 79.904 > 2 85 Br 0.08333333333333 0.41666666666667 0.41488082197214 79.904 > 2 86 Br 0.33333333333333 0.41666666666667 0.41488082197214 79.904 > 2 87 Br 0.58333333333333 0.41666666666667 0.41488082197214 79.904 > 2 88 Br 0.83333333333333 0.41666666666667 0.41488082197214 79.904 > 2 89 Br 0.08333333333333 0.66666666666667 0.41488082197214 79.904 > 2 90 Br 0.33333333333333 0.66666666666667 0.41488082197214 79.904 > 2 91 Br 0.58333333333333 0.66666666666667 0.41488082197214 79.904 > 2 92 Br 0.83333333333333 0.66666666666667 0.41488082197214 79.904 > 2 93 Br 0.08333333333333 0.91666666666667 0.41488082197214 79.904 > 2 94 Br 0.33333333333333 0.91666666666667 0.41488082197214 79.904 > 2 95 Br 0.58333333333333 0.91666666666667 0.41488082197214 79.904 > 2 96 Br 0.83333333333333 0.91666666666667 0.41488082197214 79.904 > 2 97 Br 0.16666666666667 0.08333333333333 0.58511917802786 79.904 > 3 98 Br 0.41666666666667 0.08333333333333 0.58511917802786 79.904 > 3 99 Br 0.66666666666667 0.08333333333333 0.58511917802786 79.904 > 3 100 Br 0.91666666666667 0.08333333333333 0.58511917802786 79.904 > 3 101 Br 0.16666666666667 0.33333333333333 0.58511917802786 79.904 > 3 102 Br 0.41666666666667 0.33333333333333 0.58511917802786 79.904 > 3 103 Br 0.66666666666667 0.33333333333333 0.58511917802786 79.904 > 3 104 Br 0.91666666666667 0.33333333333333 0.58511917802786 79.904 > 3 105 Br 0.16666666666667 0.58333333333333 0.58511917802786 79.904 > 3 106 Br 0.41666666666667 0.58333333333333 0.58511917802786 79.904 > 3 107 Br 0.66666666666667 0.58333333333333 0.58511917802786 79.904 > 3 108 Br 0.91666666666667 0.58333333333333 0.58511917802786 79.904 > 3 109 Br 0.16666666666667 0.83333333333333 0.58511917802786 79.904 > 3 110 Br 0.41666666666667 0.83333333333333 0.58511917802786 79.904 > 3 111 Br 0.66666666666667 0.83333333333333 0.58511917802786 79.904 > 3 112 Br 0.91666666666667 0.83333333333333 0.58511917802786 79.904 > 3 113 Br 0.00000000000000 0.00000000000000 0.74821415530547 79.904 > 2 114 Br 0.25000000000000 0.00000000000000 0.74821415530547 79.904 > 2 115 Br 0.50000000000000 0.00000000000000 0.74821415530547 79.904 > 2 116 Br 0.75000000000000 0.00000000000000 0.74821415530547 79.904 > 2 117 Br 0.00000000000000 0.25000000000000 0.74821415530547 79.904 > 2 118 Br 0.25000000000000 0.25000000000000 0.74821415530547 79.904 > 2 119 Br 0.50000000000000 0.25000000000000 0.74821415530547 79.904 > 2 120 Br 0.75000000000000 0.25000000000000 0.74821415530547 79.904 > 2 121 Br 0.00000000000000 0.50000000000000 0.74821415530547 79.904 > 2 122 Br 0.25000000000000 0.50000000000000 0.74821415530547 79.904 > 2 123 Br 0.50000000000000 0.50000000000000 0.74821415530547 79.904 > 2 124 Br 0.75000000000000 0.50000000000000 0.74821415530547 79.904 > 2 125 Br 0.00000000000000 0.75000000000000 0.74821415530547 79.904 > 2 126 Br 0.25000000000000 0.75000000000000 0.74821415530547 79.904 > 2 127 Br 0.50000000000000 0.75000000000000 0.74821415530547 79.904 > 2 128 Br 0.75000000000000 0.75000000000000 0.74821415530547 79.904 > 2 129 Br 0.08333333333333 0.16666666666667 0.91845251136119 79.904 > 3 130 Br 0.33333333333333 0.16666666666667 0.91845251136119 79.904 > 3 131 Br 0.58333333333333 0.16666666666667 0.91845251136119 79.904 > 3 132 Br 0.83333333333333 0.16666666666667 0.91845251136119 79.904 > 3 133 Br 0.08333333333333 0.41666666666667 0.91845251136119 79.904 > 3 134 Br 0.33333333333333 0.41666666666667 0.91845251136119 79.904 > 3 135 Br 0.58333333333333 0.41666666666667 0.91845251136119 79.904 > 3 136 Br 0.83333333333333 0.41666666666667 0.91845251136119 79.904 > 3 137 Br 0.08333333333333 0.66666666666667 0.91845251136119 79.904 > 3 138 Br 0.33333333333333 0.66666666666667 0.91845251136119 79.904 > 3 139 Br 0.58333333333333 0.66666666666667 0.91845251136119 79.904 > 3 140 Br 0.83333333333333 0.66666666666667 0.91845251136119 79.904 > 3 141 Br 0.08333333333333 0.91666666666667 0.91845251136119 79.904 > 3 142 Br 0.33333333333333 0.91666666666667 0.91845251136119 79.904 > 3 143 Br 0.58333333333333 0.91666666666667 0.91845251136119 79.904 > 3 144 Br 0.83333333333333 0.91666666666667 0.91845251136119 79.904 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4331785 -0.0000000 0.0000000 0.0000000 4.4331785 0.0000000 0.0000000 0.0000000 3.5925676 -------------------------- Born effective charges -------------------------- 1 Cd 2.7327264 -0.0000000 0.0000000 0.0000000 2.7327264 0.0000000 0.0000000 0.0000000 1.5249045 2 Br -1.3663632 0.0000000 0.0000000 -0.0000000 -1.3663632 0.0000000 0.0000000 0.0000000 -0.7624522 3 Br -1.3663632 0.0000000 0.0000000 -0.0000000 -1.3663632 0.0000000 0.0000000 0.0000000 -0.7624522 ---------------------------------------------------------------------------- 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): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 65 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (215, 211), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (48, 46), data: True |-- (65, 65), data: True |-- (99, 97), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 80 / 80 - Time: 0.191 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.203 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 65 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (215, 211), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (48, 46), data: True |-- (65, 65), 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 18:11:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:11:39]------------------------- 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 1.983369445858896 1.145098883469110 6.369772293333327 b -1.983369445858892 1.145098883469110 6.369772293333327 c 0.000000000000003 -2.290197766938224 6.369772293333327 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 Br 0.74821415530547 0.74821415530547 0.74821415530548 79.904 3 Br 0.25178584469452 0.25178584469453 0.25178584469452 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.866955566871155 0.000000000000000 0.000000000000000 b -7.933477783435580 13.741186601629339 0.000000000000000 c 0.000000000000000 0.000000000000000 19.109316880000002 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 4 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 1 5 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 1 6 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 1 7 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 1 8 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 1 9 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 10 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 1 11 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 12 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 1 13 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 1 14 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 1 15 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 1 16 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 1 17 Cd 0.16666666666667 0.08333333333333 0.33333333333333 112.411 > 1 18 Cd 0.41666666666667 0.08333333333333 0.33333333333333 112.411 > 1 19 Cd 0.66666666666667 0.08333333333333 0.33333333333333 112.411 > 1 20 Cd 0.91666666666667 0.08333333333333 0.33333333333333 112.411 > 1 21 Cd 0.16666666666667 0.33333333333333 0.33333333333333 112.411 > 1 22 Cd 0.41666666666667 0.33333333333333 0.33333333333333 112.411 > 1 23 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 1 24 Cd 0.91666666666667 0.33333333333333 0.33333333333333 112.411 > 1 25 Cd 0.16666666666667 0.58333333333333 0.33333333333333 112.411 > 1 26 Cd 0.41666666666667 0.58333333333333 0.33333333333333 112.411 > 1 27 Cd 0.66666666666667 0.58333333333333 0.33333333333333 112.411 > 1 28 Cd 0.91666666666667 0.58333333333333 0.33333333333333 112.411 > 1 29 Cd 0.16666666666667 0.83333333333333 0.33333333333333 112.411 > 1 30 Cd 0.41666666666667 0.83333333333333 0.33333333333333 112.411 > 1 31 Cd 0.66666666666667 0.83333333333333 0.33333333333333 112.411 > 1 32 Cd 0.91666666666667 0.83333333333333 0.33333333333333 112.411 > 1 33 Cd 0.08333333333333 0.16666666666667 0.66666666666667 112.411 > 1 34 Cd 0.33333333333333 0.16666666666667 0.66666666666667 112.411 > 1 35 Cd 0.58333333333333 0.16666666666667 0.66666666666667 112.411 > 1 36 Cd 0.83333333333333 0.16666666666667 0.66666666666667 112.411 > 1 37 Cd 0.08333333333333 0.41666666666667 0.66666666666667 112.411 > 1 38 Cd 0.33333333333333 0.41666666666667 0.66666666666667 112.411 > 1 39 Cd 0.58333333333333 0.41666666666667 0.66666666666667 112.411 > 1 40 Cd 0.83333333333333 0.41666666666667 0.66666666666667 112.411 > 1 41 Cd 0.08333333333333 0.66666666666667 0.66666666666667 112.411 > 1 42 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 1 43 Cd 0.58333333333333 0.66666666666667 0.66666666666667 112.411 > 1 44 Cd 0.83333333333333 0.66666666666667 0.66666666666667 112.411 > 1 45 Cd 0.08333333333333 0.91666666666667 0.66666666666667 112.411 > 1 46 Cd 0.33333333333333 0.91666666666667 0.66666666666667 112.411 > 1 47 Cd 0.58333333333333 0.91666666666667 0.66666666666667 112.411 > 1 48 Cd 0.83333333333333 0.91666666666667 0.66666666666667 112.411 > 1 49 Br 0.16666666666667 0.08333333333333 0.08154748863881 79.904 > 49 50 Br 0.41666666666667 0.08333333333333 0.08154748863881 79.904 > 49 51 Br 0.66666666666667 0.08333333333333 0.08154748863881 79.904 > 49 52 Br 0.91666666666667 0.08333333333333 0.08154748863881 79.904 > 49 53 Br 0.16666666666667 0.33333333333333 0.08154748863881 79.904 > 49 54 Br 0.41666666666667 0.33333333333333 0.08154748863881 79.904 > 49 55 Br 0.66666666666667 0.33333333333333 0.08154748863881 79.904 > 49 56 Br 0.91666666666667 0.33333333333333 0.08154748863881 79.904 > 49 57 Br 0.16666666666667 0.58333333333333 0.08154748863881 79.904 > 49 58 Br 0.41666666666667 0.58333333333333 0.08154748863881 79.904 > 49 59 Br 0.66666666666667 0.58333333333333 0.08154748863881 79.904 > 49 60 Br 0.91666666666667 0.58333333333333 0.08154748863881 79.904 > 49 61 Br 0.16666666666667 0.83333333333333 0.08154748863881 79.904 > 49 62 Br 0.41666666666667 0.83333333333333 0.08154748863881 79.904 > 49 63 Br 0.66666666666667 0.83333333333333 0.08154748863881 79.904 > 49 64 Br 0.91666666666667 0.83333333333333 0.08154748863881 79.904 > 49 65 Br 0.00000000000000 0.00000000000000 0.25178584469452 79.904 > 65 66 Br 0.25000000000000 0.00000000000000 0.25178584469452 79.904 > 65 67 Br 0.50000000000000 0.00000000000000 0.25178584469452 79.904 > 65 68 Br 0.75000000000000 0.00000000000000 0.25178584469452 79.904 > 65 69 Br 0.00000000000000 0.25000000000000 0.25178584469452 79.904 > 65 70 Br 0.25000000000000 0.25000000000000 0.25178584469452 79.904 > 65 71 Br 0.50000000000000 0.25000000000000 0.25178584469452 79.904 > 65 72 Br 0.75000000000000 0.25000000000000 0.25178584469452 79.904 > 65 73 Br 0.00000000000000 0.50000000000000 0.25178584469452 79.904 > 65 74 Br 0.25000000000000 0.50000000000000 0.25178584469452 79.904 > 65 75 Br 0.50000000000000 0.50000000000000 0.25178584469452 79.904 > 65 76 Br 0.75000000000000 0.50000000000000 0.25178584469452 79.904 > 65 77 Br 0.00000000000000 0.75000000000000 0.25178584469452 79.904 > 65 78 Br 0.25000000000000 0.75000000000000 0.25178584469452 79.904 > 65 79 Br 0.50000000000000 0.75000000000000 0.25178584469452 79.904 > 65 80 Br 0.75000000000000 0.75000000000000 0.25178584469452 79.904 > 65 81 Br 0.08333333333333 0.16666666666667 0.41488082197214 79.904 > 49 82 Br 0.33333333333333 0.16666666666667 0.41488082197214 79.904 > 49 83 Br 0.58333333333333 0.16666666666667 0.41488082197214 79.904 > 49 84 Br 0.83333333333333 0.16666666666667 0.41488082197214 79.904 > 49 85 Br 0.08333333333333 0.41666666666667 0.41488082197214 79.904 > 49 86 Br 0.33333333333333 0.41666666666667 0.41488082197214 79.904 > 49 87 Br 0.58333333333333 0.41666666666667 0.41488082197214 79.904 > 49 88 Br 0.83333333333333 0.41666666666667 0.41488082197214 79.904 > 49 89 Br 0.08333333333333 0.66666666666667 0.41488082197214 79.904 > 49 90 Br 0.33333333333333 0.66666666666667 0.41488082197214 79.904 > 49 91 Br 0.58333333333333 0.66666666666667 0.41488082197214 79.904 > 49 92 Br 0.83333333333333 0.66666666666667 0.41488082197214 79.904 > 49 93 Br 0.08333333333333 0.91666666666667 0.41488082197214 79.904 > 49 94 Br 0.33333333333333 0.91666666666667 0.41488082197214 79.904 > 49 95 Br 0.58333333333333 0.91666666666667 0.41488082197214 79.904 > 49 96 Br 0.83333333333333 0.91666666666667 0.41488082197214 79.904 > 49 97 Br 0.16666666666667 0.08333333333333 0.58511917802786 79.904 > 65 98 Br 0.41666666666667 0.08333333333333 0.58511917802786 79.904 > 65 99 Br 0.66666666666667 0.08333333333333 0.58511917802786 79.904 > 65 100 Br 0.91666666666667 0.08333333333333 0.58511917802786 79.904 > 65 101 Br 0.16666666666667 0.33333333333333 0.58511917802786 79.904 > 65 102 Br 0.41666666666667 0.33333333333333 0.58511917802786 79.904 > 65 103 Br 0.66666666666667 0.33333333333333 0.58511917802786 79.904 > 65 104 Br 0.91666666666667 0.33333333333333 0.58511917802786 79.904 > 65 105 Br 0.16666666666667 0.58333333333333 0.58511917802786 79.904 > 65 106 Br 0.41666666666667 0.58333333333333 0.58511917802786 79.904 > 65 107 Br 0.66666666666667 0.58333333333333 0.58511917802786 79.904 > 65 108 Br 0.91666666666667 0.58333333333333 0.58511917802786 79.904 > 65 109 Br 0.16666666666667 0.83333333333333 0.58511917802786 79.904 > 65 110 Br 0.41666666666667 0.83333333333333 0.58511917802786 79.904 > 65 111 Br 0.66666666666667 0.83333333333333 0.58511917802786 79.904 > 65 112 Br 0.91666666666667 0.83333333333333 0.58511917802786 79.904 > 65 113 Br 0.00000000000000 0.00000000000000 0.74821415530547 79.904 > 49 114 Br 0.25000000000000 0.00000000000000 0.74821415530547 79.904 > 49 115 Br 0.50000000000000 0.00000000000000 0.74821415530547 79.904 > 49 116 Br 0.75000000000000 0.00000000000000 0.74821415530547 79.904 > 49 117 Br 0.00000000000000 0.25000000000000 0.74821415530547 79.904 > 49 118 Br 0.25000000000000 0.25000000000000 0.74821415530547 79.904 > 49 119 Br 0.50000000000000 0.25000000000000 0.74821415530547 79.904 > 49 120 Br 0.75000000000000 0.25000000000000 0.74821415530547 79.904 > 49 121 Br 0.00000000000000 0.50000000000000 0.74821415530547 79.904 > 49 122 Br 0.25000000000000 0.50000000000000 0.74821415530547 79.904 > 49 123 Br 0.50000000000000 0.50000000000000 0.74821415530547 79.904 > 49 124 Br 0.75000000000000 0.50000000000000 0.74821415530547 79.904 > 49 125 Br 0.00000000000000 0.75000000000000 0.74821415530547 79.904 > 49 126 Br 0.25000000000000 0.75000000000000 0.74821415530547 79.904 > 49 127 Br 0.50000000000000 0.75000000000000 0.74821415530547 79.904 > 49 128 Br 0.75000000000000 0.75000000000000 0.74821415530547 79.904 > 49 129 Br 0.08333333333333 0.16666666666667 0.91845251136119 79.904 > 65 130 Br 0.33333333333333 0.16666666666667 0.91845251136119 79.904 > 65 131 Br 0.58333333333333 0.16666666666667 0.91845251136119 79.904 > 65 132 Br 0.83333333333333 0.16666666666667 0.91845251136119 79.904 > 65 133 Br 0.08333333333333 0.41666666666667 0.91845251136119 79.904 > 65 134 Br 0.33333333333333 0.41666666666667 0.91845251136119 79.904 > 65 135 Br 0.58333333333333 0.41666666666667 0.91845251136119 79.904 > 65 136 Br 0.83333333333333 0.41666666666667 0.91845251136119 79.904 > 65 137 Br 0.08333333333333 0.66666666666667 0.91845251136119 79.904 > 65 138 Br 0.33333333333333 0.66666666666667 0.91845251136119 79.904 > 65 139 Br 0.58333333333333 0.66666666666667 0.91845251136119 79.904 > 65 140 Br 0.83333333333333 0.66666666666667 0.91845251136119 79.904 > 65 141 Br 0.08333333333333 0.91666666666667 0.91845251136119 79.904 > 65 142 Br 0.33333333333333 0.91666666666667 0.91845251136119 79.904 > 65 143 Br 0.58333333333333 0.91666666666667 0.91845251136119 79.904 > 65 144 Br 0.83333333333333 0.91666666666667 0.91845251136119 79.904 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4331785 -0.0000000 0.0000000 0.0000000 4.4331785 0.0000000 0.0000000 0.0000000 3.5925676 -------------------------- Born effective charges -------------------------- 1 Cd 2.7327264 -0.0000000 0.0000000 0.0000000 2.7327264 0.0000000 0.0000000 0.0000000 1.5249045 2 Br -1.3663632 0.0000000 0.0000000 -0.0000000 -1.3663632 0.0000000 0.0000000 0.0000000 -0.7624522 3 Br -1.3663632 0.0000000 0.0000000 -0.0000000 -1.3663632 0.0000000 0.0000000 0.0000000 -0.7624522 ---------------------------------------------------------------------------- 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: 0.00000005 (zzz) 0.00000005 (zzz) 0.00000005 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:11:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:11:44]------------------------- 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 1.983369445858896 1.145098883469110 6.369772293333327 b -1.983369445858892 1.145098883469110 6.369772293333327 c 0.000000000000003 -2.290197766938224 6.369772293333327 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 Br 0.74821415530547 0.74821415530547 0.74821415530548 79.904 3 Br 0.25178584469452 0.25178584469453 0.25178584469452 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.866955566871155 0.000000000000000 0.000000000000000 b -7.933477783435580 13.741186601629339 0.000000000000000 c 0.000000000000000 0.000000000000000 19.109316880000002 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 4 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 1 5 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 1 6 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 1 7 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 1 8 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 1 9 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 10 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 1 11 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 12 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 1 13 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 1 14 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 1 15 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 1 16 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 1 17 Cd 0.16666666666667 0.08333333333333 0.33333333333333 112.411 > 1 18 Cd 0.41666666666667 0.08333333333333 0.33333333333333 112.411 > 1 19 Cd 0.66666666666667 0.08333333333333 0.33333333333333 112.411 > 1 20 Cd 0.91666666666667 0.08333333333333 0.33333333333333 112.411 > 1 21 Cd 0.16666666666667 0.33333333333333 0.33333333333333 112.411 > 1 22 Cd 0.41666666666667 0.33333333333333 0.33333333333333 112.411 > 1 23 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 1 24 Cd 0.91666666666667 0.33333333333333 0.33333333333333 112.411 > 1 25 Cd 0.16666666666667 0.58333333333333 0.33333333333333 112.411 > 1 26 Cd 0.41666666666667 0.58333333333333 0.33333333333333 112.411 > 1 27 Cd 0.66666666666667 0.58333333333333 0.33333333333333 112.411 > 1 28 Cd 0.91666666666667 0.58333333333333 0.33333333333333 112.411 > 1 29 Cd 0.16666666666667 0.83333333333333 0.33333333333333 112.411 > 1 30 Cd 0.41666666666667 0.83333333333333 0.33333333333333 112.411 > 1 31 Cd 0.66666666666667 0.83333333333333 0.33333333333333 112.411 > 1 32 Cd 0.91666666666667 0.83333333333333 0.33333333333333 112.411 > 1 33 Cd 0.08333333333333 0.16666666666667 0.66666666666667 112.411 > 1 34 Cd 0.33333333333333 0.16666666666667 0.66666666666667 112.411 > 1 35 Cd 0.58333333333333 0.16666666666667 0.66666666666667 112.411 > 1 36 Cd 0.83333333333333 0.16666666666667 0.66666666666667 112.411 > 1 37 Cd 0.08333333333333 0.41666666666667 0.66666666666667 112.411 > 1 38 Cd 0.33333333333333 0.41666666666667 0.66666666666667 112.411 > 1 39 Cd 0.58333333333333 0.41666666666667 0.66666666666667 112.411 > 1 40 Cd 0.83333333333333 0.41666666666667 0.66666666666667 112.411 > 1 41 Cd 0.08333333333333 0.66666666666667 0.66666666666667 112.411 > 1 42 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 1 43 Cd 0.58333333333333 0.66666666666667 0.66666666666667 112.411 > 1 44 Cd 0.83333333333333 0.66666666666667 0.66666666666667 112.411 > 1 45 Cd 0.08333333333333 0.91666666666667 0.66666666666667 112.411 > 1 46 Cd 0.33333333333333 0.91666666666667 0.66666666666667 112.411 > 1 47 Cd 0.58333333333333 0.91666666666667 0.66666666666667 112.411 > 1 48 Cd 0.83333333333333 0.91666666666667 0.66666666666667 112.411 > 1 49 Br 0.16666666666667 0.08333333333333 0.08154748863881 79.904 > 49 50 Br 0.41666666666667 0.08333333333333 0.08154748863881 79.904 > 49 51 Br 0.66666666666667 0.08333333333333 0.08154748863881 79.904 > 49 52 Br 0.91666666666667 0.08333333333333 0.08154748863881 79.904 > 49 53 Br 0.16666666666667 0.33333333333333 0.08154748863881 79.904 > 49 54 Br 0.41666666666667 0.33333333333333 0.08154748863881 79.904 > 49 55 Br 0.66666666666667 0.33333333333333 0.08154748863881 79.904 > 49 56 Br 0.91666666666667 0.33333333333333 0.08154748863881 79.904 > 49 57 Br 0.16666666666667 0.58333333333333 0.08154748863881 79.904 > 49 58 Br 0.41666666666667 0.58333333333333 0.08154748863881 79.904 > 49 59 Br 0.66666666666667 0.58333333333333 0.08154748863881 79.904 > 49 60 Br 0.91666666666667 0.58333333333333 0.08154748863881 79.904 > 49 61 Br 0.16666666666667 0.83333333333333 0.08154748863881 79.904 > 49 62 Br 0.41666666666667 0.83333333333333 0.08154748863881 79.904 > 49 63 Br 0.66666666666667 0.83333333333333 0.08154748863881 79.904 > 49 64 Br 0.91666666666667 0.83333333333333 0.08154748863881 79.904 > 49 65 Br 0.00000000000000 0.00000000000000 0.25178584469452 79.904 > 65 66 Br 0.25000000000000 0.00000000000000 0.25178584469452 79.904 > 65 67 Br 0.50000000000000 0.00000000000000 0.25178584469452 79.904 > 65 68 Br 0.75000000000000 0.00000000000000 0.25178584469452 79.904 > 65 69 Br 0.00000000000000 0.25000000000000 0.25178584469452 79.904 > 65 70 Br 0.25000000000000 0.25000000000000 0.25178584469452 79.904 > 65 71 Br 0.50000000000000 0.25000000000000 0.25178584469452 79.904 > 65 72 Br 0.75000000000000 0.25000000000000 0.25178584469452 79.904 > 65 73 Br 0.00000000000000 0.50000000000000 0.25178584469452 79.904 > 65 74 Br 0.25000000000000 0.50000000000000 0.25178584469452 79.904 > 65 75 Br 0.50000000000000 0.50000000000000 0.25178584469452 79.904 > 65 76 Br 0.75000000000000 0.50000000000000 0.25178584469452 79.904 > 65 77 Br 0.00000000000000 0.75000000000000 0.25178584469452 79.904 > 65 78 Br 0.25000000000000 0.75000000000000 0.25178584469452 79.904 > 65 79 Br 0.50000000000000 0.75000000000000 0.25178584469452 79.904 > 65 80 Br 0.75000000000000 0.75000000000000 0.25178584469452 79.904 > 65 81 Br 0.08333333333333 0.16666666666667 0.41488082197214 79.904 > 49 82 Br 0.33333333333333 0.16666666666667 0.41488082197214 79.904 > 49 83 Br 0.58333333333333 0.16666666666667 0.41488082197214 79.904 > 49 84 Br 0.83333333333333 0.16666666666667 0.41488082197214 79.904 > 49 85 Br 0.08333333333333 0.41666666666667 0.41488082197214 79.904 > 49 86 Br 0.33333333333333 0.41666666666667 0.41488082197214 79.904 > 49 87 Br 0.58333333333333 0.41666666666667 0.41488082197214 79.904 > 49 88 Br 0.83333333333333 0.41666666666667 0.41488082197214 79.904 > 49 89 Br 0.08333333333333 0.66666666666667 0.41488082197214 79.904 > 49 90 Br 0.33333333333333 0.66666666666667 0.41488082197214 79.904 > 49 91 Br 0.58333333333333 0.66666666666667 0.41488082197214 79.904 > 49 92 Br 0.83333333333333 0.66666666666667 0.41488082197214 79.904 > 49 93 Br 0.08333333333333 0.91666666666667 0.41488082197214 79.904 > 49 94 Br 0.33333333333333 0.91666666666667 0.41488082197214 79.904 > 49 95 Br 0.58333333333333 0.91666666666667 0.41488082197214 79.904 > 49 96 Br 0.83333333333333 0.91666666666667 0.41488082197214 79.904 > 49 97 Br 0.16666666666667 0.08333333333333 0.58511917802786 79.904 > 65 98 Br 0.41666666666667 0.08333333333333 0.58511917802786 79.904 > 65 99 Br 0.66666666666667 0.08333333333333 0.58511917802786 79.904 > 65 100 Br 0.91666666666667 0.08333333333333 0.58511917802786 79.904 > 65 101 Br 0.16666666666667 0.33333333333333 0.58511917802786 79.904 > 65 102 Br 0.41666666666667 0.33333333333333 0.58511917802786 79.904 > 65 103 Br 0.66666666666667 0.33333333333333 0.58511917802786 79.904 > 65 104 Br 0.91666666666667 0.33333333333333 0.58511917802786 79.904 > 65 105 Br 0.16666666666667 0.58333333333333 0.58511917802786 79.904 > 65 106 Br 0.41666666666667 0.58333333333333 0.58511917802786 79.904 > 65 107 Br 0.66666666666667 0.58333333333333 0.58511917802786 79.904 > 65 108 Br 0.91666666666667 0.58333333333333 0.58511917802786 79.904 > 65 109 Br 0.16666666666667 0.83333333333333 0.58511917802786 79.904 > 65 110 Br 0.41666666666667 0.83333333333333 0.58511917802786 79.904 > 65 111 Br 0.66666666666667 0.83333333333333 0.58511917802786 79.904 > 65 112 Br 0.91666666666667 0.83333333333333 0.58511917802786 79.904 > 65 113 Br 0.00000000000000 0.00000000000000 0.74821415530547 79.904 > 49 114 Br 0.25000000000000 0.00000000000000 0.74821415530547 79.904 > 49 115 Br 0.50000000000000 0.00000000000000 0.74821415530547 79.904 > 49 116 Br 0.75000000000000 0.00000000000000 0.74821415530547 79.904 > 49 117 Br 0.00000000000000 0.25000000000000 0.74821415530547 79.904 > 49 118 Br 0.25000000000000 0.25000000000000 0.74821415530547 79.904 > 49 119 Br 0.50000000000000 0.25000000000000 0.74821415530547 79.904 > 49 120 Br 0.75000000000000 0.25000000000000 0.74821415530547 79.904 > 49 121 Br 0.00000000000000 0.50000000000000 0.74821415530547 79.904 > 49 122 Br 0.25000000000000 0.50000000000000 0.74821415530547 79.904 > 49 123 Br 0.50000000000000 0.50000000000000 0.74821415530547 79.904 > 49 124 Br 0.75000000000000 0.50000000000000 0.74821415530547 79.904 > 49 125 Br 0.00000000000000 0.75000000000000 0.74821415530547 79.904 > 49 126 Br 0.25000000000000 0.75000000000000 0.74821415530547 79.904 > 49 127 Br 0.50000000000000 0.75000000000000 0.74821415530547 79.904 > 49 128 Br 0.75000000000000 0.75000000000000 0.74821415530547 79.904 > 49 129 Br 0.08333333333333 0.16666666666667 0.91845251136119 79.904 > 65 130 Br 0.33333333333333 0.16666666666667 0.91845251136119 79.904 > 65 131 Br 0.58333333333333 0.16666666666667 0.91845251136119 79.904 > 65 132 Br 0.83333333333333 0.16666666666667 0.91845251136119 79.904 > 65 133 Br 0.08333333333333 0.41666666666667 0.91845251136119 79.904 > 65 134 Br 0.33333333333333 0.41666666666667 0.91845251136119 79.904 > 65 135 Br 0.58333333333333 0.41666666666667 0.91845251136119 79.904 > 65 136 Br 0.83333333333333 0.41666666666667 0.91845251136119 79.904 > 65 137 Br 0.08333333333333 0.66666666666667 0.91845251136119 79.904 > 65 138 Br 0.33333333333333 0.66666666666667 0.91845251136119 79.904 > 65 139 Br 0.58333333333333 0.66666666666667 0.91845251136119 79.904 > 65 140 Br 0.83333333333333 0.66666666666667 0.91845251136119 79.904 > 65 141 Br 0.08333333333333 0.91666666666667 0.91845251136119 79.904 > 65 142 Br 0.33333333333333 0.91666666666667 0.91845251136119 79.904 > 65 143 Br 0.58333333333333 0.91666666666667 0.91845251136119 79.904 > 65 144 Br 0.83333333333333 0.91666666666667 0.91845251136119 79.904 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4331785 -0.0000000 0.0000000 0.0000000 4.4331785 0.0000000 0.0000000 0.0000000 3.5925676 -------------------------- Born effective charges -------------------------- 1 Cd 2.7327264 -0.0000000 0.0000000 0.0000000 2.7327264 0.0000000 0.0000000 0.0000000 1.5249045 2 Br -1.3663632 0.0000000 0.0000000 -0.0000000 -1.3663632 0.0000000 0.0000000 0.0000000 -0.7624522 3 Br -1.3663632 0.0000000 0.0000000 -0.0000000 -1.3663632 0.0000000 0.0000000 0.0000000 -0.7624522 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (zzz) 0.00000005 (zzz) 0.00000005 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 15 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.94, Number of G-points: 323, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/344) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 4.268 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/344) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.147 ( 7.335 4.235 5.238) 9.958 0.320 ( 13.881 8.014 1.567) 16.105 0.588 ( 25.658 14.814 -0.051) 29.627 2.323 ( 0.457 0.264 -0.146) 0.547 2.449 ( 10.762 6.213 1.632) 12.534 3.388 ( 1.737 1.003 0.309) 2.029 4.249 ( -1.579 -0.912 -0.549) 1.904 4.763 ( 4.170 2.408 -35.322) 35.648 4.980 ( -7.320 -4.226 21.646) 23.238 ======================= Grid point 2 (3/344) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 9.845 5.684 3.696) 11.954 0.629 ( 13.069 7.545 1.466) 15.161 1.137 ( 23.174 13.379 -0.309) 26.761 2.332 ( 0.298 0.172 -0.200) 0.398 2.765 ( 15.773 9.107 2.291) 18.357 3.446 ( 3.251 1.877 0.368) 3.771 4.200 ( -2.391 -1.381 -0.900) 2.904 4.657 ( -8.946 -5.165 0.137) 10.331 4.916 ( 0.375 0.216 -6.989) 7.003 ======================= Grid point 3 (4/344) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 10.202 5.890 2.172) 11.979 0.911 ( 11.594 6.694 1.255) 13.447 1.613 ( 19.270 11.126 -0.839) 22.267 2.331 ( -0.356 -0.205 -0.211) 0.462 3.130 ( 15.365 8.871 2.083) 17.864 3.531 ( 4.188 2.418 0.204) 4.840 4.142 ( -2.501 -1.444 -0.622) 2.954 4.400 ( -13.413 -7.744 4.434) 16.110 4.928 ( 2.535 1.463 -8.978) 9.443 ======================= Grid point 4 (5/344) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 9.599 5.542 0.646) 11.103 1.152 ( 9.406 5.431 0.947) 10.902 1.987 ( 14.410 8.320 -1.605) 16.716 2.316 ( -0.837 -0.483 -0.255) 0.999 3.434 ( 10.052 5.804 1.958) 11.771 3.628 ( 4.262 2.461 0.020) 4.921 4.051 ( -7.514 -4.338 2.356) 8.991 4.172 ( -4.686 -2.706 0.376) 5.424 4.952 ( 1.827 1.055 -6.196) 6.545 ======================= Grid point 5 (6/344) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 8.443 4.874 -0.599) 9.767 1.335 ( 6.656 3.843 0.625) 7.711 2.247 ( 9.455 5.459 -2.209) 11.139 2.297 ( -0.730 -0.422 -0.298) 0.894 3.515 ( -4.478 -2.585 3.309) 6.138 3.716 ( 3.519 2.032 -0.067) 4.064 3.960 ( 1.778 1.027 0.844) 2.220 4.148 ( 0.776 0.448 -0.263) 0.933 4.962 ( 0.590 0.341 -3.915) 3.974 ======================= Grid point 6 (7/344) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 6.228 3.596 -1.074) 7.271 1.453 ( 3.777 2.181 0.353) 4.375 2.284 ( -0.296 -0.171 -0.260) 0.429 2.402 ( 5.249 3.031 -2.057) 6.401 3.364 ( -7.584 -4.379 3.003) 9.258 3.782 ( 2.257 1.303 -0.066) 2.607 4.061 ( 4.993 2.883 0.118) 5.766 4.177 ( 1.479 0.854 0.030) 1.708 4.953 ( -0.317 -0.183 -2.274) 2.303 ======================= Grid point 7 (8/344) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 2.377 1.372 -0.529) 2.795 1.509 ( 1.190 0.687 0.117) 1.378 2.280 ( -0.037 -0.021 -0.106) 0.114 2.475 ( 1.719 0.992 -0.872) 2.168 3.247 ( -3.060 -1.767 1.227) 3.741 3.816 ( 0.770 0.445 -0.025) 0.890 4.147 ( 2.263 1.306 0.090) 2.614 4.200 ( 0.417 0.241 0.015) 0.482 4.939 ( -0.297 -0.171 -0.782) 0.853 ======================= Grid point 16 (9/344) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.164 ( 0.000 6.849 7.768) 10.356 0.315 ( 0.000 15.882 0.581) 15.893 0.596 ( 0.000 29.496 1.573) 29.538 2.323 ( -0.000 0.502 -0.165) 0.528 2.433 ( -0.000 11.759 -1.243) 11.824 3.385 ( -0.000 1.930 -0.164) 1.937 4.246 ( -0.000 -1.747 -1.327) 2.194 4.588 ( -0.000 11.270 -40.165) 41.716 5.099 ( 0.000 -8.505 18.475) 20.339 ======================= Grid point 17 (10/344) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( 5.260 7.641 5.678) 10.876 0.564 ( 9.028 14.129 1.188) 16.810 0.993 ( 12.897 23.560 0.677) 26.868 2.390 ( 1.715 4.124 -0.773) 4.533 2.590 ( 8.347 9.377 0.577) 12.568 3.435 ( 2.480 3.757 0.194) 4.506 4.209 ( -1.245 -2.191 -1.588) 2.979 4.603 ( 4.530 -1.949 -16.420) 17.144 4.996 ( -8.301 -2.441 5.882) 10.462 ======================= Grid point 18 (11/344) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 8.210 7.100 3.337) 11.356 0.857 ( 8.657 13.841 1.336) 16.380 1.437 ( 15.751 16.580 -0.251) 22.871 2.424 ( -4.142 8.433 -0.859) 9.435 2.872 ( 17.044 0.973 1.386) 17.128 3.538 ( 3.205 7.285 0.436) 7.970 4.158 ( -1.670 -1.915 -1.425) 2.913 4.520 ( -5.739 -8.893 0.746) 10.611 4.890 ( -2.406 1.947 -6.406) 7.114 ======================= Grid point 19 (12/344) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 8.829 6.174 1.299) 10.851 1.123 ( 6.424 13.478 1.117) 14.972 1.824 ( 14.453 10.778 -1.221) 18.070 2.417 ( -5.987 8.581 -0.639) 10.483 3.149 ( 17.338 -5.978 1.087) 18.372 3.681 ( 3.048 10.565 0.375) 11.002 4.110 ( -2.011 -1.221 -0.416) 2.389 4.287 ( -11.629 -6.443 3.598) 13.773 4.888 ( 2.503 0.389 -7.219) 7.651 ======================= Grid point 20 (13/344) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 8.524 5.186 -0.352) 9.984 1.337 ( 3.563 12.454 0.775) 12.977 2.115 ( 11.047 5.878 -2.100) 12.688 2.394 ( -5.812 8.117 -0.470) 9.995 3.320 ( 11.700 -11.365 1.308) 16.363 3.837 ( 2.073 11.592 0.121) 11.777 4.006 ( -8.652 -1.416 2.421) 9.095 4.145 ( -1.067 -0.353 0.137) 1.132 4.909 ( 2.792 -1.473 -4.720) 5.678 ======================= Grid point 21 (14/344) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 7.444 4.028 -1.285) 8.561 1.487 ( 0.533 10.899 0.483) 10.923 2.279 ( 4.332 1.402 -2.002) 4.974 2.401 ( -1.793 8.971 -0.667) 9.173 3.319 ( 2.347 -12.954 1.992) 13.314 3.887 ( -6.428 8.271 1.080) 10.530 3.999 ( 5.230 2.972 -0.246) 6.020 4.159 ( 1.332 0.935 0.389) 1.674 4.917 ( 1.958 -2.491 -2.707) 4.167 ======================= Grid point 22 (15/344) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 4.873 2.250 -1.197) 5.499 1.571 ( -2.216 9.198 0.277) 9.465 2.305 ( -0.588 1.658 -0.887) 1.970 2.479 ( 0.595 6.772 -0.910) 6.859 3.216 ( -0.424 -10.113 1.285) 10.203 3.888 ( -3.413 7.168 0.336) 7.946 4.098 ( 4.090 0.617 -0.290) 4.147 4.193 ( 0.954 0.994 0.494) 1.463 4.912 ( 1.454 -2.662 -1.113) 3.231 ======================= Grid point 23 (16/344) ======================= q-point: (-0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 0.582 -0.329 -0.294) 0.730 1.596 ( -4.551 7.734 0.075) 8.973 2.307 ( -0.919 2.015 -0.265) 2.231 2.521 ( -2.325 4.625 0.094) 5.177 3.155 ( 3.320 -6.630 -0.569) 7.437 3.896 ( -3.798 6.415 -0.015) 7.455 4.137 ( 1.390 -2.280 -0.135) 2.674 4.206 ( -0.448 0.530 0.246) 0.736 4.913 ( 1.754 -2.371 0.403) 2.977 ======================= Grid point 24 (17/344) ======================= q-point: (-0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -4.009 -2.915 0.553) 4.987 1.568 ( -6.983 6.452 -0.167) 9.509 2.312 ( -0.977 2.057 0.376) 2.308 2.489 ( -5.552 2.321 0.945) 6.091 3.197 ( 8.288 -4.533 -2.130) 9.684 3.884 ( -4.550 6.145 -0.352) 7.655 4.100 ( -2.611 -2.955 -0.042) 3.944 4.190 ( -1.373 -0.563 0.075) 1.486 4.928 ( 2.169 -2.325 1.773) 3.641 ======================= Grid point 25 (18/344) ======================= q-point: (-0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -7.302 -4.483 0.600) 8.590 1.482 ( -9.841 4.925 -0.436) 11.013 2.299 ( -2.956 -2.090 1.624) 3.968 2.406 ( -6.939 5.015 0.342) 8.568 3.296 ( 9.891 -7.773 -2.382) 12.804 3.876 ( -4.067 8.854 -1.007) 9.796 4.000 ( -5.538 -2.717 -0.071) 6.169 4.158 ( -1.300 -0.870 0.186) 1.575 4.947 ( 1.910 -2.707 2.967) 4.447 ======================= Grid point 26 (19/344) ======================= q-point: (-0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -9.277 -4.954 -0.089) 10.517 1.329 ( -12.732 3.096 -0.683) 13.121 2.135 ( -10.866 -6.797 1.767) 12.938 2.396 ( -3.960 9.154 0.015) 9.974 3.304 ( 4.178 -15.276 -1.632) 15.921 3.835 ( -11.231 4.468 -0.259) 12.090 3.982 ( 5.087 6.312 -2.244) 8.412 4.146 ( 0.776 0.278 0.411) 0.921 4.957 ( 1.056 -3.008 4.238) 5.303 ======================= Grid point 27 (20/344) ======================= q-point: (-0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -10.591 -4.694 -0.969) 11.626 1.112 ( -15.087 1.231 -0.809) 15.159 1.836 ( -16.892 -7.416 1.046) 18.477 2.421 ( -4.388 9.753 0.178) 10.696 3.135 ( -3.730 -17.696 -1.462) 18.144 3.677 ( -10.741 2.597 -0.248) 11.054 4.110 ( 3.100 2.085 -0.496) 3.769 4.256 ( 9.944 6.386 -2.230) 12.027 4.956 ( 0.116 -2.604 5.449) 6.040 ======================= Grid point 28 (21/344) ======================= q-point: (-0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -11.379 -3.491 -1.349) 11.978 0.847 ( -16.551 -0.271 -0.674) 16.567 1.440 ( -22.488 -5.759 0.435) 23.218 2.430 ( -5.249 8.199 0.342) 9.741 2.857 ( -9.671 -13.546 -1.511) 16.713 3.535 ( -7.917 0.902 -0.199) 7.971 4.167 ( 2.762 0.623 0.299) 2.847 4.501 ( 12.320 4.251 -2.686) 13.307 4.952 ( -0.422 -1.150 5.012) 5.160 ======================= Grid point 29 (22/344) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( -10.807 -0.000 0.000) 10.807 0.558 ( -16.934 -0.000 0.000) 16.934 0.990 ( -27.077 -0.000 0.000) 27.077 2.394 ( -4.442 -0.000 0.000) 4.442 2.587 ( -12.327 -0.000 0.000) 12.327 3.434 ( -4.464 -0.000 0.000) 4.464 4.217 ( 2.632 0.000 -0.000) 2.632 4.708 ( 10.137 0.000 -0.000) 10.137 4.950 ( -0.598 -0.000 0.000) 0.598 ======================= Grid point 32 (23/344) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 0.000 9.732 4.903) 10.897 0.621 ( 0.000 14.994 0.740) 15.012 1.154 ( 0.000 26.680 1.115) 26.703 2.328 ( -0.000 0.118 -0.597) 0.609 2.721 ( -0.000 17.882 -1.558) 17.950 3.442 ( 0.000 3.940 0.031) 3.940 4.188 ( -0.000 -2.712 -2.206) 3.496 4.483 ( -0.000 -3.588 -11.695) 12.234 5.065 ( 0.000 -2.591 3.758) 4.565 ======================= Grid point 33 (24/344) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 3.032 9.648 3.409) 10.672 0.849 ( 8.610 14.024 0.903) 16.481 1.450 ( 5.447 22.376 0.410) 23.033 2.424 ( 9.786 0.330 -0.909) 9.834 2.833 ( -4.769 14.465 -0.618) 15.243 3.536 ( 4.960 6.420 0.332) 8.119 4.148 ( -0.525 -2.692 -2.075) 3.439 4.425 ( 2.528 -8.835 -3.915) 9.988 4.995 ( -6.549 0.645 -0.780) 6.626 ======================= Grid point 34 (25/344) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 5.520 8.258 1.572) 10.056 1.145 ( 9.008 14.277 0.962) 16.909 1.750 ( 7.889 15.590 -0.680) 17.486 2.584 ( 3.252 6.807 -1.476) 7.687 2.881 ( 3.339 1.292 0.682) 3.645 3.705 ( 5.186 8.743 0.470) 10.177 4.112 ( -0.348 -1.784 -1.304) 2.237 4.342 ( -1.596 -9.604 1.672) 9.878 4.895 ( -5.005 2.160 -4.442) 7.032 ======================= Grid point 35 (26/344) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 6.635 6.670 -0.145) 9.409 1.415 ( 5.354 15.103 0.822) 16.045 2.003 ( 8.527 8.694 -1.766) 12.305 2.620 ( -8.130 11.956 -0.953) 14.489 3.001 ( 13.469 -8.795 0.837) 16.108 3.856 ( 3.561 5.935 0.125) 6.923 4.093 ( -0.795 -0.459 -0.067) 0.921 4.220 ( -5.450 -2.037 2.846) 6.477 4.846 ( -0.172 -0.419 -4.672) 4.694 ======================= Grid point 36 (27/344) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 6.820 5.251 -1.283) 8.702 1.616 ( 0.758 14.986 0.577) 15.016 2.187 ( 7.038 3.266 -2.292) 8.090 2.588 ( -7.557 11.102 -0.188) 13.431 3.111 ( 8.992 -10.032 0.944) 13.505 3.930 ( 2.454 -0.688 -0.005) 2.549 4.064 ( -2.879 2.863 0.782) 4.134 4.189 ( -2.154 5.730 1.396) 6.278 4.836 ( 2.299 -3.109 -3.113) 4.964 ======================= Grid point 37 (28/344) ======================= q-point: ( 0.47 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 5.791 3.668 -1.560) 7.030 1.735 ( -3.063 13.515 0.360) 13.863 2.282 ( 3.377 0.210 -1.746) 3.807 2.602 ( -3.738 11.375 0.033) 11.974 3.107 ( 1.990 -9.348 0.779) 9.589 3.961 ( 2.315 0.072 0.073) 2.318 4.067 ( -0.415 1.704 0.045) 1.755 4.223 ( -1.643 5.993 0.885) 6.277 4.836 ( 2.828 -4.105 -1.481) 5.200 ======================= Grid point 38 (29/344) ======================= q-point: ( 0.53 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 2.823 1.420 -0.996) 3.313 1.784 ( -5.573 11.709 0.193) 12.970 2.312 ( 1.284 -0.364 -0.601) 1.464 2.657 ( -3.960 11.228 -0.156) 11.907 3.040 ( 1.170 -7.764 -0.058) 7.852 4.003 ( -0.215 3.447 0.050) 3.454 4.070 ( 1.728 -3.121 -0.401) 3.590 4.246 ( -2.118 4.474 0.546) 4.980 4.841 ( 2.905 -4.067 -0.026) 4.998 ======================= Grid point 39 (30/344) ======================= q-point: (-0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -1.655 -1.225 -0.122) 2.062 1.782 ( -7.579 10.515 -0.022) 12.962 2.324 ( 0.732 -0.484 0.517) 1.018 2.654 ( -7.437 7.991 -0.475) 10.926 3.031 ( 5.049 -4.388 -0.850) 6.743 3.996 ( -3.235 1.813 -0.514) 3.744 4.074 ( 2.130 -2.919 0.015) 3.614 4.241 ( -3.302 3.636 0.098) 4.912 4.855 ( 3.152 -4.043 1.195) 5.263 ======================= Grid point 40 (31/344) ======================= q-point: (-0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -5.720 -3.029 0.304) 6.480 1.728 ( -10.369 9.235 -0.275) 13.888 2.319 ( -1.026 -2.199 1.539) 2.873 2.593 ( -7.183 7.579 -0.790) 10.471 3.085 ( 5.997 -5.064 -1.174) 7.937 3.951 ( -1.731 -0.844 -0.761) 2.070 4.069 ( -1.274 0.253 0.204) 1.315 4.209 ( -4.481 3.669 -0.318) 5.801 4.876 ( 3.309 -4.229 2.045) 5.746 ======================= Grid point 41 (32/344) ======================= q-point: (-0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -8.417 -3.296 0.137) 9.040 1.604 ( -13.566 6.776 -0.455) 15.170 2.229 ( -6.404 -4.857 1.542) 8.184 2.585 ( -4.833 11.983 -0.406) 12.927 3.089 ( 3.821 -11.658 -1.034) 12.311 3.925 ( -0.298 -1.758 -0.505) 1.853 4.051 ( -2.716 4.586 -0.436) 5.348 4.169 ( -3.477 3.014 -0.357) 4.615 4.897 ( 3.050 -3.879 2.464) 5.516 ======================= Grid point 42 (33/344) ======================= q-point: (-0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -10.225 -2.257 -0.185) 10.473 1.401 ( -16.005 3.208 -0.383) 16.328 2.031 ( -12.276 -3.861 0.763) 12.891 2.632 ( -5.758 13.905 0.162) 15.051 2.983 ( 0.787 -15.810 -0.778) 15.849 3.854 ( -7.227 -0.160 -0.060) 7.229 4.087 ( 1.729 2.480 -0.686) 3.100 4.183 ( 3.229 3.160 -0.530) 4.549 4.921 ( 2.342 -2.320 2.136) 3.928 ======================= Grid point 43 (34/344) ======================= q-point: (-0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -11.420 -0.000 0.000) 11.420 1.135 ( -17.122 -0.000 0.000) 17.122 1.757 ( -17.943 -0.000 0.000) 17.943 2.601 ( -7.527 -0.000 0.000) 7.527 2.872 ( -2.659 -0.000 0.000) 2.659 3.700 ( -10.298 -0.000 0.000) 10.298 4.127 ( 2.256 0.000 -0.000) 2.256 4.324 ( 10.298 0.000 -0.000) 10.298 4.945 ( 1.262 0.000 -0.000) 1.262 ======================= Grid point 48 (35/344) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 0.000 10.440 2.349) 10.701 0.901 ( 0.000 13.250 0.723) 13.269 1.636 ( 0.000 22.229 0.299) 22.231 2.317 ( -0.000 -0.665 -1.015) 1.213 3.066 ( -0.000 17.763 -1.340) 17.813 3.534 ( 0.000 5.248 0.361) 5.260 4.110 ( -0.000 -4.072 -2.341) 4.697 4.306 ( -0.000 -8.682 -1.395) 8.793 5.054 ( -0.000 0.359 -1.050) 1.110 ======================= Grid point 49 (36/344) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 1.553 9.882 1.024) 10.055 1.110 ( 8.968 12.077 0.678) 15.058 1.848 ( 1.283 18.336 -0.416) 18.386 2.405 ( 11.049 -1.311 -1.122) 11.183 3.097 ( -11.670 12.179 -0.599) 16.879 3.680 ( 7.650 7.819 0.373) 10.946 4.067 ( 1.480 -5.150 -1.427) 5.545 4.240 ( 1.249 -7.477 0.606) 7.605 5.006 ( -5.442 1.434 -2.157) 6.027 ======================= Grid point 50 (37/344) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 3.236 8.509 -0.353) 9.111 1.406 ( 11.276 11.714 0.612) 16.271 2.021 ( 1.472 12.849 -1.340) 13.003 2.616 ( 15.072 -1.562 -1.150) 15.196 2.975 ( -12.368 6.550 0.378) 14.001 3.856 ( 3.292 5.780 0.212) 6.655 4.066 ( 3.306 -2.397 -0.241) 4.091 4.207 ( 1.846 -4.471 1.599) 5.095 4.906 ( -6.578 1.556 -2.870) 7.344 ======================= Grid point 51 (38/344) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 4.488 6.912 -1.354) 8.351 1.692 ( 7.943 12.382 0.582) 14.722 2.139 ( 2.110 6.857 -2.057) 7.463 2.834 ( -2.038 9.429 -1.571) 9.774 2.847 ( 5.508 -6.777 1.797) 8.916 3.899 ( 0.317 -0.501 -0.062) 0.596 4.089 ( -0.059 -0.123 0.436) 0.457 4.254 ( 3.293 2.906 1.844) 4.763 4.811 ( -3.892 -0.367 -2.853) 4.840 ======================= Grid point 52 (39/344) ======================= q-point: ( 0.47 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 4.924 5.238 -1.704) 7.388 1.895 ( 1.125 12.624 0.536) 12.685 2.217 ( 3.210 1.673 -2.024) 4.147 2.771 ( -4.390 5.425 1.615) 7.163 2.983 ( 5.685 -1.606 -0.740) 5.954 3.898 ( 1.829 -1.985 -0.478) 2.741 4.080 ( -0.490 -0.670 0.610) 1.030 4.334 ( -0.702 6.559 1.375) 6.738 4.756 ( 0.330 -3.000 -1.982) 3.611 ======================= Grid point 53 (40/344) ======================= q-point: ( 0.53 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 3.771 3.167 -1.386) 5.116 1.982 ( -3.984 10.803 0.303) 11.518 2.265 ( 2.720 -0.872 -1.024) 3.034 2.812 ( -0.205 8.726 1.419) 8.843 2.989 ( -2.029 -1.984 -0.961) 2.997 3.929 ( 4.682 -2.786 -0.667) 5.489 4.062 ( -0.744 -1.499 0.310) 1.702 4.364 ( -3.662 6.966 0.699) 7.901 4.746 ( 2.959 -4.285 -0.586) 5.240 ======================= Grid point 54 (41/344) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 0.529 0.710 -0.660) 1.104 1.995 ( -5.658 9.211 0.016) 10.810 2.291 ( 1.991 -1.492 0.145) 2.492 2.860 ( -8.209 6.324 -1.448) 10.463 2.948 ( 2.946 1.219 0.899) 3.312 3.969 ( 3.535 -5.387 -0.448) 6.459 4.038 ( -0.110 -0.246 -0.067) 0.278 4.361 ( -4.419 6.458 0.104) 7.826 4.759 ( 3.533 -4.541 0.583) 5.783 ======================= Grid point 55 (42/344) ======================= q-point: (-0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -3.633 -1.134 -0.075) 3.806 1.972 ( -7.558 8.339 -0.216) 11.257 2.302 ( 0.885 -2.114 0.988) 2.496 2.751 ( -6.196 1.898 -1.756) 6.714 3.020 ( 0.430 3.352 0.528) 3.421 3.937 ( 0.005 -4.652 -0.300) 4.662 4.055 ( 1.528 -0.495 -0.034) 1.606 4.343 ( -4.903 5.853 -0.390) 7.646 4.779 ( 3.662 -4.330 1.201) 5.797 ======================= Grid point 56 (43/344) ======================= q-point: (-0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -6.877 -1.329 0.064) 7.004 1.881 ( -11.556 5.336 -0.258) 12.731 2.270 ( -2.511 -2.674 0.900) 3.777 2.720 ( -0.278 4.736 -0.946) 4.838 3.003 ( -3.379 -2.661 0.072) 4.301 3.905 ( 0.342 -1.854 -0.209) 1.897 4.069 ( 0.720 -0.303 0.064) 0.783 4.300 ( -5.858 3.891 -0.482) 7.049 4.810 ( 3.825 -2.819 1.064) 4.869 ======================= Grid point 57 (44/344) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -8.946 -0.000 0.000) 8.946 1.682 ( -14.849 -0.000 0.000) 14.849 2.177 ( -7.137 -0.000 0.000) 7.137 2.807 ( 4.550 0.000 -0.000) 4.550 2.868 ( -7.790 -0.000 0.000) 7.790 3.904 ( -0.119 -0.000 0.000) 0.119 4.080 ( 0.729 0.000 -0.000) 0.729 4.222 ( -4.991 -0.000 0.000) 4.991 4.861 ( 3.521 0.000 -0.000) 3.521 ======================= Grid point 64 (45/344) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 0.000 10.068 0.064) 10.068 1.140 ( 0.000 10.756 0.529) 10.769 2.013 ( 0.000 16.682 -0.738) 16.698 2.290 ( -0.000 -1.183 -1.182) 1.672 3.349 ( -0.000 10.751 -0.898) 10.789 3.641 ( 0.000 5.250 0.487) 5.273 3.980 ( -0.000 -7.234 -0.207) 7.237 4.189 ( 0.000 -2.490 0.472) 2.535 5.057 ( -0.000 0.840 -1.820) 2.005 ======================= Grid point 65 (46/344) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 0.561 9.373 -0.951) 9.438 1.322 ( 9.224 9.359 0.454) 13.148 2.148 ( -0.965 12.941 -1.308) 13.043 2.367 ( 10.388 -1.481 -1.095) 10.550 3.258 ( -13.366 3.669 0.038) 13.860 3.831 ( 9.990 6.896 0.183) 12.141 3.937 ( 2.277 -5.540 0.445) 6.007 4.176 ( -0.273 -0.355 0.561) 0.717 5.016 ( -4.855 0.898 -1.809) 5.258 ======================= Grid point 66 (47/344) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 1.650 8.056 -1.653) 8.388 1.603 ( 12.882 8.206 0.380) 15.278 2.221 ( -1.960 8.615 -1.775) 9.011 2.566 ( 14.217 -1.971 -0.450) 14.360 3.069 ( -11.095 1.829 0.414) 11.253 3.907 ( -1.014 0.168 0.121) 1.035 4.052 ( 6.988 1.157 0.373) 7.092 4.191 ( 3.026 1.126 0.929) 3.360 4.913 ( -7.141 0.879 -1.770) 7.410 ======================= Grid point 67 (48/344) ======================= q-point: ( 0.47 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 2.809 6.320 -1.813) 7.150 1.886 ( 10.942 7.006 0.404) 12.999 2.243 ( -2.411 4.991 -1.861) 5.847 2.749 ( 8.351 -3.016 1.688) 9.038 2.971 ( -2.329 4.217 -0.919) 4.904 3.885 ( -1.635 -0.001 -0.359) 1.674 4.087 ( -0.702 -0.708 0.485) 1.109 4.320 ( 7.095 2.336 1.113) 7.552 4.795 ( -6.528 0.357 -1.608) 6.732 ======================= Grid point 68 (49/344) ======================= q-point: ( 0.53 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 3.209 4.203 -1.475) 5.490 2.080 ( 4.193 5.439 0.641) 6.898 2.234 ( -1.234 1.537 -1.571) 2.520 2.826 ( 3.533 1.752 2.703) 4.781 3.026 ( 1.270 3.571 -1.793) 4.193 3.858 ( -0.069 -1.323 -0.765) 1.530 4.060 ( -0.973 -1.654 0.395) 1.959 4.440 ( 3.103 3.358 1.072) 4.696 4.702 ( -3.185 -1.297 -1.162) 3.630 ======================= Grid point 69 (50/344) ======================= q-point: ( 0.60 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 1.951 1.883 -0.836) 2.837 2.138 ( -2.735 5.062 0.238) 5.758 2.238 ( 2.116 -1.370 -0.452) 2.561 2.932 ( 2.362 3.566 1.596) 4.565 3.021 ( -3.767 3.956 -1.275) 5.609 3.859 ( 2.887 -3.312 -0.666) 4.444 4.032 ( -0.414 -1.463 0.131) 1.526 4.489 ( -2.636 5.450 0.396) 6.067 4.664 ( 2.028 -3.968 -0.153) 4.459 ======================= Grid point 70 (51/344) ======================= q-point: (-0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -1.066 0.163 -0.240) 1.104 2.124 ( -3.773 3.795 -0.187) 5.354 2.262 ( 2.036 -1.341 0.359) 2.464 2.863 ( -7.860 -0.272 -0.819) 7.907 3.076 ( 0.635 4.974 0.592) 5.049 3.870 ( 2.339 -3.339 -0.267) 4.086 4.028 ( 1.042 -0.464 -0.022) 1.141 4.471 ( -4.690 4.058 -0.198) 6.205 4.682 ( 3.871 -3.203 0.477) 5.047 ======================= Grid point 71 (52/344) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -4.428 -0.000 0.000) 4.428 2.063 ( -6.658 -0.000 0.000) 6.658 2.276 ( 0.291 0.000 -0.000) 0.291 2.751 ( -3.841 -0.000 0.000) 3.841 3.076 ( -3.609 -0.000 0.000) 3.609 3.881 ( 1.122 0.000 -0.000) 1.122 4.048 ( 1.402 0.000 -0.000) 1.402 4.410 ( -5.002 -0.000 0.000) 5.002 4.732 ( 3.880 0.000 -0.000) 3.880 ======================= Grid point 80 (53/344) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -0.000 9.121 -1.584) 9.257 1.325 ( 0.000 7.990 0.417) 8.001 2.256 ( -0.000 -1.506 -1.253) 1.959 2.274 ( -0.000 11.128 -1.508) 11.230 3.399 ( 0.000 -5.659 0.457) 5.678 3.738 ( 0.000 4.209 0.406) 4.228 3.931 ( 0.000 3.131 0.260) 3.141 4.188 ( 0.000 1.333 0.485) 1.419 5.057 ( -0.000 0.222 -1.423) 1.440 ======================= Grid point 81 (54/344) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -0.065 8.060 -1.963) 8.295 1.479 ( 9.179 6.506 0.393) 11.258 2.286 ( 3.167 0.466 -1.529) 3.547 2.386 ( 4.769 6.316 -1.108) 7.992 3.228 ( -9.165 -6.218 0.775) 11.102 3.864 ( 7.228 -0.027 0.525) 7.247 3.984 ( 1.632 6.132 -0.075) 6.346 4.200 ( -0.572 1.752 0.574) 1.930 5.015 ( -4.379 0.124 -1.194) 4.540 ======================= Grid point 82 (55/344) ======================= q-point: ( 0.47 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 0.657 6.316 -1.847) 6.613 1.730 ( 13.037 4.749 0.295) 13.879 2.313 ( -0.784 2.007 -1.611) 2.690 2.567 ( 10.997 2.660 0.136) 11.315 3.044 ( -5.934 -4.052 0.338) 7.193 3.926 ( -0.395 2.115 0.129) 2.155 4.073 ( 2.243 0.226 -0.050) 2.255 4.236 ( 3.739 2.301 0.723) 4.449 4.916 ( -6.837 0.389 -0.975) 6.917 ======================= Grid point 83 (56/344) ======================= q-point: ( 0.53 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 1.664 4.041 -1.306) 4.561 1.976 ( 10.965 2.427 0.242) 11.233 2.294 ( -2.690 1.414 -1.142) 3.247 2.767 ( 7.931 3.322 1.958) 8.819 2.980 ( 2.410 -2.229 -1.220) 3.502 3.906 ( -4.319 2.297 -0.410) 4.909 4.062 ( -0.859 -2.019 0.216) 2.205 4.359 ( 7.194 1.117 0.608) 7.306 4.798 ( -7.162 0.549 -0.701) 7.217 ======================= Grid point 84 (57/344) ======================= q-point: ( 0.60 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 2.085 1.661 -0.597) 2.732 2.132 ( 5.962 0.629 0.286) 6.002 2.249 ( -3.269 0.581 -0.586) 3.371 2.919 ( 5.106 5.240 2.199) 7.640 3.026 ( 3.742 -2.383 -1.781) 4.781 3.842 ( -3.356 -0.032 -0.405) 3.381 4.031 ( -0.900 -1.094 0.125) 1.422 4.483 ( 6.217 0.797 0.424) 6.282 4.685 ( -6.234 -0.078 -0.384) 6.246 ======================= Grid point 85 (58/344) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 1.174 0.000 -0.000) 1.174 2.195 ( -3.193 -0.000 0.000) 3.193 2.211 ( 3.345 0.000 -0.000) 3.345 2.985 ( -5.203 -0.000 0.000) 5.203 3.054 ( 4.700 0.000 -0.000) 4.700 3.820 ( 1.078 0.000 -0.000) 1.078 4.016 ( -0.117 -0.000 0.000) 0.117 4.581 ( -5.691 -0.000 0.000) 5.691 4.588 ( 5.226 0.000 -0.000) 5.226 ======================= Grid point 96 (59/344) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -0.000 6.950 -1.983) 7.228 1.456 ( 0.000 5.194 0.454) 5.214 2.216 ( -0.000 -1.584 -1.188) 1.980 2.434 ( -0.000 6.739 -1.482) 6.900 3.228 ( 0.000 -10.153 0.987) 10.201 3.807 ( 0.000 2.651 0.250) 2.663 4.039 ( 0.000 6.140 0.066) 6.141 4.225 ( 0.000 1.548 0.445) 1.610 5.047 ( -0.000 -0.342 -0.875) 0.939 ======================= Grid point 97 (60/344) ======================= q-point: ( 0.47 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( -0.389 5.010 -1.574) 5.266 1.579 ( 8.861 3.498 0.348) 9.533 2.255 ( 5.541 -1.391 -0.963) 5.794 2.500 ( 2.375 5.047 -0.870) 5.645 3.088 ( -5.261 -7.129 0.674) 8.886 3.885 ( 5.477 1.221 0.243) 5.617 4.084 ( -1.047 3.902 -0.102) 4.041 4.235 ( -0.047 1.205 0.427) 1.279 5.007 ( -3.928 -0.212 -0.604) 3.980 ======================= Grid point 98 (61/344) ======================= q-point: ( 0.53 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 0.159 2.506 -0.815) 2.640 1.793 ( 12.474 1.535 0.145) 12.569 2.311 ( 1.520 -0.348 -0.611) 1.674 2.640 ( 9.769 3.164 0.177) 10.270 2.957 ( -3.599 -3.665 0.026) 5.136 3.978 ( 2.364 2.439 0.148) 3.400 4.058 ( -3.278 -1.284 -0.196) 3.526 4.275 ( 3.650 1.062 0.300) 3.813 4.916 ( -6.340 0.094 -0.316) 6.348 ======================= Grid point 99 (62/344) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 1.230 0.000 -0.000) 1.230 1.998 ( 10.370 0.000 -0.000) 10.370 2.299 ( -2.168 -0.000 0.000) 2.168 2.852 ( 11.522 0.000 -0.000) 11.522 2.911 ( 0.843 0.000 -0.000) 0.843 3.940 ( -6.856 -0.000 0.000) 6.856 4.032 ( 0.518 0.000 -0.000) 0.518 4.372 ( 6.757 0.000 -0.000) 6.757 4.801 ( -7.093 -0.000 0.000) 7.093 ======================= Grid point 113 (63/344) ======================= q-point: ( 0.47 0.47 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -0.000 2.717 -0.901) 2.863 1.529 ( 0.000 1.906 0.253) 1.923 2.185 ( -0.000 -0.771 -0.551) 0.948 2.519 ( -0.000 2.694 -0.635) 2.768 3.077 ( 0.000 -4.817 0.467) 4.840 3.843 ( 0.000 0.900 0.084) 0.904 4.134 ( 0.000 3.031 0.030) 3.031 4.243 ( 0.000 0.105 0.189) 0.216 5.036 ( -0.000 -0.247 -0.302) 0.390 ======================= Grid point 114 (64/344) ======================= q-point: (-0.47 -0.53 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -0.482 -0.000 0.000) 0.482 1.615 ( 8.637 0.000 -0.000) 8.637 2.236 ( 5.567 0.000 -0.000) 5.567 2.550 ( 2.808 0.000 -0.000) 2.808 3.012 ( -4.343 -0.000 0.000) 4.343 3.900 ( 5.440 0.000 -0.000) 5.440 4.124 ( -3.037 -0.000 0.000) 3.037 4.248 ( 0.743 0.000 -0.000) 0.743 5.002 ( -3.725 -0.000 0.000) 3.725 ======================= Grid point 245 (65/344) ======================= q-point: ( 0.07 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.083 ( 0.000 -0.000 7.815) 7.815 0.083 ( 0.000 -0.000 7.815) 7.815 0.164 ( 0.000 -0.000 15.450) 15.450 2.316 ( -0.000 0.000 -0.249) 0.249 2.316 ( -0.000 0.000 -0.249) 0.249 3.368 ( 0.000 -0.000 0.104) 0.104 3.368 ( 0.000 -0.000 0.104) 0.104 4.264 ( -0.000 0.000 -0.804) 0.804 5.381 ( 0.000 -0.000 0.193) 0.193 ======================= Grid point 246 (66/344) ======================= q-point: ( 0.13 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 4.359 2.517 10.765) 11.884 0.346 ( 13.199 7.621 3.194) 15.572 0.596 ( 24.857 14.351 1.684) 28.752 2.320 ( 0.433 0.250 -0.430) 0.659 2.463 ( 11.466 6.620 0.960) 13.274 3.391 ( 1.822 1.052 0.398) 2.141 4.220 ( 2.929 1.691 -9.798) 10.365 4.349 ( 22.529 13.007 -31.526) 40.874 5.152 ( -13.602 -7.853 10.348) 18.809 ======================= Grid point 247 (67/344) ======================= q-point: ( 0.20 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 8.067 4.658 6.227) 11.205 0.648 ( 12.752 7.362 2.219) 14.891 1.137 ( 22.744 13.131 0.377) 26.265 2.328 ( 0.328 0.189 -0.578) 0.691 2.786 ( 15.903 9.182 1.619) 18.435 3.450 ( 3.204 1.850 0.482) 3.731 4.182 ( -2.002 -1.156 -2.555) 3.446 4.580 ( 5.593 3.229 -12.979) 14.497 4.892 ( -10.262 -5.925 1.673) 11.967 ======================= Grid point 248 (68/344) ======================= q-point: ( 0.27 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 9.043 5.221 2.908) 10.840 0.926 ( 11.336 6.545 1.601) 13.187 1.605 ( 18.825 10.869 -0.647) 21.747 2.327 ( -0.305 -0.176 -0.656) 0.745 3.148 ( 15.258 8.809 1.238) 17.661 3.534 ( 4.076 2.353 0.367) 4.721 4.130 ( -1.844 -1.064 -1.523) 2.618 4.450 ( -13.478 -7.782 4.997) 16.346 4.824 ( 3.954 2.283 -10.556) 11.501 ======================= Grid point 249 (69/344) ======================= q-point: ( 0.33 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 8.791 5.076 0.463) 10.162 1.162 ( 9.193 5.308 1.045) 10.666 1.970 ( 14.017 8.093 -1.701) 16.275 2.311 ( -0.796 -0.459 -0.720) 1.167 3.449 ( 10.411 6.011 0.926) 12.057 3.629 ( 4.170 2.408 0.224) 4.821 4.072 ( -5.431 -3.136 1.461) 6.440 4.183 ( -7.552 -4.360 1.793) 8.903 4.885 ( 3.422 1.976 -6.562) 7.659 ======================= Grid point 250 (70/344) ======================= q-point: ( 0.40 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 8.045 4.645 -1.160) 9.362 1.342 ( 6.511 3.759 0.640) 7.545 2.223 ( 9.362 5.405 -2.274) 11.046 2.291 ( -0.679 -0.392 -0.817) 1.133 3.545 ( -3.791 -2.189 2.317) 4.953 3.717 ( 3.471 2.004 0.159) 4.011 3.969 ( 0.696 0.402 0.779) 1.119 4.148 ( 0.937 0.541 0.243) 1.109 4.923 ( 1.543 0.891 -3.488) 3.917 ======================= Grid point 251 (71/344) ======================= q-point: ( 0.47 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 6.353 3.668 -1.673) 7.525 1.458 ( 3.671 2.119 0.425) 4.260 2.278 ( -0.184 -0.106 -0.911) 0.935 2.382 ( 5.609 3.238 -1.821) 6.728 3.390 ( -8.069 -4.659 1.848) 9.499 3.782 ( 2.235 1.290 0.167) 2.586 4.060 ( 5.010 2.893 -0.269) 5.792 4.180 ( 1.439 0.831 0.640) 1.781 4.933 ( 0.321 0.185 -1.494) 1.539 ======================= Grid point 252 (72/344) ======================= q-point: ( 0.53 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 2.916 1.684 -1.090) 3.539 1.511 ( 1.069 0.617 0.270) 1.263 2.275 ( 0.159 0.092 -0.882) 0.901 2.468 ( 2.435 1.406 -0.412) 2.842 3.252 ( -3.952 -2.282 -0.267) 4.571 3.817 ( 0.757 0.437 0.209) 0.898 4.146 ( 2.290 1.322 -0.226) 2.654 4.203 ( 0.277 0.160 0.549) 0.636 4.936 ( 0.293 0.169 0.110) 0.356 ======================= Grid point 253 (73/344) ======================= q-point: (-0.40 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -1.855 -1.071 -0.109) 2.145 1.509 ( -1.333 -0.769 0.046) 1.539 2.277 ( 0.268 0.155 -0.681) 0.748 2.485 ( -1.079 -0.623 1.164) 1.705 3.227 ( 2.292 1.323 -2.489) 3.633 3.817 ( -0.784 -0.453 0.254) 0.941 4.144 ( -2.292 -1.324 -0.354) 2.671 4.203 ( -0.498 -0.288 0.492) 0.757 4.951 ( 0.845 0.488 1.509) 1.797 ======================= Grid point 254 (74/344) ======================= q-point: (-0.33 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -6.103 -3.524 0.310) 7.054 1.450 ( -3.923 -2.265 -0.247) 4.537 2.283 ( 0.480 0.277 -0.416) 0.693 2.423 ( -5.013 -2.894 1.891) 6.089 3.329 ( 7.281 4.204 -3.558) 9.129 3.783 ( -2.280 -1.317 0.288) 2.649 4.058 ( -4.971 -2.870 -0.492) 5.761 4.180 ( -1.524 -0.880 0.589) 1.856 4.979 ( 0.852 0.492 2.601) 2.781 ======================= Grid point 255 (75/344) ======================= q-point: (-0.27 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -8.713 -5.031 -0.068) 10.061 1.329 ( -6.800 -3.926 -0.528) 7.869 2.268 ( -9.556 -5.517 1.762) 11.174 2.297 ( 0.831 0.480 -0.253) 0.993 3.479 ( 4.899 2.828 -3.545) 6.676 3.718 ( -3.571 -2.062 0.281) 4.133 3.951 ( -2.490 -1.438 -0.894) 3.011 4.153 ( -0.719 -0.415 0.721) 1.099 5.002 ( 0.159 0.092 3.608) 3.613 ======================= Grid point 256 (76/344) ======================= q-point: (-0.20 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -10.069 -5.813 -0.733) 11.650 1.143 ( -9.545 -5.511 -0.699) 11.043 2.003 ( -14.661 -8.465 1.272) 16.977 2.316 ( 0.892 0.515 -0.244) 1.059 3.410 ( -9.698 -5.599 -2.458) 11.465 3.629 ( -4.363 -2.519 0.188) 5.041 4.026 ( 8.016 4.628 -2.389) 9.559 4.172 ( 3.231 1.865 0.379) 3.750 5.011 ( -0.694 -0.401 4.761) 4.828 ======================= Grid point 257 (77/344) ======================= q-point: (-0.13 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -10.695 -6.175 -0.928) 12.384 0.901 ( -11.718 -6.765 -0.684) 13.548 1.622 ( -19.490 -11.253 0.883) 22.523 2.331 ( 0.428 0.247 -0.269) 0.562 3.107 ( -15.440 -8.914 -2.319) 17.978 3.530 ( -4.320 -2.494 -0.004) 4.988 4.143 ( 3.102 1.791 -0.504) 3.617 4.358 ( 12.132 7.004 -3.589) 14.461 5.007 ( -1.220 -0.704 5.870) 6.036 ======================= Grid point 258 (78/344) ======================= q-point: (-0.07 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( -10.139 -5.854 0.581) 11.722 0.619 ( -13.159 -7.598 -0.409) 15.201 1.143 ( -23.294 -13.449 0.856) 26.912 2.332 ( -0.218 -0.126 -0.215) 0.331 2.741 ( -15.660 -9.041 -2.201) 18.216 3.443 ( -3.324 -1.919 -0.186) 3.843 4.202 ( 2.466 1.424 -0.494) 2.890 4.598 ( 9.765 5.638 -9.448) 14.711 5.004 ( -0.696 -0.402 7.871) 7.912 ======================= Grid point 261 (79/344) ======================= q-point: ( 0.13 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( 0.000 3.368 11.551) 12.032 0.332 ( 0.000 14.768 2.531) 14.983 0.619 ( 0.000 28.354 2.710) 28.484 2.320 ( -0.000 0.426 -0.452) 0.621 2.424 ( 0.000 11.100 -0.529) 11.112 3.384 ( 0.000 1.893 0.011) 1.893 4.147 ( -0.000 21.649 -26.681) 34.359 4.271 ( -0.000 7.773 -7.990) 11.147 5.220 ( 0.000 -10.643 6.545) 12.494 ======================= Grid point 262 (80/344) ======================= q-point: ( 0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 3.940 5.155 8.376) 10.595 0.582 ( 9.287 13.415 2.153) 16.457 1.003 ( 12.246 23.205 1.196) 26.265 2.379 ( 1.479 4.150 -1.254) 4.580 2.597 ( 9.726 8.594 0.638) 12.995 3.438 ( 2.713 3.717 0.354) 4.615 4.179 ( -0.370 -1.015 -4.695) 4.818 4.422 ( 8.881 7.921 -16.036) 19.969 5.047 ( -10.660 -6.667 3.895) 13.163 ======================= Grid point 263 (81/344) ======================= q-point: ( 0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 6.952 5.691 4.498) 10.048 0.874 ( 8.627 13.429 1.767) 16.058 1.435 ( 15.220 16.267 -0.061) 22.276 2.413 ( -3.763 8.141 -1.215) 9.050 2.884 ( 17.194 0.663 0.779) 17.225 3.544 ( 3.202 7.311 0.580) 8.003 4.137 ( -1.163 -1.469 -2.448) 3.082 4.514 ( 1.494 -5.334 -1.919) 5.862 4.829 ( -8.277 0.880 -4.842) 9.630 ======================= Grid point 264 (82/344) ======================= q-point: ( 0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 7.881 5.303 1.437) 9.607 1.135 ( 6.263 13.240 1.234) 14.698 1.811 ( 13.981 10.450 -1.245) 17.499 2.408 ( -5.747 8.502 -1.008) 10.312 3.157 ( 17.394 -6.045 0.421) 18.419 3.685 ( 2.892 10.489 0.396) 10.888 4.103 ( -0.997 -0.727 -0.944) 1.554 4.330 ( -12.260 -7.296 4.513) 14.963 4.808 ( 3.374 2.257 -7.889) 8.872 ======================= Grid point 265 (83/344) ======================= q-point: ( 0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 7.923 4.721 -0.712) 9.251 1.345 ( 3.415 12.319 0.741) 12.805 2.093 ( 10.793 5.691 -2.091) 12.379 2.387 ( -5.736 8.256 -0.869) 10.091 3.330 ( 12.185 -11.212 0.741) 16.575 3.837 ( 2.212 11.235 -0.042) 11.451 4.031 ( -8.587 -1.556 2.073) 8.969 4.150 ( -2.049 -0.251 0.783) 2.208 4.861 ( 3.873 -0.555 -4.324) 5.832 ======================= Grid point 266 (84/344) ======================= q-point: ( 0.47 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 7.301 3.960 -1.767) 8.492 1.492 ( 0.455 10.818 0.459) 10.837 2.258 ( 4.971 1.417 -1.923) 5.515 2.392 ( -2.315 9.328 -0.970) 9.660 3.336 ( 2.676 -13.254 1.257) 13.580 3.898 ( -7.083 8.499 0.872) 11.098 3.995 ( 5.186 2.499 -0.403) 5.770 4.166 ( 1.350 1.128 0.797) 1.931 4.892 ( 2.683 -2.022 -1.904) 3.862 ======================= Grid point 267 (85/344) ======================= q-point: ( 0.53 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 5.205 2.488 -1.662) 6.004 1.574 ( -2.277 9.125 0.349) 9.411 2.294 ( -0.180 1.715 -1.177) 2.088 2.470 ( 0.709 7.316 -0.766) 7.390 3.224 ( -0.947 -10.561 0.209) 10.605 3.891 ( -3.630 7.132 0.226) 8.006 4.094 ( 4.255 0.550 -0.470) 4.316 4.200 ( 0.791 0.982 0.873) 1.534 4.905 ( 2.044 -2.342 -0.220) 3.117 ======================= Grid point 268 (86/344) ======================= q-point: (-0.40 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 1.123 -0.006 -0.835) 1.399 1.598 ( -4.659 7.643 0.215) 8.953 2.302 ( -0.766 2.490 -0.775) 2.718 2.523 ( -1.692 4.643 0.291) 4.950 3.143 ( 2.456 -6.743 -1.626) 7.358 3.896 ( -3.813 6.163 -0.023) 7.247 4.135 ( 1.473 -2.226 -0.315) 2.688 4.211 ( -0.612 0.405 0.633) 0.969 4.921 ( 2.307 -2.136 1.125) 3.339 ======================= Grid point 269 (87/344) ======================= q-point: (-0.33 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -3.690 -2.749 -0.173) 4.605 1.567 ( -7.129 6.354 -0.037) 9.550 2.313 ( -0.938 2.977 -0.267) 3.133 2.498 ( -4.966 1.556 0.866) 5.276 3.172 ( 7.710 -4.037 -2.618) 9.088 3.881 ( -4.495 5.620 -0.260) 7.201 4.098 ( -2.710 -2.683 -0.313) 3.826 4.194 ( -1.329 -0.793 0.589) 1.656 4.948 ( 2.662 -2.197 2.081) 4.031 ======================= Grid point 270 (88/344) ======================= q-point: (-0.27 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -7.349 -4.486 -0.182) 8.612 1.478 ( -9.984 4.848 -0.327) 11.104 2.312 ( -2.506 -0.661 0.862) 2.732 2.408 ( -7.105 3.578 0.069) 7.955 3.271 ( 9.732 -6.890 -2.351) 12.153 3.867 ( -4.096 7.968 -0.738) 8.990 3.998 ( -5.809 -2.336 -0.351) 6.271 4.163 ( -1.169 -1.089 0.701) 1.745 4.977 ( 2.475 -2.666 2.687) 4.522 ======================= Grid point 271 (89/344) ======================= q-point: (-0.20 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -9.544 -4.969 -0.510) 10.773 1.323 ( -12.845 3.088 -0.478) 13.220 2.151 ( -11.009 -6.977 1.145) 13.084 2.394 ( -3.831 9.283 -0.417) 10.051 3.287 ( 4.172 -14.642 -1.608) 15.310 3.832 ( -11.254 4.922 -0.253) 12.286 3.961 ( 4.534 5.632 -1.767) 7.443 4.153 ( 0.768 0.035 0.739) 1.066 4.996 ( 1.876 -3.161 3.071) 4.790 ======================= Grid point 272 (90/344) ======================= q-point: (-0.13 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -10.846 -4.541 -0.407) 11.766 1.106 ( -15.173 1.357 -0.356) 15.238 1.845 ( -16.980 -7.701 0.687) 18.657 2.421 ( -4.361 10.012 -0.313) 10.925 3.120 ( -4.072 -17.224 -1.445) 17.758 3.676 ( -10.735 2.601 -0.035) 11.046 4.100 ( 4.022 3.188 -1.365) 5.311 4.240 ( 8.191 5.564 -0.870) 9.940 5.000 ( 1.217 -3.494 2.944) 4.728 ======================= Grid point 273 (91/344) ======================= q-point: (-0.07 0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -11.264 -2.948 1.153) 11.701 0.844 ( -16.600 0.092 0.115) 16.601 1.445 ( -22.432 -6.172 0.498) 23.271 2.431 ( -5.228 8.392 -0.286) 9.891 2.842 ( -9.959 -12.500 -1.170) 16.025 3.534 ( -7.962 0.979 0.078) 8.023 4.164 ( 2.824 0.748 -0.882) 3.051 4.466 ( 10.410 6.259 -3.752) 12.713 4.989 ( 1.045 -4.201 1.970) 4.756 ======================= Grid point 277 (92/344) ======================= q-point: ( 0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 0.000 6.839 7.420) 10.091 0.634 ( 0.000 14.535 1.737) 14.638 1.166 ( 0.000 26.155 1.091) 26.178 2.320 ( -0.000 -0.033 -0.878) 0.879 2.709 ( 0.000 17.633 -0.805) 17.651 3.443 ( 0.000 4.038 0.239) 4.045 4.152 ( -0.000 -1.298 -4.872) 5.042 4.369 ( -0.000 3.739 -9.303) 10.027 5.088 ( 0.000 -5.407 0.953) 5.491 ======================= Grid point 278 (93/344) ======================= q-point: ( 0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 2.519 7.473 4.827) 9.246 0.862 ( 8.695 13.606 1.542) 16.221 1.454 ( 5.084 21.970 0.189) 22.551 2.412 ( 9.473 0.416 -1.367) 9.580 2.829 ( -3.905 14.070 -0.155) 14.603 3.541 ( 5.101 6.437 0.513) 8.230 4.121 ( -0.050 -2.005 -3.043) 3.644 4.388 ( 4.081 -4.409 -3.222) 6.817 4.977 ( -7.949 -0.808 -2.344) 8.327 ======================= Grid point 279 (94/344) ======================= q-point: ( 0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 4.813 6.853 2.007) 8.611 1.157 ( 9.011 13.944 1.232) 16.648 1.741 ( 7.413 15.252 -0.950) 16.985 2.567 ( 3.269 6.769 -1.846) 7.741 2.888 ( 3.738 1.306 0.656) 4.014 3.711 ( 5.126 8.625 0.565) 10.049 4.097 ( 0.142 -1.227 -1.498) 1.941 4.364 ( 0.431 -9.371 2.446) 9.695 4.841 ( -6.701 3.474 -5.645) 9.425 ======================= Grid point 280 (95/344) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 6.057 5.894 -0.263) 8.456 1.424 ( 5.255 14.932 0.831) 15.851 1.984 ( 8.191 8.465 -1.890) 11.930 2.608 ( -7.522 11.967 -1.224) 14.187 3.009 ( 13.282 -8.497 0.645) 15.780 3.858 ( 3.352 5.813 0.191) 6.713 4.091 ( -0.097 -0.097 -0.171) 0.219 4.253 ( -5.846 -2.792 3.366) 7.300 4.795 ( 0.175 0.952 -5.014) 5.107 ======================= Grid point 281 (96/344) ======================= q-point: ( 0.47 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 6.542 5.008 -1.589) 8.391 1.621 ( 0.640 14.935 0.475) 14.956 2.163 ( 7.070 3.277 -2.071) 8.063 2.584 ( -7.475 11.620 -0.547) 13.827 3.119 ( 9.213 -10.214 0.696) 13.773 3.930 ( 2.483 -0.724 -0.057) 2.587 4.072 ( -2.796 2.393 0.680) 3.743 4.204 ( -2.954 5.925 1.427) 6.772 4.805 ( 3.112 -2.556 -2.583) 4.785 ======================= Grid point 282 (97/344) ======================= q-point: ( 0.53 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 5.891 3.811 -1.871) 7.261 1.739 ( -3.112 13.479 0.294) 13.836 2.266 ( 3.785 0.451 -1.368) 4.049 2.600 ( -4.032 11.970 -0.380) 12.637 3.113 ( 1.930 -9.816 0.362) 10.011 3.960 ( 2.629 -0.405 -0.270) 2.673 4.068 ( -1.039 2.039 0.140) 2.293 4.232 ( -1.756 5.895 0.848) 6.209 4.824 ( 3.496 -3.829 -0.695) 5.231 ======================= Grid point 283 (98/344) ======================= q-point: ( 0.60 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 3.215 1.732 -1.364) 3.898 1.786 ( -5.617 11.627 0.230) 12.914 2.306 ( 1.641 0.037 -0.487) 1.712 2.654 ( -4.060 11.343 -0.390) 12.054 3.036 ( 0.713 -7.833 -0.610) 7.889 4.002 ( -0.133 3.307 -0.234) 3.318 4.065 ( 1.550 -3.035 -0.428) 3.434 4.252 ( -2.183 4.228 0.692) 4.809 4.845 ( 3.454 -3.910 0.635) 5.255 ======================= Grid point 284 (99/344) ======================= q-point: (-0.33 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -1.283 -0.979 -0.693) 1.756 1.782 ( -7.670 10.389 0.086) 12.914 2.329 ( 1.041 0.100 0.282) 1.084 2.648 ( -7.228 7.258 -0.581) 10.260 3.020 ( 4.448 -3.637 -1.234) 5.877 3.990 ( -3.416 1.652 -0.561) 3.836 4.073 ( 2.338 -2.688 -0.203) 3.568 4.243 ( -3.403 3.249 0.436) 4.726 4.869 ( 3.603 -4.036 1.471) 5.606 ======================= Grid point 285 (100/344) ======================= q-point: (-0.27 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -5.598 -2.916 -0.447) 6.327 1.726 ( -10.485 9.133 -0.150) 13.906 2.332 ( -0.750 -1.867 0.977) 2.237 2.584 ( -6.912 7.071 -0.866) 9.926 3.073 ( 5.567 -4.237 -1.206) 7.100 3.943 ( -1.910 -0.622 -0.820) 2.170 4.071 ( -1.288 0.338 0.160) 1.341 4.208 ( -4.389 3.098 0.157) 5.375 4.896 ( 3.692 -4.426 1.777) 6.031 ======================= Grid point 286 (101/344) ======================= q-point: (-0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -8.468 -3.185 -0.516) 9.062 1.600 ( -13.637 6.810 -0.261) 15.244 2.241 ( -6.449 -5.193 0.708) 8.310 2.580 ( -4.559 12.195 -0.489) 13.029 3.079 ( 3.670 -11.096 -0.878) 11.720 3.919 ( -0.095 -1.296 -0.655) 1.455 4.048 ( -3.633 4.843 -0.177) 6.057 4.168 ( -3.021 2.322 0.258) 3.819 4.919 ( 3.443 -4.472 1.524) 5.846 ======================= Grid point 287 (102/344) ======================= q-point: (-0.13 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -10.215 -2.017 -0.305) 10.416 1.399 ( -16.016 3.450 -0.032) 16.384 2.035 ( -12.281 -4.363 0.032) 13.033 2.631 ( -5.725 14.135 -0.282) 15.253 2.976 ( 0.681 -15.322 -0.484) 15.345 3.854 ( -7.149 -0.117 -0.001) 7.150 4.079 ( 1.587 3.551 -0.856) 3.983 4.183 ( 2.945 2.857 0.512) 4.135 4.934 ( 2.648 -3.770 0.372) 4.622 ======================= Grid point 288 (103/344) ======================= q-point: (-0.07 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -11.018 0.387 0.874) 11.060 1.137 ( -17.057 0.368 0.524) 17.069 1.755 ( -17.813 -0.537 -0.357) 17.824 2.597 ( -7.527 -0.393 -0.824) 7.583 2.875 ( -2.686 1.328 0.444) 3.029 3.701 ( -10.263 0.073 0.269) 10.266 4.123 ( 2.134 0.326 -0.773) 2.293 4.329 ( 9.977 1.725 0.863) 10.161 4.931 ( 1.062 -2.833 -2.480) 3.912 ======================= Grid point 293 (104/344) ======================= q-point: ( 0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 0.000 8.379 3.507) 9.083 0.912 ( 0.000 12.882 1.301) 12.947 1.637 ( 0.000 21.787 -0.196) 21.788 2.305 ( -0.000 -0.724 -1.156) 1.364 3.056 ( 0.000 17.665 -0.653) 17.677 3.539 ( 0.000 5.310 0.458) 5.330 4.084 ( -0.000 -3.101 -2.438) 3.945 4.296 ( -0.000 -6.319 -0.430) 6.333 5.030 ( -0.000 0.117 -3.318) 3.320 ======================= Grid point 294 (105/344) ======================= q-point: ( 0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 1.285 8.279 1.560) 8.522 1.119 ( 8.978 11.744 1.064) 14.821 1.841 ( 1.060 17.973 -0.974) 18.030 2.392 ( 10.964 -1.223 -1.286) 11.107 3.094 ( -11.238 12.211 -0.122) 16.596 3.684 ( 7.684 7.692 0.456) 10.882 4.055 ( 1.553 -3.962 -0.916) 4.353 4.249 ( 1.753 -7.265 1.150) 7.561 4.973 ( -5.882 2.159 -4.000) 7.433 ======================= Grid point 295 (106/344) ======================= q-point: ( 0.40 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 2.910 7.501 -0.268) 8.050 1.413 ( 11.286 11.461 0.784) 16.104 2.004 ( 1.170 12.667 -1.776) 12.844 2.602 ( 14.797 -1.035 -1.369) 14.896 2.981 ( -11.745 6.377 0.699) 13.383 3.859 ( 3.224 5.600 0.329) 6.470 4.065 ( 3.212 -1.637 0.107) 3.607 4.226 ( 2.705 -5.288 2.013) 6.272 4.870 ( -7.034 2.766 -3.973) 8.538 ======================= Grid point 296 (107/344) ======================= q-point: ( 0.47 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 4.283 6.501 -1.444) 7.918 1.699 ( 7.956 12.281 0.602) 14.646 2.117 ( 1.974 6.870 -2.166) 7.469 2.815 ( 2.852 7.432 -1.883) 8.180 2.868 ( 0.923 -4.366 2.056) 4.914 3.900 ( 0.148 -0.685 0.139) 0.714 4.093 ( 0.118 0.075 0.374) 0.400 4.275 ( 3.337 2.259 2.032) 4.513 4.779 ( -3.841 0.544 -3.149) 4.997 ======================= Grid point 297 (108/344) ======================= q-point: ( 0.53 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 4.922 5.285 -1.800) 7.443 1.901 ( 0.972 12.711 0.427) 12.755 2.197 ( 3.569 1.763 -1.719) 4.336 2.785 ( -5.144 7.223 0.972) 8.920 2.977 ( 6.378 -3.139 -0.426) 7.121 3.893 ( 1.664 -2.241 -0.448) 2.827 4.087 ( -0.520 -0.708 0.566) 1.045 4.348 ( -1.115 6.509 1.175) 6.708 4.736 ( 1.021 -2.694 -1.605) 3.298 ======================= Grid point 298 (109/344) ======================= q-point: ( 0.60 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 3.971 3.461 -1.513) 5.480 1.984 ( -4.108 10.804 0.172) 11.559 2.257 ( 3.225 -0.645 -0.630) 3.349 2.823 ( -1.277 9.944 0.608) 10.044 2.981 ( -1.504 -3.043 -0.625) 3.452 3.922 ( 4.760 -2.884 -0.749) 5.616 4.065 ( -0.970 -1.558 0.260) 1.854 4.371 ( -3.917 6.883 0.479) 7.934 4.742 ( 3.629 -4.193 -0.036) 5.546 ======================= Grid point 299 (110/344) ======================= q-point: (-0.33 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 0.800 1.038 -0.980) 1.636 1.995 ( -5.704 9.069 0.037) 10.714 2.292 ( 2.364 -1.237 0.195) 2.675 2.845 ( -8.351 5.102 -1.249) 9.865 2.955 ( 2.483 2.709 0.423) 3.699 3.963 ( 3.704 -5.341 -0.616) 6.529 4.037 ( -0.277 -0.187 -0.114) 0.353 4.363 ( -4.521 6.169 0.172) 7.650 4.766 ( 3.957 -4.588 0.842) 6.117 ======================= Grid point 300 (111/344) ======================= q-point: (-0.27 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -3.489 -0.900 -0.660) 3.664 1.970 ( -7.601 8.224 -0.074) 11.199 2.310 ( 1.152 -2.125 0.580) 2.486 2.736 ( -6.116 2.053 -1.019) 6.532 3.023 ( -0.018 3.733 -0.099) 3.734 3.932 ( -0.037 -4.450 -0.561) 4.485 4.055 ( 1.669 -0.469 0.057) 1.734 4.341 ( -5.002 5.636 -0.046) 7.536 4.790 ( 3.907 -4.654 0.988) 6.156 ======================= Grid point 301 (112/344) ======================= q-point: (-0.20 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -6.853 -1.149 -0.636) 6.978 1.879 ( -11.578 5.459 -0.053) 12.801 2.276 ( -2.531 -3.239 0.065) 4.111 2.715 ( -0.100 5.339 -0.029) 5.340 3.000 ( -3.567 -2.437 -0.479) 4.347 3.901 ( 0.324 -1.541 -0.471) 1.643 4.071 ( 0.774 -0.443 0.338) 0.954 4.298 ( -5.889 4.079 0.058) 7.165 4.818 ( 3.915 -3.615 0.349) 5.340 ======================= Grid point 302 (113/344) ======================= q-point: (-0.13 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -8.859 0.180 -0.561) 8.879 1.683 ( -14.829 0.281 0.256) 14.834 2.172 ( -7.116 -0.661 -0.884) 7.201 2.812 ( 4.446 -0.262 0.920) 4.547 2.864 ( -7.781 0.992 -0.779) 7.882 3.903 ( -0.068 0.281 -0.156) 0.329 4.081 ( 0.638 -0.033 0.237) 0.681 4.226 ( -4.886 0.458 0.763) 4.967 4.855 ( 3.368 -1.244 -1.151) 3.770 ======================= Grid point 303 (114/344) ======================= q-point: (-0.07 0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -9.827 2.398 0.022) 10.115 1.407 ( -15.913 -3.018 0.663) 16.211 2.020 ( -12.101 3.393 -1.371) 12.642 2.628 ( -5.974 -13.510 -0.578) 14.783 2.992 ( 0.884 16.077 0.893) 16.126 3.855 ( -7.129 0.170 0.092) 7.132 4.092 ( 1.403 -1.274 0.239) 1.910 4.195 ( 3.773 -3.594 1.821) 5.520 4.890 ( 1.578 1.019 -3.651) 4.105 ======================= Grid point 309 (115/344) ======================= q-point: ( 0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 0.000 8.675 0.447) 8.686 1.147 ( 0.000 10.477 0.880) 10.514 2.002 ( -0.000 16.363 -1.387) 16.421 2.278 ( -0.000 -1.195 -1.150) 1.658 3.344 ( 0.000 10.969 -0.110) 10.969 3.646 ( 0.000 5.234 0.427) 5.251 3.983 ( 0.000 -6.368 0.724) 6.409 4.194 ( 0.000 -2.726 0.437) 2.760 5.029 ( -0.000 1.726 -3.577) 3.972 ======================= Grid point 310 (116/344) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 0.450 8.412 -0.763) 8.459 1.328 ( 9.201 9.157 0.688) 13.000 2.131 ( -1.066 12.762 -1.884) 12.945 2.356 ( 10.500 -1.374 -1.012) 10.637 3.262 ( -13.240 3.990 0.634) 13.842 3.833 ( 9.788 6.884 0.206) 11.968 3.946 ( 2.401 -5.672 1.295) 6.294 4.181 ( -0.061 -0.414 0.351) 0.547 4.990 ( -4.953 1.835 -3.107) 6.128 ======================= Grid point 311 (117/344) ======================= q-point: ( 0.47 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 1.594 7.626 -1.526) 7.939 1.607 ( 12.875 8.069 0.494) 15.203 2.201 ( -2.018 8.659 -2.146) 9.147 2.561 ( 14.624 -1.532 -0.411) 14.710 3.076 ( -11.286 1.764 0.890) 11.457 3.910 ( -1.265 0.108 0.461) 1.351 4.056 ( 6.908 0.841 0.459) 6.974 4.201 ( 3.540 0.946 0.885) 3.769 4.891 ( -7.259 1.727 -2.536) 7.881 ======================= Grid point 312 (118/344) ======================= q-point: ( 0.53 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 2.843 6.351 -1.645) 7.150 1.891 ( 11.065 6.890 0.460) 13.043 2.222 ( -2.398 5.274 -1.974) 6.120 2.766 ( 9.926 -2.529 1.422) 10.341 2.964 ( -3.820 3.925 -0.423) 5.493 3.882 ( -1.938 -0.213 -0.173) 1.958 4.091 ( -0.577 -0.780 0.383) 1.043 4.332 ( 7.303 1.984 1.173) 7.658 4.777 ( -6.560 1.039 -1.907) 6.910 ======================= Grid point 313 (119/344) ======================= q-point: ( 0.60 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 3.306 4.518 -1.304) 5.749 2.087 ( 4.262 5.452 0.596) 6.946 2.218 ( -0.984 1.788 -1.418) 2.485 2.853 ( 3.240 1.730 2.367) 4.369 3.008 ( 1.319 3.585 -1.563) 4.127 3.851 ( -0.212 -1.342 -0.639) 1.501 4.064 ( -1.020 -1.784 0.332) 2.082 4.451 ( 2.989 3.182 0.950) 4.468 4.690 ( -2.836 -0.984 -1.067) 3.186 ======================= Grid point 314 (120/344) ======================= q-point: ( 0.67 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 2.062 2.298 -0.834) 3.198 2.139 ( -3.127 5.088 0.070) 5.973 2.234 ( 2.766 -1.291 -0.198) 3.059 2.947 ( 0.753 2.948 1.088) 3.232 3.010 ( -2.543 4.606 -0.899) 5.338 3.852 ( 2.917 -3.118 -0.665) 4.322 4.033 ( -0.511 -1.529 0.097) 1.615 4.492 ( -3.065 5.378 0.220) 6.194 4.663 ( 2.670 -4.028 0.098) 4.834 ======================= Grid point 315 (121/344) ======================= q-point: (-0.27 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -1.033 0.526 -0.551) 1.284 2.122 ( -3.801 3.845 -0.005) 5.407 2.264 ( 2.190 -1.535 0.085) 2.676 2.859 ( -8.087 0.332 0.019) 8.094 3.078 ( 0.610 4.633 -0.113) 4.674 3.866 ( 2.386 -3.036 -0.484) 3.892 4.028 ( 1.029 -0.440 0.017) 1.120 4.470 ( -4.732 4.086 0.021) 6.252 4.686 ( 4.003 -3.583 0.354) 5.384 ======================= Grid point 316 (122/344) ======================= q-point: (-0.20 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -4.488 0.261 -0.579) 4.533 2.065 ( -6.670 0.249 0.242) 6.679 2.273 ( 0.209 -0.661 -0.612) 0.925 2.757 ( -3.792 0.882 1.100) 4.045 3.072 ( -3.618 -0.248 -0.737) 3.701 3.879 ( 1.114 0.302 -0.353) 1.207 4.049 ( 1.452 -0.042 0.177) 1.463 4.413 ( -4.960 0.307 0.441) 4.989 4.730 ( 3.792 -0.752 -0.426) 3.889 ======================= Grid point 317 (123/344) ======================= q-point: (-0.13 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -6.912 1.485 -0.753) 7.109 1.885 ( -11.527 -5.263 0.431) 12.679 2.257 ( -2.610 2.215 -1.576) 3.769 2.734 ( -0.731 -4.669 1.628) 4.998 2.999 ( -2.969 3.293 -0.557) 4.469 3.905 ( 0.423 2.200 -0.119) 2.244 4.070 ( 0.718 0.116 0.257) 0.771 4.308 ( -5.747 -3.771 0.969) 6.942 4.796 ( 3.517 2.172 -1.641) 4.447 ======================= Grid point 318 (124/344) ======================= q-point: (-0.07 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -8.238 3.328 -0.770) 8.918 1.610 ( -13.466 -6.786 0.569) 15.090 2.210 ( -6.362 4.596 -2.105) 8.126 2.588 ( -5.301 -11.968 0.169) 13.090 3.100 ( 4.030 12.281 1.053) 12.968 3.929 ( -0.507 2.207 0.218) 2.275 4.057 ( -1.758 -4.281 0.673) 4.677 4.176 ( -3.825 -3.861 0.986) 5.523 4.868 ( 2.387 3.534 -3.044) 5.239 ======================= Grid point 325 (125/344) ======================= q-point: ( 0.40 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -0.000 8.454 -1.355) 8.562 1.330 ( 0.000 7.871 0.638) 7.897 2.244 ( -0.000 -1.553 -1.031) 1.864 2.255 ( -0.000 11.142 -2.024) 11.324 3.410 ( 0.000 -5.270 1.578) 5.501 3.741 ( 0.000 4.174 0.241) 4.181 3.936 ( 0.000 2.559 0.706) 2.655 4.192 ( 0.000 1.489 0.154) 1.497 5.036 ( -0.000 1.058 -2.583) 2.791 ======================= Grid point 326 (126/344) ======================= q-point: ( 0.47 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -0.058 7.828 -1.652) 8.001 1.484 ( 9.118 6.429 0.505) 11.168 2.269 ( 2.484 1.067 -1.590) 3.136 2.374 ( 5.729 5.996 -1.115) 8.368 3.241 ( -9.420 -6.273 1.625) 11.434 3.871 ( 7.533 -0.351 0.716) 7.575 3.984 ( 1.370 5.999 0.001) 6.153 4.204 ( -0.448 1.851 0.282) 1.926 4.997 ( -4.386 0.848 -2.077) 4.926 ======================= Grid point 327 (127/344) ======================= q-point: ( 0.53 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 0.727 6.493 -1.432) 6.689 1.734 ( 12.997 4.670 0.316) 13.814 2.296 ( -0.865 2.513 -1.747) 3.180 2.569 ( 11.819 2.763 0.246) 12.140 3.052 ( -6.510 -4.395 0.995) 7.918 3.928 ( -0.794 2.000 0.343) 2.179 4.072 ( 2.531 0.059 -0.064) 2.532 4.242 ( 3.880 2.187 0.554) 4.488 4.903 ( -6.832 1.010 -1.558) 7.080 ======================= Grid point 328 (128/344) ======================= q-point: ( 0.60 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 1.735 4.473 -0.854) 4.873 1.978 ( 11.038 2.308 0.241) 11.279 2.282 ( -2.615 1.999 -1.208) 3.506 2.787 ( 9.025 3.300 1.819) 9.780 2.970 ( 1.276 -2.588 -0.717) 2.974 3.903 ( -4.564 2.330 -0.201) 5.128 4.064 ( -0.755 -2.108 0.204) 2.248 4.365 ( 7.306 0.820 0.542) 7.372 4.789 ( -7.136 1.078 -1.026) 7.290 ======================= Grid point 329 (129/344) ======================= q-point: ( 0.67 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 2.091 2.176 -0.280) 3.030 2.135 ( 6.109 0.344 0.220) 6.123 2.243 ( -3.265 1.181 -0.517) 3.510 2.941 ( 4.745 4.817 1.878) 7.017 3.009 ( 3.968 -2.363 -1.467) 4.846 3.839 ( -3.439 0.287 -0.172) 3.455 4.033 ( -0.935 -1.212 0.105) 1.534 4.487 ( 6.307 0.384 0.370) 6.330 4.681 ( -6.198 0.354 -0.500) 6.229 ======================= Grid point 330 (130/344) ======================= q-point: (-0.27 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 1.071 0.469 0.003) 1.169 2.195 ( -2.715 -0.562 -0.023) 2.772 2.211 ( 2.858 0.644 0.022) 2.930 2.985 ( -4.512 -0.926 0.014) 4.606 3.054 ( 4.047 0.693 -0.019) 4.105 3.820 ( 0.989 0.458 0.008) 1.090 4.016 ( -0.110 -0.059 -0.003) 0.125 4.581 ( -4.871 -1.877 -0.031) 5.220 4.588 ( 4.451 1.713 0.030) 4.769 ======================= Grid point 331 (131/344) ======================= q-point: (-0.20 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -1.288 0.200 -0.109) 1.308 2.126 ( -3.677 -3.878 0.336) 5.354 2.257 ( 1.706 1.333 -0.571) 2.239 2.876 ( -7.370 0.759 1.492) 7.558 3.066 ( 0.501 -5.318 -1.165) 5.467 3.872 ( 2.181 3.660 -0.010) 4.260 4.028 ( 1.106 0.465 0.065) 1.202 4.474 ( -4.494 -4.141 0.388) 6.123 4.676 ( 3.601 2.991 -0.530) 4.711 ======================= Grid point 332 (132/344) ======================= q-point: (-0.13 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -3.899 1.366 -0.519) 4.164 1.975 ( -7.502 -8.499 0.324) 11.341 2.290 ( 0.452 2.235 -1.222) 2.587 2.772 ( -6.434 -2.229 2.119) 7.132 3.012 ( 1.074 -2.744 -0.988) 3.108 3.938 ( 0.039 4.945 -0.062) 4.946 4.056 ( 1.474 0.413 0.158) 1.539 4.349 ( -4.710 -6.116 0.662) 7.748 4.766 ( 3.254 4.209 -1.217) 5.458 ======================= Grid point 333 (133/344) ======================= q-point: (-0.07 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -5.887 3.122 -1.007) 6.739 1.731 ( -10.261 -9.336 0.352) 13.876 2.301 ( -1.424 2.527 -1.811) 3.419 2.599 ( -7.569 -8.249 0.478) 11.206 3.097 ( 6.554 5.849 1.037) 8.845 3.958 ( -1.487 1.339 0.478) 2.058 4.068 ( -1.277 -0.569 -0.121) 1.403 4.215 ( -4.469 -4.140 0.705) 6.132 4.854 ( 2.761 4.249 -1.955) 5.431 ======================= Grid point 341 (134/344) ======================= q-point: ( 0.47 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -0.000 7.063 -1.519) 7.225 1.461 ( 0.000 5.117 0.491) 5.140 2.206 ( -0.000 -1.525 -0.666) 1.664 2.417 ( -0.000 7.146 -1.788) 7.366 3.245 ( 0.000 -10.641 2.183) 10.863 3.808 ( 0.000 2.630 0.042) 2.630 4.040 ( 0.000 6.053 0.140) 6.055 4.228 ( 0.000 1.580 0.148) 1.587 5.033 ( -0.000 0.314 -1.713) 1.742 ======================= Grid point 342 (135/344) ======================= q-point: ( 0.53 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -0.350 5.459 -0.992) 5.559 1.583 ( 8.800 3.377 0.272) 9.429 2.247 ( 5.339 -1.079 -0.485) 5.469 2.490 ( 2.865 5.439 -1.020) 6.231 3.101 ( -5.534 -7.698 1.721) 9.635 3.888 ( 5.635 1.068 0.211) 5.740 4.083 ( -1.224 3.910 -0.093) 4.098 4.238 ( 0.054 1.150 0.153) 1.162 4.997 ( -3.904 0.388 -1.312) 4.136 ======================= Grid point 343 (136/344) ======================= q-point: ( 0.60 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.196 3.127 -0.207) 3.140 1.794 ( 12.462 1.411 0.051) 12.542 2.305 ( 1.361 0.293 -0.504) 1.481 2.641 ( 10.354 3.010 0.119) 10.783 2.962 ( -4.068 -4.014 0.913) 5.787 3.980 ( 2.285 2.328 0.269) 3.273 4.056 ( -3.203 -1.209 -0.115) 3.425 4.277 ( 3.690 0.836 0.049) 3.784 4.910 ( -6.293 0.632 -0.854) 6.382 ======================= Grid point 344 (137/344) ======================= q-point: (-0.33 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 1.188 0.597 0.487) 1.416 1.998 ( 10.382 -0.135 -0.047) 10.383 2.299 ( -2.166 0.659 -0.068) 2.265 2.846 ( 10.462 -2.960 -0.910) 10.911 2.919 ( 1.743 2.362 1.343) 3.228 3.941 ( -6.829 0.245 0.227) 6.837 4.032 ( 0.493 -0.172 0.051) 0.525 4.371 ( 6.800 -0.306 -0.110) 6.808 4.799 ( -7.031 0.481 -0.365) 7.057 ======================= Grid point 345 (138/344) ======================= q-point: (-0.27 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 1.931 -1.179 0.806) 2.402 2.129 ( 5.759 -0.887 -0.318) 5.836 2.255 ( -3.156 0.022 0.561) 3.206 2.897 ( 5.253 -5.649 -2.082) 7.990 3.045 ( 3.579 2.365 1.737) 4.628 3.847 ( -3.349 0.316 0.572) 3.412 4.030 ( -0.878 0.959 -0.121) 1.306 4.479 ( 6.121 -1.222 -0.424) 6.256 4.689 ( -6.115 0.563 0.214) 6.145 ======================= Grid point 346 (139/344) ======================= q-point: (-0.20 -0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 1.669 -1.492 0.697) 2.344 2.134 ( -2.242 -5.065 -0.370) 5.551 2.244 ( 1.368 1.565 0.630) 2.172 2.914 ( 3.543 -4.383 -1.913) 5.952 3.036 ( -4.570 -3.254 1.526) 5.814 3.866 ( 2.720 3.501 0.538) 4.466 4.030 ( -0.312 1.372 -0.134) 1.413 4.484 ( -2.134 -5.594 -0.502) 6.008 4.666 ( 1.423 4.065 0.365) 4.322 ======================= Grid point 347 (140/344) ======================= q-point: (-0.13 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 0.113 -0.377 0.232) 0.457 1.995 ( -5.526 -9.355 -0.004) 10.865 2.290 ( 1.455 1.823 -0.054) 2.333 2.872 ( -7.203 -8.842 0.762) 11.430 2.939 ( 2.528 1.297 -0.570) 2.898 3.972 ( 3.321 5.491 0.165) 6.420 4.039 ( 0.051 0.239 0.021) 0.245 4.361 ( -4.146 -6.745 -0.034) 7.918 4.755 ( 3.024 4.672 -0.209) 5.569 ======================= Grid point 348 (141/344) ======================= q-point: (-0.07 0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -2.132 1.491 -0.472) 2.644 1.782 ( -7.467 -10.621 0.121) 12.983 2.318 ( 0.240 0.968 -0.624) 1.177 2.657 ( -7.625 -8.628 0.186) 11.516 3.038 ( 5.657 4.848 0.422) 7.462 4.001 ( -3.036 -1.914 0.330) 3.604 4.073 ( 1.942 3.075 -0.249) 3.645 4.241 ( -3.085 -3.943 0.265) 5.014 4.845 ( 2.605 4.225 -0.682) 5.010 ======================= Grid point 357 (142/344) ======================= q-point: ( 0.53 0.53 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -0.000 3.403 -0.257) 3.413 1.530 ( 0.000 1.699 0.068) 1.700 2.183 ( 0.000 -0.478 0.268) 0.548 2.511 ( -0.000 3.413 -0.932) 3.538 3.089 ( 0.000 -5.705 1.804) 5.983 3.842 ( -0.000 0.887 -0.133) 0.897 4.134 ( 0.000 2.995 0.014) 2.995 4.243 ( -0.000 0.019 -0.075) 0.077 5.029 ( -0.000 0.350 -1.042) 1.099 ======================= Grid point 358 (143/344) ======================= q-point: (-0.40 -0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -0.486 0.738 0.598) 1.066 1.615 ( 8.655 -0.176 -0.170) 8.659 2.240 ( 5.432 0.359 0.619) 5.479 2.549 ( 2.868 0.617 -0.270) 2.946 3.019 ( -4.438 -0.863 1.225) 4.684 3.899 ( 5.510 -0.103 -0.070) 5.511 4.124 ( -3.014 0.078 0.025) 3.015 4.246 ( 0.736 -0.179 -0.273) 0.805 4.998 ( -3.693 0.572 -0.692) 3.800 ======================= Grid point 359 (144/344) ======================= q-point: (-0.33 -0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 0.094 -1.925 1.263) 2.305 1.791 ( 12.522 -1.619 -0.217) 12.628 2.318 ( 1.434 0.909 0.613) 1.805 2.638 ( 9.206 -3.217 -0.147) 9.753 2.961 ( -3.295 3.202 0.813) 4.666 3.977 ( 2.505 -2.503 -0.008) 3.541 4.060 ( -3.326 1.299 0.265) 3.581 4.270 ( 3.676 -1.265 -0.518) 3.922 4.916 ( -6.275 0.439 -0.268) 6.296 ======================= Grid point 360 (145/344) ======================= q-point: (-0.27 -0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 1.521 -3.678 1.514) 4.259 1.973 ( 10.910 -2.505 -0.221) 11.197 2.305 ( -2.711 -0.836 0.876) 2.969 2.748 ( 6.917 -3.476 -1.616) 7.909 2.994 ( 3.153 1.935 1.389) 3.952 3.912 ( -4.068 -2.274 0.576) 4.696 4.060 ( -0.989 1.868 -0.201) 2.123 4.352 ( 7.147 -1.362 -0.601) 7.301 4.803 ( -7.036 0.005 0.277) 7.041 ======================= Grid point 361 (146/344) ======================= q-point: (-0.20 -0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 3.011 -3.949 1.388) 5.156 2.074 ( 4.010 -5.484 -0.587) 6.819 2.250 ( -1.252 -1.124 1.465) 2.231 2.798 ( 3.529 -1.976 -2.577) 4.795 3.045 ( 1.308 -3.499 1.717) 4.111 3.866 ( -0.022 1.283 0.767) 1.495 4.056 ( -0.916 1.495 -0.392) 1.797 4.429 ( 3.071 -3.616 -1.020) 4.853 4.713 ( -3.226 1.790 1.058) 3.838 ======================= Grid point 362 (147/344) ======================= q-point: (-0.13 -0.47 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 3.475 -2.899 1.033) 4.641 1.978 ( -3.801 -10.780 -0.360) 11.436 2.277 ( 2.179 1.174 1.236) 2.767 2.794 ( 0.724 -7.516 -2.002) 7.812 3.001 ( -2.553 0.695 1.143) 2.882 3.935 ( 4.507 2.664 0.421) 5.252 4.059 ( -0.533 1.461 -0.270) 1.579 4.357 ( -3.310 -7.058 -0.774) 7.834 4.754 ( 2.382 4.547 1.006) 5.231 ======================= Grid point 373 (148/344) ======================= q-point: (-0.40 -0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 0.000 -2.065 1.370) 2.478 1.525 ( -0.000 -2.037 -0.378) 2.072 2.195 ( 0.000 0.971 1.261) 1.591 2.524 ( 0.000 -1.929 0.234) 1.943 3.080 ( 0.000 3.833 0.945) 3.948 3.841 ( -0.000 -0.912 -0.289) 0.957 4.134 ( -0.000 -3.054 -0.030) 3.054 4.239 ( -0.000 -0.198 -0.430) 0.474 5.035 ( -0.000 0.825 -0.481) 0.955 ======================= Grid point 374 (149/344) ======================= q-point: (-0.33 -0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -0.434 -4.615 1.854) 4.993 1.576 ( 8.926 -3.531 -0.357) 9.606 2.267 ( 5.461 1.547 1.286) 5.820 2.507 ( 2.082 -4.586 0.582) 5.070 3.087 ( -5.204 6.426 0.462) 8.282 3.883 ( 5.500 -1.320 -0.241) 5.661 4.086 ( -0.881 -3.889 0.136) 3.989 4.229 ( -0.140 -1.270 -0.666) 1.441 5.009 ( -3.879 0.774 -0.193) 3.960 ======================= Grid point 375 (150/344) ======================= q-point: (-0.27 -0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.557 -6.199 1.920) 6.513 1.728 ( 13.076 -4.773 -0.232) 13.922 2.328 ( -0.785 -1.596 1.185) 2.137 2.567 ( 10.179 -2.572 0.085) 10.499 3.044 ( -5.543 3.622 0.312) 6.629 3.926 ( -0.032 -2.165 0.140) 2.170 4.073 ( 1.943 -0.414 0.026) 1.986 4.227 ( 3.749 -2.377 -0.810) 4.512 4.922 ( -6.698 0.200 0.250) 6.705 ======================= Grid point 376 (151/344) ======================= q-point: (-0.20 -0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 2.714 -6.344 1.664) 7.098 1.882 ( 10.801 -7.123 -0.298) 12.942 2.260 ( -2.264 -4.620 1.443) 5.343 2.732 ( 6.831 3.145 -1.497) 7.668 2.982 ( -1.171 -4.341 1.097) 4.628 3.889 ( -1.425 -0.187 0.517) 1.528 4.081 ( -0.803 0.606 -0.533) 1.139 4.309 ( 6.876 -2.651 -0.904) 7.424 4.809 ( -6.242 0.373 1.080) 6.346 ======================= Grid point 377 (152/344) ======================= q-point: (-0.13 -0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 4.859 -5.224 1.331) 7.258 1.890 ( 1.200 -12.592 -0.533) 12.660 2.238 ( 3.093 -1.453 1.972) 3.945 2.752 ( -3.826 -3.910 -1.877) 5.784 2.992 ( 4.924 0.158 0.812) 4.993 3.902 ( 1.844 1.726 0.374) 2.553 4.074 ( -0.404 0.648 -0.508) 0.917 4.320 ( -0.468 -6.695 -1.294) 6.835 4.777 ( 0.035 3.519 1.977) 4.037 ======================= Grid point 389 (153/344) ======================= q-point: (-0.33 -0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 0.000 -6.874 2.080) 7.182 1.452 ( -0.000 -5.177 -0.337) 5.188 2.230 ( 0.000 1.517 1.508) 2.138 2.447 ( 0.000 -6.346 0.947) 6.416 3.225 ( 0.000 9.586 0.351) 9.592 3.803 ( -0.000 -2.666 -0.420) 2.699 4.039 ( -0.000 -6.139 0.092) 6.140 4.218 ( -0.000 -1.556 -0.727) 1.718 5.051 ( -0.000 0.917 -0.096) 0.922 ======================= Grid point 390 (154/344) ======================= q-point: (-0.27 -0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -0.090 -8.287 1.922) 8.508 1.476 ( 9.207 -6.523 -0.219) 11.286 2.301 ( 3.333 -0.293 1.272) 3.579 2.396 ( 4.322 -6.326 0.886) 7.712 3.225 ( -9.172 6.001 0.197) 10.962 3.860 ( 7.269 -0.125 -0.272) 7.275 3.986 ( 1.693 -6.198 0.209) 6.428 4.192 ( -0.641 -1.674 -0.834) 1.977 5.022 ( -4.273 0.486 0.131) 4.302 ======================= Grid point 391 (155/344) ======================= q-point: (-0.20 -0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 1.643 -8.456 1.493) 8.742 1.600 ( 12.851 -8.321 -0.198) 15.311 2.237 ( -1.797 -8.524 1.108) 8.782 2.570 ( 13.685 2.264 0.458) 13.878 3.067 ( -11.007 -1.996 0.113) 11.187 3.908 ( -0.874 -0.272 0.267) 0.953 4.049 ( 6.860 -1.282 -0.241) 6.983 4.182 ( 2.821 -1.248 -0.889) 3.211 4.927 ( -6.798 -0.119 0.752) 6.841 ======================= Grid point 392 (156/344) ======================= q-point: (-0.13 -0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 4.592 -7.290 1.039) 8.678 1.687 ( 7.838 -12.533 -0.462) 14.789 2.159 ( 2.470 -6.726 1.608) 7.344 2.826 ( -3.576 2.607 -1.608) 4.709 2.852 ( 6.528 -5.071 1.386) 8.382 3.901 ( 0.370 0.296 0.186) 0.509 4.085 ( -0.232 0.341 -0.395) 0.571 4.237 ( 3.106 -3.513 -1.405) 4.895 4.837 ( -3.503 1.361 2.148) 4.329 ======================= Grid point 405 (157/344) ======================= q-point: (-0.27 -0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.000 -9.687 1.544) 9.809 1.322 ( -0.000 -8.057 -0.142) 8.058 2.269 ( 0.000 1.407 1.276) 1.899 2.286 ( 0.000 -11.135 0.758) 11.160 3.401 ( 0.000 5.870 0.810) 5.926 3.733 ( -0.000 -4.222 -0.505) 4.252 3.930 ( 0.000 -3.418 0.203) 3.424 4.182 ( -0.000 -1.166 -0.785) 1.406 5.065 ( 0.000 0.415 0.036) 0.416 ======================= Grid point 406 (158/344) ======================= q-point: (-0.20 -0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 0.601 -10.156 0.976) 10.220 1.319 ( 9.202 -9.516 -0.142) 13.238 2.158 ( -0.824 -13.072 0.530) 13.109 2.378 ( 10.234 1.514 1.006) 10.394 3.262 ( -13.686 -3.520 0.634) 14.145 3.830 ( 10.118 -6.948 -0.066) 12.274 3.937 ( 2.241 5.652 0.392) 6.092 4.169 ( -0.397 0.429 -0.748) 0.949 5.026 ( -4.596 -0.186 0.218) 4.605 ======================= Grid point 407 (159/344) ======================= q-point: (-0.13 -0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 3.394 -9.336 0.364) 9.941 1.401 ( 11.173 -11.955 -0.322) 16.367 2.032 ( 1.894 -12.910 0.706) 13.068 2.626 ( 15.175 1.961 0.745) 15.320 2.973 ( -13.018 -6.820 0.060) 14.696 3.854 ( 3.398 -6.031 -0.092) 6.923 4.071 ( 2.994 2.970 0.632) 4.264 4.192 ( 1.236 4.027 -1.155) 4.368 4.928 ( -5.750 -0.447 1.373) 5.928 ======================= Grid point 421 (160/344) ======================= q-point: (-0.20 -0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -0.000 -11.122 0.337) 11.127 1.136 ( -0.000 -10.965 -0.099) 10.965 2.017 ( -0.000 -16.918 -0.005) 16.918 2.302 ( 0.000 1.150 1.021) 1.538 3.363 ( 0.000 -10.723 1.711) 10.858 3.636 ( -0.000 -5.218 -0.464) 5.239 3.987 ( 0.000 8.065 1.105) 8.141 4.184 ( -0.000 2.600 -0.566) 2.661 5.065 ( -0.000 -0.254 -0.335) 0.421 ======================= Grid point 422 (161/344) ======================= q-point: (-0.13 -0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 1.622 -11.089 -0.312) 11.211 1.105 ( 8.889 -12.331 -0.171) 15.202 1.850 ( 1.553 -18.548 -0.172) 18.613 2.415 ( 11.005 1.315 0.772) 11.110 3.106 ( -12.244 -12.169 1.099) 17.298 3.677 ( 7.629 -7.927 -0.195) 11.003 4.084 ( 1.206 5.621 1.666) 5.985 4.236 ( 0.910 8.314 -0.034) 8.364 5.017 ( -4.699 -0.842 -0.245) 4.780 ======================= Grid point 437 (162/344) ======================= q-point: (-0.13 -0.13 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -0.000 -11.890 -0.717) 11.912 0.897 ( -0.000 -13.482 -0.017) 13.482 1.631 ( -0.000 -22.487 -0.691) 22.497 2.326 ( 0.000 0.584 0.701) 0.913 3.084 ( 0.000 -17.834 1.988) 17.944 3.531 ( -0.000 -5.134 -0.197) 5.138 4.131 ( 0.000 4.136 1.623) 4.443 4.326 ( 0.000 11.468 2.498) 11.737 5.049 ( -0.000 -0.605 -2.183) 2.265 ======================= Grid point 486 (163/344) ======================= q-point: ( 0.13 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.162 ( 0.000 -0.000 7.334) 7.334 0.162 ( 0.000 -0.000 7.334) 7.334 0.321 ( 0.000 -0.000 14.533) 14.533 2.312 ( -0.000 0.000 -0.458) 0.458 2.312 ( -0.000 0.000 -0.458) 0.458 3.370 ( 0.000 -0.000 0.190) 0.190 3.370 ( 0.000 -0.000 0.190) 0.190 4.252 ( -0.000 0.000 -1.478) 1.478 5.383 ( 0.000 -0.000 0.348) 0.348 ======================= Grid point 487 (164/344) ======================= q-point: ( 0.20 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 2.904 1.677 10.941) 11.443 0.384 ( 12.158 7.019 3.977) 14.591 0.622 ( 23.061 13.314 3.165) 26.816 2.314 ( 0.368 0.213 -0.641) 0.769 2.467 ( 12.240 7.067 -0.166) 14.134 3.396 ( 1.911 1.103 0.414) 2.245 3.962 ( 28.137 16.245 -24.635) 40.773 4.246 ( 1.358 0.784 -2.388) 2.857 5.224 ( -12.369 -7.141 4.428) 14.953 ======================= Grid point 488 (165/344) ======================= q-point: ( 0.27 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 5.930 3.424 7.215) 9.947 0.674 ( 12.298 7.100 2.551) 14.428 1.144 ( 22.083 12.749 0.886) 25.514 2.320 ( 0.302 0.174 -0.857) 0.926 2.797 ( 16.093 9.291 0.382) 18.586 3.455 ( 3.194 1.844 0.507) 3.723 4.143 ( -0.159 -0.092 -5.051) 5.054 4.437 ( 13.065 7.543 -12.737) 19.743 4.922 ( -14.986 -8.652 3.304) 17.617 ======================= Grid point 489 (166/344) ======================= q-point: ( 0.33 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 7.498 4.329 3.249) 9.247 0.944 ( 10.997 6.349 1.672) 12.808 1.600 ( 18.232 10.526 -0.462) 21.058 2.318 ( -0.288 -0.166 -0.991) 1.045 3.155 ( 15.175 8.761 0.010) 17.522 3.539 ( 4.005 2.312 0.462) 4.648 4.111 ( -0.997 -0.576 -2.087) 2.384 4.504 ( -12.131 -7.004 5.344) 14.993 4.713 ( 4.388 2.533 -10.362) 11.534 ======================= Grid point 490 (167/344) ======================= q-point: ( 0.40 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 7.759 4.480 0.287) 8.964 1.173 ( 8.949 5.166 0.977) 10.379 1.952 ( 13.574 7.837 -1.576) 15.753 2.301 ( -0.781 -0.451 -1.068) 1.398 3.453 ( 10.719 6.189 -0.286) 12.381 3.633 ( 4.104 2.370 0.386) 4.755 4.081 ( -2.855 -1.648 0.378) 3.318 4.208 ( -10.693 -6.174 2.784) 12.657 4.820 ( 5.208 3.007 -5.601) 8.218 ======================= Grid point 491 (168/344) ======================= q-point: ( 0.47 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 7.567 4.369 -1.515) 8.868 1.348 ( 6.393 3.691 0.562) 7.403 2.201 ( 9.323 5.383 -1.930) 10.937 2.280 ( -0.690 -0.398 -1.204) 1.444 3.562 ( -2.956 -1.706 0.824) 3.511 3.720 ( 3.434 1.982 0.353) 3.981 3.977 ( -0.551 -0.318 0.669) 0.923 4.152 ( 1.147 0.662 0.619) 1.462 4.892 ( 2.514 1.451 -2.341) 3.729 ======================= Grid point 492 (169/344) ======================= q-point: ( 0.53 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 6.455 3.727 -2.012) 7.720 1.462 ( 3.622 2.091 0.438) 4.206 2.265 ( -0.165 -0.095 -1.413) 1.426 2.366 ( 6.025 3.479 -1.239) 7.067 3.401 ( -8.617 -4.975 0.310) 9.955 3.785 ( 2.218 1.281 0.367) 2.587 4.056 ( 4.983 2.877 -0.446) 5.772 4.189 ( 1.433 0.827 0.988) 1.927 4.923 ( 0.935 0.540 -0.403) 1.153 ======================= Grid point 493 (170/344) ======================= q-point: ( 0.60 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 3.394 1.959 -1.479) 4.189 1.515 ( 0.984 0.568 0.388) 1.201 2.262 ( 0.293 0.169 -1.515) 1.553 2.466 ( 3.091 1.785 0.111) 3.571 3.241 ( -4.795 -2.769 -1.709) 5.795 3.820 ( 0.746 0.431 0.401) 0.951 4.143 ( 2.346 1.355 -0.355) 2.732 4.211 ( 0.130 0.075 0.846) 0.859 4.941 ( 0.802 0.463 0.976) 1.346 ======================= Grid point 494 (171/344) ======================= q-point: (-0.33 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -1.433 -0.827 -0.725) 1.806 1.510 ( -1.484 -0.857 0.198) 1.725 2.266 ( 0.503 0.291 -1.347) 1.467 2.498 ( -0.641 -0.370 1.224) 1.431 3.196 ( 1.798 1.038 -3.291) 3.891 3.821 ( -0.795 -0.459 0.435) 1.016 4.140 ( -2.387 -1.378 -0.392) 2.784 4.209 ( -0.493 -0.285 0.764) 0.953 4.970 ( 1.242 0.717 1.936) 2.409 ======================= Grid point 495 (172/344) ======================= q-point: (-0.27 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -6.003 -3.466 -0.507) 6.950 1.448 ( -4.091 -2.362 -0.118) 4.725 2.276 ( 0.709 0.409 -1.003) 1.295 2.441 ( -4.932 -2.848 1.361) 5.856 3.292 ( 7.229 4.174 -3.450) 9.032 3.787 ( -2.300 -1.328 0.455) 2.694 4.051 ( -5.012 -2.894 -0.629) 5.822 4.188 ( -1.520 -0.878 0.964) 2.003 5.006 ( 1.191 0.688 2.453) 2.812 ======================= Grid point 496 (173/344) ======================= q-point: (-0.20 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -8.813 -5.088 -0.720) 10.201 1.324 ( -6.914 -3.992 -0.360) 7.992 2.283 ( -9.624 -5.556 1.022) 11.160 2.291 ( 0.962 0.556 -0.743) 1.337 3.443 ( 5.096 2.942 -3.057) 6.632 3.722 ( -3.616 -2.088 0.441) 4.199 3.942 ( -2.866 -1.655 -0.830) 3.412 4.162 ( -0.763 -0.441 0.972) 1.312 5.036 ( 0.585 0.337 2.701) 2.784 ======================= Grid point 497 (174/344) ======================= q-point: (-0.13 0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -10.098 -5.830 -0.631) 11.677 1.137 ( -9.578 -5.530 -0.333) 11.065 2.013 ( -14.737 -8.508 0.715) 17.032 2.311 ( 0.950 0.548 -0.693) 1.297 3.385 ( -9.424 -5.441 -2.323) 11.127 3.632 ( -4.454 -2.572 0.359) 5.156 4.003 ( 7.640 4.411 -1.872) 9.019 4.178 ( 2.577 1.488 0.596) 3.035 5.050 ( -0.162 -0.093 2.656) 2.663 ======================= Grid point 502 (175/344) ======================= q-point: ( 0.20 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 0.000 13.256 3.728) 13.770 0.393 ( 0.000 2.310 11.340) 11.573 0.651 ( 0.000 26.177 3.351) 26.391 2.314 ( -0.000 0.313 -0.665) 0.735 2.420 ( 0.000 10.827 -0.254) 10.830 3.385 ( 0.000 1.899 0.183) 1.907 3.890 ( -0.000 30.316 -19.362) 35.972 4.238 ( -0.000 0.603 -2.009) 2.098 5.264 ( 0.000 -9.948 2.620) 10.288 ======================= Grid point 503 (176/344) ======================= q-point: ( 0.27 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 2.500 3.218 8.915) 9.802 0.608 ( 9.203 12.688 2.731) 15.910 1.017 ( 11.715 22.469 1.363) 25.376 2.364 ( 1.443 3.915 -1.426) 4.410 2.602 ( 10.161 8.527 0.233) 13.267 3.442 ( 2.889 3.749 0.452) 4.755 4.101 ( 3.829 5.491 -9.982) 12.018 4.297 ( 6.707 8.334 -7.575) 13.108 5.079 ( -10.683 -8.962 2.301) 14.133 ======================= Grid point 504 (177/344) ======================= q-point: ( 0.33 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 5.371 4.204 4.926) 8.414 0.893 ( 8.422 13.040 1.892) 15.638 1.435 ( 14.729 15.735 0.001) 21.553 2.399 ( -3.425 7.823 -1.385) 8.651 2.888 ( 17.044 0.766 -0.076) 17.062 3.550 ( 3.163 7.368 0.604) 8.042 4.108 ( -0.248 -0.562 -3.153) 3.212 4.482 ( 8.102 1.182 -3.876) 9.059 4.794 ( -13.634 -3.769 -1.851) 14.266 ======================= Grid point 505 (178/344) ======================= q-point: ( 0.40 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 6.685 4.323 1.444) 8.091 1.148 ( 6.029 13.003 1.141) 14.378 1.798 ( 13.549 10.023 -1.147) 16.893 2.396 ( -5.564 8.439 -1.224) 10.183 3.158 ( 17.375 -5.777 -0.316) 18.313 3.689 ( 2.687 10.401 0.350) 10.748 4.092 ( -0.163 -0.172 -1.108) 1.133 4.379 ( -13.138 -8.031 4.686) 16.095 4.728 ( 5.044 3.867 -7.244) 9.637 ======================= Grid point 506 (179/344) ======================= q-point: ( 0.47 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 7.205 4.209 -0.917) 8.395 1.352 ( 3.272 12.183 0.584) 12.628 2.072 ( 10.627 5.507 -1.729) 12.094 2.376 ( -5.724 8.391 -1.124) 10.219 3.335 ( 12.524 -10.835 0.083) 16.561 3.837 ( 2.155 11.009 -0.105) 11.219 4.048 ( -7.716 -1.540 1.199) 7.959 4.160 ( -3.585 -0.363 1.199) 3.797 4.822 ( 5.137 0.124 -3.005) 5.953 ======================= Grid point 507 (180/344) ======================= q-point: ( 0.53 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 7.118 3.880 -1.965) 8.342 1.496 ( 0.443 10.746 0.355) 10.761 2.240 ( 5.271 1.479 -1.453) 5.664 2.381 ( -2.518 9.611 -1.128) 9.999 3.345 ( 2.696 -13.311 0.305) 13.584 3.905 ( -7.444 8.635 0.427) 11.409 3.991 ( 5.000 2.080 -0.364) 5.428 4.175 ( 1.437 1.233 0.951) 2.119 4.878 ( 3.416 -1.699 -0.699) 3.878 ======================= Grid point 508 (181/344) ======================= q-point: ( 0.60 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 5.472 2.694 -1.862) 6.378 1.578 ( -2.262 9.063 0.364) 9.348 2.281 ( -0.192 2.020 -1.267) 2.393 2.463 ( 1.116 7.531 -0.474) 7.628 3.220 ( -1.689 -10.716 -0.931) 10.889 3.893 ( -3.635 6.924 0.085) 7.821 4.089 ( 4.331 0.548 -0.453) 4.390 4.210 ( 0.707 0.917 0.996) 1.527 4.908 ( 2.575 -2.147 0.714) 3.428 ======================= Grid point 509 (182/344) ======================= q-point: (-0.33 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 1.533 0.249 -1.238) 1.986 1.601 ( -4.731 7.547 0.325) 8.913 2.292 ( -0.847 3.112 -1.201) 3.441 2.527 ( -1.071 4.431 0.480) 4.583 3.121 ( 1.657 -6.540 -2.436) 7.173 3.896 ( -3.699 5.807 0.009) 6.885 4.131 ( 1.527 -2.228 -0.340) 2.723 4.219 ( -0.708 0.336 0.819) 1.133 4.935 ( 2.725 -2.044 1.619) 3.772 ======================= Grid point 510 (183/344) ======================= q-point: (-0.27 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( -3.481 -2.626 -0.876) 4.448 1.568 ( -7.278 6.244 0.095) 9.590 2.307 ( -0.994 3.889 -0.864) 4.106 2.506 ( -4.556 0.781 0.632) 4.665 3.144 ( 7.369 -3.320 -2.671) 8.513 3.879 ( -4.361 5.072 -0.101) 6.689 4.094 ( -2.833 -2.530 -0.390) 3.818 4.202 ( -1.237 -0.914 0.873) 1.768 4.970 ( 2.975 -2.222 2.011) 4.223 ======================= Grid point 511 (184/344) ======================= q-point: (-0.20 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -7.341 -4.439 -0.940) 8.630 1.475 ( -10.116 4.781 -0.170) 11.190 2.316 ( -2.149 0.957 -0.033) 2.353 2.408 ( -7.293 2.033 -0.201) 7.574 3.248 ( 9.638 -6.036 -1.907) 11.531 3.861 ( -4.029 7.164 -0.386) 8.228 3.993 ( -6.020 -1.996 -0.443) 6.358 4.172 ( -1.098 -1.264 0.977) 1.938 5.002 ( 2.785 -2.806 1.971) 4.418 ======================= Grid point 512 (185/344) ======================= q-point: (-0.13 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -9.492 -4.829 -0.824) 10.681 1.319 ( -12.885 3.129 -0.188) 13.261 2.159 ( -11.019 -7.135 0.334) 13.131 2.388 ( -3.775 9.454 -0.770) 10.209 3.271 ( 4.026 -14.047 -1.238) 14.665 3.830 ( -11.181 5.209 -0.110) 12.336 3.945 ( 4.071 5.067 -1.138) 6.599 4.161 ( 0.697 -0.092 0.834) 1.091 5.020 ( 2.238 -3.545 1.490) 4.450 ======================= Grid point 518 (186/344) ======================= q-point: ( 0.27 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 0.000 4.273 8.108) 9.165 0.656 ( 0.000 13.938 2.384) 14.141 1.176 ( 0.000 25.436 0.806) 25.449 2.310 ( -0.000 -0.174 -1.007) 1.022 2.703 ( 0.000 17.454 -0.253) 17.456 3.447 ( 0.000 4.116 0.401) 4.135 4.088 ( -0.000 3.136 -7.075) 7.738 4.295 ( -0.000 6.080 -4.999) 7.872 5.091 ( -0.000 -7.853 -0.315) 7.859 ======================= Grid point 519 (187/344) ======================= q-point: ( 0.33 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 1.757 5.293 5.291) 7.687 0.880 ( 8.628 13.149 1.898) 15.841 1.454 ( 4.827 21.388 -0.138) 21.926 2.397 ( 9.039 0.532 -1.544) 9.185 2.829 ( -3.400 13.845 0.098) 14.257 3.547 ( 5.222 6.447 0.590) 8.317 4.087 ( 0.574 -0.567 -3.383) 3.478 4.360 ( 4.868 -0.276 -2.087) 5.304 4.949 ( -8.566 -3.164 -2.904) 9.582 ======================= Grid point 520 (188/344) ======================= q-point: ( 0.40 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 3.886 5.366 2.154) 6.967 1.170 ( 8.858 13.643 1.277) 16.316 1.730 ( 7.092 14.766 -1.125) 16.420 2.547 ( 3.387 6.653 -1.893) 7.701 2.894 ( 3.744 1.671 0.460) 4.126 3.717 ( 5.036 8.529 0.558) 9.921 4.081 ( 0.602 -0.436 -1.396) 1.581 4.393 ( 2.488 -8.882 3.213) 9.768 4.779 ( -8.129 4.096 -6.163) 10.992 ======================= Grid point 521 (189/344) ======================= q-point: ( 0.47 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 5.346 5.084 -0.305) 7.384 1.432 ( 5.065 14.804 0.692) 15.662 1.965 ( 8.062 8.156 -1.704) 11.594 2.595 ( -6.986 11.947 -1.305) 13.901 3.014 ( 12.964 -7.955 0.367) 15.214 3.860 ( 3.154 5.780 0.281) 6.590 4.089 ( 0.360 0.315 -0.214) 0.524 4.288 ( -6.616 -3.511 3.256) 8.167 4.744 ( 1.314 1.975 -4.508) 5.094 ======================= Grid point 522 (190/344) ======================= q-point: ( 0.53 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 6.204 4.772 -1.629) 7.995 1.625 ( 0.524 14.903 0.282) 14.915 2.145 ( 7.256 3.243 -1.479) 8.084 2.577 ( -7.450 12.046 -0.771) 14.185 3.125 ( 9.228 -10.154 0.312) 13.724 3.929 ( 2.318 -0.811 -0.002) 2.456 4.078 ( -2.728 2.304 0.386) 3.592 4.217 ( -3.652 5.908 1.066) 7.027 4.783 ( 4.178 -2.308 -1.490) 5.001 ======================= Grid point 523 (191/344) ======================= q-point: ( 0.60 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 5.926 3.943 -1.874) 7.361 1.741 ( -3.086 13.443 0.169) 13.794 2.255 ( 4.052 0.644 -0.765) 4.174 2.595 ( -4.202 12.404 -0.628) 13.111 3.114 ( 1.614 -9.964 -0.205) 10.096 3.956 ( 2.728 -0.717 -0.465) 2.859 4.070 ( -1.525 2.317 0.111) 2.776 4.240 ( -1.665 5.680 0.664) 5.956 4.822 ( 4.157 -3.744 0.235) 5.599 ======================= Grid point 524 (192/344) ======================= q-point: ( 0.67 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 3.471 1.986 -1.505) 4.272 1.789 ( -5.582 11.543 0.231) 12.824 2.302 ( 1.709 0.452 -0.325) 1.797 2.650 ( -3.969 11.306 -0.432) 11.990 3.027 ( 0.108 -7.591 -1.186) 7.684 3.998 ( 0.073 3.179 -0.428) 3.208 4.061 ( 1.253 -2.990 -0.359) 3.262 4.260 ( -2.088 3.977 0.705) 4.547 4.854 ( 3.891 -3.926 1.161) 5.648 ======================= Grid point 525 (193/344) ======================= q-point: (-0.27 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -1.077 -0.795 -1.156) 1.768 1.783 ( -7.730 10.265 0.180) 12.852 2.330 ( 1.108 0.712 -0.022) 1.317 2.642 ( -7.074 6.599 -0.481) 9.686 3.006 ( 4.008 -2.786 -1.522) 5.113 3.985 ( -3.531 1.460 -0.484) 3.851 4.071 ( 2.521 -2.484 -0.328) 3.554 4.249 ( -3.384 2.905 0.656) 4.507 4.885 ( 3.882 -4.197 1.479) 5.905 ======================= Grid point 526 (194/344) ======================= q-point: (-0.20 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -5.540 -2.797 -1.139) 6.310 1.725 ( -10.587 9.046 -0.006) 13.926 2.339 ( -0.648 -1.588 0.240) 1.732 2.575 ( -6.829 6.868 -0.705) 9.711 3.061 ( 5.386 -3.552 -1.101) 6.545 3.935 ( -1.999 -0.651 -0.683) 2.210 4.073 ( -1.317 0.677 0.072) 1.482 4.212 ( -4.226 2.572 0.551) 4.978 4.912 ( 3.859 -4.785 1.234) 6.270 ======================= Grid point 527 (195/344) ======================= q-point: (-0.13 0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -8.376 -3.012 -1.089) 8.968 1.599 ( -13.662 6.880 -0.028) 15.297 2.244 ( -6.477 -5.534 -0.234) 8.523 2.575 ( -4.572 12.569 -0.479) 13.383 3.071 ( 3.653 -10.711 -0.567) 11.331 3.912 ( 0.062 -0.992 -0.564) 1.143 4.047 ( -4.265 5.082 0.054) 6.635 4.173 ( -2.663 1.906 0.685) 3.346 4.929 ( 3.523 -5.198 0.395) 6.291 ======================= Grid point 534 (196/344) ======================= q-point: ( 0.33 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.000 6.199 3.939) 7.344 0.928 ( 0.000 12.455 1.645) 12.563 1.632 ( 0.000 21.241 -0.687) 21.252 2.293 ( -0.000 -0.754 -1.100) 1.334 3.052 ( 0.000 17.602 -0.077) 17.602 3.544 ( 0.000 5.311 0.474) 5.332 4.061 ( -0.000 -1.524 -2.031) 2.539 4.297 ( 0.000 -4.427 0.471) 4.452 4.988 ( -0.000 -0.563 -4.671) 4.705 ======================= Grid point 535 (197/344) ======================= q-point: ( 0.40 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 0.895 6.581 1.802) 6.882 1.131 ( 8.910 11.395 1.250) 14.519 1.829 ( 0.918 17.527 -1.397) 17.606 2.379 ( 10.777 -1.082 -1.216) 10.899 3.094 ( -10.986 12.300 0.253) 16.494 3.689 ( 7.724 7.557 0.438) 10.814 4.048 ( 1.445 -2.413 -0.363) 2.837 4.264 ( 2.383 -7.532 1.844) 8.113 4.924 ( -6.067 2.786 -5.260) 8.499 ======================= Grid point 536 (198/344) ======================= q-point: ( 0.47 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 2.475 6.472 -0.127) 6.930 1.422 ( 11.208 11.244 0.816) 15.897 1.985 ( 1.042 12.404 -1.933) 12.597 2.588 ( 14.427 -0.507 -1.310) 14.495 2.989 ( -11.258 6.374 0.840) 12.964 3.863 ( 3.245 5.528 0.384) 6.421 4.068 ( 2.773 -0.834 0.318) 2.913 4.249 ( 3.604 -6.449 2.430) 7.777 4.824 ( -7.084 3.964 -4.596) 9.329 ======================= Grid point 537 (199/344) ======================= q-point: ( 0.53 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 4.006 6.124 -1.279) 7.429 1.705 ( 7.868 12.257 0.524) 14.575 2.095 ( 2.105 6.753 -1.912) 7.327 2.796 ( 3.570 7.067 -1.639) 8.085 2.888 ( 0.254 -3.434 1.742) 3.859 3.902 ( -0.083 -0.845 0.289) 0.897 4.097 ( 0.257 0.245 0.256) 0.438 4.296 ( 3.113 1.690 1.914) 4.027 4.747 ( -3.261 1.207 -2.935) 4.550 ======================= Grid point 538 (200/344) ======================= q-point: ( 0.60 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 4.847 5.360 -1.580) 7.397 1.904 ( 0.752 12.834 0.221) 12.858 2.182 ( 4.116 1.711 -1.104) 4.592 2.791 ( -5.764 8.751 0.297) 10.483 2.974 ( 6.691 -4.253 -0.160) 7.930 3.889 ( 1.414 -2.471 -0.354) 2.869 4.092 ( -0.525 -0.731 0.423) 0.994 4.358 ( -1.659 6.583 0.724) 6.828 4.723 ( 2.021 -2.688 -0.877) 3.476 ======================= Grid point 539 (201/344) ======================= q-point: ( 0.67 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 4.036 3.730 -1.379) 5.666 1.985 ( -4.130 10.781 0.015) 11.545 2.252 ( 3.587 -0.523 -0.137) 3.628 2.825 ( -2.111 10.734 -0.064) 10.940 2.976 ( -1.271 -3.470 -0.432) 3.721 3.914 ( 4.752 -2.964 -0.682) 5.642 4.067 ( -1.183 -1.604 0.150) 1.999 4.374 ( -4.003 6.817 0.203) 7.908 4.745 ( 4.240 -4.285 0.517) 6.050 ======================= Grid point 540 (202/344) ======================= q-point: (-0.27 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 0.876 1.303 -1.141) 1.940 1.996 ( -5.665 8.961 0.062) 10.601 2.294 ( 2.514 -1.104 0.201) 2.753 2.835 ( -8.363 4.784 -0.639) 9.656 2.956 ( 1.977 3.522 -0.337) 4.053 3.956 ( 3.807 -5.371 -0.655) 6.616 4.036 ( -0.414 -0.076 -0.140) 0.444 4.365 ( -4.449 5.930 0.222) 7.416 4.776 ( 4.226 -4.796 0.943) 6.461 ======================= Grid point 541 (203/344) ======================= q-point: (-0.20 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -3.494 -0.700 -1.146) 3.743 1.970 ( -7.628 8.162 0.063) 11.172 2.314 ( 1.201 -2.260 0.071) 2.560 2.730 ( -6.142 2.578 -0.075) 6.662 3.018 ( -0.245 3.921 -0.728) 3.996 3.925 ( -0.053 -4.393 -0.682) 4.446 4.056 ( 1.842 -0.336 0.119) 1.876 4.342 ( -4.998 5.492 0.271) 7.431 4.799 ( 3.960 -5.108 0.629) 6.494 ======================= Grid point 542 (204/344) ======================= q-point: (-0.13 0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -6.843 -0.971 -1.244) 7.023 1.880 ( -11.584 5.616 0.142) 12.874 2.272 ( -2.661 -3.803 -0.767) 4.704 2.719 ( -0.219 6.308 0.868) 6.371 2.993 ( -3.515 -2.612 -0.919) 4.475 3.895 ( 0.386 -1.358 -0.574) 1.524 4.076 ( 0.855 -0.471 0.495) 1.095 4.301 ( -5.845 4.326 0.544) 7.292 4.817 ( 3.781 -4.449 -0.399) 5.852 ======================= Grid point 550 (205/344) ======================= q-point: ( 0.40 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 0.000 7.209 0.705) 7.244 1.157 ( 0.000 10.185 1.080) 10.242 1.985 ( -0.000 16.014 -1.820) 16.118 2.267 ( -0.000 -1.188 -0.927) 1.507 3.347 ( 0.000 11.347 0.548) 11.360 3.650 ( 0.000 5.175 0.296) 5.183 3.995 ( 0.000 -5.400 1.530) 5.613 4.199 ( 0.000 -3.477 0.555) 3.521 4.984 ( -0.000 2.745 -4.839) 5.563 ======================= Grid point 551 (206/344) ======================= q-point: ( 0.47 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 0.298 7.449 -0.454) 7.469 1.336 ( 9.129 8.953 0.800) 12.811 2.109 ( -1.108 12.575 -2.161) 12.807 2.347 ( 10.556 -1.229 -0.754) 10.654 3.271 ( -13.296 4.459 1.071) 14.065 3.835 ( 9.567 6.875 0.150) 11.782 3.964 ( 2.522 -5.950 2.014) 6.769 4.184 ( 0.239 -0.695 0.180) 0.757 4.952 ( -4.892 2.881 -3.989) 6.939 ======================= Grid point 552 (207/344) ======================= q-point: ( 0.53 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 1.485 7.245 -1.119) 7.480 1.613 ( 12.841 7.937 0.534) 15.105 2.178 ( -1.965 8.666 -2.174) 9.148 2.557 ( 14.845 -1.068 -0.281) 14.886 3.087 ( -11.536 1.853 1.191) 11.745 3.916 ( -1.553 0.121 0.626) 1.678 4.061 ( 6.592 0.391 0.527) 6.625 4.210 ( 4.287 0.663 0.804) 4.412 4.862 ( -7.139 2.559 -2.950) 8.137 ======================= Grid point 553 (208/344) ======================= q-point: ( 0.60 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 2.805 6.433 -1.169) 7.115 1.895 ( 11.154 6.801 0.464) 13.072 2.202 ( -2.233 5.430 -1.772) 6.133 2.778 ( 11.168 -1.790 0.924) 11.348 2.963 ( -5.267 3.523 0.134) 6.338 3.881 ( -2.266 -0.410 -0.011) 2.302 4.095 ( -0.465 -0.815 0.254) 0.972 4.344 ( 7.450 1.646 1.088) 7.706 4.756 ( -6.316 1.563 -1.916) 6.783 ======================= Grid point 554 (209/344) ======================= q-point: ( 0.67 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 3.277 4.840 -0.895) 5.913 2.092 ( 4.123 5.573 0.438) 6.946 2.205 ( -0.469 1.793 -1.003) 2.107 2.874 ( 2.677 1.923 1.617) 3.671 2.994 ( 1.470 3.521 -1.065) 3.961 3.845 ( -0.407 -1.329 -0.420) 1.452 4.067 ( -1.060 -1.869 0.218) 2.159 4.459 ( 2.692 3.152 0.661) 4.198 4.680 ( -2.179 -0.944 -0.761) 2.494 ======================= Grid point 555 (210/344) ======================= q-point: ( 0.73 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 1.978 2.664 -0.689) 3.389 2.139 ( -3.294 5.155 -0.058) 6.118 2.234 ( 3.148 -1.356 0.047) 3.427 2.956 ( -0.527 2.864 0.662) 2.987 3.002 ( -1.587 4.866 -0.650) 5.159 3.846 ( 2.814 -2.955 -0.546) 4.116 4.034 ( -0.588 -1.557 0.044) 1.665 4.494 ( -3.313 5.379 0.027) 6.318 4.666 ( 3.200 -4.232 0.326) 5.315 ======================= Grid point 556 (211/344) ======================= q-point: (-0.20 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -1.197 0.833 -0.774) 1.651 2.123 ( -3.780 4.006 0.164) 5.511 2.264 ( 2.159 -1.867 -0.195) 2.861 2.864 ( -8.075 0.933 0.878) 8.176 3.073 ( 0.499 4.375 -0.819) 4.479 3.861 ( 2.322 -2.813 -0.614) 3.699 4.028 ( 1.069 -0.396 0.057) 1.141 4.472 ( -4.627 4.213 0.217) 6.261 4.689 ( 3.986 -4.060 0.182) 5.692 ======================= Grid point 557 (212/344) ======================= q-point: (-0.13 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -4.661 0.484 -1.069) 4.807 2.068 ( -6.705 0.497 0.447) 6.739 2.264 ( -0.020 -1.234 -1.127) 1.672 2.774 ( -3.658 1.611 2.011) 4.475 3.061 ( -3.645 -0.463 -1.344) 3.912 3.874 ( 1.105 0.523 -0.625) 1.373 4.052 ( 1.583 -0.059 0.317) 1.616 4.419 ( -4.842 0.601 0.800) 4.945 4.723 ( 3.540 -1.415 -0.797) 3.895 ======================= Grid point 566 (213/344) ======================= q-point: ( 0.47 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -0.000 7.821 -0.894) 7.872 1.338 ( 0.000 7.724 0.745) 7.760 2.232 ( -0.000 11.172 -2.229) 11.392 2.235 ( -0.000 -1.540 -0.633) 1.665 3.432 ( 0.000 -4.680 2.437) 5.276 3.742 ( 0.000 4.124 0.040) 4.124 3.945 ( 0.000 1.677 1.044) 1.975 4.192 ( -0.000 1.619 -0.151) 1.626 5.004 ( -0.000 1.982 -3.379) 3.918 ======================= Grid point 567 (214/344) ======================= q-point: ( 0.53 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -0.068 7.645 -1.032) 7.715 1.489 ( 9.038 6.307 0.525) 11.033 2.253 ( 1.478 2.015 -1.477) 2.903 2.363 ( 6.958 5.399 -0.868) 8.850 3.261 ( -9.898 -6.126 2.211) 11.849 3.879 ( 8.163 -0.804 0.834) 8.245 3.984 ( 0.927 5.789 0.025) 5.863 4.206 ( -0.289 1.956 -0.002) 1.977 4.972 ( -4.295 1.588 -2.661) 5.296 ======================= Grid point 568 (215/344) ======================= q-point: ( 0.60 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 0.752 6.701 -0.737) 6.783 1.737 ( 12.973 4.547 0.295) 13.750 2.278 ( -0.997 3.036 -1.598) 3.573 2.572 ( 12.483 2.831 0.315) 12.803 3.065 ( -7.167 -4.562 1.466) 8.622 3.933 ( -1.203 1.864 0.487) 2.272 4.071 ( 2.808 -0.086 -0.056) 2.810 4.247 ( 4.141 2.036 0.338) 4.627 4.884 ( -6.687 1.575 -1.915) 7.132 ======================= Grid point 569 (216/344) ======================= q-point: ( 0.67 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 1.715 4.893 -0.238) 5.190 1.981 ( 11.127 2.157 0.227) 11.336 2.270 ( -2.514 2.502 -1.077) 3.707 2.804 ( 10.029 3.328 1.341) 10.652 2.965 ( -0.064 -2.864 -0.086) 2.866 3.902 ( -4.762 2.383 0.035) 5.325 4.066 ( -0.696 -2.133 0.161) 2.249 4.370 ( 7.467 0.505 0.423) 7.497 4.777 ( -6.961 1.505 -1.200) 7.222 ======================= Grid point 570 (217/344) ======================= q-point: ( 0.73 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 1.943 2.629 0.084) 3.270 2.137 ( 6.178 0.058 0.163) 6.181 2.238 ( -3.152 1.686 -0.395) 3.597 2.957 ( 4.135 3.787 0.969) 5.690 2.997 ( 4.315 -1.635 -0.646) 4.659 3.839 ( -3.581 0.589 0.091) 3.630 4.033 ( -0.978 -1.291 0.066) 1.621 4.491 ( 6.368 0.041 0.275) 6.375 4.675 ( -6.008 0.661 -0.538) 6.068 ======================= Grid point 571 (218/344) ======================= q-point: (-0.20 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 0.780 0.860 0.002) 1.161 2.195 ( -1.575 -1.218 -0.014) 1.991 2.211 ( 1.691 1.362 0.013) 2.171 2.985 ( -2.698 -2.078 0.009) 3.406 3.054 ( 2.343 1.662 -0.012) 2.872 3.820 ( 0.735 0.831 0.005) 1.110 4.016 ( -0.086 -0.105 -0.002) 0.136 4.580 ( -3.163 -3.284 -0.018) 4.560 4.588 ( 2.868 2.976 0.017) 4.134 ======================= Grid point 572 (219/344) ======================= q-point: (-0.13 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -1.661 0.505 -0.440) 1.791 2.130 ( -3.503 -4.109 0.406) 5.415 2.250 ( 1.230 1.545 -0.672) 2.086 2.894 ( -6.609 1.003 1.882) 6.944 3.052 ( 0.136 -5.563 -1.496) 5.762 3.870 ( 1.942 3.932 -0.301) 4.396 4.029 ( 1.213 0.448 0.107) 1.297 4.479 ( -4.169 -4.340 0.500) 6.039 4.671 ( 3.228 3.004 -0.495) 4.437 ======================= Grid point 582 (220/344) ======================= q-point: ( 0.53 0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -0.000 7.199 -0.761) 7.239 1.466 ( 0.000 4.953 0.419) 4.971 2.203 ( -0.000 -1.344 -0.010) 1.344 2.397 ( -0.000 7.509 -1.840) 7.732 3.273 ( 0.000 -10.991 3.073) 11.412 3.808 ( -0.000 2.606 -0.171) 2.611 4.041 ( 0.000 5.910 0.156) 5.912 4.228 ( -0.000 1.631 -0.143) 1.637 5.012 ( -0.000 0.956 -2.302) 2.493 ======================= Grid point 583 (221/344) ======================= q-point: ( 0.60 0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -0.325 5.877 -0.212) 5.890 1.585 ( 8.764 3.188 0.136) 9.327 2.245 ( 4.859 -0.644 0.064) 4.902 2.479 ( 3.493 5.692 -1.006) 6.754 3.123 ( -5.984 -8.048 2.483) 10.331 3.890 ( 5.956 0.874 0.169) 6.022 4.082 ( -1.387 3.930 -0.069) 4.168 4.238 ( 0.151 1.099 -0.141) 1.118 4.980 ( -3.811 0.936 -1.829) 4.330 ======================= Grid point 584 (222/344) ======================= q-point: ( 0.67 0.53 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 0.195 3.667 0.443) 3.698 1.794 ( 12.494 1.262 -0.046) 12.558 2.301 ( 0.999 0.907 -0.315) 1.385 2.642 ( 10.845 2.794 0.088) 11.199 2.975 ( -4.620 -4.193 1.572) 6.434 3.984 ( 2.280 2.181 0.377) 3.178 4.055 ( -3.120 -1.080 -0.014) 3.301 4.276 ( 3.798 0.609 -0.205) 3.852 4.898 ( -6.142 1.099 -1.268) 6.367 ======================= Grid point 585 (223/344) ======================= q-point: (-0.27 -0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 1.068 1.081 0.880) 1.756 1.997 ( 10.421 -0.263 -0.076) 10.424 2.298 ( -2.166 1.204 -0.128) 2.482 2.837 ( 9.223 -4.199 -0.749) 10.162 2.935 ( 2.536 3.123 1.523) 4.302 3.944 ( -6.755 0.450 0.430) 6.783 4.033 ( 0.419 -0.311 0.099) 0.531 4.370 ( 6.925 -0.582 -0.193) 6.952 4.794 ( -6.853 0.893 -0.674) 6.944 ======================= Grid point 586 (224/344) ======================= q-point: (-0.20 -0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 1.659 -0.812 0.867) 2.040 2.126 ( 5.544 -1.104 -0.280) 5.660 2.260 ( -2.953 0.550 0.425) 3.034 2.877 ( 5.166 -6.100 -1.609) 8.154 3.062 ( 3.501 2.443 1.394) 4.491 3.854 ( -3.430 0.519 0.645) 3.529 4.029 ( -0.871 0.829 -0.095) 1.206 4.475 ( 6.033 -1.607 -0.356) 6.254 4.690 ( -5.862 1.033 0.016) 5.952 ======================= Grid point 598 (225/344) ======================= q-point: ( 0.60 0.60 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 0.000 3.989 0.444) 4.014 1.530 ( -0.000 1.467 -0.138) 1.473 2.190 ( 0.000 -0.153 1.048) 1.060 2.500 ( -0.000 3.985 -1.097) 4.134 3.114 ( 0.000 -6.367 2.851) 6.976 3.840 ( -0.000 0.875 -0.330) 0.935 4.134 ( 0.000 2.955 0.025) 2.955 4.241 ( -0.000 -0.052 -0.344) 0.348 5.015 ( -0.000 0.879 -1.629) 1.851 ======================= Grid point 599 (226/344) ======================= q-point: (-0.33 -0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -0.495 1.329 1.087) 1.787 1.612 ( 8.703 -0.313 -0.305) 8.714 2.249 ( 5.051 0.657 1.124) 5.216 2.545 ( 3.054 1.131 -0.488) 3.294 3.037 ( -4.726 -1.577 2.214) 5.452 3.898 ( 5.715 -0.197 -0.112) 5.719 4.124 ( -2.950 0.145 0.076) 2.954 4.242 ( 0.716 -0.331 -0.522) 0.946 4.988 ( -3.600 1.060 -1.284) 3.966 ======================= Grid point 600 (227/344) ======================= q-point: (-0.27 -0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 0.012 -1.495 1.479) 2.103 1.788 ( 12.592 -1.652 -0.253) 12.702 2.324 ( 1.112 1.291 0.510) 1.779 2.637 ( 8.860 -3.158 0.012) 9.406 2.973 ( -3.293 2.719 1.384) 4.489 3.978 ( 2.684 -2.512 0.155) 3.679 4.063 ( -3.348 1.250 0.324) 3.588 4.264 ( 3.773 -1.420 -0.672) 4.087 4.910 ( -6.108 0.888 -0.814) 6.225 ======================= Grid point 601 (228/344) ======================= q-point: (-0.20 -0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 1.336 -3.446 1.452) 3.971 1.971 ( 10.880 -2.537 -0.164) 11.173 2.312 ( -2.664 -0.365 0.446) 2.726 2.735 ( 6.027 -3.740 -0.875) 7.147 3.008 ( 3.504 1.771 1.200) 4.106 3.918 ( -3.868 -2.254 0.676) 4.528 4.058 ( -1.118 1.662 -0.166) 2.010 4.346 ( 7.170 -1.526 -0.493) 7.347 4.803 ( -6.772 0.504 -0.186) 6.793 ======================= Grid point 614 (229/344) ======================= q-point: (-0.33 -0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 0.000 -1.573 1.588) 2.235 1.521 ( -0.000 -2.069 -0.427) 2.113 2.210 ( 0.000 1.042 1.743) 2.031 2.524 ( -0.000 -1.235 -0.228) 1.256 3.097 ( 0.000 2.914 2.209) 3.656 3.837 ( -0.000 -0.921 -0.449) 1.025 4.134 ( -0.000 -3.047 0.021) 3.047 4.234 ( -0.000 -0.296 -0.632) 0.698 5.026 ( -0.000 1.299 -1.197) 1.766 ======================= Grid point 615 (230/344) ======================= q-point: (-0.27 -0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -0.478 -4.346 1.802) 4.729 1.572 ( 8.979 -3.476 -0.308) 9.633 2.281 ( 5.127 1.538 1.399) 5.533 2.511 ( 2.054 -4.132 0.186) 4.618 3.098 ( -5.403 5.704 1.500) 7.998 3.880 ( 5.705 -1.358 -0.183) 5.867 4.087 ( -0.757 -3.852 0.216) 3.932 4.221 ( -0.207 -1.353 -0.848) 1.610 5.003 ( -3.764 1.215 -0.968) 4.072 ======================= Grid point 616 (231/344) ======================= q-point: (-0.20 -0.33 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 0.447 -6.158 1.662) 6.394 1.726 ( 13.105 -4.737 -0.129) 13.936 2.337 ( -0.880 -1.359 0.530) 1.704 2.569 ( 9.578 -2.517 0.401) 9.911 3.050 ( -5.461 3.208 0.810) 6.385 3.929 ( 0.263 -2.138 0.429) 2.196 4.073 ( 1.608 -0.612 -0.009) 1.721 4.219 ( 3.945 -2.408 -0.768) 4.686 4.921 ( -6.431 0.670 -0.521) 6.487 ======================= Grid point 630 (232/344) ======================= q-point: (-0.27 -0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 0.000 -6.842 1.815) 7.079 1.449 ( -0.000 -5.076 -0.184) 5.079 2.247 ( 0.000 1.342 1.585) 2.077 2.453 ( -0.000 -6.012 0.223) 6.017 3.236 ( 0.000 9.025 1.662) 9.177 3.798 ( -0.000 -2.673 -0.523) 2.724 4.041 ( -0.000 -6.050 0.314) 6.058 4.210 ( -0.000 -1.610 -0.954) 1.872 5.045 ( -0.000 1.323 -1.068) 1.700 ======================= Grid point 631 (233/344) ======================= q-point: (-0.20 -0.27 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -0.130 -8.468 1.556) 8.611 1.475 ( 9.209 -6.476 -0.020) 11.258 2.312 ( 2.892 -0.595 0.781) 3.054 2.404 ( 4.535 -5.996 0.540) 7.537 3.232 ( -9.468 5.683 1.142) 11.102 3.859 ( 7.624 -0.099 0.036) 7.624 3.989 ( 1.565 -6.216 0.362) 6.420 4.183 ( -0.637 -1.620 -0.997) 2.006 5.017 ( -4.079 0.888 -0.976) 4.287 ======================= Grid point 646 (234/344) ======================= q-point: (-0.20 -0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 0.000 -10.054 1.240) 10.130 1.322 ( -0.000 -8.056 0.130) 8.057 2.282 ( 0.000 1.269 1.099) 1.679 2.289 ( -0.000 -11.140 -0.129) 11.141 3.416 ( 0.000 5.942 2.058) 6.288 3.727 ( -0.000 -4.210 -0.519) 4.242 3.935 ( 0.000 -3.471 0.591) 3.521 4.172 ( -0.000 -1.007 -0.975) 1.402 5.057 ( -0.000 0.742 -1.408) 1.592 ======================= Grid point 727 (235/344) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( 0.000 -0.000 6.542) 6.542 0.235 ( 0.000 -0.000 6.542) 6.542 0.466 ( 0.000 -0.000 13.010) 13.010 2.307 ( -0.000 0.000 -0.593) 0.593 2.307 ( -0.000 0.000 -0.593) 0.593 3.372 ( 0.000 -0.000 0.243) 0.243 3.372 ( 0.000 -0.000 0.243) 0.243 4.234 ( -0.000 0.000 -1.909) 1.909 5.388 ( 0.000 -0.000 0.436) 0.436 ======================= Grid point 728 (236/344) ======================= q-point: ( 0.27 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 11.125 6.423 3.979) 13.448 0.464 ( 3.356 1.938 9.715) 10.460 0.660 ( 19.992 11.542 4.011) 23.431 2.307 ( 0.276 0.159 -0.746) 0.812 2.461 ( 12.606 7.278 -0.994) 14.590 3.400 ( 1.988 1.148 0.358) 2.323 3.765 ( 24.784 14.309 -13.760) 31.754 4.225 ( 0.347 0.200 -1.948) 1.989 5.257 ( -11.010 -6.357 2.332) 12.925 ======================= Grid point 729 (237/344) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 3.946 2.278 7.258) 8.570 0.700 ( 11.807 6.817 2.440) 13.850 1.155 ( 21.350 12.327 0.978) 24.673 2.311 ( 0.226 0.131 -0.992) 1.026 2.794 ( 16.274 9.396 -0.931) 18.814 3.460 ( 3.220 1.859 0.444) 3.744 4.077 ( 4.530 2.616 -7.276) 8.961 4.331 ( 12.362 7.137 -7.331) 16.046 4.956 ( -15.996 -9.235 2.972) 18.708 ======================= Grid point 730 (238/344) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 5.806 3.352 3.263) 7.456 0.960 ( 10.641 6.143 1.464) 12.374 1.595 ( 17.632 10.180 -0.357) 20.363 2.306 ( -0.308 -0.178 -1.157) 1.210 3.148 ( 15.162 8.754 -1.179) 17.547 3.544 ( 3.987 2.302 0.475) 4.628 4.088 ( 0.055 0.032 -2.238) 2.239 4.560 ( -5.220 -3.013 4.676) 7.628 4.613 ( -1.072 -0.619 -8.082) 8.176 ======================= Grid point 731 (239/344) ======================= q-point: ( 0.47 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 6.625 3.825 0.155) 7.652 1.182 ( 8.716 5.032 0.747) 10.092 1.938 ( 13.203 7.623 -1.218) 15.294 2.289 ( -0.796 -0.459 -1.231) 1.536 3.444 ( 10.957 6.326 -1.283) 12.717 3.637 ( 4.076 2.353 0.477) 4.730 4.081 ( -1.223 -0.706 -0.236) 1.432 4.235 ( -12.520 -7.229 2.262) 14.633 4.772 ( 6.728 3.885 -3.258) 8.425 ======================= Grid point 732 (240/344) ======================= q-point: ( 0.53 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 7.062 4.077 -1.605) 8.311 1.353 ( 6.322 3.650 0.383) 7.310 2.184 ( 9.365 5.407 -1.225) 10.882 2.266 ( -0.762 -0.440 -1.374) 1.632 3.562 ( -2.265 -1.307 -0.722) 2.713 3.724 ( 3.415 1.972 0.481) 3.972 3.982 ( -1.526 -0.881 0.360) 1.798 4.160 ( 1.333 0.770 0.797) 1.733 4.876 ( 3.280 1.894 -0.690) 3.850 ======================= Grid point 733 (241/344) ======================= q-point: ( 0.60 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 6.511 3.759 -2.021) 7.785 1.466 ( 3.645 2.104 0.369) 4.225 2.249 ( -0.246 -0.142 -1.665) 1.689 2.357 ( 6.411 3.702 -0.444) 7.416 3.396 ( -9.110 -5.260 -1.278) 10.597 3.790 ( 2.210 1.276 0.497) 2.599 4.051 ( 4.930 2.846 -0.419) 5.708 4.200 ( 1.447 0.836 1.050) 1.974 4.925 ( 1.398 0.807 0.759) 1.784 ======================= Grid point 734 (242/344) ======================= q-point: ( 0.67 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 3.733 2.155 -1.623) 4.606 1.519 ( 0.952 0.549 0.446) 1.186 2.244 ( 0.337 0.195 -1.892) 1.932 2.470 ( 3.570 2.061 0.587) 4.164 3.217 ( -5.441 -3.141 -2.827) 6.890 3.825 ( 0.741 0.428 0.518) 1.001 4.139 ( 2.412 1.393 -0.310) 2.803 4.220 ( 0.010 0.006 0.900) 0.901 4.955 ( 1.129 0.652 1.639) 2.094 ======================= Grid point 735 (243/344) ======================= q-point: (-0.27 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -1.181 -0.682 -1.226) 1.834 1.513 ( -1.627 -0.939 0.322) 1.906 2.250 ( 0.709 0.409 -1.785) 1.964 2.510 ( -0.488 -0.282 1.047) 1.189 3.160 ( 1.672 0.965 -3.505) 4.002 3.826 ( -0.801 -0.463 0.534) 1.068 4.137 ( -2.502 -1.445 -0.281) 2.903 4.218 ( -0.429 -0.248 0.835) 0.971 4.991 ( 1.426 0.823 2.005) 2.594 ======================= Grid point 736 (244/344) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -5.941 -3.430 -1.256) 6.975 1.448 ( -4.256 -2.457 0.027) 4.915 2.263 ( 0.949 0.548 -1.410) 1.786 2.451 ( -5.007 -2.891 0.598) 5.812 3.259 ( 7.428 4.288 -2.761) 9.010 3.793 ( -2.312 -1.335 0.537) 2.723 4.045 ( -5.119 -2.956 -0.531) 5.935 4.199 ( -1.464 -0.845 1.060) 1.996 5.029 ( 1.290 0.745 1.901) 2.415 ======================= Grid point 743 (245/344) ======================= q-point: ( 0.27 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 0.000 11.900 4.078) 12.579 0.505 ( 0.000 3.265 9.908) 10.432 0.687 ( 0.000 22.703 3.419) 22.959 2.306 ( -0.000 0.186 -0.764) 0.786 2.418 ( 0.000 10.977 -0.280) 10.981 3.388 ( 0.000 1.945 0.320) 1.971 3.736 ( -0.000 26.366 -10.777) 28.484 4.218 ( -0.000 0.221 -1.905) 1.918 5.283 ( 0.000 -9.556 1.308) 9.645 ======================= Grid point 744 (246/344) ======================= q-point: ( 0.33 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 1.422 1.916 8.239) 8.577 0.638 ( 8.722 11.981 2.917) 15.104 1.030 ( 11.360 21.582 1.084) 24.413 2.350 ( 1.468 3.558 -1.368) 4.085 2.602 ( 9.857 8.988 -0.262) 13.342 3.447 ( 2.976 3.843 0.471) 4.883 3.993 ( 7.135 11.794 -9.665) 16.835 4.246 ( 3.727 5.141 -3.149) 7.087 5.098 ( -10.100 -10.360 1.417) 14.538 ======================= Grid point 745 (247/344) ======================= q-point: ( 0.40 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 3.806 2.802 4.726) 6.683 0.912 ( 8.085 12.736 1.693) 15.180 1.435 ( 14.363 15.139 -0.082) 20.868 2.385 ( -3.175 7.526 -1.350) 8.279 2.883 ( 16.651 1.249 -0.830) 16.719 3.556 ( 3.094 7.442 0.520) 8.076 4.073 ( 0.973 0.759 -3.236) 3.463 4.439 ( 10.641 6.363 -3.964) 13.017 4.787 ( -15.432 -8.315 0.235) 17.531 ======================= Grid point 746 (248/344) ======================= q-point: ( 0.47 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 5.424 3.342 1.303) 6.502 1.158 ( 5.764 12.803 0.858) 14.067 1.787 ( 13.259 9.612 -0.897) 16.401 2.383 ( -5.457 8.394 -1.238) 10.088 3.151 ( 17.292 -5.239 -0.896) 18.091 3.692 ( 2.494 10.333 0.285) 10.634 4.081 ( 0.522 0.376 -1.057) 1.238 4.422 ( -15.112 -8.318 3.219) 17.548 4.663 ( 7.970 4.659 -4.627) 10.326 ======================= Grid point 747 (249/344) ======================= q-point: ( 0.53 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 6.469 3.712 -0.950) 7.519 1.357 ( 3.158 12.066 0.324) 12.477 2.058 ( 10.596 5.370 -1.045) 11.925 2.364 ( -5.766 8.502 -1.172) 10.339 3.332 ( 12.661 -10.340 -0.524) 16.355 3.836 ( 1.976 10.948 -0.056) 11.125 4.055 ( -6.789 -1.397 0.122) 6.932 4.173 ( -4.791 -0.546 1.053) 4.936 4.801 ( 6.258 0.378 -0.973) 6.344 ======================= Grid point 748 (250/344) ======================= q-point: ( 0.60 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 6.919 3.797 -1.831) 8.102 1.499 ( 0.497 10.698 0.180) 10.711 2.229 ( 5.228 1.541 -0.740) 5.500 2.370 ( -2.427 9.813 -1.048) 10.162 3.343 ( 2.385 -13.149 -0.703) 13.382 3.907 ( -7.440 8.598 -0.085) 11.370 3.988 ( 4.781 1.861 -0.242) 5.137 4.185 ( 1.559 1.253 0.901) 2.193 4.878 ( 3.989 -1.587 0.636) 4.340 ======================= Grid point 749 (251/344) ======================= q-point: ( 0.67 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 5.631 2.832 -1.744) 6.540 1.582 ( -2.168 9.024 0.312) 9.286 2.268 ( -0.625 2.492 -1.200) 2.836 2.461 ( 1.722 7.427 -0.044) 7.625 3.204 ( -2.505 -10.589 -1.935) 11.052 3.893 ( -3.426 6.599 -0.026) 7.435 4.085 ( 4.334 0.571 -0.315) 4.383 4.220 ( 0.690 0.844 0.917) 1.424 4.920 ( 2.942 -2.114 1.488) 3.916 ======================= Grid point 750 (252/344) ======================= q-point: (-0.27 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 1.741 0.393 -1.432) 2.288 1.604 ( -4.754 7.462 0.385) 8.856 2.278 ( -1.116 3.752 -1.441) 4.171 2.533 ( -0.617 4.074 0.604) 4.165 3.093 ( 1.084 -6.097 -2.855) 6.820 3.896 ( -3.495 5.427 0.066) 6.456 4.128 ( 1.568 -2.287 -0.265) 2.786 4.227 ( -0.744 0.332 0.830) 1.163 4.954 ( 2.941 -2.107 1.807) 4.044 ======================= Grid point 751 (253/344) ======================= q-point: (-0.20 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -3.421 -2.567 -1.451) 4.516 1.569 ( -7.410 6.135 0.215) 9.623 2.295 ( -1.098 4.656 -1.261) 4.947 2.511 ( -4.431 0.144 0.253) 4.441 3.118 ( 7.348 -2.536 -2.278) 8.100 3.879 ( -4.192 4.597 0.063) 6.221 4.090 ( -2.925 -2.510 -0.323) 3.868 4.212 ( -1.140 -0.920 0.937) 1.739 4.989 ( 3.066 -2.387 1.610) 4.206 ======================= Grid point 759 (254/344) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 0.000 2.283 7.518) 7.857 0.682 ( 0.000 13.340 2.584) 13.588 1.182 ( 0.000 24.700 0.317) 24.702 2.300 ( -0.000 -0.281 -0.960) 1.000 2.703 ( 0.000 17.435 0.087) 17.435 3.451 ( 0.000 4.160 0.489) 4.188 4.015 ( -0.000 7.774 -6.486) 10.124 4.257 ( -0.000 5.868 -2.537) 6.393 5.084 ( -0.000 -10.044 -0.839) 10.079 ======================= Grid point 760 (255/344) ======================= q-point: ( 0.40 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 0.984 3.423 4.898) 6.056 0.900 ( 8.421 12.732 1.903) 15.383 1.451 ( 4.692 20.765 -0.481) 21.294 2.381 ( 8.582 0.641 -1.417) 8.721 2.831 ( -3.273 13.844 0.223) 14.227 3.553 ( 5.297 6.442 0.563) 8.359 4.053 ( 1.124 1.251 -2.960) 3.404 4.344 ( 5.177 3.074 -0.962) 6.097 4.918 ( -8.601 -6.087 -2.947) 10.941 ======================= Grid point 761 (256/344) ======================= q-point: ( 0.47 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 2.927 4.007 1.968) 5.338 1.183 ( 8.586 13.423 1.095) 15.972 1.718 ( 6.981 14.240 -1.123) 15.898 2.528 ( 3.512 6.522 -1.623) 7.583 2.897 ( 3.474 2.253 0.235) 4.147 3.722 ( 4.953 8.475 0.470) 9.828 4.068 ( 0.939 0.395 -1.096) 1.496 4.431 ( 4.506 -8.097 3.957) 10.076 4.714 ( -9.347 3.862 -6.218) 11.872 ======================= Grid point 762 (257/344) ======================= q-point: ( 0.53 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 4.616 4.360 -0.288) 6.357 1.438 ( 4.816 14.740 0.435) 15.513 1.949 ( 8.181 7.825 -1.202) 11.384 2.582 ( -6.601 11.917 -1.139) 13.670 3.016 ( 12.565 -7.305 0.062) 14.535 3.864 ( 3.019 5.821 0.332) 6.566 4.087 ( 0.594 0.683 -0.264) 0.943 4.318 ( -8.059 -3.839 2.276) 9.212 4.704 ( 3.363 2.302 -2.948) 5.030 ======================= Grid point 763 (258/344) ======================= q-point: ( 0.60 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 5.858 4.583 -1.384) 7.565 1.627 ( 0.429 14.889 0.040) 14.895 2.133 ( 7.551 3.164 -0.623) 8.211 2.569 ( -7.484 12.354 -0.785) 14.465 3.125 ( 9.030 -9.929 -0.166) 13.422 3.930 ( 2.049 -0.967 0.023) 2.265 4.080 ( -2.785 2.606 -0.002) 3.814 4.225 ( -3.998 5.766 0.475) 7.032 4.775 ( 5.237 -2.428 -0.057) 5.773 ======================= Grid point 764 (259/344) ======================= q-point: ( 0.67 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 5.886 4.044 -1.545) 7.306 1.742 ( -2.988 13.416 0.017) 13.744 2.250 ( 4.118 0.761 -0.060) 4.188 2.588 ( -4.241 12.661 -0.670) 13.369 3.108 ( 1.113 -9.837 -0.831) 9.934 3.950 ( 2.647 -0.834 -0.551) 2.830 4.070 ( -1.789 2.506 0.038) 3.080 4.246 ( -1.396 5.395 0.418) 5.589 4.829 ( 4.665 -3.864 1.093) 6.156 ======================= Grid point 765 (260/344) ======================= q-point: ( 0.73 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 3.542 2.134 -1.384) 4.361 1.791 ( -5.474 11.477 0.197) 12.717 2.299 ( 1.464 0.835 -0.132) 1.691 2.646 ( -3.730 11.181 -0.317) 11.791 3.012 ( -0.504 -7.157 -1.648) 7.361 3.993 ( 0.325 3.086 -0.496) 3.142 4.058 ( 0.966 -3.014 -0.241) 3.174 4.267 ( -1.888 3.773 0.610) 4.263 4.868 ( 4.144 -4.106 1.457) 6.013 ======================= Grid point 766 (261/344) ======================= q-point: (-0.20 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -1.079 -0.707 -1.436) 1.930 1.786 ( -7.750 10.158 0.240) 12.779 2.328 ( 0.933 1.252 -0.306) 1.591 2.638 ( -7.045 6.174 -0.254) 9.372 2.989 ( 3.845 -2.024 -1.607) 4.633 3.980 ( -3.561 1.258 -0.331) 3.791 4.067 ( 2.664 -2.349 -0.357) 3.570 4.257 ( -3.276 2.670 0.730) 4.289 4.899 ( 3.954 -4.486 1.242) 6.107 ======================= Grid point 775 (262/344) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.000 4.288 3.609) 5.605 0.945 ( 0.000 12.051 1.695) 12.169 1.623 ( 0.000 20.684 -1.048) 20.711 2.283 ( -0.000 -0.754 -0.854) 1.139 3.054 ( 0.000 17.605 0.401) 17.610 3.548 ( 0.000 5.254 0.410) 5.270 4.043 ( -0.000 0.156 -1.360) 1.369 4.306 ( 0.000 -2.747 1.409) 3.087 4.935 ( -0.000 -1.831 -5.406) 5.708 ======================= Grid point 776 (263/344) ======================= q-point: ( 0.47 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 0.494 5.088 1.686) 5.383 1.144 ( 8.772 11.098 1.208) 14.198 1.813 ( 0.871 17.069 -1.567) 17.163 2.367 ( 10.541 -0.922 -0.914) 10.621 3.099 ( -10.928 12.445 0.544) 16.571 3.693 ( 7.764 7.423 0.338) 10.747 4.047 ( 1.207 -0.845 0.081) 1.476 4.288 ( 3.062 -8.152 2.707) 9.119 4.865 ( -6.042 3.264 -6.023) 9.135 ======================= Grid point 777 (264/344) ======================= q-point: ( 0.53 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 2.018 5.603 0.024) 5.955 1.430 ( 11.062 11.105 0.715) 15.691 1.965 ( 1.115 12.092 -1.751) 12.269 2.576 ( 14.054 -0.067 -0.975) 14.088 2.998 ( -10.998 6.528 0.817) 12.816 3.866 ( 3.353 5.529 0.317) 6.474 4.072 ( 2.139 -0.093 0.401) 2.179 4.276 ( 4.254 -7.852 2.714) 9.334 4.776 ( -6.669 5.085 -4.653) 9.591 ======================= Grid point 778 (265/344) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 3.705 5.854 -0.878) 6.983 1.709 ( 7.676 12.322 0.359) 14.522 2.078 ( 2.501 6.505 -1.317) 7.092 2.781 ( 3.826 6.939 -1.110) 8.001 2.903 ( -0.216 -2.697 1.156) 2.942 3.905 ( -0.316 -0.962 0.287) 1.052 4.099 ( 0.328 0.387 0.135) 0.525 4.314 ( 2.502 1.377 1.417) 3.188 4.720 ( -2.104 1.429 -2.134) 3.320 ======================= Grid point 779 (266/344) ======================= q-point: ( 0.67 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 4.704 5.452 -1.064) 7.279 1.905 ( 0.514 12.955 -0.031) 12.965 2.175 ( 4.738 1.542 -0.291) 4.991 2.792 ( -6.153 9.653 -0.123) 11.448 2.973 ( 6.574 -4.674 -0.168) 8.068 3.885 ( 1.154 -2.621 -0.258) 2.875 4.095 ( -0.525 -0.732 0.238) 0.932 4.362 ( -2.183 6.766 0.134) 7.111 4.719 ( 3.105 -2.988 0.050) 4.309 ======================= Grid point 780 (267/344) ======================= q-point: ( 0.73 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 3.947 3.924 -0.995) 5.654 1.985 ( -4.044 10.749 -0.115) 11.485 2.254 ( 3.739 -0.527 0.358) 3.793 2.822 ( -2.492 11.024 -0.480) 11.312 2.971 ( -1.451 -3.255 -0.428) 3.589 3.908 ( 4.683 -3.012 -0.510) 5.591 4.068 ( -1.357 -1.628 0.024) 2.120 4.375 ( -3.897 6.766 -0.054) 7.808 4.753 ( 4.668 -4.533 0.947) 6.575 ======================= Grid point 781 (268/344) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 0.738 1.456 -1.108) 1.973 1.996 ( -5.566 8.902 0.080) 10.499 2.296 ( 2.428 -1.117 0.174) 2.678 2.832 ( -8.343 5.053 0.109) 9.754 2.949 ( 1.618 3.898 -1.071) 4.354 3.950 ( 3.830 -5.473 -0.583) 6.705 4.034 ( -0.487 0.062 -0.133) 0.509 4.367 ( -4.245 5.771 0.232) 7.168 4.786 ( 4.307 -5.116 0.880) 6.745 ======================= Grid point 791 (269/344) ======================= q-point: ( 0.47 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 0.000 5.958 0.777) 6.009 1.169 ( 0.000 9.933 1.082) 9.992 1.965 ( -0.000 15.678 -1.926) 15.796 2.259 ( -0.000 -1.166 -0.540) 1.285 3.355 ( 0.000 11.817 1.077) 11.866 3.652 ( 0.000 5.083 0.119) 5.084 4.014 ( 0.000 -4.217 2.002) 4.668 4.206 ( 0.000 -4.951 0.884) 5.029 4.929 ( -0.000 3.836 -5.558) 6.753 ======================= Grid point 792 (270/344) ======================= q-point: ( 0.53 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 0.145 6.675 -0.084) 6.677 1.345 ( 9.025 8.783 0.768) 12.617 2.087 ( -1.086 12.394 -2.070) 12.612 2.341 ( 10.561 -1.081 -0.349) 10.622 3.284 ( -13.513 5.001 1.321) 14.470 3.836 ( 9.347 6.868 0.056) 11.599 3.988 ( 2.562 -6.244 2.429) 7.173 4.185 ( 0.633 -1.291 0.073) 1.439 4.908 ( -4.683 3.948 -4.350) 7.513 ======================= Grid point 793 (271/344) ======================= q-point: ( 0.60 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 1.345 6.993 -0.498) 7.139 1.618 ( 12.795 7.833 0.498) 15.010 2.156 ( -1.811 8.627 -1.849) 9.007 2.556 ( 14.893 -0.680 -0.034) 14.908 3.100 ( -11.851 2.086 1.242) 12.098 3.923 ( -1.781 0.263 0.556) 1.885 4.067 ( 6.003 -0.119 0.579) 6.032 4.218 ( 5.166 0.260 0.687) 5.218 4.830 ( -6.784 3.263 -2.924) 8.076 ======================= Grid point 794 (272/344) ======================= q-point: ( 0.67 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 2.697 6.553 -0.463) 7.101 1.900 ( 11.183 6.767 0.402) 13.077 2.186 ( -1.932 5.424 -1.279) 5.899 2.785 ( 11.790 -1.079 0.524) 11.851 2.966 ( -6.345 3.218 0.417) 7.126 3.882 ( -2.552 -0.523 0.102) 2.607 4.096 ( -0.395 -0.823 0.108) 0.920 4.354 ( 7.469 1.396 0.846) 7.645 4.738 ( -5.793 1.814 -1.594) 6.276 ======================= Grid point 795 (273/344) ======================= q-point: ( 0.73 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 3.119 5.104 -0.319) 5.990 2.096 ( 3.724 5.828 0.165) 6.918 2.198 ( 0.302 1.507 -0.366) 1.580 2.886 ( 1.902 2.309 0.575) 3.046 2.986 ( 1.732 3.373 -0.379) 3.811 3.842 ( -0.611 -1.273 -0.146) 1.419 4.068 ( -1.091 -1.905 0.076) 2.196 4.464 ( 2.234 3.300 0.238) 3.992 4.674 ( -1.300 -1.214 -0.277) 1.800 ======================= Grid point 796 (274/344) ======================= q-point: ( 0.80 0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 1.710 2.914 -0.426) 3.405 2.138 ( -3.240 5.261 -0.123) 6.180 2.235 ( 3.221 -1.567 0.241) 3.590 2.960 ( -0.309 3.722 0.182) 3.739 2.996 ( -2.009 4.303 -0.353) 4.762 3.841 ( 2.597 -2.846 -0.343) 3.868 4.034 ( -0.631 -1.544 -0.014) 1.668 4.493 ( -3.333 5.439 -0.143) 6.381 4.670 ( 3.514 -4.533 0.480) 5.755 ======================= Grid point 807 (275/344) ======================= q-point: ( 0.53 0.53 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 0.000 7.358 -0.276) 7.363 1.345 ( 0.000 7.572 0.697) 7.604 2.210 ( -0.000 11.190 -2.070) 11.379 2.231 ( -0.000 -1.467 -0.109) 1.471 3.460 ( 0.000 -3.926 2.952) 4.912 3.742 ( 0.000 4.067 -0.167) 4.070 3.957 ( 0.000 0.536 1.191) 1.307 4.189 ( -0.000 1.713 -0.402) 1.760 4.967 ( -0.000 2.887 -3.695) 4.689 ======================= Grid point 808 (276/344) ======================= q-point: ( 0.60 0.53 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -0.089 7.554 -0.213) 7.558 1.494 ( 8.967 6.156 0.440) 10.886 2.239 ( 0.421 3.137 -1.188) 3.380 2.357 ( 8.156 4.621 -0.398) 9.382 3.286 ( -10.548 -5.789 2.421) 12.273 3.888 ( 9.027 -1.298 0.857) 9.160 3.985 ( 0.370 5.513 0.033) 5.526 4.204 ( -0.114 2.040 -0.266) 2.060 4.943 ( -4.120 2.239 -2.848) 5.486 ======================= Grid point 809 (277/344) ======================= q-point: ( 0.67 0.53 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 0.726 6.899 0.104) 6.938 1.740 ( 12.985 4.396 0.231) 13.711 2.263 ( -1.150 3.501 -1.206) 3.877 2.576 ( 12.916 2.827 0.420) 13.228 3.081 ( -7.848 -4.517 1.595) 9.194 3.938 ( -1.588 1.773 0.561) 2.446 4.071 ( 3.038 -0.209 -0.027) 3.046 4.249 ( 4.499 1.854 0.097) 4.867 4.863 ( -6.419 1.996 -1.979) 7.008 ======================= Grid point 810 (278/344) ======================= q-point: ( 0.73 0.53 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 1.605 5.216 0.421) 5.474 1.983 ( 11.229 1.999 0.192) 11.408 2.260 ( -2.414 2.848 -0.780) 3.814 2.815 ( 10.667 3.323 0.846) 11.205 2.967 ( -1.268 -2.941 0.334) 3.220 3.904 ( -4.892 2.458 0.281) 5.482 4.068 ( -0.691 -2.093 0.084) 2.206 4.373 ( 7.648 0.216 0.262) 7.656 4.764 ( -6.656 1.758 -1.181) 6.984 ======================= Grid point 823 (279/344) ======================= q-point: ( 0.60 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 0.000 7.337 0.144) 7.339 1.469 ( 0.000 4.735 0.242) 4.741 2.206 ( 0.000 -1.073 0.673) 1.267 2.379 ( -0.000 7.762 -1.617) 7.929 3.308 ( 0.000 -11.166 3.500) 11.702 3.805 ( -0.000 2.583 -0.357) 2.607 4.043 ( 0.000 5.765 0.163) 5.767 4.225 ( -0.000 1.676 -0.425) 1.729 4.986 ( -0.000 1.488 -2.541) 2.945 ======================= Grid point 824 (280/344) ======================= q-point: ( 0.67 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -0.320 6.185 0.610) 6.224 1.585 ( 8.771 2.972 -0.033) 9.261 2.249 ( 4.146 -0.144 0.581) 4.189 2.469 ( 4.205 5.748 -0.802) 7.167 3.152 ( -6.575 -8.128 2.803) 10.823 3.891 ( 6.405 0.661 0.131) 6.440 4.082 ( -1.519 3.968 0.008) 4.248 4.235 ( 0.238 1.051 -0.438) 1.163 4.959 ( -3.664 1.349 -2.065) 4.417 ======================= Grid point 825 (281/344) ======================= q-point: (-0.27 -0.40 -0.80) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 0.153 4.022 1.009) 4.149 1.793 ( 12.570 1.115 -0.132) 12.620 2.299 ( 0.510 1.399 -0.088) 1.491 2.643 ( 11.234 2.564 0.164) 11.524 2.993 ( -5.249 -4.189 1.820) 6.958 3.988 ( 2.357 2.009 0.464) 3.131 4.056 ( -3.068 -0.899 0.109) 3.199 4.272 ( 3.974 0.405 -0.435) 4.018 4.884 ( -5.909 1.421 -1.486) 6.256 ======================= Grid point 839 (282/344) ======================= q-point: (-0.33 -0.33 -0.80) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.000 4.365 1.063) 4.493 1.528 ( -0.000 1.267 -0.315) 1.305 2.205 ( 0.000 0.131 1.642) 1.647 2.489 ( -0.000 4.330 -1.104) 4.468 3.147 ( 0.000 -6.714 3.430) 7.539 3.836 ( -0.000 0.864 -0.475) 0.986 4.135 ( 0.000 2.910 0.087) 2.912 4.236 ( -0.000 -0.088 -0.595) 0.602 4.996 ( -0.000 1.257 -1.967) 2.334 ======================= Grid point 840 (283/344) ======================= q-point: (-0.27 -0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -0.511 1.667 1.381) 2.224 1.608 ( 8.769 -0.385 -0.380) 8.786 2.262 ( 4.483 0.848 1.418) 4.778 2.539 ( 3.379 1.448 -0.609) 3.727 3.063 ( -5.201 -2.018 2.786) 6.236 3.897 ( 6.039 -0.273 -0.109) 6.046 4.126 ( -2.859 0.192 0.161) 2.870 4.236 ( 0.687 -0.437 -0.718) 1.086 4.972 ( -3.460 1.388 -1.680) 4.089 ======================= Grid point 855 (284/344) ======================= q-point: (-0.27 -0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 0.000 -1.329 1.532) 2.028 1.517 ( -0.000 -2.008 -0.403) 2.048 2.230 ( 0.000 0.984 1.926) 2.162 2.519 ( -0.000 -0.744 -0.685) 1.012 3.125 ( 0.000 2.233 3.116) 3.833 3.832 ( -0.000 -0.926 -0.537) 1.071 4.134 ( -0.000 -2.993 0.134) 2.996 4.226 ( -0.000 -0.397 -0.776) 0.872 5.011 ( -0.000 1.592 -1.736) 2.356 ======================= Grid point 968 (285/344) ======================= q-point: ( 0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.298 ( 0.000 -0.000 5.457) 5.457 0.298 ( 0.000 -0.000 5.457) 5.457 0.592 ( 0.000 -0.000 10.900) 10.900 2.300 ( -0.000 0.000 -0.629) 0.629 2.300 ( -0.000 0.000 -0.629) 0.629 3.375 ( 0.000 -0.000 0.253) 0.253 3.375 ( 0.000 -0.000 0.253) 0.253 4.213 ( -0.000 0.000 -2.020) 2.020 5.392 ( 0.000 -0.000 0.446) 0.446 ======================= Grid point 969 (286/344) ======================= q-point: ( 0.33 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 10.253 5.920 3.382) 12.313 0.557 ( 6.054 3.495 7.873) 10.529 0.703 ( 15.245 8.802 4.061) 18.066 2.299 ( 0.171 0.098 -0.727) 0.753 2.448 ( 12.435 7.180 -1.329) 14.421 3.403 ( 2.039 1.177 0.243) 2.366 3.658 ( 20.279 11.708 -7.234) 24.508 4.205 ( 0.288 0.167 -1.813) 1.843 5.276 ( -10.089 -5.825 1.440) 11.739 ======================= Grid point 970 (287/344) ======================= q-point: ( 0.40 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 2.254 1.301 6.547) 7.045 0.723 ( 11.357 6.557 1.937) 13.256 1.164 ( 20.734 11.971 0.695) 23.951 2.300 ( 0.114 0.066 -0.959) 0.968 2.779 ( 16.332 9.429 -1.820) 18.946 3.464 ( 3.277 1.892 0.307) 3.796 4.002 ( 8.865 5.118 -6.568) 12.162 4.276 ( 9.363 5.406 -3.677) 11.420 4.984 ( -15.840 -9.145 2.505) 18.462 ======================= Grid point 971 (288/344) ======================= q-point: ( 0.47 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 4.191 2.420 2.866) 5.624 0.974 ( 10.326 5.961 1.014) 11.966 1.592 ( 17.172 9.914 -0.250) 19.830 2.294 ( -0.360 -0.208 -1.122) 1.196 3.132 ( 15.221 8.788 -1.935) 17.682 3.548 ( 4.023 2.323 0.407) 4.663 4.066 ( 1.123 0.649 -1.994) 2.379 4.521 ( 7.935 4.581 -7.190) 11.647 4.626 ( -13.333 -7.698 5.686) 16.412 ======================= Grid point 972 (289/344) ======================= q-point: ( 0.53 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 5.546 3.202 0.019) 6.405 1.188 ( 8.531 4.925 0.383) 9.858 1.928 ( 12.997 7.504 -0.613) 15.020 2.276 ( -0.834 -0.481 -1.172) 1.517 3.427 ( 11.101 6.409 -1.851) 12.951 3.642 ( 4.088 2.360 0.483) 4.745 4.077 ( -0.495 -0.286 -0.632) 0.852 4.251 ( -12.668 -7.314 0.590) 14.640 4.755 ( 7.314 4.223 0.005) 8.446 ======================= Grid point 973 (290/344) ======================= q-point: ( 0.60 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 6.607 3.815 -1.419) 7.760 1.356 ( 6.309 3.643 0.114) 7.286 2.176 ( 9.468 5.466 -0.284) 10.936 2.252 ( -0.881 -0.509 -1.287) 1.641 3.548 ( -1.986 -1.146 -1.960) 3.016 3.729 ( 3.417 1.973 0.521) 3.979 3.983 ( -1.853 -1.070 -0.165) 2.146 4.168 ( 1.457 0.841 0.815) 1.870 4.878 ( 3.660 2.113 1.072) 4.360 ======================= Grid point 974 (291/344) ======================= q-point: ( 0.67 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 6.510 3.758 -1.675) 7.701 1.470 ( 3.743 2.161 0.213) 4.327 2.232 ( -0.421 -0.243 -1.609) 1.681 2.356 ( 6.685 3.859 0.395) 7.729 3.376 ( -9.466 -5.465 -2.576) 11.230 3.795 ( 2.211 1.276 0.538) 2.609 4.048 ( 4.893 2.825 -0.308) 5.658 4.210 ( 1.465 0.846 0.920) 1.925 4.938 ( 1.620 0.935 1.740) 2.555 ======================= Grid point 975 (292/344) ======================= q-point: ( 0.73 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 3.874 2.237 -1.480) 4.712 1.524 ( 0.987 0.570 0.423) 1.216 2.224 ( 0.278 0.161 -1.940) 1.966 2.478 ( 3.797 2.192 0.933) 4.482 3.184 ( -5.793 -3.345 -3.429) 7.517 3.830 ( 0.742 0.429 0.543) 1.014 4.136 ( 2.472 1.427 -0.196) 2.862 4.229 ( -0.061 -0.035 0.796) 0.799 4.975 ( 1.224 0.707 1.981) 2.433 ======================= Grid point 984 (293/344) ======================= q-point: ( 0.33 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 0.000 10.926 3.733) 11.546 0.598 ( 0.000 6.899 7.740) 10.368 0.721 ( 0.000 17.095 3.003) 17.357 2.298 ( -0.000 0.066 -0.728) 0.731 2.414 ( 0.000 11.306 -0.297) 11.310 3.392 ( 0.000 2.023 0.398) 2.062 3.651 ( -0.000 22.211 -5.951) 22.995 4.198 ( -0.000 0.292 -1.712) 1.737 5.294 ( 0.000 -9.475 0.734) 9.504 ======================= Grid point 985 (294/344) ======================= q-point: ( 0.40 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 2.202 2.899 5.852) 6.892 0.670 ( 6.494 9.491 3.555) 12.037 1.039 ( 11.215 20.821 0.498) 23.654 2.336 ( 1.490 3.205 -1.129) 3.710 2.597 ( 9.094 9.681 -0.535) 13.293 3.451 ( 2.956 3.978 0.409) 4.973 3.908 ( 7.954 13.952 -6.590) 17.359 4.221 ( 2.693 3.992 -1.797) 5.140 5.110 ( -9.378 -11.332 0.883) 14.735 ======================= Grid point 986 (295/344) ======================= q-point: ( 0.47 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 2.472 1.603 3.864) 4.859 0.928 ( 7.683 12.553 1.214) 14.767 1.433 ( 14.187 14.625 -0.164) 20.376 2.372 ( -3.033 7.290 -1.106) 7.973 2.872 ( 16.098 1.954 -1.224) 16.263 3.561 ( 3.015 7.524 0.359) 8.114 4.042 ( 2.107 2.095 -2.636) 3.972 4.402 ( 10.282 8.856 -3.126) 13.925 4.795 ( -14.603 -11.099 1.311) 18.388 ======================= Grid point 987 (296/344) ======================= q-point: ( 0.53 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 4.295 2.497 0.931) 5.054 1.165 ( 5.513 12.673 0.432) 13.827 1.780 ( 13.180 9.302 -0.439) 16.138 2.371 ( -5.433 8.374 -1.033) 10.035 3.140 ( 17.148 -4.583 -1.187) 17.789 3.695 ( 2.364 10.307 0.212) 10.577 4.070 ( 0.973 0.824 -0.915) 1.570 4.436 ( -16.141 -6.315 -1.017) 17.362 4.642 ( 9.937 2.771 0.823) 10.349 ======================= Grid point 988 (297/344) ======================= q-point: ( 0.60 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 5.841 3.313 -0.834) 6.767 1.358 ( 3.083 11.994 0.002) 12.384 2.051 ( 10.695 5.288 -0.142) 11.932 2.352 ( -5.849 8.582 -0.992) 10.433 3.324 ( 12.559 -9.851 -0.990) 15.992 3.836 ( 1.758 11.016 0.026) 11.156 4.051 ( -6.473 -1.269 -0.938) 6.663 4.181 ( -4.818 -0.541 0.556) 4.880 4.802 ( 6.882 0.136 1.244) 6.995 ======================= Grid point 989 (298/344) ======================= q-point: ( 0.67 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 6.740 3.726 -1.368) 7.821 1.500 ( 0.602 10.691 -0.042) 10.708 2.225 ( 4.770 1.602 0.032) 5.032 2.360 ( -2.005 9.889 -0.710) 10.115 3.330 ( 1.789 -12.836 -1.594) 13.058 3.903 ( -7.101 8.292 -0.500) 10.928 3.986 ( 4.654 1.989 -0.132) 5.063 4.194 ( 1.679 1.200 0.733) 2.190 4.891 ( 4.287 -1.705 1.798) 4.952 ======================= Grid point 990 (299/344) ======================= q-point: ( 0.73 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 5.649 2.876 -1.306) 6.472 1.584 ( -2.008 9.027 0.194) 9.250 2.257 ( -1.355 3.027 -0.974) 3.456 2.463 ( 2.361 7.061 0.425) 7.458 3.180 ( -3.236 -10.243 -2.607) 11.054 3.892 ( -3.060 6.229 -0.092) 6.940 4.083 ( 4.281 0.608 -0.145) 4.327 4.229 ( 0.724 0.783 0.711) 1.281 4.938 ( 3.086 -2.242 1.957) 4.287 ======================= Grid point 1000 (300/344) ======================= q-point: ( 0.40 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.000 0.793 5.958) 6.010 0.708 ( 0.000 12.847 2.337) 13.058 1.182 ( 0.000 24.125 -0.195) 24.126 2.290 ( -0.000 -0.337 -0.743) 0.816 2.705 ( 0.000 17.573 0.378) 17.577 3.457 ( 0.000 4.164 0.492) 4.193 3.956 ( -0.000 10.585 -4.547) 11.521 4.237 ( -0.000 5.835 -1.342) 5.987 5.074 ( -0.000 -11.991 -1.106) 12.042 ======================= Grid point 1001 (301/344) ======================= q-point: ( 0.47 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 0.360 2.018 3.739) 4.264 0.919 ( 8.116 12.423 1.565) 14.922 1.444 ( 4.681 20.222 -0.677) 20.767 2.368 ( 8.177 0.736 -1.034) 8.275 2.834 ( -3.462 14.014 0.370) 14.440 3.558 ( 5.317 6.422 0.447) 8.349 4.027 ( 1.465 2.866 -2.014) 3.797 4.339 ( 5.243 5.851 -0.013) 7.856 4.888 ( -8.190 -9.203 -2.796) 12.633 ======================= Grid point 1002 (302/344) ======================= q-point: ( 0.53 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 2.105 2.979 1.404) 3.909 1.193 ( 8.250 13.323 0.731) 15.688 1.708 ( 7.099 13.758 -0.854) 15.505 2.514 ( 3.598 6.421 -1.090) 7.441 2.899 ( 3.024 2.887 0.081) 4.182 3.726 ( 4.903 8.457 0.316) 9.781 4.059 ( 1.092 1.087 -0.689) 1.688 4.476 ( 6.501 -6.731 4.600) 10.428 4.650 ( -10.468 2.570 -5.983) 12.328 ======================= Grid point 1003 (303/344) ======================= q-point: ( 0.60 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 4.002 3.860 -0.251) 5.566 1.441 ( 4.550 14.747 0.113) 15.433 1.940 ( 8.520 7.512 -0.439) 11.367 2.572 ( -6.412 11.910 -0.738) 13.546 3.015 ( 12.133 -6.714 -0.228) 13.869 3.867 ( 2.969 5.876 0.277) 6.589 4.084 ( 0.578 0.992 -0.325) 1.193 4.333 ( -9.799 -3.329 0.400) 10.356 4.686 ( 5.855 1.544 -0.385) 6.067 ======================= Grid point 1004 (304/344) ======================= q-point: ( 0.67 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 5.567 4.484 -0.886) 7.203 1.626 ( 0.371 14.896 -0.198) 14.902 2.132 ( 7.880 3.042 0.331) 8.453 2.562 ( -7.588 12.547 -0.598) 14.675 3.121 ( 8.659 -9.650 -0.651) 12.982 3.929 ( 1.736 -1.174 -0.085) 2.098 4.078 ( -2.949 3.274 -0.351) 4.421 4.227 ( -3.820 5.511 -0.093) 6.706 4.782 ( 6.001 -2.877 1.347) 6.790 ======================= Grid point 1005 (305/344) ======================= q-point: ( 0.73 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 5.775 4.093 -0.919) 7.138 1.742 ( -2.842 13.412 -0.124) 13.710 2.253 ( 3.960 0.795 0.629) 4.088 2.581 ( -4.168 12.734 -0.565) 13.410 3.097 ( 0.538 -9.514 -1.351) 9.624 3.944 ( 2.485 -0.751 -0.578) 2.660 4.071 ( -1.829 2.578 0.008) 3.161 4.249 ( -1.027 5.096 0.158) 5.200 4.844 ( 4.933 -4.157 1.703) 6.672 ======================= Grid point 1016 (306/344) ======================= q-point: ( 0.47 0.47 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 0.000 2.911 2.605) 3.907 0.962 ( 0.000 11.736 1.447) 11.825 1.611 ( 0.000 20.194 -1.140) 20.226 2.276 ( -0.000 -0.723 -0.457) 0.856 3.060 ( 0.000 17.659 0.867) 17.680 3.552 ( 0.000 5.150 0.279) 5.157 4.033 ( -0.000 1.540 -0.610) 1.657 4.326 ( 0.000 -1.019 2.405) 2.612 4.876 ( -0.000 -3.637 -5.795) 6.842 ======================= Grid point 1017 (307/344) ======================= q-point: ( 0.53 0.47 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 0.172 4.056 1.215) 4.238 1.156 ( 8.596 10.905 0.957) 13.918 1.797 ( 0.923 16.651 -1.396) 16.735 2.360 ( 10.311 -0.772 -0.441) 10.349 3.106 ( -11.068 12.598 0.801) 16.789 3.696 ( 7.792 7.302 0.187) 10.681 4.049 ( 0.916 0.435 0.379) 1.082 4.321 ( 3.677 -9.076 3.602) 10.434 4.800 ( -5.831 3.753 -6.351) 9.404 ======================= Grid point 1018 (308/344) ======================= q-point: ( 0.60 0.47 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 1.633 5.070 0.140) 5.328 1.436 ( 10.877 11.071 0.506) 15.529 1.949 ( 1.378 11.752 -1.224) 11.895 2.568 ( 13.751 0.242 -0.441) 13.760 3.006 ( -11.016 6.763 0.683) 12.945 3.869 ( 3.495 5.541 0.129) 6.552 4.076 ( 1.494 0.499 0.408) 1.627 4.304 ( 4.321 -9.279 2.550) 10.548 4.730 ( -5.661 6.039 -3.963) 9.178 ======================= Grid point 1019 (309/344) ======================= q-point: ( 0.67 0.47 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 3.438 5.754 -0.313) 6.710 1.712 ( 7.400 12.462 0.128) 14.494 2.068 ( 3.100 6.152 -0.471) 6.905 2.773 ( 3.933 6.886 -0.392) 7.940 2.912 ( -0.768 -2.113 0.404) 2.284 3.907 ( -0.501 -1.003 0.119) 1.127 4.100 ( 0.324 0.487 0.040) 0.587 4.324 ( 1.534 1.503 0.532) 2.212 4.704 ( -0.490 1.049 -0.790) 1.402 ======================= Grid point 1020 (310/344) ======================= q-point: ( 0.73 0.47 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 4.519 5.543 -0.336) 7.159 1.904 ( 0.336 13.036 -0.256) 13.043 2.176 ( 5.290 1.304 0.556) 5.476 2.790 ( -6.470 9.943 -0.318) 11.867 2.970 ( 6.260 -4.508 -0.352) 7.722 3.883 ( 0.947 -2.631 -0.180) 2.802 4.097 ( -0.526 -0.732 0.056) 0.903 4.361 ( -2.502 6.986 -0.429) 7.432 4.724 ( 3.986 -3.505 0.942) 5.390 ======================= Grid point 1032 (311/344) ======================= q-point: ( 0.53 0.53 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 0.000 5.169 0.666) 5.212 1.179 ( 0.000 9.761 0.880) 9.800 1.946 ( -0.000 15.376 -1.642) 15.463 2.256 ( -0.000 -1.130 -0.049) 1.132 3.369 ( 0.000 12.282 1.508) 12.375 3.652 ( 0.000 4.975 -0.078) 4.975 4.035 ( 0.000 -2.796 1.993) 3.434 4.218 ( 0.000 -7.254 1.347) 7.378 4.870 ( -0.000 5.036 -5.647) 7.567 ======================= Grid point 1033 (312/344) ======================= q-point: ( 0.60 0.53 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.027 6.255 0.285) 6.261 1.352 ( 8.925 8.673 0.599) 12.459 2.067 ( -1.008 12.217 -1.595) 12.361 2.340 ( 10.524 -0.951 0.141) 10.567 3.298 ( -13.864 5.504 1.389) 14.981 3.837 ( 9.122 6.879 -0.031) 11.425 4.013 ( 2.481 -6.394 2.388) 7.263 4.185 ( 1.110 -2.261 -0.003) 2.519 4.863 ( -4.336 4.948 -4.071) 7.737 ======================= Grid point 1034 (313/344) ======================= q-point: ( 0.67 0.53 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 1.208 6.928 0.216) 7.036 1.623 ( 12.752 7.774 0.385) 14.940 2.140 ( -1.579 8.522 -1.205) 8.751 2.557 ( 14.817 -0.420 0.289) 14.825 3.112 ( -12.242 2.393 1.042) 12.517 3.927 ( -1.884 0.548 0.320) 1.988 4.073 ( 5.180 -0.586 0.548) 5.242 4.224 ( 6.027 -0.201 0.478) 6.049 4.802 ( -6.218 3.709 -2.391) 7.624 ======================= Grid point 1048 (314/344) ======================= q-point: ( 0.60 0.60 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 0.000 7.163 0.391) 7.174 1.352 ( 0.000 7.436 0.499) 7.452 2.190 ( -0.000 11.160 -1.540) 11.265 2.233 ( 0.000 -1.342 0.457) 1.417 3.492 ( 0.000 -3.136 3.068) 4.387 3.739 ( -0.000 4.013 -0.347) 4.028 3.969 ( 0.000 -0.689 1.086) 1.286 4.184 ( -0.000 1.761 -0.594) 1.859 4.929 ( -0.000 3.658 -3.430) 5.015 ======================= Grid point 1049 (315/344) ======================= q-point: (-0.33 -0.40 -0.73) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -0.115 7.576 0.644) 7.604 1.498 ( 8.937 6.001 0.265) 10.768 2.229 ( -0.440 4.182 -0.703) 4.263 2.355 ( 9.061 3.837 0.182) 9.842 3.310 ( -11.289 -5.333 2.204) 12.679 3.897 ( 9.957 -1.721 0.756) 10.133 3.985 ( -0.187 5.220 0.063) 5.224 4.200 ( 0.054 2.077 -0.511) 2.140 4.914 ( -3.884 2.697 -2.565) 5.380 ======================= Grid point 1064 (316/344) ======================= q-point: (-0.33 -0.33 -0.73) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 7.452 1.012) 7.520 1.471 ( 0.000 4.508 0.009) 4.508 2.216 ( 0.000 -0.767 1.254) 1.469 2.364 ( -0.000 7.843 -1.119) 7.922 3.344 ( 0.000 -11.148 3.347) 11.640 3.800 ( -0.000 2.564 -0.487) 2.610 4.045 ( 0.000 5.670 0.209) 5.673 4.219 ( -0.000 1.697 -0.692) 1.833 4.960 ( -0.000 1.817 -2.359) 2.978 ======================= Grid point 1209 (317/344) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 0.000 -0.000 4.112) 4.112 0.349 ( 0.000 -0.000 4.112) 4.112 0.692 ( 0.000 -0.000 8.249) 8.249 2.294 ( -0.000 0.000 -0.555) 0.555 2.294 ( -0.000 0.000 -0.555) 0.555 3.377 ( 0.000 -0.000 0.219) 0.219 3.377 ( 0.000 -0.000 0.219) 0.219 4.193 ( -0.000 0.000 -1.780) 1.780 5.397 ( 0.000 -0.000 0.380) 0.380 ======================= Grid point 1210 (318/344) ======================= q-point: ( 0.40 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 9.578 5.530 2.364) 11.310 0.628 ( 10.760 6.213 5.759) 13.695 0.742 ( 9.062 5.232 3.272) 10.964 2.292 ( 0.070 0.041 -0.583) 0.589 2.434 ( 11.943 6.895 -1.263) 13.848 3.405 ( 2.056 1.187 0.089) 2.376 3.604 ( 17.184 9.921 -3.583) 20.163 4.188 ( 0.389 0.225 -1.451) 1.519 5.289 ( -9.470 -5.467 0.938) 10.975 ======================= Grid point 1211 (319/344) ======================= q-point: ( 0.47 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 0.883 0.510 5.008) 5.111 0.740 ( 11.006 6.354 1.138) 12.759 1.169 ( 20.385 11.769 0.326) 23.541 2.291 ( -0.015 -0.008 -0.761) 0.761 2.758 ( 16.220 9.365 -2.065) 18.843 3.467 ( 3.354 1.936 0.122) 3.874 3.945 ( 10.805 6.238 -4.241) 13.178 4.248 ( 7.491 4.325 -1.977) 8.872 5.008 ( -15.201 -8.777 2.115) 17.680 ======================= Grid point 1212 (320/344) ======================= q-point: ( 0.53 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 2.878 1.662 1.940) 3.848 0.981 ( 10.097 5.829 0.393) 11.666 1.591 ( 16.947 9.784 0.007) 19.569 2.284 ( -0.431 -0.249 -0.891) 1.020 3.110 ( 15.303 8.835 -2.113) 17.796 3.552 ( 4.105 2.370 0.271) 4.748 4.047 ( 1.930 1.114 -1.481) 2.675 4.453 ( 4.941 2.853 -5.830) 8.158 4.688 ( -9.843 -5.683 6.004) 12.854 ======================= Grid point 1213 (321/344) ======================= q-point: ( 0.60 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 4.718 2.724 -0.179) 5.450 1.190 ( 8.417 4.860 -0.064) 9.720 1.926 ( 12.977 7.492 0.184) 14.985 2.265 ( -0.885 -0.511 -0.898) 1.360 3.407 ( 11.108 6.413 -1.994) 12.980 3.647 ( 4.137 2.389 0.407) 4.794 4.068 ( -0.515 -0.297 -1.067) 1.221 4.248 ( -11.186 -6.458 -0.990) 12.954 4.772 ( 6.719 3.879 3.021) 8.326 ======================= Grid point 1214 (322/344) ======================= q-point: ( 0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 6.294 3.634 -0.991) 7.335 1.355 ( 6.352 3.667 -0.203) 7.337 2.178 ( 9.584 5.533 0.705) 11.089 2.240 ( -1.024 -0.591 -0.958) 1.522 3.523 ( -2.178 -1.257 -2.746) 3.724 3.735 ( 3.438 1.985 0.473) 3.998 3.979 ( -1.472 -0.850 -0.716) 1.844 4.177 ( 1.519 0.877 0.734) 1.901 4.897 ( 3.598 2.077 2.533) 4.866 ======================= Grid point 1225 (323/344) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 0.000 10.352 2.881) 10.746 0.665 ( 0.000 14.206 4.917) 15.033 0.749 ( 0.000 8.357 2.342) 8.679 2.291 ( -0.000 -0.024 -0.563) 0.563 2.412 ( 0.000 11.672 -0.165) 11.673 3.396 ( 0.000 2.118 0.407) 2.157 3.604 ( -0.000 19.331 -3.218) 19.597 4.183 ( -0.000 0.450 -1.269) 1.347 5.299 ( -0.000 -9.569 0.371) 9.576 ======================= Grid point 1226 (324/344) ======================= q-point: ( 0.47 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 6.443 9.423 2.015) 11.591 0.716 ( 0.977 1.845 4.432) 4.899 1.041 ( 11.311 20.407 -0.032) 23.332 2.326 ( 1.506 2.930 -0.743) 3.377 2.592 ( 8.122 10.398 -0.487) 13.204 3.455 ( 2.834 4.133 0.277) 5.019 3.854 ( 8.103 14.403 -3.654) 16.925 4.206 ( 2.343 3.707 -1.024) 4.504 5.117 ( -8.625 -12.067 0.495) 14.841 ======================= Grid point 1227 (325/344) ======================= q-point: ( 0.53 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 1.511 0.744 2.311) 2.859 0.937 ( 7.284 12.510 0.540) 14.486 1.432 ( 14.226 14.275 -0.058) 20.154 2.362 ( -3.000 7.151 -0.674) 7.784 2.859 ( 15.477 2.689 -1.218) 15.756 3.563 ( 2.950 7.614 0.157) 8.167 4.020 ( 2.816 3.046 -1.602) 4.447 4.374 ( 8.730 9.581 -2.238) 13.153 4.813 ( -12.522 -12.453 1.904) 17.762 ======================= Grid point 1228 (326/344) ======================= q-point: ( 0.60 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 3.498 1.945 0.298) 4.013 1.167 ( 5.309 12.639 -0.065) 13.709 1.779 ( 13.311 9.125 0.209) 16.140 2.362 ( -5.491 8.389 -0.634) 10.046 3.127 ( 16.944 -3.974 -1.201) 17.445 3.697 ( 2.316 10.321 0.113) 10.579 4.061 ( 1.079 1.102 -0.750) 1.715 4.407 ( -13.486 -3.170 -3.927) 14.399 4.675 ( 8.178 -0.554 4.855) 9.527 ======================= Grid point 1229 (327/344) ======================= q-point: ( 0.67 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 5.454 3.104 -0.602) 6.304 1.357 ( 3.047 11.991 -0.325) 12.376 2.055 ( 10.877 5.248 0.805) 12.104 2.344 ( -5.959 8.629 -0.621) 10.505 3.312 ( 12.221 -9.471 -1.279) 15.514 3.836 ( 1.557 11.161 0.064) 11.269 4.036 ( -6.627 -1.171 -1.846) 6.978 4.185 ( -3.817 -0.354 0.166) 3.837 4.825 ( 6.894 -0.487 3.034) 7.548 ======================= Grid point 1241 (328/344) ======================= q-point: ( 0.47 0.47 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 0.000 -0.208 3.541) 3.547 0.730 ( 0.000 12.522 1.714) 12.639 1.179 ( 0.000 23.792 -0.462) 23.796 2.284 ( -0.000 -0.333 -0.396) 0.517 2.711 ( 0.000 17.821 0.765) 17.837 3.461 ( 0.000 4.128 0.413) 4.149 3.920 ( -0.000 12.089 -2.423) 12.329 4.228 ( -0.000 6.169 -0.523) 6.192 5.061 ( -0.000 -13.709 -1.317) 13.772 ======================= Grid point 1242 (329/344) ======================= q-point: ( 0.53 0.47 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -0.040 1.197 1.932) 2.274 0.932 ( 7.772 12.279 0.967) 14.564 1.437 ( 4.786 19.816 -0.589) 20.394 2.360 ( 7.875 0.824 -0.489) 7.933 2.839 ( -3.906 14.267 0.625) 14.805 3.562 ( 5.286 6.395 0.270) 8.301 4.012 ( 1.586 3.929 -0.839) 4.319 4.343 ( 5.111 8.315 0.775) 9.791 4.860 ( -7.389 -12.232 -2.573) 14.520 ======================= Grid point 1243 (330/344) ======================= q-point: ( 0.60 0.47 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 1.555 2.466 0.513) 2.960 1.198 ( 7.909 13.360 0.256) 15.528 1.701 ( 7.419 13.370 -0.322) 15.294 2.506 ( 3.646 6.363 -0.383) 7.344 2.899 ( 2.444 3.439 0.015) 4.220 3.729 ( 4.885 8.455 0.112) 9.766 4.054 ( 1.043 1.528 -0.235) 1.865 4.526 ( 8.836 -2.409 4.666) 10.279 4.590 ( -11.927 -2.007 -5.127) 13.137 ======================= Grid point 1244 (331/344) ======================= q-point: ( 0.67 0.47 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 3.628 3.705 -0.208) 5.190 1.440 ( 4.314 14.822 -0.217) 15.438 1.940 ( 8.993 7.249 0.436) 11.559 2.567 ( -6.435 11.947 -0.174) 13.571 3.012 ( 11.715 -6.310 -0.480) 13.315 3.869 ( 2.991 5.878 0.103) 6.596 4.080 ( 0.277 1.269 -0.378) 1.352 4.326 ( -10.662 -2.082 -1.521) 10.969 4.696 ( 7.581 -0.130 2.257) 7.911 ======================= Grid point 1257 (332/344) ======================= q-point: ( 0.53 0.53 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 0.000 2.251 1.121) 2.514 0.975 ( 0.000 11.556 0.951) 11.595 1.600 ( 0.000 19.816 -0.902) 19.836 2.273 ( -0.000 -0.665 0.023) 0.666 3.072 ( 0.000 17.715 1.368) 17.768 3.554 ( 0.000 5.015 0.102) 5.016 4.030 ( 0.000 2.397 0.130) 2.401 4.357 ( 0.000 0.929 3.447) 3.570 4.814 ( -0.000 -5.870 -5.992) 8.388 ======================= Grid point 1258 (333/344) ======================= q-point: ( 0.60 0.53 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -0.019 3.671 0.488) 3.704 1.164 ( 8.423 10.843 0.553) 13.742 1.785 ( 1.057 16.309 -0.893) 16.367 2.358 ( 10.127 -0.648 0.111) 10.148 3.115 ( -11.403 12.696 1.037) 17.097 3.697 ( 7.799 7.209 0.025) 10.620 4.054 ( 0.642 1.229 0.581) 1.503 4.363 ( 4.083 -10.537 4.234) 12.067 4.734 ( -5.407 4.670 -6.151) 9.428 ======================= Grid point 1273 (334/344) ======================= q-point: (-0.40 -0.40 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 4.994 0.434) 5.012 1.187 ( 0.000 9.688 0.515) 9.701 1.932 ( -0.000 15.130 -1.008) 15.163 2.258 ( 0.000 -1.081 0.462) 1.176 3.386 ( 0.000 12.642 1.836) 12.775 3.651 ( 0.000 4.867 -0.263) 4.874 4.054 ( 0.000 -1.426 1.585) 2.132 4.234 ( 0.000 -10.136 1.579) 10.258 4.814 ( -0.000 6.399 -4.902) 8.061 ======================= Grid point 1451 (335/344) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 0.000 -0.000 2.558) 2.558 0.384 ( 0.000 -0.000 2.558) 2.558 0.763 ( 0.000 -0.000 5.151) 5.151 2.289 ( -0.000 0.000 -0.381) 0.381 2.289 ( -0.000 0.000 -0.381) 0.381 3.379 ( 0.000 -0.000 0.148) 0.148 3.379 ( 0.000 -0.000 0.148) 0.148 4.177 ( -0.000 0.000 -1.221) 1.221 5.400 ( 0.000 -0.000 0.254) 0.254 ======================= Grid point 1452 (336/344) ======================= q-point: ( 0.47 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 9.102 5.255 1.081) 10.565 0.677 ( 16.098 9.294 3.542) 18.923 0.769 ( 2.820 1.628 1.773) 3.708 2.287 ( -0.010 -0.006 -0.335) 0.335 2.423 ( 11.374 6.567 -0.949) 13.167 3.405 ( 2.038 1.177 -0.077) 2.355 3.578 ( 15.501 8.950 -1.412) 17.955 4.175 ( 0.497 0.287 -0.863) 1.036 5.296 ( -9.031 -5.214 0.569) 10.443 ======================= Grid point 1453 (337/344) ======================= q-point: ( 0.53 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -0.091 -0.053 2.574) 2.576 0.747 ( 10.789 6.229 0.168) 12.460 1.171 ( 20.336 11.741 0.205) 23.483 2.285 ( -0.137 -0.079 -0.430) 0.458 2.738 ( 15.984 9.228 -1.789) 18.543 3.467 ( 3.438 1.985 -0.080) 3.971 3.913 ( 11.314 6.532 -1.844) 13.194 4.232 ( 6.472 3.737 -0.987) 7.538 5.029 ( -14.290 -8.250 1.800) 16.598 ======================= Grid point 1454 (338/344) ======================= q-point: ( 0.60 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 2.080 1.201 0.522) 2.458 0.982 ( 9.986 5.765 -0.300) 11.535 1.593 ( 16.963 9.793 0.445) 19.592 2.276 ( -0.508 -0.293 -0.501) 0.771 3.089 ( 15.351 8.863 -1.844) 17.822 3.554 ( 4.218 2.435 0.091) 4.872 4.035 ( 2.275 1.314 -0.835) 2.757 4.399 ( 2.739 1.581 -4.561) 5.551 4.751 ( -7.310 -4.220 6.060) 10.390 ======================= Grid point 1467 (339/344) ======================= q-point: ( 0.47 0.47 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 0.000 10.126 1.692) 10.266 0.699 ( 0.000 22.029 1.702) 22.095 0.770 ( 0.000 -0.324 1.488) 1.523 2.287 ( -0.000 -0.069 -0.295) 0.303 2.412 ( 0.000 12.070 0.129) 12.071 3.400 ( 0.000 2.214 0.347) 2.241 3.580 ( -0.000 17.728 -1.483) 17.790 4.173 ( -0.000 0.581 -0.621) 0.850 5.302 ( -0.000 -9.768 0.061) 9.768 ======================= Grid point 1468 (340/344) ======================= q-point: ( 0.53 0.47 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 6.547 10.691 0.610) 12.551 0.750 ( -0.105 -0.050 1.725) 1.729 1.040 ( 11.573 20.309 -0.117) 23.375 2.321 ( 1.541 2.766 -0.259) 3.177 2.588 ( 7.089 11.062 -0.192) 13.140 3.457 ( 2.635 4.290 0.098) 5.036 3.829 ( 8.199 14.367 -1.159) 16.583 4.199 ( 2.194 3.688 -0.339) 4.305 5.120 ( -7.850 -12.652 0.161) 14.890 ======================= Grid point 1469 (341/344) ======================= q-point: ( 0.60 0.47 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 1688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 1.025 0.369 0.238) 1.115 0.939 ( 6.953 12.617 -0.224) 14.408 1.433 ( 14.441 14.092 0.262) 20.180 2.358 ( -3.068 7.129 -0.115) 7.762 2.847 ( 14.863 3.308 -0.954) 15.256 3.564 ( 2.909 7.702 -0.061) 8.233 4.009 ( 2.981 3.461 -0.397) 4.585 4.355 ( 6.760 9.352 -1.484) 11.634 4.835 ( -9.848 -12.829 2.288) 16.334 ======================= Grid point 1483 (342/344) ======================= q-point: ( 0.53 0.53 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 0.000 12.392 0.833) 12.420 0.747 ( 0.000 -0.557 0.497) 0.747 1.174 ( 0.000 23.610 -0.371) 23.613 2.282 ( 0.000 -0.270 0.020) 0.271 2.721 ( 0.000 18.131 1.274) 18.176 3.465 ( 0.000 4.060 0.268) 4.069 3.906 ( 0.000 12.854 -0.333) 12.858 4.226 ( 0.000 6.720 0.212) 6.724 5.046 ( -0.000 -15.212 -1.540) 15.289 ======================= Grid point 1694 (343/344) ======================= q-point: ( 0.47 0.47 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 0.000 -0.000 0.869) 0.869 0.402 ( 0.000 -0.000 0.869) 0.869 0.799 ( 0.000 -0.000 1.752) 1.752 2.286 ( -0.000 0.000 -0.136) 0.136 2.286 ( -0.000 0.000 -0.136) 0.136 3.380 ( 0.000 -0.000 0.052) 0.052 3.380 ( 0.000 -0.000 0.052) 0.052 4.168 ( -0.000 0.000 -0.434) 0.434 5.402 ( 0.000 -0.000 0.089) 0.089 ======================= Grid point 1695 (344/344) ======================= q-point: ( 0.53 0.47 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.56e-04 1.56e-04 Number of triplets: 904 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 8.827 5.096 -0.321) 10.197 0.702 ( 19.962 11.525 1.150) 23.078 0.778 ( -1.380 -0.797 -0.028) 1.594 2.285 ( -0.056 -0.032 -0.023) 0.069 2.415 ( 10.866 6.273 -0.531) 12.558 3.403 ( 1.989 1.149 -0.231) 2.309 3.572 ( 14.943 8.628 0.099) 17.256 4.170 ( 0.543 0.314 -0.132) 0.641 5.301 ( -8.704 -5.026 0.246) 10.054 =================== 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 3/30375 10.0 85.552 85.552 9.684 0.000 -0.000 0.000 3/30375 20.0 55.147 55.147 4.972 0.000 -0.000 0.000 3/30375 30.0 33.307 33.307 3.116 0.000 -0.000 0.000 3/30375 40.0 21.749 21.749 2.209 0.000 -0.000 0.000 3/30375 50.0 15.677 15.677 1.706 0.000 -0.000 0.000 3/30375 60.0 12.167 12.167 1.394 0.000 -0.000 0.000 3/30375 70.0 9.937 9.937 1.182 0.000 -0.000 0.000 3/30375 80.0 8.407 8.407 1.029 0.000 -0.000 0.000 3/30375 90.0 7.296 7.296 0.912 0.000 -0.000 0.000 3/30375 100.0 6.452 6.452 0.819 0.000 -0.000 0.000 3/30375 110.0 5.788 5.788 0.744 0.000 -0.000 0.000 3/30375 120.0 5.252 5.252 0.682 0.000 -0.000 0.000 3/30375 130.0 4.810 4.810 0.629 0.000 -0.000 0.000 3/30375 140.0 4.438 4.438 0.585 0.000 -0.000 0.000 3/30375 150.0 4.121 4.121 0.546 0.000 -0.000 0.000 3/30375 160.0 3.848 3.848 0.512 0.000 -0.000 0.000 3/30375 170.0 3.609 3.609 0.482 0.000 -0.000 0.000 3/30375 180.0 3.399 3.399 0.455 0.000 -0.000 0.000 3/30375 190.0 3.212 3.212 0.431 0.000 -0.000 0.000 3/30375 200.0 3.045 3.045 0.410 0.000 -0.000 0.000 3/30375 210.0 2.895 2.895 0.390 0.000 -0.000 0.000 3/30375 220.0 2.759 2.759 0.373 0.000 -0.000 0.000 3/30375 230.0 2.636 2.636 0.356 0.000 -0.000 0.000 3/30375 240.0 2.523 2.523 0.342 0.000 -0.000 0.000 3/30375 250.0 2.420 2.420 0.328 0.000 -0.000 0.000 3/30375 260.0 2.325 2.325 0.315 0.000 -0.000 0.000 3/30375 270.0 2.237 2.237 0.304 0.000 -0.000 0.000 3/30375 280.0 2.155 2.155 0.293 0.000 -0.000 0.000 3/30375 290.0 2.080 2.080 0.283 0.000 -0.000 0.000 3/30375 300.0 2.009 2.009 0.274 0.000 -0.000 0.000 3/30375 310.0 1.944 1.944 0.265 0.000 -0.000 0.000 3/30375 320.0 1.882 1.882 0.257 0.000 -0.000 0.000 3/30375 330.0 1.824 1.824 0.249 0.000 -0.000 0.000 3/30375 340.0 1.770 1.770 0.241 0.000 -0.000 0.000 3/30375 350.0 1.719 1.719 0.235 0.000 -0.000 0.000 3/30375 360.0 1.670 1.670 0.228 0.000 -0.000 0.000 3/30375 370.0 1.625 1.625 0.222 0.000 -0.000 0.000 3/30375 380.0 1.582 1.582 0.216 0.000 -0.000 0.000 3/30375 390.0 1.541 1.541 0.211 0.000 -0.000 0.000 3/30375 400.0 1.502 1.502 0.205 0.000 -0.000 0.000 3/30375 410.0 1.465 1.465 0.200 0.000 -0.000 0.000 3/30375 420.0 1.430 1.430 0.196 0.000 -0.000 0.000 3/30375 430.0 1.396 1.396 0.191 0.000 -0.000 0.000 3/30375 440.0 1.364 1.364 0.187 0.000 -0.000 0.000 3/30375 450.0 1.334 1.334 0.183 0.000 -0.000 0.000 3/30375 460.0 1.305 1.305 0.179 0.000 -0.000 0.000 3/30375 470.0 1.277 1.277 0.175 0.000 -0.000 0.000 3/30375 480.0 1.250 1.250 0.171 0.000 -0.000 0.000 3/30375 490.0 1.224 1.224 0.168 0.000 -0.000 0.000 3/30375 500.0 1.200 1.200 0.164 0.000 -0.000 0.000 3/30375 510.0 1.176 1.176 0.161 0.000 -0.000 0.000 3/30375 520.0 1.154 1.154 0.158 0.000 -0.000 0.000 3/30375 530.0 1.132 1.132 0.155 0.000 -0.000 0.000 3/30375 540.0 1.111 1.111 0.152 0.000 -0.000 0.000 3/30375 550.0 1.090 1.090 0.149 0.000 -0.000 0.000 3/30375 560.0 1.071 1.071 0.147 0.000 -0.000 0.000 3/30375 570.0 1.052 1.052 0.144 0.000 -0.000 0.000 3/30375 580.0 1.034 1.034 0.142 0.000 -0.000 0.000 3/30375 590.0 1.016 1.016 0.139 0.000 -0.000 0.000 3/30375 600.0 0.999 0.999 0.137 0.000 -0.000 0.000 3/30375 610.0 0.983 0.983 0.135 0.000 -0.000 0.000 3/30375 620.0 0.967 0.967 0.133 0.000 -0.000 0.000 3/30375 630.0 0.951 0.951 0.131 0.000 -0.000 0.000 3/30375 640.0 0.937 0.937 0.128 0.000 -0.000 0.000 3/30375 650.0 0.922 0.922 0.126 0.000 -0.000 0.000 3/30375 660.0 0.908 0.908 0.125 0.000 -0.000 0.000 3/30375 670.0 0.895 0.895 0.123 0.000 -0.000 0.000 3/30375 680.0 0.881 0.881 0.121 0.000 -0.000 0.000 3/30375 690.0 0.869 0.869 0.119 0.000 -0.000 0.000 3/30375 700.0 0.856 0.856 0.117 0.000 -0.000 0.000 3/30375 710.0 0.844 0.844 0.116 0.000 -0.000 0.000 3/30375 720.0 0.832 0.832 0.114 0.000 -0.000 0.000 3/30375 730.0 0.821 0.821 0.113 0.000 -0.000 0.000 3/30375 740.0 0.810 0.810 0.111 0.000 -0.000 0.000 3/30375 750.0 0.799 0.799 0.110 0.000 -0.000 0.000 3/30375 760.0 0.788 0.788 0.108 0.000 -0.000 0.000 3/30375 770.0 0.778 0.778 0.107 0.000 -0.000 0.000 3/30375 780.0 0.768 0.768 0.105 0.000 -0.000 0.000 3/30375 790.0 0.758 0.758 0.104 0.000 -0.000 0.000 3/30375 800.0 0.749 0.749 0.103 0.000 -0.000 0.000 3/30375 810.0 0.740 0.740 0.102 0.000 -0.000 0.000 3/30375 820.0 0.731 0.731 0.100 0.000 -0.000 0.000 3/30375 830.0 0.722 0.722 0.099 0.000 -0.000 0.000 3/30375 840.0 0.713 0.713 0.098 0.000 -0.000 0.000 3/30375 850.0 0.705 0.705 0.097 0.000 -0.000 0.000 3/30375 860.0 0.697 0.697 0.096 0.000 -0.000 0.000 3/30375 870.0 0.689 0.689 0.095 0.000 -0.000 0.000 3/30375 880.0 0.681 0.681 0.093 0.000 -0.000 0.000 3/30375 890.0 0.673 0.673 0.092 0.000 -0.000 0.000 3/30375 900.0 0.666 0.666 0.091 0.000 -0.000 0.000 3/30375 910.0 0.658 0.658 0.090 0.000 -0.000 0.000 3/30375 920.0 0.651 0.651 0.089 0.000 -0.000 0.000 3/30375 930.0 0.644 0.644 0.088 0.000 -0.000 0.000 3/30375 940.0 0.637 0.637 0.088 0.000 -0.000 0.000 3/30375 950.0 0.631 0.631 0.087 0.000 -0.000 0.000 3/30375 960.0 0.624 0.624 0.086 0.000 -0.000 0.000 3/30375 970.0 0.618 0.618 0.085 0.000 -0.000 0.000 3/30375 980.0 0.611 0.611 0.084 0.000 -0.000 0.000 3/30375 990.0 0.605 0.605 0.083 0.000 -0.000 0.000 3/30375 1000.0 0.599 0.599 0.082 0.000 -0.000 0.000 3/30375 Thermal conductivity related properties were written into "kappa-m151515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:12:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|