----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:43:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 576 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.902706640000000 1.902706640000000 3.408274360000000 b 1.902706640000000 -1.902706640000000 3.408274360000000 c 1.902706640000000 1.902706640000000 -3.408274360000000 Atomic positions (fractional): *1 O 0.39130760633804 0.39130760633804 0.00000000000000 15.999 2 O 0.60869239366196 0.60869239366196 0.00000000000000 15.999 *3 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.805413280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.805413280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.816548720000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.39130760633804 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.10869239366196 15.999 > 2 3 O 0.50000000000000 0.50000000000000 0.89130760633804 15.999 > 1 4 O 0.00000000000000 0.00000000000000 0.60869239366196 15.999 > 2 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 3 6 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.416239839999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.416239839999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.633097440000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.19565380316902 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.19565380316902 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.19565380316902 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.19565380316902 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.19565380316902 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.19565380316902 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.19565380316902 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.19565380316902 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.19565380316902 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.69565380316902 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.69565380316902 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.69565380316902 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.69565380316902 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.69565380316902 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.69565380316902 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.69565380316902 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.69565380316902 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.69565380316902 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.05434619683098 15.999 > 2 20 O 0.50000000000000 0.16666666666667 0.05434619683098 15.999 > 2 21 O 0.83333333333333 0.16666666666667 0.05434619683098 15.999 > 2 22 O 0.16666666666667 0.50000000000000 0.05434619683098 15.999 > 2 23 O 0.50000000000000 0.50000000000000 0.05434619683098 15.999 > 2 24 O 0.83333333333333 0.50000000000000 0.05434619683098 15.999 > 2 25 O 0.16666666666667 0.83333333333333 0.05434619683098 15.999 > 2 26 O 0.50000000000000 0.83333333333333 0.05434619683098 15.999 > 2 27 O 0.83333333333333 0.83333333333333 0.05434619683098 15.999 > 2 28 O 0.16666666666667 0.16666666666667 0.55434619683098 15.999 > 2 29 O 0.50000000000000 0.16666666666667 0.55434619683098 15.999 > 2 30 O 0.83333333333333 0.16666666666667 0.55434619683098 15.999 > 2 31 O 0.16666666666667 0.50000000000000 0.55434619683098 15.999 > 2 32 O 0.50000000000000 0.50000000000000 0.55434619683098 15.999 > 2 33 O 0.83333333333333 0.50000000000000 0.55434619683098 15.999 > 2 34 O 0.16666666666667 0.83333333333333 0.55434619683098 15.999 > 2 35 O 0.50000000000000 0.83333333333333 0.55434619683098 15.999 > 2 36 O 0.83333333333333 0.83333333333333 0.55434619683098 15.999 > 2 37 O 0.16666666666667 0.16666666666667 0.44565380316902 15.999 > 1 38 O 0.50000000000000 0.16666666666667 0.44565380316902 15.999 > 1 39 O 0.83333333333333 0.16666666666667 0.44565380316902 15.999 > 1 40 O 0.16666666666667 0.50000000000000 0.44565380316902 15.999 > 1 41 O 0.50000000000000 0.50000000000000 0.44565380316902 15.999 > 1 42 O 0.83333333333333 0.50000000000000 0.44565380316902 15.999 > 1 43 O 0.16666666666667 0.83333333333333 0.44565380316902 15.999 > 1 44 O 0.50000000000000 0.83333333333333 0.44565380316902 15.999 > 1 45 O 0.83333333333333 0.83333333333333 0.44565380316902 15.999 > 1 46 O 0.16666666666667 0.16666666666667 0.94565380316902 15.999 > 1 47 O 0.50000000000000 0.16666666666667 0.94565380316902 15.999 > 1 48 O 0.83333333333333 0.16666666666667 0.94565380316902 15.999 > 1 49 O 0.16666666666667 0.50000000000000 0.94565380316902 15.999 > 1 50 O 0.50000000000000 0.50000000000000 0.94565380316902 15.999 > 1 51 O 0.83333333333333 0.50000000000000 0.94565380316902 15.999 > 1 52 O 0.16666666666667 0.83333333333333 0.94565380316902 15.999 > 1 53 O 0.50000000000000 0.83333333333333 0.94565380316902 15.999 > 1 54 O 0.83333333333333 0.83333333333333 0.94565380316902 15.999 > 1 55 O 0.00000000000000 0.00000000000000 0.30434619683098 15.999 > 2 56 O 0.33333333333333 0.00000000000000 0.30434619683098 15.999 > 2 57 O 0.66666666666667 0.00000000000000 0.30434619683098 15.999 > 2 58 O 0.00000000000000 0.33333333333333 0.30434619683098 15.999 > 2 59 O 0.33333333333333 0.33333333333333 0.30434619683098 15.999 > 2 60 O 0.66666666666667 0.33333333333333 0.30434619683098 15.999 > 2 61 O 0.00000000000000 0.66666666666667 0.30434619683098 15.999 > 2 62 O 0.33333333333333 0.66666666666667 0.30434619683098 15.999 > 2 63 O 0.66666666666667 0.66666666666667 0.30434619683098 15.999 > 2 64 O 0.00000000000000 0.00000000000000 0.80434619683098 15.999 > 2 65 O 0.33333333333333 0.00000000000000 0.80434619683098 15.999 > 2 66 O 0.66666666666667 0.00000000000000 0.80434619683098 15.999 > 2 67 O 0.00000000000000 0.33333333333333 0.80434619683098 15.999 > 2 68 O 0.33333333333333 0.33333333333333 0.80434619683098 15.999 > 2 69 O 0.66666666666667 0.33333333333333 0.80434619683098 15.999 > 2 70 O 0.00000000000000 0.66666666666667 0.80434619683098 15.999 > 2 71 O 0.33333333333333 0.66666666666667 0.80434619683098 15.999 > 2 72 O 0.66666666666667 0.66666666666667 0.80434619683098 15.999 > 2 *73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 3 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 3 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 3 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 3 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 3 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 3 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 3 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 3 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 3 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 3 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 3 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 3 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 3 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 3 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 3 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 3 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 3 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 3 91 Ba 0.16666666666667 0.16666666666667 0.25000000000000 137.327 > 3 92 Ba 0.50000000000000 0.16666666666667 0.25000000000000 137.327 > 3 93 Ba 0.83333333333333 0.16666666666667 0.25000000000000 137.327 > 3 94 Ba 0.16666666666667 0.50000000000000 0.25000000000000 137.327 > 3 95 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 3 96 Ba 0.83333333333333 0.50000000000000 0.25000000000000 137.327 > 3 97 Ba 0.16666666666667 0.83333333333333 0.25000000000000 137.327 > 3 98 Ba 0.50000000000000 0.83333333333333 0.25000000000000 137.327 > 3 99 Ba 0.83333333333333 0.83333333333333 0.25000000000000 137.327 > 3 100 Ba 0.16666666666667 0.16666666666667 0.75000000000000 137.327 > 3 101 Ba 0.50000000000000 0.16666666666667 0.75000000000000 137.327 > 3 102 Ba 0.83333333333333 0.16666666666667 0.75000000000000 137.327 > 3 103 Ba 0.16666666666667 0.50000000000000 0.75000000000000 137.327 > 3 104 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 3 105 Ba 0.83333333333333 0.50000000000000 0.75000000000000 137.327 > 3 106 Ba 0.16666666666667 0.83333333333333 0.75000000000000 137.327 > 3 107 Ba 0.50000000000000 0.83333333333333 0.75000000000000 137.327 > 3 108 Ba 0.83333333333333 0.83333333333333 0.75000000000000 137.327 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5764307 0.0000000 0.0000000 0.0000000 3.5764307 0.0000000 0.0000000 0.0000000 3.8017929 -------------------------- Born effective charges -------------------------- 1 O -1.4574393 0.0000000 0.0000000 0.0000000 -1.4574393 0.0000000 0.0000000 0.0000000 -1.4117156 2 O -1.4574393 0.0000000 0.0000000 0.0000000 -1.4574393 0.0000000 0.0000000 0.0000000 -1.4117156 3 Ba 2.9148787 0.0000000 0.0000000 0.0000000 2.9148787 0.0000000 0.0000000 0.0000000 2.8234312 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 2088/2088 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 146 Number of blocks in projector: 146 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 12 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: - (146, 142), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (12, 12), data: True |-- (34, 34), data: True |-- (42, 40), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.045 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.050 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 2088/2088 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 146 Number of blocks in projector: 146 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 12 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: - (146, 142), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (12, 12), data: True |-- (34, 34), data: True |-- (42, 40), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:43:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:43:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.902706640000000 1.902706640000000 3.408274360000000 b 1.902706640000000 -1.902706640000000 3.408274360000000 c 1.902706640000000 1.902706640000000 -3.408274360000000 Atomic positions (fractional): 1 O 0.39130760633804 0.39130760633804 0.00000000000000 15.999 2 O 0.60869239366196 0.60869239366196 0.00000000000000 15.999 3 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.416239839999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.416239839999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.633097440000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.19565380316902 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.19565380316902 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.19565380316902 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.19565380316902 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.19565380316902 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.19565380316902 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.19565380316902 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.19565380316902 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.19565380316902 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.69565380316902 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.69565380316902 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.69565380316902 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.69565380316902 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.69565380316902 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.69565380316902 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.69565380316902 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.69565380316902 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.69565380316902 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.05434619683098 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.05434619683098 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.05434619683098 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.05434619683098 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.05434619683098 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.05434619683098 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.05434619683098 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.05434619683098 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.05434619683098 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.55434619683098 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.55434619683098 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.55434619683098 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.55434619683098 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.55434619683098 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.55434619683098 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.55434619683098 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.55434619683098 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.55434619683098 15.999 > 19 37 O 0.16666666666667 0.16666666666667 0.44565380316902 15.999 > 1 38 O 0.50000000000000 0.16666666666667 0.44565380316902 15.999 > 1 39 O 0.83333333333333 0.16666666666667 0.44565380316902 15.999 > 1 40 O 0.16666666666667 0.50000000000000 0.44565380316902 15.999 > 1 41 O 0.50000000000000 0.50000000000000 0.44565380316902 15.999 > 1 42 O 0.83333333333333 0.50000000000000 0.44565380316902 15.999 > 1 43 O 0.16666666666667 0.83333333333333 0.44565380316902 15.999 > 1 44 O 0.50000000000000 0.83333333333333 0.44565380316902 15.999 > 1 45 O 0.83333333333333 0.83333333333333 0.44565380316902 15.999 > 1 46 O 0.16666666666667 0.16666666666667 0.94565380316902 15.999 > 1 47 O 0.50000000000000 0.16666666666667 0.94565380316902 15.999 > 1 48 O 0.83333333333333 0.16666666666667 0.94565380316902 15.999 > 1 49 O 0.16666666666667 0.50000000000000 0.94565380316902 15.999 > 1 50 O 0.50000000000000 0.50000000000000 0.94565380316902 15.999 > 1 51 O 0.83333333333333 0.50000000000000 0.94565380316902 15.999 > 1 52 O 0.16666666666667 0.83333333333333 0.94565380316902 15.999 > 1 53 O 0.50000000000000 0.83333333333333 0.94565380316902 15.999 > 1 54 O 0.83333333333333 0.83333333333333 0.94565380316902 15.999 > 1 55 O 0.00000000000000 0.00000000000000 0.30434619683098 15.999 > 19 56 O 0.33333333333333 0.00000000000000 0.30434619683098 15.999 > 19 57 O 0.66666666666667 0.00000000000000 0.30434619683098 15.999 > 19 58 O 0.00000000000000 0.33333333333333 0.30434619683098 15.999 > 19 59 O 0.33333333333333 0.33333333333333 0.30434619683098 15.999 > 19 60 O 0.66666666666667 0.33333333333333 0.30434619683098 15.999 > 19 61 O 0.00000000000000 0.66666666666667 0.30434619683098 15.999 > 19 62 O 0.33333333333333 0.66666666666667 0.30434619683098 15.999 > 19 63 O 0.66666666666667 0.66666666666667 0.30434619683098 15.999 > 19 64 O 0.00000000000000 0.00000000000000 0.80434619683098 15.999 > 19 65 O 0.33333333333333 0.00000000000000 0.80434619683098 15.999 > 19 66 O 0.66666666666667 0.00000000000000 0.80434619683098 15.999 > 19 67 O 0.00000000000000 0.33333333333333 0.80434619683098 15.999 > 19 68 O 0.33333333333333 0.33333333333333 0.80434619683098 15.999 > 19 69 O 0.66666666666667 0.33333333333333 0.80434619683098 15.999 > 19 70 O 0.00000000000000 0.66666666666667 0.80434619683098 15.999 > 19 71 O 0.33333333333333 0.66666666666667 0.80434619683098 15.999 > 19 72 O 0.66666666666667 0.66666666666667 0.80434619683098 15.999 > 19 73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 73 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 73 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 73 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 73 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 73 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 73 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 73 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 73 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 73 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 73 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 73 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 73 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 73 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 73 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 73 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 73 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 73 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 73 91 Ba 0.16666666666667 0.16666666666667 0.25000000000000 137.327 > 73 92 Ba 0.50000000000000 0.16666666666667 0.25000000000000 137.327 > 73 93 Ba 0.83333333333333 0.16666666666667 0.25000000000000 137.327 > 73 94 Ba 0.16666666666667 0.50000000000000 0.25000000000000 137.327 > 73 95 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 73 96 Ba 0.83333333333333 0.50000000000000 0.25000000000000 137.327 > 73 97 Ba 0.16666666666667 0.83333333333333 0.25000000000000 137.327 > 73 98 Ba 0.50000000000000 0.83333333333333 0.25000000000000 137.327 > 73 99 Ba 0.83333333333333 0.83333333333333 0.25000000000000 137.327 > 73 100 Ba 0.16666666666667 0.16666666666667 0.75000000000000 137.327 > 73 101 Ba 0.50000000000000 0.16666666666667 0.75000000000000 137.327 > 73 102 Ba 0.83333333333333 0.16666666666667 0.75000000000000 137.327 > 73 103 Ba 0.16666666666667 0.50000000000000 0.75000000000000 137.327 > 73 104 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 73 105 Ba 0.83333333333333 0.50000000000000 0.75000000000000 137.327 > 73 106 Ba 0.16666666666667 0.83333333333333 0.75000000000000 137.327 > 73 107 Ba 0.50000000000000 0.83333333333333 0.75000000000000 137.327 > 73 108 Ba 0.83333333333333 0.83333333333333 0.75000000000000 137.327 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5764307 0.0000000 0.0000000 0.0000000 3.5764307 0.0000000 0.0000000 0.0000000 3.8017929 -------------------------- Born effective charges -------------------------- 1 O -1.4574393 0.0000000 0.0000000 0.0000000 -1.4574393 0.0000000 0.0000000 0.0000000 -1.4117156 2 O -1.4574393 0.0000000 0.0000000 0.0000000 -1.4574393 0.0000000 0.0000000 0.0000000 -1.4117156 3 Ba 2.9148787 0.0000000 0.0000000 0.0000000 2.9148787 0.0000000 0.0000000 0.0000000 2.8234312 ---------------------------------------------------------------------------- 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:43:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:43:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.902706640000000 1.902706640000000 3.408274360000000 b 1.902706640000000 -1.902706640000000 3.408274360000000 c 1.902706640000000 1.902706640000000 -3.408274360000000 Atomic positions (fractional): 1 O 0.39130760633804 0.39130760633804 0.00000000000000 15.999 2 O 0.60869239366196 0.60869239366196 0.00000000000000 15.999 3 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.416239839999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.416239839999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.633097440000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.19565380316902 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.19565380316902 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.19565380316902 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.19565380316902 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.19565380316902 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.19565380316902 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.19565380316902 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.19565380316902 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.19565380316902 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.69565380316902 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.69565380316902 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.69565380316902 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.69565380316902 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.69565380316902 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.69565380316902 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.69565380316902 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.69565380316902 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.69565380316902 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.05434619683098 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.05434619683098 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.05434619683098 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.05434619683098 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.05434619683098 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.05434619683098 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.05434619683098 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.05434619683098 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.05434619683098 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.55434619683098 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.55434619683098 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.55434619683098 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.55434619683098 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.55434619683098 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.55434619683098 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.55434619683098 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.55434619683098 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.55434619683098 15.999 > 19 37 O 0.16666666666667 0.16666666666667 0.44565380316902 15.999 > 1 38 O 0.50000000000000 0.16666666666667 0.44565380316902 15.999 > 1 39 O 0.83333333333333 0.16666666666667 0.44565380316902 15.999 > 1 40 O 0.16666666666667 0.50000000000000 0.44565380316902 15.999 > 1 41 O 0.50000000000000 0.50000000000000 0.44565380316902 15.999 > 1 42 O 0.83333333333333 0.50000000000000 0.44565380316902 15.999 > 1 43 O 0.16666666666667 0.83333333333333 0.44565380316902 15.999 > 1 44 O 0.50000000000000 0.83333333333333 0.44565380316902 15.999 > 1 45 O 0.83333333333333 0.83333333333333 0.44565380316902 15.999 > 1 46 O 0.16666666666667 0.16666666666667 0.94565380316902 15.999 > 1 47 O 0.50000000000000 0.16666666666667 0.94565380316902 15.999 > 1 48 O 0.83333333333333 0.16666666666667 0.94565380316902 15.999 > 1 49 O 0.16666666666667 0.50000000000000 0.94565380316902 15.999 > 1 50 O 0.50000000000000 0.50000000000000 0.94565380316902 15.999 > 1 51 O 0.83333333333333 0.50000000000000 0.94565380316902 15.999 > 1 52 O 0.16666666666667 0.83333333333333 0.94565380316902 15.999 > 1 53 O 0.50000000000000 0.83333333333333 0.94565380316902 15.999 > 1 54 O 0.83333333333333 0.83333333333333 0.94565380316902 15.999 > 1 55 O 0.00000000000000 0.00000000000000 0.30434619683098 15.999 > 19 56 O 0.33333333333333 0.00000000000000 0.30434619683098 15.999 > 19 57 O 0.66666666666667 0.00000000000000 0.30434619683098 15.999 > 19 58 O 0.00000000000000 0.33333333333333 0.30434619683098 15.999 > 19 59 O 0.33333333333333 0.33333333333333 0.30434619683098 15.999 > 19 60 O 0.66666666666667 0.33333333333333 0.30434619683098 15.999 > 19 61 O 0.00000000000000 0.66666666666667 0.30434619683098 15.999 > 19 62 O 0.33333333333333 0.66666666666667 0.30434619683098 15.999 > 19 63 O 0.66666666666667 0.66666666666667 0.30434619683098 15.999 > 19 64 O 0.00000000000000 0.00000000000000 0.80434619683098 15.999 > 19 65 O 0.33333333333333 0.00000000000000 0.80434619683098 15.999 > 19 66 O 0.66666666666667 0.00000000000000 0.80434619683098 15.999 > 19 67 O 0.00000000000000 0.33333333333333 0.80434619683098 15.999 > 19 68 O 0.33333333333333 0.33333333333333 0.80434619683098 15.999 > 19 69 O 0.66666666666667 0.33333333333333 0.80434619683098 15.999 > 19 70 O 0.00000000000000 0.66666666666667 0.80434619683098 15.999 > 19 71 O 0.33333333333333 0.66666666666667 0.80434619683098 15.999 > 19 72 O 0.66666666666667 0.66666666666667 0.80434619683098 15.999 > 19 73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 73 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 73 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 73 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 73 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 73 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 73 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 73 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 73 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 73 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 73 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 73 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 73 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 73 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 73 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 73 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 73 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 73 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 73 91 Ba 0.16666666666667 0.16666666666667 0.25000000000000 137.327 > 73 92 Ba 0.50000000000000 0.16666666666667 0.25000000000000 137.327 > 73 93 Ba 0.83333333333333 0.16666666666667 0.25000000000000 137.327 > 73 94 Ba 0.16666666666667 0.50000000000000 0.25000000000000 137.327 > 73 95 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 73 96 Ba 0.83333333333333 0.50000000000000 0.25000000000000 137.327 > 73 97 Ba 0.16666666666667 0.83333333333333 0.25000000000000 137.327 > 73 98 Ba 0.50000000000000 0.83333333333333 0.25000000000000 137.327 > 73 99 Ba 0.83333333333333 0.83333333333333 0.25000000000000 137.327 > 73 100 Ba 0.16666666666667 0.16666666666667 0.75000000000000 137.327 > 73 101 Ba 0.50000000000000 0.16666666666667 0.75000000000000 137.327 > 73 102 Ba 0.83333333333333 0.16666666666667 0.75000000000000 137.327 > 73 103 Ba 0.16666666666667 0.50000000000000 0.75000000000000 137.327 > 73 104 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 73 105 Ba 0.83333333333333 0.50000000000000 0.75000000000000 137.327 > 73 106 Ba 0.16666666666667 0.83333333333333 0.75000000000000 137.327 > 73 107 Ba 0.50000000000000 0.83333333333333 0.75000000000000 137.327 > 73 108 Ba 0.83333333333333 0.83333333333333 0.75000000000000 137.327 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5764307 0.0000000 0.0000000 0.0000000 3.5764307 0.0000000 0.0000000 0.0000000 3.8017929 -------------------------- Born effective charges -------------------------- 1 O -1.4574393 0.0000000 0.0000000 0.0000000 -1.4574393 0.0000000 0.0000000 0.0000000 -1.4117156 2 O -1.4574393 0.0000000 0.0000000 0.0000000 -1.4574393 0.0000000 0.0000000 0.0000000 -1.4117156 3 Ba 2.9148787 0.0000000 0.0000000 0.0000000 2.9148787 0.0000000 0.0000000 0.0000000 2.8234312 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 13 182 ] Grid generation matrix: [ 0 13 13 ] [ 13 0 13 ] [ 7 7 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.13, Number of G-points: 291, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/224) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 27.548 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/224) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 13.838 13.838 0.000) 19.570 0.623 ( 14.492 14.492 0.000) 20.494 1.493 ( 34.935 34.935 0.000) 49.405 4.635 ( -12.869 -12.869 0.000) 18.200 5.006 ( 3.138 3.138 0.000) 4.438 5.013 ( 4.857 4.857 0.000) 6.869 5.228 ( 4.127 4.127 0.000) 5.836 10.235 ( -4.237 -4.237 0.000) 5.991 27.541 ( -0.318 -0.318 0.000) 0.449 ======================= Grid point 2 (3/224) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 15.095 15.095 0.000) 21.347 1.144 ( 11.116 11.116 0.000) 15.721 2.754 ( 26.738 26.738 0.000) 37.813 4.006 ( -15.752 -15.752 0.000) 22.277 5.131 ( 2.394 2.394 0.000) 3.385 5.302 ( 9.349 9.349 0.000) 13.222 5.455 ( 6.854 6.854 0.000) 9.692 9.924 ( -11.729 -11.729 0.000) 16.587 27.526 ( -0.357 -0.357 0.000) 0.504 ======================= Grid point 3 (4/224) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 8.920 8.920 0.000) 12.614 1.717 ( 13.816 13.816 0.000) 19.539 3.601 ( -1.726 -1.726 0.000) 2.441 3.610 ( 15.244 15.244 0.000) 21.559 5.177 ( -0.005 -0.005 0.000) 0.007 5.751 ( 12.500 12.500 0.000) 17.678 5.755 ( 7.596 7.596 0.000) 10.742 9.255 ( -21.366 -21.366 0.000) 30.217 27.516 ( -0.084 -0.084 0.000) 0.119 ======================= Grid point 4 (5/224) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 7.843 7.843 0.000) 11.092 2.201 ( 9.826 9.826 0.000) 13.897 3.922 ( 16.180 16.180 0.000) 22.883 3.973 ( 2.764 2.764 0.000) 3.908 5.163 ( -0.174 -0.174 0.000) 0.246 6.043 ( 6.403 6.403 0.000) 9.055 6.276 ( 12.930 12.930 0.000) 18.286 8.243 ( -27.518 -27.518 0.000) 38.916 27.520 ( 0.260 0.260 0.000) 0.367 ======================= Grid point 5 (6/224) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 4.361 4.361 0.000) 6.168 2.501 ( 5.073 5.073 0.000) 7.174 3.860 ( -7.536 -7.536 0.000) 10.658 4.700 ( 19.409 19.409 0.000) 27.448 5.186 ( 1.273 1.273 0.000) 1.800 6.253 ( 3.808 3.808 0.000) 5.385 6.748 ( 9.811 9.811 0.000) 13.875 7.174 ( -23.205 -23.205 0.000) 32.817 27.534 ( 0.380 0.380 0.000) 0.537 ======================= Grid point 6 (7/224) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 1.323 1.323 0.000) 1.871 2.627 ( 1.409 1.409 0.000) 1.992 3.516 ( -6.546 -6.546 0.000) 9.257 5.240 ( 0.953 0.953 0.000) 1.348 5.298 ( 8.401 8.401 0.000) 11.881 6.347 ( 0.942 0.942 0.000) 1.332 6.513 ( -8.513 -8.513 0.000) 12.040 7.028 ( 3.666 3.666 0.000) 5.184 27.546 ( 0.176 0.176 0.000) 0.249 ======================= Grid point 13 (8/224) ======================= q-point: ( 0.15 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -0.000 14.820 20.454) 25.258 1.234 ( -0.000 22.353 5.956) 23.133 2.050 ( -0.000 40.834 16.066) 43.881 4.592 ( 0.000 -11.993 -3.059) 12.377 4.806 ( 0.000 -3.248 -2.102) 3.868 5.234 ( -0.000 9.050 6.529) 11.159 5.311 ( -0.000 8.935 1.187) 9.014 10.038 ( 0.000 -3.772 -9.194) 9.937 27.518 ( 0.000 -0.602 -1.327) 1.457 ======================= Grid point 14 (9/224) ======================= q-point: ( 0.15 -0.01 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 1.337 14.703 12.723) 19.489 1.642 ( 0.212 20.271 6.028) 21.149 2.994 ( 11.637 33.037 8.832) 36.123 4.057 ( -15.575 -15.092 1.974) 21.778 4.948 ( 14.333 -1.448 -6.013) 15.611 5.451 ( 0.411 10.021 7.822) 12.719 5.551 ( 2.658 11.476 0.021) 11.780 9.834 ( -7.140 -10.615 -3.599) 13.289 27.505 ( -0.088 -0.488 -1.377) 1.464 ======================= Grid point 15 (10/224) ======================= q-point: ( 0.15 -0.01 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 1.856 12.539 8.555) 15.292 2.082 ( 3.800 18.378 5.054) 19.435 3.575 ( 0.404 2.178 1.676) 2.778 3.790 ( 4.824 13.649 8.626) 16.851 5.234 ( 8.811 4.151 -9.959) 13.930 5.662 ( 7.081 5.337 10.191) 13.508 5.854 ( 3.055 12.168 -0.746) 12.568 9.286 ( -19.341 -17.264 1.254) 25.956 27.498 ( 0.084 -0.134 -1.347) 1.357 ======================= Grid point 16 (11/224) ======================= q-point: ( 0.15 -0.01 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 2.084 11.480 5.181) 12.766 2.500 ( 3.579 14.920 4.720) 16.053 3.871 ( 14.284 11.042 2.736) 18.261 4.068 ( 1.357 6.365 6.731) 9.363 5.402 ( -5.519 10.098 -5.775) 12.875 6.012 ( 21.420 -0.438 4.570) 21.907 6.143 ( 1.825 11.035 -1.295) 11.259 8.393 ( -29.193 -20.463 5.793) 36.118 27.503 ( 0.310 0.252 -1.385) 1.441 ======================= Grid point 17 (12/224) ======================= q-point: ( 0.15 -0.01 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -0.541 8.466 2.797) 8.933 2.816 ( -0.366 13.148 4.866) 14.024 3.857 ( -10.657 -5.685 1.557) 12.179 4.663 ( 22.686 13.964 5.093) 27.122 5.482 ( -9.066 13.224 -3.578) 16.427 6.358 ( -0.030 8.273 -1.198) 8.359 6.424 ( 22.574 -4.729 0.351) 23.067 7.406 ( -28.790 -15.384 10.076) 34.162 27.517 ( 0.343 0.405 -1.498) 1.589 ======================= Grid point 18 (13/224) ======================= q-point: ( 0.15 -0.01 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( -2.991 5.507 1.970) 6.569 3.023 ( -7.261 14.731 6.403) 17.627 3.483 ( -7.847 -7.507 -0.780) 10.887 5.222 ( 12.206 3.098 2.349) 12.810 5.564 ( -11.640 14.613 -4.700) 19.264 6.474 ( -1.387 4.870 0.587) 5.098 6.661 ( 11.373 -10.488 -0.535) 15.480 6.767 ( -9.877 -2.708 12.650) 16.276 27.529 ( 0.108 0.232 -1.598) 1.618 ======================= Grid point 25 (14/224) ======================= q-point: ( 0.15 -0.01 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -10.858 10.858 14.865) 21.372 1.032 ( -9.653 9.653 25.274) 28.726 1.666 ( -29.202 29.202 18.259) 45.154 4.632 ( 11.318 -11.318 -1.178) 16.050 4.858 ( -3.089 3.089 -6.196) 7.582 5.196 ( -4.638 4.638 9.520) 11.561 5.201 ( -5.058 5.058 0.785) 7.196 10.056 ( -0.875 0.875 -13.149) 13.207 27.525 ( 0.400 -0.400 -1.195) 1.323 ======================= Grid point 26 (15/224) ======================= q-point: ( 0.30 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( -0.000 9.911 2.296) 10.173 2.002 ( -0.000 9.162 12.956) 15.868 3.854 ( -0.000 31.418 12.266) 33.727 3.912 ( 0.000 -17.060 -1.158) 17.099 4.576 ( 0.000 -5.701 -2.017) 6.047 5.782 ( -0.000 10.828 1.973) 11.006 5.823 ( -0.000 11.660 5.140) 12.743 9.664 ( 0.000 -6.585 -3.477) 7.446 27.466 ( 0.000 -0.364 -1.307) 1.356 ======================= Grid point 27 (16/224) ======================= q-point: ( 0.30 -0.01 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 0.971 8.048 6.715) 10.526 2.234 ( 7.287 7.382 1.594) 10.494 3.599 ( 2.281 -7.163 3.826) 8.435 4.380 ( -2.854 20.247 9.834) 22.689 4.650 ( 16.984 -6.243 -4.883) 18.742 5.983 ( -1.866 8.902 1.693) 9.252 6.051 ( 0.809 11.017 0.334) 11.052 9.386 ( -12.193 -9.432 2.603) 15.634 27.463 ( 0.086 0.008 -1.455) 1.458 ======================= Grid point 28 (17/224) ======================= q-point: ( 0.30 -0.01 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( 0.755 8.089 2.950) 8.644 2.560 ( 11.904 4.890 0.245) 12.871 3.848 ( 20.557 7.150 7.923) 23.162 4.511 ( -10.955 6.563 7.729) 14.928 4.937 ( 22.763 -6.807 -9.259) 25.500 6.074 ( -2.326 5.360 2.771) 6.467 6.286 ( 1.197 9.476 -4.297) 10.473 8.806 ( -24.421 -9.680 8.995) 27.767 27.470 ( 0.204 0.356 -1.688) 1.737 ======================= Grid point 29 (18/224) ======================= q-point: ( 0.30 -0.01 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( -1.215 6.037 -1.166) 6.267 2.888 ( 11.793 3.364 -0.458) 12.272 4.212 ( -16.575 -2.196 6.713) 18.017 4.556 ( 24.325 8.003 7.293) 26.626 5.235 ( 20.625 -8.219 -12.752) 25.604 6.135 ( 0.931 2.277 0.897) 2.618 6.459 ( 0.705 5.289 -5.431) 7.614 8.115 ( -28.669 -2.238 15.182) 32.518 27.483 ( 0.167 0.494 -1.971) 2.039 ======================= Grid point 30 (19/224) ======================= q-point: (-0.70 -0.01 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( -2.815 4.141 -3.325) 6.011 3.143 ( 9.061 -0.352 -3.394) 9.683 3.810 ( -15.226 0.314 7.870) 17.142 5.057 ( 13.872 -0.455 4.620) 14.628 5.412 ( 16.041 -11.303 -15.728) 25.149 6.191 ( 2.912 -1.103 -1.804) 3.599 6.523 ( 0.523 0.309 -2.981) 3.042 7.674 ( -22.451 11.274 19.284) 31.671 27.493 ( -0.066 0.358 -2.172) 2.203 ======================= Grid point 36 (20/224) ======================= q-point: ( 0.30 -0.01 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( -16.684 2.008 9.192) 19.154 1.851 ( -8.531 3.083 15.223) 17.721 3.241 ( -30.091 6.973 13.773) 33.820 4.101 ( 13.509 -10.559 1.938) 17.255 4.810 ( 0.626 9.089 -6.775) 11.353 5.585 ( -10.292 1.631 4.212) 11.239 5.642 ( -7.431 4.518 9.469) 12.857 9.711 ( 5.445 -5.695 -8.415) 11.527 27.475 ( 0.559 -0.127 -1.193) 1.324 ======================= Grid point 37 (21/224) ======================= q-point: ( 0.30 -0.01 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -12.941 12.941 14.066) 23.082 1.792 ( -5.347 5.347 18.508) 19.993 3.024 ( -20.566 20.566 12.729) 31.748 4.123 ( 11.977 -11.977 3.771) 17.353 4.873 ( -3.975 3.975 -6.176) 8.351 5.492 ( -6.248 6.248 4.367) 9.856 5.648 ( -6.773 6.773 9.887) 13.766 9.703 ( 5.990 -5.990 -10.527) 13.512 27.480 ( 0.432 -0.432 -1.136) 1.290 ======================= Grid point 39 (22/224) ======================= q-point: ( 0.45 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( -0.000 1.181 -0.202) 1.198 2.424 ( -0.000 3.186 2.792) 4.236 3.410 ( 0.000 -4.925 0.465) 4.947 4.337 ( 0.000 -2.416 -0.663) 2.505 4.898 ( -0.000 8.126 4.462) 9.270 6.111 ( -0.000 4.033 -1.717) 4.383 6.222 ( -0.000 3.426 1.226) 3.639 9.442 ( 0.000 -2.891 1.503) 3.259 27.440 ( 0.000 0.050 -0.584) 0.586 ======================= Grid point 40 (23/224) ======================= q-point: (-0.55 -0.02 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( 10.114 -0.574 -0.447) 10.140 2.499 ( 0.668 3.463 -3.860) 5.228 3.595 ( 18.838 3.032 1.439) 19.135 4.413 ( 9.558 -0.524 0.817) 9.607 4.849 ( -6.830 -5.677 2.475) 9.220 6.155 ( -1.384 0.948 -4.884) 5.164 6.267 ( 1.705 0.238 -3.188) 3.623 9.253 ( -12.770 -2.181 7.061) 14.754 27.445 ( 0.061 0.351 -0.979) 1.042 ======================= Grid point 41 (24/224) ======================= q-point: (-0.55 -0.02 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( 5.553 -1.330 -3.255) 6.572 2.610 ( 7.678 -0.059 -7.442) 10.693 4.096 ( 23.023 -1.987 -5.552) 23.766 4.455 ( -8.670 -12.088 2.324) 15.056 4.674 ( 13.323 0.467 4.344) 14.022 6.107 ( -0.911 -2.338 -5.183) 5.758 6.308 ( 3.168 -1.331 -8.090) 8.789 8.911 ( -19.019 2.433 11.703) 22.464 27.455 ( -0.001 0.512 -1.351) 1.445 ======================= Grid point 42 (25/224) ======================= q-point: (-0.55 -0.02 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( 0.138 0.253 -8.454) 8.459 2.731 ( 10.674 -7.894 -8.134) 15.569 4.038 ( -1.814 -8.867 0.508) 9.065 4.429 ( 15.999 -9.659 -10.216) 21.299 4.911 ( 9.870 -3.125 5.610) 11.775 6.056 ( 1.130 -2.480 -7.187) 7.686 6.339 ( 4.310 -3.221 -6.593) 8.510 8.664 ( -16.710 10.101 14.231) 24.161 27.463 ( -0.218 0.450 -1.579) 1.657 ======================= Grid point 47 (26/224) ======================= q-point: ( 0.45 -0.02 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( -4.423 9.625 1.352) 10.679 2.362 ( -3.073 0.027 9.335) 9.828 3.673 ( 6.818 8.573 2.799) 11.306 4.521 ( -2.388 8.132 -2.505) 8.838 4.568 ( -12.048 -0.828 2.909) 12.422 6.016 ( -5.521 0.322 3.458) 6.523 6.120 ( -6.533 0.869 4.752) 8.125 9.382 ( 3.672 -11.215 -3.712) 12.371 27.443 ( 0.240 0.035 -0.251) 0.349 ======================= Grid point 48 (27/224) ======================= q-point: ( 0.45 -0.02 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( -4.002 2.089 9.842) 10.828 2.334 ( -9.727 9.565 9.001) 16.344 3.851 ( -5.226 3.988 8.788) 10.974 4.142 ( -12.230 1.941 5.704) 13.633 4.847 ( -0.406 10.941 -8.239) 13.703 5.899 ( -7.294 1.774 4.568) 8.787 6.067 ( -4.349 5.440 9.012) 11.390 9.212 ( 7.455 -14.823 -7.528) 18.220 27.449 ( 0.373 -0.076 -0.030) 0.382 ======================= Grid point 49 (28/224) ======================= q-point: ( 0.45 -0.02 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( -2.354 2.354 12.334) 12.776 2.302 ( -12.056 12.056 11.953) 20.822 3.773 ( -8.367 8.367 6.930) 13.712 4.103 ( -4.602 4.602 7.928) 10.257 4.935 ( -5.272 5.272 -5.341) 9.171 5.838 ( -5.135 5.135 5.442) 9.074 6.100 ( -5.975 5.975 7.678) 11.417 9.133 ( 12.278 -12.278 -8.960) 19.539 27.453 ( 0.280 -0.280 0.048) 0.399 ======================= Grid point 52 (29/224) ======================= q-point: (-0.41 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( 0.000 -3.868 -0.996) 3.994 2.363 ( 0.000 -2.945 -9.247) 9.704 3.587 ( -0.000 12.187 0.988) 12.227 4.402 ( -0.000 3.192 2.330) 3.952 4.606 ( 0.000 -19.584 -6.025) 20.490 6.014 ( 0.000 -5.431 -4.181) 6.854 6.112 ( 0.000 -7.303 -3.503) 8.100 9.497 ( -0.000 2.326 4.150) 4.757 27.443 ( -0.000 0.274 0.227) 0.356 ======================= Grid point 53 (30/224) ======================= q-point: (-0.41 -0.02 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 8.468 -8.472 -3.300) 12.424 2.296 ( -0.117 -3.707 -14.497) 14.964 3.833 ( -2.040 6.074 -3.264) 7.190 4.113 ( 1.547 -21.018 -6.825) 22.152 4.621 ( 10.017 3.541 6.654) 12.537 5.884 ( -0.238 -7.525 -6.596) 10.010 5.980 ( 3.309 -6.895 -8.227) 11.232 9.446 ( -7.997 2.442 9.289) 12.498 27.451 ( -0.059 0.538 -0.070) 0.546 ======================= Grid point 54 (31/224) ======================= q-point: (-0.41 -0.02 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 10.176 -14.178 -10.352) 20.292 2.223 ( 1.786 -3.886 -14.507) 15.124 3.623 ( 6.432 -15.681 -8.606) 19.008 4.063 ( -0.888 3.207 -5.556) 6.477 4.816 ( 6.600 -2.450 6.319) 9.460 5.755 ( 2.935 -6.608 -7.635) 10.516 5.970 ( 6.584 -5.452 -9.103) 12.487 9.345 ( -8.500 5.377 12.380) 15.951 27.459 ( -0.314 0.560 -0.240) 0.686 ======================= Grid point 58 (32/224) ======================= q-point: (-0.41 -0.02 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 1.409 10.301 -0.498) 10.409 2.428 ( 3.456 0.377 -2.635) 4.362 3.583 ( -1.957 16.415 -2.451) 16.712 4.452 ( -3.205 10.980 2.739) 11.761 4.830 ( 7.550 -6.604 -4.231) 10.887 6.108 ( 3.519 -0.188 0.874) 3.630 6.227 ( 3.781 0.530 -1.047) 3.959 9.308 ( -3.316 -13.000 -1.738) 13.528 27.441 ( 0.057 0.074 0.597) 0.605 ======================= Grid point 59 (33/224) ======================= q-point: ( 0.59 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( 1.147 1.573 0.733) 2.080 2.596 ( 1.255 12.381 2.868) 12.771 4.098 ( 2.090 28.992 -1.214) 29.093 4.623 ( -4.420 -6.188 -1.622) 7.776 4.699 ( -2.513 8.637 0.615) 9.016 6.132 ( -0.116 -0.568 1.667) 1.765 6.307 ( 1.520 2.249 4.538) 5.288 8.886 ( -0.355 -22.932 -7.116) 24.013 27.447 ( 0.295 0.113 0.982) 1.032 ======================= Grid point 60 (34/224) ======================= q-point: ( 0.59 -0.02 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 0.629 -0.310 5.012) 5.061 2.840 ( -2.967 11.769 5.075) 13.155 4.210 ( -7.598 -12.147 -1.862) 14.448 4.618 ( -7.875 24.282 9.696) 27.306 4.953 ( -1.482 13.078 -4.216) 13.820 6.107 ( -2.414 1.189 2.679) 3.797 6.379 ( -0.657 3.972 6.021) 7.243 8.471 ( 8.245 -23.678 -10.897) 27.338 27.455 ( 0.339 0.008 1.285) 1.329 ======================= Grid point 61 (35/224) ======================= q-point: ( 0.59 -0.02 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( 0.393 -0.393 6.201) 6.226 2.923 ( -7.807 7.807 8.213) 13.761 3.989 ( 2.551 -2.551 -3.873) 5.293 4.773 ( -16.804 16.804 15.077) 28.144 5.077 ( -6.402 6.402 -4.122) 9.948 6.094 ( -2.723 2.723 3.537) 5.229 6.421 ( -3.478 3.478 4.030) 6.359 8.312 ( 17.460 -17.460 -12.170) 27.529 27.459 ( 0.194 -0.194 1.401) 1.427 ======================= Grid point 65 (36/224) ======================= q-point: (-0.26 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 0.000 -14.562 -4.770) 15.323 1.816 ( 0.000 -9.567 -18.058) 20.436 3.171 ( 0.000 -35.056 -16.023) 38.544 4.251 ( -0.000 15.735 2.392) 15.915 4.676 ( -0.000 3.900 3.438) 5.199 5.577 ( 0.000 -9.183 -5.852) 10.889 5.589 ( 0.000 -10.894 -7.230) 13.075 9.768 ( -0.000 3.420 9.195) 9.810 27.476 ( -0.000 0.646 1.155) 1.324 ======================= Grid point 66 (37/224) ======================= q-point: (-0.26 -0.03 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 1.054 -19.140 -12.553) 22.914 1.677 ( 6.212 -9.531 -17.840) 21.159 2.656 ( 14.275 -26.428 -20.249) 36.225 4.372 ( -11.632 12.554 0.168) 17.115 4.793 ( 4.177 -1.916 5.774) 7.380 5.404 ( 2.226 -7.190 -6.358) 9.853 5.510 ( 6.393 -5.800 -10.033) 13.236 9.777 ( -1.712 0.963 13.382) 13.525 27.488 ( -0.330 0.714 0.982) 1.258 ======================= Grid point 69 (38/224) ======================= q-point: (-0.26 -0.03 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 9.242 0.628 -12.336) 15.427 2.055 ( 10.676 6.326 -3.924) 13.015 3.736 ( 3.734 -6.703 -5.833) 9.638 3.942 ( 12.420 1.354 -8.530) 15.128 4.760 ( -4.232 14.601 6.303) 16.457 5.795 ( 9.648 1.408 -2.961) 10.190 5.823 ( 10.908 0.455 -5.786) 12.356 9.569 ( -8.332 -9.314 2.854) 12.819 27.466 ( -0.309 0.006 1.332) 1.367 ======================= Grid point 70 (39/224) ======================= q-point: (-0.26 -0.03 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 8.551 1.030 -8.151) 11.858 2.431 ( 8.426 10.483 -2.463) 13.673 3.732 ( 4.038 11.107 -8.261) 14.420 4.290 ( 14.479 -5.354 -8.427) 17.587 5.034 ( -2.447 17.744 10.340) 20.683 5.964 ( 5.231 1.531 -6.514) 8.494 6.075 ( 11.009 1.696 0.634) 11.157 9.035 ( -12.559 -21.965 -3.958) 25.610 27.465 ( 0.080 0.166 1.518) 1.529 ======================= Grid point 71 (40/224) ======================= q-point: (-0.26 -0.03 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( 7.092 0.218 -3.455) 7.891 2.791 ( 6.501 9.832 -2.005) 11.957 4.176 ( 6.150 -5.546 -7.177) 10.959 4.380 ( 8.458 14.791 -8.482) 19.033 5.319 ( -0.026 11.813 11.900) 16.767 6.111 ( 0.182 8.007 -4.116) 9.005 6.313 ( 8.671 1.823 2.258) 9.143 8.247 ( -10.650 -29.785 -10.356) 33.284 27.474 ( 0.335 0.259 1.768) 1.818 ======================= Grid point 72 (41/224) ======================= q-point: (-0.26 -0.03 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.469 ( 4.521 -1.206 -0.696) 4.731 3.086 ( 5.673 7.221 -0.605) 9.203 3.836 ( -2.627 -19.445 -5.106) 20.275 4.998 ( 6.276 18.330 -6.214) 20.347 5.497 ( 2.054 3.956 12.033) 12.832 6.277 ( -6.099 13.293 0.202) 14.627 6.481 ( 3.716 1.846 1.349) 4.363 7.543 ( 0.838 -26.639 -15.866) 31.017 27.486 ( 0.332 0.152 2.012) 2.045 ======================= Grid point 73 (42/224) ======================= q-point: ( 0.74 -0.03 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 2.440 -2.440 0.026) 3.451 3.277 ( -3.316 3.316 4.634) 6.592 3.520 ( 12.074 -12.074 -9.263) 19.426 5.248 ( -5.344 5.344 -2.830) 8.070 5.561 ( 0.875 -0.875 12.697) 12.757 6.359 ( -12.519 12.519 1.245) 17.748 6.532 ( -0.101 0.101 -0.249) 0.287 7.281 ( 15.401 -15.401 -18.086) 28.310 27.491 ( 0.108 -0.108 2.115) 2.121 ======================= Grid point 78 (43/224) ======================= q-point: (-0.11 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 0.000 -22.892 -11.978) 25.836 0.835 ( 0.000 -20.387 -18.647) 27.628 1.310 ( 0.000 -27.548 -34.017) 43.773 4.759 ( -0.000 4.323 4.891) 6.528 4.836 ( -0.000 -0.760 5.684) 5.735 5.114 ( 0.000 -2.737 -8.672) 9.094 5.162 ( 0.000 -5.789 -4.077) 7.080 10.022 ( -0.000 -6.490 14.634) 16.009 27.529 ( -0.000 0.568 1.046) 1.190 ======================= Grid point 80 (44/224) ======================= q-point: (-0.11 -0.03 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 22.908 -1.528 -10.255) 25.145 1.261 ( 14.101 3.668 -19.963) 24.715 2.316 ( 33.538 22.425 -10.971) 41.809 4.362 ( -14.675 -15.784 -0.933) 21.572 4.928 ( 2.989 5.709 7.048) 9.550 5.290 ( 5.919 5.859 -8.768) 12.093 5.348 ( 8.581 3.525 -1.208) 9.355 10.005 ( -5.891 -3.786 8.115) 10.719 27.515 ( -0.521 -0.226 1.358) 1.472 ======================= Grid point 81 (45/224) ======================= q-point: (-0.11 -0.03 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 11.543 5.570 -12.223) 17.711 1.660 ( 21.487 2.608 -9.525) 23.647 3.295 ( 21.197 16.356 -4.271) 27.112 3.792 ( -9.222 -9.287 -5.217) 14.090 5.118 ( 6.070 2.177 7.775) 10.101 5.564 ( 5.179 10.948 -8.890) 15.024 5.630 ( 9.966 5.225 -0.388) 11.260 9.615 ( -14.831 -14.459 2.010) 20.810 27.502 ( -0.308 -0.121 1.378) 1.417 ======================= Grid point 82 (46/224) ======================= q-point: (-0.11 -0.03 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 9.766 5.284 -9.058) 14.330 2.152 ( 18.481 4.048 -7.190) 20.239 3.676 ( 7.490 9.404 -2.592) 12.299 3.923 ( 8.428 7.243 -6.039) 12.648 5.221 ( 6.986 -4.564 2.929) 8.844 5.926 ( 9.262 5.973 -0.375) 11.027 5.973 ( 5.529 16.532 -2.916) 17.675 8.829 ( -22.135 -25.153 -2.953) 33.636 27.500 ( 0.062 0.157 1.366) 1.377 ======================= Grid point 83 (47/224) ======================= q-point: (-0.11 -0.03 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( 7.669 3.474 -5.966) 10.318 2.532 ( 14.131 0.561 -6.534) 15.579 3.953 ( -2.861 -2.513 -0.196) 3.813 4.346 ( 16.548 20.618 -6.378) 27.196 5.258 ( 8.291 -6.190 0.060) 10.347 6.190 ( 7.937 2.977 0.124) 8.478 6.440 ( 3.543 18.608 0.434) 18.947 7.796 ( -22.750 -28.773 -7.171) 37.375 27.510 ( 0.332 0.353 1.439) 1.519 ======================= Grid point 84 (48/224) ======================= q-point: (-0.11 -0.03 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 4.535 0.895 -4.950) 6.772 2.748 ( 11.807 -4.860 -6.437) 14.299 3.661 ( -9.814 -9.014 0.992) 13.363 5.068 ( 11.923 16.636 -3.423) 20.751 5.314 ( 9.387 -6.371 -0.191) 11.346 6.362 ( 5.462 0.801 -1.412) 5.698 6.809 ( -1.952 13.761 2.090) 14.056 6.908 ( -12.461 -19.024 -9.908) 24.806 27.524 ( 0.305 0.279 1.552) 1.606 ======================= Grid point 85 (49/224) ======================= q-point: (-0.11 -0.03 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 1.563 -1.563 -5.097) 5.555 2.820 ( 10.037 -10.037 -6.871) 15.770 3.419 ( -0.660 0.660 2.039) 2.242 5.351 ( 8.287 -8.287 0.170) 11.720 5.370 ( -2.341 2.341 -1.046) 3.471 6.465 ( 1.090 -1.090 -2.153) 2.649 6.522 ( 3.823 -3.823 -11.746) 12.931 6.954 ( -7.870 7.870 2.400) 11.386 27.530 ( 0.021 -0.021 1.605) 1.605 ======================= Grid point 92 (50/224) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( -0.000 22.167 0.000) 22.167 0.618 ( -0.000 29.379 0.000) 29.379 0.951 ( -0.000 46.693 0.000) 46.693 4.841 ( 0.000 -7.184 -0.000) 7.184 4.888 ( 0.000 -2.445 -0.000) 2.445 4.991 ( -0.000 5.709 0.000) 5.709 5.187 ( -0.000 4.591 0.000) 4.591 10.270 ( 0.000 -4.230 -0.000) 4.230 27.544 ( 0.000 -0.352 -0.000) 0.352 ======================= Grid point 93 (51/224) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 6.592 17.968 0.000) 19.139 1.038 ( -5.943 28.929 -0.000) 29.533 2.204 ( 25.787 34.919 0.000) 43.409 4.349 ( -17.489 -15.211 -0.000) 23.178 5.063 ( 13.860 0.198 0.000) 13.861 5.130 ( -1.746 8.871 -0.000) 9.041 5.354 ( 3.279 8.264 0.000) 8.891 10.096 ( -5.196 -9.238 -0.000) 10.599 27.532 ( -0.223 -0.520 -0.000) 0.566 ======================= Grid point 94 (52/224) ======================= q-point: ( 0.04 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 5.002 13.673 0.000) 14.559 1.555 ( 2.230 24.623 -0.000) 24.724 3.252 ( 19.131 22.447 0.000) 29.493 3.733 ( -11.197 -10.792 -0.000) 15.551 5.237 ( -5.215 8.053 -0.000) 9.594 5.432 ( 18.463 3.541 0.000) 18.799 5.631 ( 4.890 10.269 0.000) 11.374 9.634 ( -15.560 -16.638 -0.000) 22.780 27.518 ( -0.134 -0.340 -0.000) 0.365 ======================= Grid point 95 (53/224) ======================= q-point: ( 0.04 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 5.042 12.171 0.000) 13.174 2.071 ( 3.514 19.556 -0.000) 19.870 3.657 ( 9.065 6.864 0.000) 11.371 3.850 ( 8.566 8.695 0.000) 12.206 5.254 ( -7.975 7.622 -0.000) 11.032 5.912 ( 14.155 6.796 0.000) 15.702 5.952 ( 11.218 8.403 0.000) 14.016 8.794 ( -26.178 -23.606 -0.000) 35.249 27.516 ( 0.165 0.057 0.000) 0.175 ======================= Grid point 96 (54/224) ======================= q-point: ( 0.04 -0.04 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 2.814 9.495 0.000) 9.903 2.458 ( 0.152 14.762 -0.000) 14.763 3.955 ( -2.184 -4.027 -0.000) 4.581 4.274 ( 21.901 17.758 0.000) 28.195 5.259 ( -7.913 9.388 -0.000) 12.278 6.190 ( 2.511 8.074 0.000) 8.455 6.445 ( 19.790 3.674 0.000) 20.128 7.715 ( -29.483 -24.054 -0.000) 38.051 27.526 ( 0.382 0.356 0.000) 0.523 ======================= Grid point 97 (55/224) ======================= q-point: ( 0.04 -0.04 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( -0.607 6.115 -0.000) 6.145 2.675 ( -4.923 11.726 -0.000) 12.717 3.672 ( -8.154 -9.976 -0.000) 12.884 5.030 ( 17.636 12.679 0.000) 21.720 5.313 ( -7.799 11.086 -0.000) 13.554 6.345 ( -0.628 5.246 -0.000) 5.284 6.794 ( -19.463 -14.343 -0.000) 24.177 6.835 ( 15.277 -1.280 0.000) 15.330 27.541 ( 0.304 0.331 0.000) 0.449 ======================= Grid point 98 (56/224) ======================= q-point: ( 0.04 -0.04 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( -3.376 3.376 -0.000) 4.774 2.743 ( -9.385 9.385 -0.000) 13.272 3.440 ( 0.639 -0.639 0.000) 0.904 5.354 ( -10.179 10.179 -0.000) 14.396 5.357 ( 2.626 -2.626 0.000) 3.714 6.387 ( -3.038 3.038 -0.000) 4.297 6.442 ( -1.551 1.551 -0.000) 2.193 6.980 ( 8.337 -8.337 0.000) 11.791 27.548 ( -0.022 0.022 -0.000) 0.031 ======================= Grid point 106 (57/224) ======================= q-point: ( 0.19 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -0.000 15.357 13.738) 20.605 1.638 ( -0.000 17.308 3.100) 17.583 2.872 ( -0.000 39.491 11.138) 41.032 4.293 ( 0.000 -17.028 -1.555) 17.099 4.716 ( 0.000 -5.434 -0.482) 5.455 5.461 ( -0.000 12.908 4.579) 13.696 5.522 ( -0.000 11.901 -0.024) 11.901 9.905 ( 0.000 -8.830 -4.137) 9.751 27.506 ( 0.000 -0.557 -1.374) 1.482 ======================= Grid point 107 (58/224) ======================= q-point: ( 0.19 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( -0.399 14.510 7.771) 16.465 1.989 ( 4.767 13.803 2.524) 14.820 3.610 ( -1.318 22.192 5.342) 22.863 3.792 ( -6.572 -5.550 5.174) 10.038 4.872 ( 21.131 -5.704 -4.072) 22.263 5.682 ( -4.118 12.320 4.884) 13.878 5.808 ( 1.640 13.770 -1.094) 13.910 9.590 ( -10.374 -13.240 0.163) 16.821 27.497 ( 0.034 -0.283 -1.335) 1.366 ======================= Grid point 108 (59/224) ======================= q-point: ( 0.19 -0.04 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 0.274 13.562 4.404) 14.261 2.377 ( 8.161 10.894 2.507) 13.841 3.606 ( 9.048 3.408 3.531) 10.293 4.113 ( -3.554 15.028 7.404) 17.126 5.242 ( 22.984 -3.630 -8.904) 24.914 5.810 ( -3.442 9.267 7.264) 12.267 6.116 ( 0.977 13.524 -2.175) 13.733 8.934 ( -23.471 -17.097 4.557) 29.393 27.498 ( 0.227 0.152 -1.340) 1.368 ======================= Grid point 109 (60/224) ======================= q-point: ( 0.19 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( -0.846 11.681 1.361) 11.791 2.739 ( 7.672 8.836 2.675) 12.004 4.062 ( -2.392 5.631 2.886) 6.765 4.214 ( 14.063 9.248 7.127) 18.278 5.569 ( 7.896 3.779 -11.660) 14.580 5.991 ( 12.156 0.724 7.214) 14.153 6.373 ( -0.894 11.455 -2.818) 11.830 8.024 ( -31.083 -15.510 9.342) 35.972 27.510 ( 0.338 0.466 -1.439) 1.550 ======================= Grid point 110 (61/224) ======================= q-point: ( 0.19 -0.04 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( -3.729 8.632 -0.659) 9.427 3.043 ( 4.769 9.129 3.006) 10.729 3.743 ( -16.380 -5.427 3.282) 17.565 4.887 ( 20.455 7.822 4.001) 22.262 5.750 ( -3.532 10.968 -11.454) 16.247 6.258 ( 20.070 -9.067 2.273) 22.140 6.525 ( -2.928 6.774 -2.758) 7.878 7.193 ( -26.751 -5.022 15.572) 31.358 27.526 ( 0.192 0.455 -1.571) 1.646 ======================= Grid point 111 (62/224) ======================= q-point: (-0.81 -0.04 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( -6.104 6.104 -1.303) 8.730 3.326 ( -11.778 11.778 8.181) 18.558 3.348 ( 3.151 -3.151 -2.185) 4.963 5.189 ( 6.333 -6.333 2.414) 9.276 5.846 ( -10.027 10.027 -14.171) 20.048 6.375 ( 15.539 -15.539 0.029) 21.976 6.534 ( -1.898 1.898 -0.325) 2.704 6.869 ( -12.394 12.394 19.314) 26.082 27.533 ( -0.155 0.155 -1.631) 1.645 ======================= Grid point 121 (63/224) ======================= q-point: ( 0.34 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( -0.000 5.545 0.404) 5.560 2.190 ( -0.000 9.452 6.802) 11.645 3.592 ( 0.000 -13.824 0.376) 13.830 4.382 ( -0.000 13.930 7.021) 15.599 4.481 ( -0.000 2.762 2.383) 3.648 6.006 ( -0.000 11.161 -2.759) 11.497 6.041 ( -0.000 9.574 3.077) 10.056 9.511 ( 0.000 -8.257 2.122) 8.525 27.462 ( 0.000 -0.020 -1.433) 1.433 ======================= Grid point 122 (64/224) ======================= q-point: ( 0.34 -0.05 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 6.801 3.421 0.531) 7.631 2.396 ( 2.327 8.991 0.611) 9.307 3.508 ( 12.169 -1.579 4.110) 12.941 4.515 ( 16.141 -5.828 -2.838) 17.395 4.689 ( -5.839 8.880 8.427) 13.564 6.142 ( -3.625 6.469 -0.315) 7.422 6.258 ( 1.675 9.337 -5.295) 10.864 9.198 ( -13.634 -8.967 8.006) 18.176 27.466 ( 0.111 0.364 -1.632) 1.676 ======================= Grid point 123 (65/224) ======================= q-point: ( 0.34 -0.05 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 3.657 4.610 -1.364) 6.040 2.654 ( 8.976 4.971 -2.102) 10.473 4.003 ( 26.265 7.633 6.061) 28.015 4.536 ( -12.018 -4.206 6.665) 14.372 4.783 ( 21.328 -7.706 -6.139) 23.494 6.170 ( -3.115 3.878 -1.560) 5.213 6.444 ( 0.870 5.953 -8.635) 10.524 8.653 ( -23.439 -5.449 14.256) 27.970 27.480 ( 0.138 0.632 -1.928) 2.034 ======================= Grid point 124 (66/224) ======================= q-point: (-0.66 -0.05 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.605 ( -1.308 4.626 -5.426) 7.249 2.926 ( 11.617 0.159 -2.925) 11.980 4.110 ( -13.979 -7.251 6.981) 17.226 4.672 ( 24.246 2.758 3.628) 24.670 5.015 ( 20.224 -12.364 -8.685) 25.245 6.194 ( -1.604 3.281 -5.386) 6.508 6.517 ( 0.042 0.384 -7.518) 7.528 8.147 ( -23.286 4.698 19.450) 30.701 27.494 ( -0.045 0.630 -2.208) 2.297 ======================= Grid point 125 (67/224) ======================= q-point: (-0.66 -0.05 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( -3.688 3.688 -7.021) 8.747 3.064 ( 7.376 -7.376 -5.191) 11.651 3.854 ( -3.847 3.847 8.740) 10.295 4.982 ( 7.227 -7.227 4.621) 11.217 5.073 ( 20.179 -20.179 -12.839) 31.292 6.218 ( -2.682 2.682 -8.944) 9.715 6.505 ( 1.579 -1.579 -3.806) 4.413 7.957 ( -15.675 15.675 21.140) 30.632 27.500 ( -0.372 0.372 -2.324) 2.383 ======================= Grid point 131 (68/224) ======================= q-point: ( 0.34 -0.05 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( -15.149 6.869 13.291) 21.292 1.919 ( -9.077 3.409 14.156) 17.158 3.433 ( -18.600 10.860 8.551) 23.173 3.927 ( 6.148 -5.286 7.008) 10.716 4.958 ( -4.296 5.270 -7.282) 9.963 5.649 ( -9.043 4.641 2.770) 10.535 5.771 ( -5.368 8.054 9.689) 13.696 9.535 ( 10.396 -11.685 -6.045) 16.767 27.471 ( 0.351 -0.168 -1.283) 1.341 ======================= Grid point 134 (69/224) ======================= q-point: (-0.52 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 0.000 -0.346 -0.974) 1.033 2.493 ( -0.000 3.561 -3.666) 5.111 3.396 ( -0.000 3.583 1.764) 3.994 4.313 ( -0.000 0.100 1.479) 1.482 4.919 ( 0.000 -6.022 2.493) 6.517 6.173 ( 0.000 2.104 -7.667) 7.950 6.246 ( 0.000 -1.080 -1.002) 1.473 9.384 ( -0.000 -2.842 7.049) 7.600 27.445 ( 0.000 0.371 -0.978) 1.046 ======================= Grid point 135 (70/224) ======================= q-point: (-0.52 -0.05 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( 9.682 -2.976 -1.635) 10.260 2.563 ( 0.180 2.698 -9.508) 9.885 3.701 ( 14.569 7.251 0.339) 16.277 4.427 ( 8.371 1.322 4.067) 9.400 4.617 ( -4.880 -16.280 0.543) 17.004 6.138 ( -2.075 -2.798 -6.646) 7.503 6.247 ( 2.975 -1.991 -8.718) 9.424 9.214 ( -10.535 -1.854 12.288) 16.292 27.455 ( -0.005 0.642 -1.391) 1.532 ======================= Grid point 136 (71/224) ======================= q-point: (-0.52 -0.05 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 10.972 -5.000 -4.721) 12.949 2.588 ( 1.193 -2.197 -12.307) 12.558 4.009 ( 6.313 -8.465 -5.589) 11.948 4.207 ( 3.733 -8.892 -0.507) 9.657 4.693 ( 11.136 0.775 6.282) 12.809 6.044 ( 0.152 -3.624 -8.985) 9.689 6.255 ( 3.842 -3.881 -9.353) 10.831 8.967 ( -12.854 2.734 15.962) 20.675 27.468 ( -0.204 0.713 -1.717) 1.870 ======================= Grid point 137 (72/224) ======================= q-point: (-0.52 -0.05 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 0.332 -0.332 -11.376) 11.386 2.526 ( 11.565 -11.565 -9.171) 18.751 3.871 ( 7.232 -7.232 -1.517) 10.340 4.256 ( 7.049 -7.049 -6.671) 11.995 4.823 ( 5.545 -5.545 5.268) 9.447 6.010 ( 2.100 -2.100 -11.182) 11.570 6.254 ( 4.958 -4.958 -6.880) 9.823 8.859 ( -8.832 8.832 17.191) 21.250 27.473 ( -0.519 0.519 -1.841) 1.982 ======================= Grid point 142 (73/224) ======================= q-point: ( 0.48 -0.05 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( -3.560 0.439 7.862) 8.642 2.487 ( -5.300 12.770 3.561) 14.278 3.927 ( -4.021 15.937 9.580) 19.024 4.431 ( -13.618 -7.348 4.443) 16.099 4.825 ( 2.624 15.343 -9.232) 18.097 6.033 ( -5.465 1.458 1.873) 5.958 6.155 ( -4.520 2.920 6.759) 8.640 9.058 ( 7.322 -20.209 -2.497) 21.639 27.444 ( 0.151 0.075 -0.321) 0.362 ======================= Grid point 143 (74/224) ======================= q-point: ( 0.48 -0.05 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( -2.788 1.764 9.975) 10.506 2.542 ( -11.012 9.667 9.636) 17.538 3.961 ( -10.082 5.124 7.427) 13.530 4.229 ( -7.472 7.939 8.266) 13.682 5.031 ( -4.161 7.082 -5.592) 9.937 5.956 ( -6.299 3.813 2.705) 7.844 6.200 ( -3.787 7.415 6.589) 10.618 8.863 ( 13.952 -19.274 -4.884) 24.290 27.448 ( 0.171 -0.045 -0.177) 0.250 ======================= Grid point 147 (75/224) ======================= q-point: (-0.37 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 0.000 -7.773 -2.654) 8.213 2.298 ( 0.000 -3.686 -14.763) 15.216 3.877 ( -0.000 15.806 2.180) 15.955 4.084 ( 0.000 -28.283 -8.791) 29.618 4.508 ( -0.000 4.165 4.195) 5.911 5.895 ( 0.000 -6.215 -9.060) 10.987 5.939 ( 0.000 -9.401 -5.744) 11.017 9.528 ( -0.000 0.541 9.895) 9.910 27.451 ( -0.000 0.603 -0.106) 0.613 ======================= Grid point 148 (76/224) ======================= q-point: (-0.37 -0.06 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 6.741 -12.882 -6.569) 15.954 2.198 ( 0.685 -6.534 -16.606) 17.858 3.523 ( 3.296 -24.768 -11.966) 27.704 4.128 ( -4.764 11.385 -0.518) 12.353 4.673 ( 6.973 1.549 6.146) 9.423 5.725 ( -0.012 -7.763 -8.928) 11.831 5.846 ( 5.393 -6.450 -10.022) 13.082 9.472 ( -4.112 0.035 14.495) 15.067 27.464 ( -0.217 0.808 -0.373) 0.916 ======================= Grid point 149 (77/224) ======================= q-point: (-0.37 -0.06 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 12.293 -12.293 -12.848) 21.617 2.130 ( 5.602 -5.602 -13.989) 16.076 3.311 ( 13.967 -13.967 -13.310) 23.819 4.188 ( -8.070 8.070 -2.250) 11.632 4.757 ( 3.232 -3.232 4.991) 6.767 5.642 ( 4.321 -4.321 -9.900) 11.635 5.847 ( 6.521 -6.521 -8.987) 12.877 9.423 ( -2.364 2.364 16.185) 16.527 27.471 ( -0.628 0.628 -0.471) 1.005 ======================= Grid point 153 (78/224) ======================= q-point: (-0.37 -0.06 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 2.966 0.332 -3.491) 4.593 2.561 ( 2.389 13.712 -0.359) 13.923 4.021 ( 4.840 25.238 -7.438) 26.753 4.631 ( 5.129 -11.716 -2.904) 13.115 4.753 ( -3.736 16.506 6.926) 18.286 6.110 ( 2.321 0.715 -0.744) 2.540 6.247 ( 4.193 1.623 -0.927) 4.590 8.935 ( -4.510 -23.309 -2.377) 23.860 27.443 ( 0.074 0.138 0.636) 0.655 ======================= Grid point 154 (79/224) ======================= q-point: ( 0.63 -0.06 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 1.519 -0.159 1.075) 1.868 2.862 ( 0.483 12.347 1.745) 12.479 4.321 ( -2.794 -17.973 -2.773) 18.399 4.684 ( 2.038 27.025 -2.230) 27.194 5.008 ( -4.244 15.358 5.768) 16.946 6.148 ( -1.479 2.721 -0.509) 3.139 6.364 ( 2.083 3.665 3.682) 5.597 8.360 ( 2.130 -28.079 -7.228) 29.072 27.450 ( 0.217 0.142 0.983) 1.017 ======================= Grid point 155 (80/224) ======================= q-point: ( 0.63 -0.06 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( 0.353 0.020 3.031) 3.052 3.039 ( -3.627 7.697 6.357) 10.621 3.945 ( 1.680 -13.413 -4.482) 14.241 5.060 ( -10.140 17.926 12.953) 24.330 5.173 ( -3.713 8.414 -1.654) 9.344 6.170 ( -4.716 5.451 0.422) 7.220 6.469 ( -1.052 4.688 2.095) 5.242 7.988 ( 13.696 -23.215 -9.944) 28.730 27.455 ( 0.161 0.009 1.196) 1.206 ======================= Grid point 160 (81/224) ======================= q-point: (-0.22 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 0.000 -17.709 -8.470) 19.630 1.583 ( 0.000 -14.960 -18.293) 23.631 2.504 ( 0.000 -28.463 -25.135) 37.972 4.523 ( -0.000 10.650 3.311) 11.153 4.726 ( -0.000 1.045 4.698) 4.813 5.403 ( 0.000 -7.094 -9.022) 11.477 5.418 ( 0.000 -6.380 -8.550) 10.668 9.791 ( -0.000 -1.368 14.170) 14.236 27.491 ( -0.000 0.856 0.914) 1.252 ======================= Grid point 161 (82/224) ======================= q-point: (-0.22 -0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 8.522 -8.522 -16.323) 20.290 1.429 ( 15.220 -15.220 -14.026) 25.691 2.239 ( 13.490 -13.490 -32.169) 37.400 4.585 ( -7.923 7.923 2.693) 11.523 4.749 ( 2.037 -2.037 4.243) 5.129 5.307 ( 2.234 -2.234 -8.393) 8.968 5.401 ( 4.971 -4.971 -9.815) 12.073 9.754 ( 2.652 -2.652 15.784) 16.224 27.502 ( -0.621 0.621 0.769) 1.168 ======================= Grid point 164 (83/224) ======================= q-point: (-0.22 -0.07 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 7.775 2.138 -13.098) 15.381 2.203 ( 14.217 7.284 -5.924) 17.038 3.673 ( 3.770 1.312 -7.311) 8.329 3.982 ( 13.044 3.046 -9.006) 16.141 5.032 ( 2.408 9.975 9.292) 13.844 5.847 ( 9.739 3.329 -0.843) 10.327 5.872 ( 5.543 5.980 -9.490) 12.512 9.296 ( -12.816 -17.307 1.037) 21.560 27.466 ( -0.166 0.037 1.397) 1.408 ======================= Grid point 165 (84/224) ======================= q-point: (-0.22 -0.07 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 7.049 2.314 -7.910) 10.845 2.612 ( 11.387 6.763 -5.496) 14.339 3.990 ( 10.762 9.212 -8.271) 16.404 4.224 ( 7.435 3.473 -7.625) 11.202 5.257 ( 5.301 3.632 7.642) 9.984 6.093 ( 4.531 7.498 -0.144) 8.761 6.141 ( 5.764 8.675 -4.061) 11.179 8.528 ( -16.513 -27.294 -5.926) 32.446 27.469 ( 0.169 0.230 1.609) 1.634 ======================= Grid point 166 (85/224) ======================= q-point: (-0.22 -0.07 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 4.760 1.189 -4.417) 6.601 2.925 ( 10.004 2.910 -4.856) 11.495 3.905 ( -3.858 -14.697 -2.717) 15.436 4.808 ( 12.251 20.777 -8.448) 25.557 5.391 ( 7.022 -2.185 4.850) 8.810 6.318 ( 4.764 5.228 2.231) 7.417 6.437 ( -1.388 14.923 -0.728) 15.005 7.651 ( -11.164 -27.992 -11.624) 32.300 27.480 ( 0.294 0.263 1.857) 1.898 ======================= Grid point 167 (86/224) ======================= q-point: (-0.22 -0.07 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 1.967 0.304 -3.403) 3.942 3.156 ( 12.499 -1.409 -4.723) 13.436 3.474 ( -5.643 -14.230 -0.596) 15.320 5.280 ( 2.175 9.478 -2.790) 10.116 5.462 ( 7.077 -5.082 4.690) 9.894 6.493 ( 2.935 3.779 -1.240) 4.943 6.618 ( -10.059 13.066 2.609) 16.694 7.088 ( 3.167 -17.375 -15.248) 23.333 27.489 ( 0.166 0.089 2.036) 2.045 ======================= Grid point 173 (87/224) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 0.000 0.000 -21.231) 21.231 0.462 ( 0.000 0.000 -21.231) 21.231 1.058 ( 0.000 0.000 -48.864) 48.864 4.793 ( -0.000 -0.000 5.066) 5.066 4.793 ( -0.000 -0.000 5.066) 5.066 5.096 ( 0.000 0.000 -8.954) 8.954 5.096 ( 0.000 0.000 -8.954) 8.954 9.865 ( -0.000 -0.000 7.146) 7.146 27.537 ( -0.000 -0.000 0.871) 0.871 ======================= Grid point 175 (88/224) ======================= q-point: (-0.07 -0.07 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 14.215 14.215 -10.375) 22.622 1.379 ( 8.025 8.025 -18.892) 22.039 2.819 ( 25.286 25.286 -6.400) 36.328 4.044 ( -14.848 -14.848 -3.276) 21.253 5.015 ( 4.080 4.080 7.211) 9.235 5.442 ( 7.397 7.397 -9.448) 14.096 5.451 ( 7.101 7.101 -0.141) 10.043 9.868 ( -9.856 -9.856 5.316) 14.918 27.509 ( -0.338 -0.338 1.390) 1.470 ======================= Grid point 176 (89/224) ======================= q-point: (-0.07 -0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 7.407 7.407 -12.540) 16.339 1.812 ( 13.441 13.441 -8.524) 20.833 3.557 ( 6.993 6.993 -0.472) 9.901 3.744 ( 6.275 6.275 -8.014) 11.957 5.136 ( 1.607 1.607 3.559) 4.222 5.754 ( 7.604 7.604 -0.060) 10.754 5.807 ( 10.731 10.731 -5.017) 15.984 9.262 ( -20.002 -20.002 -0.314) 28.289 27.500 ( -0.070 -0.070 1.370) 1.374 ======================= Grid point 177 (90/224) ======================= q-point: (-0.07 -0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 6.906 6.906 -8.373) 12.865 2.284 ( 9.581 9.581 -7.489) 15.482 3.904 ( 9.789 9.789 -0.530) 13.854 4.066 ( 8.592 8.592 -6.605) 13.830 5.167 ( 0.484 0.484 -0.332) 0.761 6.043 ( 6.478 6.478 0.036) 9.162 6.280 ( 12.052 12.052 -0.475) 17.050 8.300 ( -26.380 -26.380 -4.980) 37.638 27.504 ( 0.244 0.244 1.396) 1.438 ======================= Grid point 178 (91/224) ======================= q-point: (-0.07 -0.07 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( 4.185 4.185 -6.451) 8.754 2.575 ( 4.887 4.887 -6.713) 9.635 3.848 ( -7.762 -7.762 0.970) 11.019 4.754 ( 18.603 18.603 -4.946) 26.770 5.203 ( 1.322 1.322 -1.563) 2.437 6.263 ( 4.291 4.291 -0.793) 6.120 6.728 ( 9.432 9.432 1.851) 13.466 7.269 ( -22.559 -22.559 -8.439) 33.000 27.517 ( 0.350 0.350 1.497) 1.577 ======================= Grid point 179 (92/224) ======================= q-point: (-0.07 -0.07 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 1.492 1.492 -6.708) 7.032 2.696 ( 1.330 1.330 -6.214) 6.492 3.496 ( -6.663 -6.663 1.855) 9.604 5.255 ( 0.889 0.889 -1.424) 1.900 5.316 ( 7.623 7.623 -1.578) 10.896 6.397 ( 2.786 2.786 -3.689) 5.398 6.608 ( -9.584 -9.584 -9.392) 16.489 6.999 ( 3.561 3.561 2.761) 5.743 27.528 ( 0.162 0.162 1.589) 1.606 ======================= Grid point 186 (93/224) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -0.000 21.285 0.000) 21.285 1.167 ( -0.000 24.609 0.000) 24.609 1.879 ( -0.000 44.792 0.000) 44.792 4.630 ( 0.000 -13.434 -0.000) 13.434 4.819 ( 0.000 -4.315 -0.000) 4.315 5.159 ( -0.000 10.698 0.000) 10.698 5.321 ( -0.000 8.618 0.000) 8.618 10.145 ( 0.000 -8.085 -0.000) 8.085 27.534 ( 0.000 -0.580 -0.000) 0.580 ======================= Grid point 187 (94/224) ======================= q-point: ( 0.08 -0.08 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 1.977 18.155 -0.000) 18.262 1.576 ( -2.429 23.172 -0.000) 23.299 2.898 ( 14.008 33.644 0.000) 36.444 4.034 ( -17.525 -15.571 -0.000) 23.443 5.026 ( 20.823 -3.743 0.000) 21.157 5.352 ( -5.234 12.712 -0.000) 13.747 5.557 ( 2.417 11.719 0.000) 11.965 9.870 ( -7.733 -12.872 -0.000) 15.016 27.521 ( -0.094 -0.528 0.000) 0.537 ======================= Grid point 188 (95/224) ======================= q-point: ( 0.08 -0.08 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 1.276 15.100 -0.000) 15.154 2.022 ( 2.280 20.179 -0.000) 20.307 3.583 ( -2.102 -3.917 -0.000) 4.446 3.671 ( 8.162 19.228 0.000) 20.889 5.446 ( -10.133 12.268 -0.000) 15.912 5.448 ( 25.894 -1.952 0.000) 25.967 5.864 ( 2.787 12.731 0.000) 13.032 9.269 ( -20.101 -19.016 -0.000) 27.670 27.513 ( 0.088 -0.159 0.000) 0.182 ======================= Grid point 189 (96/224) ======================= q-point: ( 0.08 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 1.592 13.740 -0.000) 13.831 2.444 ( 2.335 16.215 -0.000) 16.382 3.856 ( 18.338 12.081 0.000) 21.960 3.982 ( -1.352 4.831 -0.000) 5.016 5.470 ( -12.074 13.285 -0.000) 17.952 5.956 ( 27.329 -2.105 0.000) 27.410 6.158 ( 1.456 11.565 -0.000) 11.656 8.326 ( -29.918 -22.155 -0.000) 37.228 27.519 ( 0.335 0.266 0.000) 0.428 ======================= Grid point 190 (97/224) ======================= q-point: ( 0.08 -0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( -1.663 10.456 -0.000) 10.588 2.758 ( -1.578 13.963 -0.000) 14.052 3.842 ( -9.094 -6.502 -0.000) 11.179 4.608 ( 23.437 14.618 0.000) 27.622 5.524 ( -12.083 16.380 -0.000) 20.355 6.366 ( -0.555 8.991 -0.000) 9.008 6.424 ( 24.117 -5.476 0.000) 24.731 7.290 ( -28.933 -17.669 -0.000) 33.901 27.534 ( 0.374 0.438 0.000) 0.576 ======================= Grid point 191 (98/224) ======================= q-point: ( 0.08 -0.08 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( -4.797 7.478 -0.000) 8.884 2.946 ( -8.415 14.389 -0.000) 16.669 3.492 ( -6.213 -7.454 -0.000) 9.704 5.195 ( 13.124 3.379 0.000) 13.552 5.624 ( -15.125 19.354 -0.000) 24.563 6.466 ( -4.670 6.779 -0.000) 8.232 6.588 ( -13.456 -6.330 -0.000) 14.871 6.697 ( 19.420 -12.218 0.000) 22.944 27.547 ( 0.118 0.252 0.000) 0.279 ======================= Grid point 199 (99/224) ======================= q-point: ( 0.23 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( -0.000 15.421 7.575) 17.181 1.931 ( -0.000 11.831 1.386) 11.912 3.616 ( -0.000 33.492 9.201) 34.733 3.928 ( 0.000 -18.400 -0.462) 18.406 4.593 ( 0.000 -6.502 0.046) 6.502 5.734 ( -0.000 13.524 3.084) 13.871 5.788 ( -0.000 14.197 -1.614) 14.289 9.696 ( 0.000 -11.634 -0.203) 11.636 27.496 ( 0.000 -0.339 -1.331) 1.374 ======================= Grid point 200 (100/224) ======================= q-point: ( 0.23 -0.08 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( -1.468 14.053 3.132) 14.472 2.208 ( 7.333 8.321 1.064) 11.142 3.533 ( -1.353 -7.857 2.088) 8.242 4.179 ( -2.387 21.464 8.240) 23.115 4.732 ( 23.079 -7.735 -2.810) 24.502 5.927 ( -5.481 11.468 2.461) 12.947 6.099 ( 0.716 14.900 -3.153) 15.246 9.309 ( -13.014 -14.282 3.725) 19.678 27.494 ( 0.120 0.071 -1.311) 1.318 ======================= Grid point 201 (101/224) ======================= q-point: ( 0.23 -0.08 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( -0.295 13.148 0.252) 13.154 2.541 ( 10.707 6.075 1.459) 12.396 3.721 ( 18.461 7.609 3.870) 20.339 4.345 ( -9.857 7.172 6.989) 14.051 5.107 ( 29.037 -9.065 -6.310) 31.066 6.012 ( -6.433 9.976 2.675) 12.168 6.391 ( -0.762 13.453 -4.781) 14.297 8.609 ( -25.598 -14.810 8.369) 30.735 27.504 ( 0.267 0.498 -1.386) 1.497 ======================= Grid point 202 (102/224) ======================= q-point: ( 0.23 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( -2.810 10.635 -2.602) 11.304 2.874 ( 10.932 4.985 1.666) 12.130 4.080 ( -15.487 -3.151 5.084) 16.602 4.422 ( 24.374 9.949 4.940) 26.785 5.480 ( 27.076 -11.315 -9.558) 30.862 6.108 ( -3.107 9.487 1.518) 10.097 6.588 ( -3.159 9.221 -6.402) 11.662 7.781 ( -29.854 -8.231 14.799) 34.322 27.522 ( 0.215 0.668 -1.533) 1.686 ======================= Grid point 203 (103/224) ======================= q-point: (-0.77 -0.08 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( -5.797 8.174 -4.239) 10.880 3.177 ( 9.956 3.483 0.128) 10.548 3.648 ( -15.765 -3.301 6.510) 17.372 4.970 ( 15.165 0.274 3.250) 15.512 5.712 ( 22.476 -15.928 -11.521) 29.860 6.257 ( -3.041 10.094 -4.598) 11.501 6.600 ( -4.972 0.378 -5.046) 7.094 7.224 ( -21.712 7.823 22.364) 32.137 27.536 ( -0.094 0.482 -1.650) 1.721 ======================= Grid point 214 (104/224) ======================= q-point: ( 0.37 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( -0.000 2.300 -1.065) 2.534 2.383 ( -0.000 9.627 0.888) 9.668 3.381 ( 0.000 -6.491 2.039) 6.804 4.341 ( 0.000 -4.024 0.145) 4.026 4.750 ( -0.000 9.734 8.873) 13.171 6.197 ( -0.000 5.601 1.143) 5.717 6.224 ( -0.000 10.181 -8.167) 13.052 9.338 ( 0.000 -8.722 7.648) 11.600 27.465 ( 0.000 0.365 -1.612) 1.653 ======================= Grid point 215 (105/224) ======================= q-point: ( 0.37 -0.09 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 8.856 0.628 -1.218) 8.961 2.582 ( 0.679 9.138 -3.949) 9.978 3.535 ( 18.066 4.060 3.733) 18.889 4.415 ( 12.698 -3.744 -0.727) 13.258 4.740 ( -6.547 -3.978 7.334) 10.605 6.233 ( -2.691 2.358 -1.756) 3.986 6.423 ( 1.118 6.887 -11.703) 13.625 9.028 ( -13.031 -7.832 13.609) 20.405 27.477 ( 0.077 0.726 -1.896) 2.031 ======================= Grid point 216 (106/224) ======================= q-point: (-0.63 -0.09 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 9.755 0.158 -2.996) 10.206 2.761 ( 2.508 5.086 -6.638) 8.730 4.132 ( 26.967 4.377 1.819) 27.381 4.358 ( -9.902 -12.504 6.272) 17.139 4.648 ( 15.428 -5.074 -1.283) 16.291 6.224 ( -1.133 1.465 -5.183) 5.504 6.520 ( -0.351 1.477 -12.796) 12.886 8.579 ( -18.724 -2.170 19.321) 26.993 27.495 ( -0.034 0.879 -2.227) 2.394 ======================= Grid point 217 (107/224) ======================= q-point: (-0.63 -0.09 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.685 ( 0.776 3.389 -8.683) 9.353 2.877 ( 8.757 -5.515 -5.787) 11.857 3.951 ( -5.261 -7.716 7.278) 11.840 4.612 ( 22.656 -9.635 -5.915) 25.321 4.815 ( 10.523 -5.705 2.603) 12.250 6.260 ( -0.570 3.140 -11.664) 12.092 6.480 ( 0.279 -3.737 -7.491) 8.376 8.275 ( -15.228 7.341 22.311) 27.992 27.508 ( -0.361 0.725 -2.451) 2.582 ======================= Grid point 224 (108/224) ======================= q-point: ( 0.37 -0.09 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( -4.717 4.717 14.528) 15.986 2.041 ( -12.707 12.707 12.457) 21.866 3.627 ( -7.824 7.824 5.911) 12.544 3.925 ( -4.995 4.995 8.864) 11.335 5.044 ( -3.965 3.965 -4.954) 7.482 5.768 ( -7.041 7.041 1.631) 10.089 5.941 ( -7.932 7.932 7.289) 13.378 9.246 ( 16.487 -16.487 -2.433) 23.443 27.469 ( 0.111 -0.111 -1.385) 1.394 ======================= Grid point 227 (109/224) ======================= q-point: (-0.48 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 0.000 -2.692 -1.680) 3.173 2.562 ( 0.000 3.121 -9.567) 10.063 3.548 ( -0.000 11.068 2.713) 11.395 4.337 ( -0.000 1.962 3.400) 3.926 4.669 ( 0.000 -17.964 0.341) 17.968 6.183 ( 0.000 -5.011 -3.138) 5.913 6.193 ( 0.000 -0.249 -12.777) 12.780 9.323 ( -0.000 -3.414 12.505) 12.963 27.455 ( 0.000 0.690 -1.405) 1.565 ======================= Grid point 228 (110/224) ======================= q-point: (-0.48 -0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 9.532 -6.248 -3.094) 11.809 2.595 ( -0.760 0.012 -13.836) 13.857 3.871 ( 5.141 8.464 -0.408) 9.912 4.196 ( -0.248 -21.039 -0.606) 21.049 4.495 ( 7.443 2.821 5.069) 9.437 6.048 ( -0.434 -5.692 -7.593) 9.500 6.189 ( 2.603 -3.907 -12.933) 13.759 9.170 ( -6.956 -2.732 17.091) 18.653 27.471 ( -0.128 0.917 -1.803) 2.027 ======================= Grid point 229 (111/224) ======================= q-point: (-0.48 -0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( 13.268 -9.838 -7.615) 18.188 2.518 ( -0.478 -4.813 -13.594) 14.429 3.757 ( 3.888 -13.301 -3.594) 14.316 4.151 ( 3.240 1.268 -2.860) 4.504 4.694 ( 6.984 -0.768 5.296) 8.799 5.969 ( 2.036 -3.614 -12.433) 13.107 6.153 ( 4.650 -6.161 -8.623) 11.573 9.011 ( -6.096 1.514 19.400) 20.391 27.484 ( -0.488 0.848 -2.039) 2.262 ======================= Grid point 235 (112/224) ======================= q-point: ( 0.52 -0.09 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( -3.055 1.138 6.837) 7.575 2.726 ( -6.968 10.140 5.483) 13.470 4.165 ( -9.389 -2.931 6.396) 11.733 4.395 ( -8.719 13.603 9.523) 18.755 5.093 ( -1.622 10.125 -7.776) 12.869 6.081 ( -5.590 3.362 -0.018) 6.523 6.256 ( -2.045 7.350 5.819) 9.595 8.592 ( 12.136 -25.125 -0.773) 27.913 27.446 ( 0.039 0.112 -0.424) 0.440 ======================= Grid point 236 (113/224) ======================= q-point: ( 0.52 -0.09 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( -2.478 2.478 7.377) 8.167 2.723 ( -8.378 8.378 10.764) 16.008 4.014 ( -0.334 0.334 1.356) 1.436 4.470 ( -14.616 14.616 13.252) 24.553 5.145 ( -4.609 4.609 -2.194) 6.877 6.050 ( -5.457 5.457 0.968) 7.777 6.346 ( -6.371 6.371 2.960) 9.483 8.457 ( 20.166 -20.166 -1.861) 28.580 27.448 ( -0.010 0.010 -0.353) 0.353 ======================= Grid point 240 (114/224) ======================= q-point: (-0.33 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 0.000 -11.604 -4.877) 12.587 2.192 ( 0.000 -7.791 -17.438) 19.099 3.490 ( 0.000 -28.646 -13.389) 31.620 4.195 ( -0.000 14.945 2.861) 15.216 4.585 ( -0.000 3.164 4.840) 5.783 5.749 ( 0.000 -8.934 -7.713) 11.803 5.766 ( 0.000 -6.470 -11.842) 13.495 9.513 ( -0.000 -2.039 15.165) 15.301 27.467 ( -0.000 0.911 -0.420) 1.003 ======================= Grid point 241 (115/224) ======================= q-point: (-0.33 -0.10 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 5.260 -14.441 -10.836) 18.805 2.003 ( 6.233 -13.334 -13.679) 20.094 3.090 ( 7.391 -16.348 -19.528) 26.519 4.357 ( -7.893 10.460 1.171) 13.156 4.687 ( 3.669 -0.059 4.432) 5.754 5.588 ( 0.944 -5.438 -10.623) 11.972 5.717 ( 5.904 -6.241 -9.699) 12.957 9.447 ( -0.245 -2.451 18.156) 18.323 27.483 ( -0.447 0.941 -0.617) 1.211 ======================= Grid point 246 (116/224) ======================= q-point: (-0.33 -0.10 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 2.600 0.402 -3.029) 4.012 2.826 ( 3.129 11.702 -1.578) 12.215 4.308 ( 4.132 -14.945 -4.072) 16.031 4.570 ( 8.055 23.059 -9.465) 26.195 5.085 ( -2.460 14.234 9.734) 17.419 6.155 ( 1.324 4.144 -0.256) 4.358 6.305 ( 3.163 4.585 -1.652) 5.810 8.401 ( -6.150 -28.505 -3.251) 29.341 27.446 ( 0.092 0.176 0.693) 0.721 ======================= Grid point 247 (117/224) ======================= q-point: ( 0.67 -0.10 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 0.903 0.790 -0.056) 1.201 3.069 ( 0.745 7.818 2.014) 8.107 3.928 ( -0.117 -20.350 -2.995) 20.569 5.123 ( 2.488 15.494 -4.109) 16.222 5.264 ( -3.629 9.139 8.900) 13.263 6.268 ( -4.095 9.488 0.209) 10.336 6.462 ( 1.343 5.971 0.622) 6.151 7.796 ( 4.424 -26.488 -7.273) 27.822 27.452 ( 0.131 0.136 0.978) 0.996 ======================= Grid point 248 (118/224) ======================= q-point: ( 0.67 -0.10 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( -0.784 0.784 0.395) 1.177 3.151 ( -3.595 3.595 7.376) 8.959 3.687 ( 11.522 -11.522 -6.386) 17.501 5.291 ( -3.811 3.811 -0.968) 5.476 5.312 ( -6.640 6.640 11.238) 14.645 6.330 ( -9.803 9.803 1.417) 13.936 6.552 ( -3.070 3.070 -1.815) 4.705 7.571 ( 17.092 -17.092 -8.700) 25.690 27.455 ( 0.011 -0.011 1.087) 1.087 ======================= Grid point 253 (119/224) ======================= q-point: (-0.18 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 0.000 -14.919 -13.954) 20.428 1.176 ( 0.000 -23.186 -15.119) 27.680 2.110 ( 0.000 -10.474 -37.982) 39.399 4.671 ( -0.000 4.173 3.410) 5.389 4.724 ( -0.000 -0.964 4.286) 4.394 5.310 ( 0.000 -2.260 -9.725) 9.984 5.323 ( 0.000 -3.086 -9.567) 10.052 9.716 ( -0.000 -5.245 15.535) 16.396 27.509 ( -0.000 0.811 0.705) 1.075 ======================= Grid point 257 (120/224) ======================= q-point: (-0.18 -0.10 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 5.810 4.390 -11.775) 13.845 2.337 ( 15.164 6.387 -9.704) 19.102 3.786 ( 8.871 8.891 -7.703) 14.734 4.069 ( 7.857 5.571 -7.397) 12.145 5.140 ( 5.628 1.857 4.666) 7.543 5.928 ( 8.646 4.830 -0.298) 9.909 6.069 ( 4.518 12.081 -5.707) 14.105 8.888 ( -18.407 -22.480 -1.709) 29.105 27.467 ( 0.011 0.096 1.488) 1.491 ======================= Grid point 258 (121/224) ======================= q-point: (-0.18 -0.10 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 4.674 3.727 -7.365) 9.486 2.700 ( 11.523 2.538 -8.841) 14.744 3.973 ( -2.121 -5.704 -1.496) 6.267 4.522 ( 15.369 19.490 -10.189) 26.831 5.253 ( 5.915 -1.721 0.534) 6.183 6.182 ( 7.280 4.293 0.566) 8.471 6.432 ( 3.211 14.957 0.188) 15.298 7.970 ( -19.702 -26.893 -8.096) 34.306 27.474 ( 0.239 0.264 1.717) 1.753 ======================= Grid point 259 (122/224) ======================= q-point: (-0.18 -0.10 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.418 ( 2.194 3.140 -5.832) 6.978 2.911 ( 10.574 -3.299 -8.348) 13.870 3.634 ( -9.396 -11.753 1.540) 15.126 5.161 ( 9.622 13.574 -5.087) 17.398 5.323 ( 5.875 -3.131 -0.643) 6.688 6.398 ( 5.726 4.033 -2.000) 7.284 6.745 ( -1.530 12.737 3.806) 13.381 7.159 ( -10.166 -19.833 -12.295) 25.453 27.485 ( 0.224 0.214 1.939) 1.964 ======================= Grid point 260 (123/224) ======================= q-point: (-0.18 -0.10 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( -1.462 1.462 -6.289) 6.620 3.000 ( 10.696 -10.696 -9.467) 17.844 3.352 ( -0.719 0.719 4.343) 4.461 5.354 ( 4.678 -4.678 -0.487) 6.633 5.389 ( -1.647 1.647 -0.524) 2.387 6.535 ( -0.098 0.098 -4.557) 4.559 6.782 ( -0.791 0.791 -7.480) 7.563 6.908 ( -1.197 1.197 -1.772) 2.451 27.489 ( 0.011 -0.011 2.034) 2.034 ======================= Grid point 281 (124/224) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -0.000 20.005 0.000) 20.005 1.604 ( -0.000 18.471 0.000) 18.471 2.749 ( -0.000 40.889 0.000) 40.889 4.311 ( 0.000 -17.746 -0.000) 17.746 4.716 ( 0.000 -5.782 -0.000) 5.782 5.411 ( -0.000 13.865 0.000) 13.865 5.533 ( -0.000 12.237 0.000) 12.237 9.948 ( 0.000 -11.272 -0.000) 11.272 27.522 ( 0.000 -0.598 -0.000) 0.598 ======================= Grid point 282 (125/224) ======================= q-point: ( 0.12 -0.12 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -0.751 17.446 -0.000) 17.462 1.960 ( 3.517 14.982 0.000) 15.390 3.548 ( 3.746 30.040 -0.000) 30.272 3.737 ( -12.118 -13.336 -0.000) 18.019 4.918 ( 24.983 -6.754 0.000) 25.880 5.627 ( -6.926 14.005 -0.000) 15.624 5.824 ( 1.275 14.524 -0.000) 14.580 9.585 ( -10.759 -15.178 -0.000) 18.604 27.512 ( 0.035 -0.322 0.000) 0.324 ======================= Grid point 283 (126/224) ======================= q-point: ( 0.12 -0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( -0.386 15.884 -0.000) 15.889 2.346 ( 7.083 11.855 0.000) 13.810 3.574 ( 8.742 2.818 0.000) 9.185 4.026 ( -2.879 15.413 -0.000) 15.680 5.356 ( 30.936 -6.931 0.000) 31.703 5.713 ( -11.243 13.659 -0.000) 17.691 6.142 ( 0.396 14.589 -0.000) 14.595 8.881 ( -24.037 -19.002 -0.000) 30.641 27.513 ( 0.246 0.153 0.000) 0.290 ======================= Grid point 284 (127/224) ======================= q-point: ( 0.12 -0.12 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -1.556 13.938 -0.000) 14.024 2.704 ( 6.699 9.554 0.000) 11.669 4.049 ( -11.062 1.449 -0.000) 11.156 4.118 ( 23.947 13.226 0.000) 27.357 5.770 ( -11.679 15.814 -0.000) 19.659 5.838 ( 31.725 -9.322 0.000) 33.066 6.407 ( -2.048 12.895 -0.000) 13.057 7.916 ( -31.593 -18.076 -0.000) 36.399 27.527 ( 0.369 0.502 0.000) 0.623 ======================= Grid point 285 (128/224) ======================= q-point: ( 0.12 -0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -5.090 10.768 -0.000) 11.910 3.001 ( 3.336 10.037 0.000) 10.577 3.708 ( -14.502 -6.608 -0.000) 15.936 4.843 ( 21.141 8.327 0.000) 22.722 5.903 ( -11.525 20.631 -0.000) 23.632 6.211 ( 28.109 -14.716 0.000) 31.728 6.568 ( -5.276 10.307 -0.000) 11.579 7.000 ( -26.666 -11.284 -0.000) 28.955 27.544 ( 0.211 0.494 0.000) 0.538 ======================= Grid point 286 (129/224) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( -8.009 8.009 -0.000) 11.327 3.229 ( -11.281 11.281 -0.000) 15.954 3.371 ( 3.097 -3.097 0.000) 4.379 5.162 ( 6.646 -6.646 0.000) 9.399 6.063 ( -21.983 21.983 -0.000) 31.088 6.350 ( 21.747 -21.747 0.000) 30.755 6.539 ( -2.574 2.574 -0.000) 3.640 6.617 ( -7.982 7.982 -0.000) 11.288 27.551 ( -0.168 0.168 -0.000) 0.238 ======================= Grid point 295 (130/224) ======================= q-point: ( 0.26 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( -0.000 14.990 2.845) 15.258 2.122 ( -0.000 7.141 0.073) 7.141 3.579 ( 0.000 -15.390 0.662) 15.404 4.198 ( -0.000 23.230 7.854) 24.522 4.464 ( 0.000 -5.771 0.463) 5.790 5.989 ( -0.000 11.275 1.811) 11.419 6.089 ( -0.000 15.431 -4.071) 15.959 9.443 ( 0.000 -13.200 3.435) 13.639 27.493 ( 0.000 0.040 -1.301) 1.301 ======================= Grid point 296 (131/224) ======================= q-point: ( 0.26 -0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( 4.753 6.119 -1.289) 7.854 2.384 ( 1.948 12.080 0.849) 12.265 3.434 ( 9.578 -1.719 2.556) 10.061 4.498 ( -3.003 8.606 6.541) 11.219 4.579 ( 18.689 -6.121 -0.945) 19.688 6.130 ( -4.479 8.254 0.782) 9.424 6.401 ( -0.235 14.768 -6.601) 16.178 9.020 ( -14.304 -14.251 7.636) 21.587 27.500 ( 0.147 0.512 -1.349) 1.450 ======================= Grid point 297 (132/224) ======================= q-point: ( 0.26 -0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 5.619 6.469 -3.264) 9.169 2.671 ( 5.283 8.752 0.609) 10.241 3.896 ( 24.247 9.223 3.522) 26.179 4.384 ( -11.784 -3.458 6.659) 13.970 4.900 ( 27.515 -10.836 -4.270) 29.879 6.192 ( -3.932 7.465 -0.591) 8.458 6.647 ( -2.511 11.470 -9.438) 15.065 8.343 ( -24.508 -11.494 13.526) 30.260 27.518 ( 0.180 0.846 -1.494) 1.726 ======================= Grid point 298 (133/224) ======================= q-point: (-0.74 -0.12 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( -2.054 8.355 -6.524) 10.797 2.952 ( 10.835 2.789 0.664) 11.208 3.955 ( -14.205 -8.624 6.683) 17.911 4.584 ( 22.688 5.719 3.537) 23.664 5.183 ( 26.981 -16.910 -6.015) 32.405 6.305 ( -1.011 9.165 -4.355) 10.197 6.721 ( -6.379 3.520 -12.430) 14.408 7.698 ( -23.892 -0.092 21.916) 32.422 27.537 ( -0.056 0.828 -1.655) 1.852 ======================= Grid point 300 (134/224) ======================= q-point: (-0.74 -0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( -7.045 7.045 -7.565) 12.509 3.143 ( 7.120 -7.120 -2.454) 10.364 3.649 ( -3.682 3.682 9.733) 11.038 4.898 ( 7.400 -7.400 3.056) 10.902 5.283 ( 24.060 -24.060 -6.737) 34.687 6.490 ( -9.143 9.143 -17.057) 21.404 6.571 ( 0.602 -0.602 -2.272) 2.427 7.461 ( -14.227 14.227 25.181) 32.232 27.545 ( -0.482 0.482 -1.725) 1.855 ======================= Grid point 310 (135/224) ======================= q-point: ( 0.41 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 0.000 0.217 -1.853) 1.866 2.577 ( -0.000 9.458 -4.408) 10.435 3.341 ( -0.000 2.579 3.231) 4.134 4.283 ( 0.000 -1.630 1.223) 2.038 4.807 ( -0.000 -4.127 7.530) 8.587 6.263 ( -0.000 0.970 -0.638) 1.161 6.409 ( 0.000 7.869 -13.854) 15.933 9.162 ( 0.000 -8.705 13.387) 15.968 27.477 ( 0.000 0.759 -1.883) 2.031 ======================= Grid point 311 (136/224) ======================= q-point: (-0.59 -0.13 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 9.597 -1.962 -1.968) 9.991 2.755 ( -0.364 7.667 -8.706) 11.607 3.664 ( 17.534 8.421 2.779) 19.649 4.364 ( 8.243 -1.856 1.978) 8.678 4.545 ( -4.583 -14.033 5.782) 15.854 6.238 ( -0.275 -1.703 -3.215) 3.649 6.528 ( -0.363 3.229 -17.244) 17.547 8.878 ( -10.347 -7.146 19.231) 22.977 27.495 ( -0.020 1.057 -2.233) 2.471 ======================= Grid point 312 (137/224) ======================= q-point: (-0.59 -0.13 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.504 ( 13.782 -3.368 -3.908) 14.716 2.835 ( -1.890 1.567 -11.308) 11.571 4.041 ( -1.719 -15.281 3.643) 15.803 4.194 ( 16.268 -0.363 0.509) 16.280 4.593 ( 10.749 -0.610 3.136) 11.214 6.232 ( 2.776 -0.510 -7.563) 8.072 6.502 ( -1.990 -3.306 -15.435) 15.910 8.552 ( -11.774 -0.736 23.141) 25.974 27.515 ( -0.300 1.063 -2.542) 2.772 ======================= Grid point 313 (138/224) ======================= q-point: (-0.59 -0.13 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( 11.210 -11.210 -5.850) 16.898 2.755 ( -1.353 1.353 -12.143) 12.293 3.822 ( 4.788 -4.788 6.110) 9.120 4.379 ( 11.340 -11.340 -4.865) 16.758 4.719 ( 5.209 -5.209 4.479) 8.621 6.312 ( -0.813 0.813 -17.593) 17.631 6.382 ( 4.586 -4.586 -5.166) 8.292 8.422 ( -6.854 6.854 23.979) 25.864 27.523 ( -0.742 0.742 -2.665) 2.864 ======================= Grid point 323 (139/224) ======================= q-point: (-0.44 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 0.000 -6.152 -2.660) 6.702 2.604 ( 0.000 0.428 -14.187) 14.193 3.820 ( -0.000 15.172 3.220) 15.510 4.195 ( 0.000 -24.005 -1.466) 24.050 4.419 ( -0.000 2.209 3.897) 4.479 6.054 ( 0.000 -7.323 -5.091) 8.919 6.160 ( 0.000 -3.151 -16.003) 16.310 9.241 ( -0.000 -4.752 17.477) 18.112 27.472 ( 0.000 0.995 -1.832) 2.085 ======================= Grid point 324 (140/224) ======================= q-point: (-0.44 -0.13 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 9.380 -9.539 -5.167) 14.341 2.530 ( -0.627 -7.542 -15.039) 16.836 3.709 ( 1.141 -18.969 -5.385) 19.751 4.123 ( -0.129 9.991 1.013) 10.043 4.556 ( 5.980 2.883 4.919) 8.263 5.926 ( 2.056 -5.968 -9.031) 11.018 6.082 ( 2.145 -6.662 -13.485) 15.193 9.103 ( -3.005 -3.776 20.601) 21.158 27.492 ( -0.306 1.117 -2.157) 2.448 ======================= Grid point 325 (141/224) ======================= q-point: (-0.44 -0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 12.109 -12.109 -9.650) 19.656 2.395 ( 7.004 -7.004 -11.678) 15.313 3.537 ( 8.064 -8.064 -7.625) 13.718 4.217 ( -4.769 4.769 -0.589) 6.771 4.662 ( 2.299 -2.299 4.101) 5.234 5.899 ( 3.450 -3.450 -14.411) 15.215 6.019 ( 6.438 -6.438 -7.310) 11.676 9.027 ( -0.165 0.165 21.387) 21.388 27.501 ( -0.819 0.819 -2.268) 2.546 ======================= Grid point 331 (142/224) ======================= q-point: ( 0.56 -0.13 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( -2.395 2.332 5.064) 6.068 2.883 ( -7.413 5.498 8.328) 12.431 3.992 ( 2.018 -10.177 -0.244) 10.378 4.768 ( -13.908 18.599 13.191) 26.709 5.228 ( -3.685 3.943 -2.016) 5.761 6.170 ( -6.171 5.549 -0.418) 8.310 6.438 ( -2.461 9.714 0.838) 10.056 8.079 ( 16.429 -24.740 1.116) 29.719 27.448 ( -0.062 0.133 -0.549) 0.568 ======================= Grid point 336 (143/224) ======================= q-point: (-0.29 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 0.000 -13.440 -7.951) 15.616 1.928 ( 0.000 -19.319 -14.779) 24.324 3.016 ( 0.000 -16.315 -22.245) 27.586 4.458 ( -0.000 10.538 2.912) 10.934 4.633 ( -0.000 1.631 4.056) 4.372 5.595 ( 0.000 -6.021 -8.977) 10.809 5.638 ( 0.000 -6.056 -11.873) 13.328 9.447 ( -0.000 -4.379 18.609) 19.117 27.487 ( -0.000 1.083 -0.661) 1.268 ======================= Grid point 337 (144/224) ======================= q-point: (-0.29 -0.14 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 7.865 -7.865 -13.383) 17.402 1.684 ( 16.289 -16.289 -10.736) 25.416 2.877 ( 5.572 -5.572 -27.120) 28.242 4.533 ( -6.647 6.647 2.240) 9.663 4.676 ( 0.976 -0.976 2.924) 3.233 5.514 ( 1.752 -1.752 -10.820) 11.100 5.600 ( 5.073 -5.073 -9.035) 11.537 9.387 ( 2.927 -2.927 19.291) 19.730 27.500 ( -0.706 0.706 -0.723) 1.233 ======================= Grid point 342 (145/224) ======================= q-point: (-0.29 -0.14 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 1.769 1.690 -2.771) 3.696 3.011 ( 4.850 6.215 -3.414) 8.591 3.949 ( -1.876 -18.621 -0.896) 18.736 5.005 ( 9.042 17.777 -9.920) 22.275 5.284 ( 1.344 5.374 5.294) 7.662 6.279 ( 3.534 7.688 1.289) 8.559 6.451 ( -0.443 9.721 -0.555) 9.747 7.828 ( -7.519 -26.959 -4.130) 28.291 27.450 ( 0.101 0.178 0.759) 0.786 ======================= Grid point 343 (146/224) ======================= q-point: ( 0.71 -0.14 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.518 ( -0.434 2.789 -1.686) 3.288 3.176 ( 2.132 3.151 2.652) 4.638 3.524 ( 2.772 -18.902 -3.564) 19.434 5.324 ( 0.392 5.488 -1.192) 5.630 5.368 ( 0.211 1.725 4.342) 4.677 6.502 ( -3.913 11.981 1.540) 12.697 6.591 ( -2.508 6.255 -1.371) 6.877 7.332 ( 5.822 -18.593 -6.903) 20.670 27.455 ( 0.050 0.093 0.961) 0.967 ======================= Grid point 349 (147/224) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.000 0.000 -17.923) 17.923 0.875 ( 0.000 0.000 -17.923) 17.923 2.017 ( 0.000 0.000 -41.930) 41.930 4.709 ( -0.000 -0.000 3.048) 3.048 4.709 ( -0.000 -0.000 3.048) 3.048 5.292 ( 0.000 0.000 -9.572) 9.572 5.292 ( 0.000 0.000 -9.572) 9.572 9.645 ( -0.000 -0.000 13.671) 13.671 27.519 ( -0.000 -0.000 0.701) 0.701 ======================= Grid point 353 (148/224) ======================= q-point: (-0.14 -0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 4.881 4.881 -9.591) 11.817 2.487 ( 9.015 9.015 -11.146) 16.934 3.953 ( 5.126 5.126 -3.562) 8.077 4.232 ( 11.695 11.695 -9.411) 19.030 5.170 ( 2.299 2.299 0.337) 3.269 6.042 ( 6.392 6.392 -0.016) 9.040 6.300 ( 9.613 9.613 -1.474) 13.674 8.415 ( -23.506 -23.506 -4.882) 33.599 27.470 ( 0.170 0.170 1.594) 1.612 ======================= Grid point 354 (149/224) ======================= q-point: (-0.14 -0.14 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 3.746 3.746 -6.774) 8.600 2.758 ( 4.455 4.455 -10.057) 11.867 3.825 ( -8.773 -8.773 1.290) 12.473 4.895 ( 16.384 16.384 -8.205) 24.580 5.245 ( 1.594 1.594 -2.246) 3.182 6.281 ( 5.487 5.487 -0.926) 7.814 6.674 ( 8.225 8.225 3.114) 12.041 7.480 ( -20.805 -20.805 -10.122) 31.116 27.480 ( 0.261 0.261 1.830) 1.867 ======================= Grid point 355 (150/224) ======================= q-point: (-0.14 -0.14 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 2.069 2.069 -7.212) 7.783 2.866 ( 1.149 1.149 -9.378) 9.518 3.438 ( -7.335 -7.335 3.694) 11.012 5.296 ( 0.755 0.755 -2.344) 2.576 5.352 ( 5.466 5.466 -1.527) 7.880 6.484 ( 4.180 4.180 -4.819) 7.627 6.862 ( -8.928 -8.928 -12.878) 18.035 6.915 ( 3.216 3.216 5.137) 6.861 27.488 ( 0.122 0.122 2.001) 2.008 ======================= Grid point 375 (151/224) ======================= q-point: ( 0.15 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( -0.000 18.579 0.000) 18.579 1.916 ( -0.000 12.618 0.000) 12.618 3.513 ( -0.000 34.193 0.000) 34.193 3.933 ( 0.000 -18.991 -0.000) 18.991 4.590 ( 0.000 -6.555 -0.000) 6.555 5.701 ( -0.000 14.266 0.000) 14.266 5.811 ( -0.000 15.142 0.000) 15.142 9.695 ( 0.000 -13.630 -0.000) 13.630 27.512 ( 0.000 -0.382 -0.000) 0.382 ======================= Grid point 376 (152/224) ======================= q-point: ( 0.15 -0.15 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( -2.166 16.640 -0.000) 16.781 2.195 ( 6.629 8.623 0.000) 10.876 3.513 ( -2.138 -8.419 -0.000) 8.687 4.083 ( -2.351 22.134 -0.000) 22.258 4.762 ( 25.694 -8.302 0.000) 27.002 5.900 ( -6.696 12.559 -0.000) 14.233 6.138 ( 0.040 16.392 -0.000) 16.392 9.265 ( -13.316 -16.281 -0.000) 21.033 27.509 ( 0.130 0.063 0.000) 0.144 ======================= Grid point 377 (153/224) ======================= q-point: ( 0.15 -0.15 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( -1.322 15.958 -0.000) 16.012 2.519 ( 10.552 5.823 0.000) 12.052 3.683 ( 18.110 7.566 0.000) 19.626 4.264 ( -9.555 7.365 -0.000) 12.064 5.177 ( 32.467 -10.502 0.000) 34.123 5.980 ( -8.904 12.362 -0.000) 15.235 6.448 ( -1.878 15.552 -0.000) 15.665 8.512 ( -26.100 -17.354 -0.000) 31.343 27.520 ( 0.292 0.535 0.000) 0.609 ======================= Grid point 378 (154/224) ======================= q-point: ( 0.15 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( -4.123 13.316 -0.000) 13.939 2.846 ( 10.931 4.954 0.000) 12.001 4.024 ( -15.520 -4.239 -0.000) 16.089 4.367 ( 25.191 10.936 0.000) 27.462 5.589 ( 32.465 -14.999 0.000) 35.763 6.087 ( -7.018 14.994 -0.000) 16.555 6.673 ( -4.966 13.323 -0.000) 14.218 7.600 ( -30.816 -13.245 -0.000) 33.542 27.539 ( 0.238 0.724 0.000) 0.763 ======================= Grid point 379 (155/224) ======================= q-point: ( 0.15 -0.15 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.696 ( -7.518 10.361 -0.000) 12.802 3.164 ( 10.025 5.732 0.000) 11.548 3.576 ( -15.154 -6.140 -0.000) 16.350 4.934 ( 15.578 0.533 0.000) 15.587 5.838 ( 28.215 -21.777 0.000) 35.642 6.332 ( -3.913 20.809 -0.000) 21.173 6.782 ( -8.199 10.720 -0.000) 13.496 6.824 ( -25.095 -6.084 -0.000) 25.822 27.554 ( -0.099 0.523 -0.000) 0.532 ======================= Grid point 388 (156/224) ======================= q-point: ( 0.30 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( -0.000 3.448 -1.038) 3.601 2.386 ( -0.000 14.372 -0.838) 14.396 3.337 ( 0.000 -7.930 1.870) 8.148 4.339 ( 0.000 -4.379 -0.092) 4.380 4.565 ( -0.000 10.530 7.805) 13.107 6.177 ( -0.000 7.137 0.695) 7.170 6.403 ( -0.000 15.378 -7.566) 17.138 9.167 ( 0.000 -14.064 7.370) 15.878 27.498 ( 0.000 0.516 -1.336) 1.432 ======================= Grid point 389 (157/224) ======================= q-point: ( 0.30 -0.16 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( 8.396 1.185 -1.498) 8.611 2.655 ( -0.821 13.581 -2.713) 13.874 3.463 ( 17.050 4.483 2.554) 17.814 4.434 ( 15.677 -5.462 -0.981) 16.630 4.578 ( -5.662 -3.170 7.035) 9.571 6.253 ( -2.013 3.831 -0.470) 4.353 6.687 ( -1.383 13.160 -11.576) 17.581 8.735 ( -13.597 -14.016 12.659) 23.272 27.515 ( 0.101 0.965 -1.465) 1.758 ======================= Grid point 390 (158/224) ======================= q-point: (-0.70 -0.16 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( 12.929 0.334 -2.376) 13.150 2.881 ( -1.789 10.453 -4.548) 11.539 4.073 ( 24.976 7.590 2.577) 26.230 4.214 ( -9.448 -12.735 6.607) 17.178 4.691 ( 20.591 -9.164 -2.031) 22.629 6.305 ( 0.764 3.652 -2.472) 4.476 6.839 ( -5.002 7.070 -16.414) 18.558 8.144 ( -19.351 -8.108 20.508) 29.339 27.538 ( -0.034 1.138 -1.652) 2.006 ======================= Grid point 392 (159/224) ======================= q-point: (-0.70 -0.16 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.858 ( 8.179 2.867 -6.642) 10.919 2.984 ( 0.277 0.720 -5.013) 5.072 3.764 ( -6.712 -9.147 9.389) 14.727 4.640 ( 19.732 -0.847 1.495) 19.807 4.833 ( 17.393 -16.423 -2.693) 24.072 6.456 ( 5.239 5.057 -5.217) 8.957 6.737 ( -9.817 -1.097 -18.492) 20.965 7.758 ( -14.435 5.234 26.267) 30.425 27.555 ( -0.445 0.916 -1.787) 2.057 ======================= Grid point 403 (160/224) ======================= q-point: (-0.55 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 0.000 -2.201 -2.099) 3.041 2.759 ( -0.000 8.225 -9.077) 12.249 3.479 ( -0.000 10.643 3.654) 11.253 4.274 ( -0.000 0.451 2.426) 2.468 4.597 ( 0.000 -15.863 6.016) 16.966 6.240 ( 0.000 -3.127 -2.256) 3.856 6.532 ( 0.000 4.034 -18.941) 19.365 8.984 ( -0.000 -8.940 19.208) 21.187 27.496 ( 0.000 1.122 -2.234) 2.500 ======================= Grid point 404 (161/224) ======================= q-point: (-0.55 -0.16 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 10.322 -4.955 -2.654) 11.753 2.874 ( -1.539 3.341 -12.755) 13.275 3.857 ( 10.437 9.804 1.552) 14.404 4.138 ( -1.635 -19.519 5.706) 20.402 4.412 ( 6.391 1.445 2.980) 7.199 6.174 ( 2.466 -4.296 -4.580) 6.747 6.541 ( -1.543 -2.288 -20.254) 20.441 8.738 ( -6.395 -6.546 23.652) 25.360 27.520 ( -0.175 1.312 -2.594) 2.912 ======================= Grid point 405 (162/224) ======================= q-point: (-0.55 -0.16 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 15.351 -7.433 -5.178) 17.825 2.797 ( -1.973 -5.763 -13.150) 14.492 3.757 ( 1.796 -10.997 3.758) 11.759 4.189 ( 7.134 0.255 -0.988) 7.207 4.596 ( 6.651 0.214 3.926) 7.726 6.211 ( 7.346 -1.512 -8.146) 11.073 6.389 ( -2.206 -7.627 -16.142) 17.989 8.544 ( -5.014 -0.178 24.729) 25.233 27.537 ( -0.634 1.122 -2.818) 3.099 ======================= Grid point 416 (163/224) ======================= q-point: (-0.40 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 0.000 -9.332 -4.111) 10.197 2.538 ( 0.000 -8.605 -15.499) 17.728 3.700 ( 0.000 -21.913 -6.179) 22.768 4.131 ( -0.000 14.893 3.226) 15.238 4.487 ( -0.000 3.677 4.261) 5.628 5.902 ( 0.000 -7.399 -6.647) 9.947 6.062 ( 0.000 -6.503 -16.230) 17.485 9.133 ( -0.000 -5.728 20.944) 21.713 27.495 ( 0.000 1.224 -2.194) 2.512 ======================= Grid point 417 (164/224) ======================= q-point: (-0.40 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 8.754 -10.887 -7.882) 16.040 2.263 ( 5.311 -18.232 -11.212) 22.052 3.428 ( 3.081 -8.162 -12.172) 14.976 4.326 ( -5.506 9.418 1.702) 11.041 4.604 ( 3.250 1.723 3.497) 5.075 5.819 ( 4.190 -4.421 -10.266) 11.937 5.926 ( 2.474 -8.417 -10.969) 14.046 9.023 ( 0.366 -3.884 21.913) 22.258 27.515 ( -0.525 1.106 -2.380) 2.677 ======================= Grid point 424 (165/224) ======================= q-point: ( 0.60 -0.17 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( -2.802 2.802 3.324) 5.172 2.971 ( -3.986 3.986 9.719) 11.236 3.784 ( 10.287 -10.287 -2.989) 14.852 5.088 ( -12.495 12.495 10.060) 20.334 5.286 ( -2.387 2.387 1.335) 3.629 6.303 ( -7.342 7.342 1.159) 10.448 6.606 ( -6.055 6.055 -3.145) 9.123 7.630 ( 18.784 -18.784 2.944) 26.727 27.451 ( -0.127 0.127 -0.685) 0.708 ======================= Grid point 429 (166/224) ======================= q-point: (-0.25 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 0.000 -10.139 -11.616) 15.419 1.470 ( 0.000 -22.276 -12.733) 25.659 2.826 ( 0.000 -4.118 -29.618) 29.903 4.612 ( -0.000 4.811 2.315) 5.340 4.654 ( -0.000 0.571 2.596) 2.659 5.511 ( 0.000 -2.382 -9.204) 9.507 5.532 ( 0.000 -4.044 -10.107) 10.886 9.353 ( -0.000 -4.264 19.110) 19.580 27.508 ( -0.000 0.833 -0.728) 1.106 ======================= Grid point 435 (167/224) ======================= q-point: (-0.25 -0.18 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 1.263 3.823 -2.521) 4.750 3.073 ( 6.203 0.252 -6.691) 9.128 3.592 ( -7.871 -15.858 2.634) 17.899 5.268 ( 5.507 8.509 -4.947) 11.278 5.335 ( 2.415 0.799 -0.307) 2.563 6.448 ( 6.287 8.591 -2.772) 11.000 6.659 ( -1.125 9.486 4.146) 10.414 7.353 ( -7.840 -19.279 -4.850) 21.370 27.453 ( 0.095 0.139 0.825) 0.842 ======================= Grid point 436 (168/224) ======================= q-point: ( 0.75 -0.18 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( -3.020 3.020 -3.058) 5.253 3.190 ( 10.182 -10.182 -8.294) 16.617 3.234 ( -0.818 0.818 6.932) 7.028 5.367 ( 1.054 -1.054 -0.605) 1.609 5.384 ( -0.993 0.993 1.099) 1.783 6.651 ( -1.472 1.472 -6.366) 6.698 6.731 ( -7.297 7.297 5.920) 11.898 7.067 ( 7.251 -7.251 -5.894) 11.827 27.456 ( -0.018 0.018 0.930) 0.931 ======================= Grid point 471 (169/224) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( -0.000 17.249 0.000) 17.249 2.121 ( -0.000 7.818 0.000) 7.818 3.571 ( 0.000 -16.053 -0.000) 16.053 4.109 ( -0.000 24.195 0.000) 24.195 4.458 ( 0.000 -6.280 -0.000) 6.280 5.969 ( -0.000 11.909 0.000) 11.909 6.138 ( -0.000 17.003 0.000) 17.003 9.402 ( 0.000 -15.221 -0.000) 15.221 27.508 ( -0.000 0.028 0.000) 0.028 ======================= Grid point 472 (170/224) ======================= q-point: ( 0.19 -0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( 7.780 4.302 0.000) 8.890 2.364 ( -2.427 16.097 -0.000) 16.279 3.408 ( 9.073 -1.850 0.000) 9.260 4.417 ( -5.290 10.347 -0.000) 11.622 4.594 ( 22.963 -7.997 0.000) 24.316 6.120 ( -4.788 9.022 -0.000) 10.214 6.479 ( -1.117 17.169 -0.000) 17.206 8.931 ( -14.593 -16.749 -0.000) 22.214 27.515 ( 0.161 0.548 0.000) 0.571 ======================= Grid point 473 (171/224) ======================= q-point: ( 0.19 -0.19 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( 12.571 2.410 0.000) 12.800 2.643 ( -2.475 15.130 -0.000) 15.331 3.861 ( 23.948 9.528 0.000) 25.774 4.305 ( -11.847 -3.424 -0.000) 12.332 4.946 ( 29.740 -11.908 0.000) 32.035 6.198 ( -4.097 8.821 -0.000) 9.726 6.764 ( -3.860 15.560 -0.000) 16.032 8.180 ( -25.284 -15.639 -0.000) 29.729 27.535 ( 0.200 0.916 0.000) 0.938 ======================= Grid point 474 (172/224) ======================= q-point: ( 0.19 -0.19 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.834 ( -5.998 12.118 -0.000) 13.521 2.917 ( 13.972 2.158 0.000) 14.138 3.877 ( -14.113 -10.039 -0.000) 17.320 4.545 ( 22.526 6.411 0.000) 23.420 5.247 ( 29.066 -18.429 0.000) 34.416 6.353 ( 0.496 10.779 -0.000) 10.790 6.941 ( -7.309 12.992 -0.000) 14.907 7.375 ( -27.041 -9.241 -0.000) 28.577 27.556 ( -0.055 0.896 -0.000) 0.898 ======================= Grid point 475 (173/224) ======================= q-point: ( 0.19 0.81 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( -9.194 9.194 -0.000) 13.003 3.169 ( 7.037 -7.037 0.000) 9.952 3.524 ( -2.692 2.692 -0.000) 3.807 4.865 ( 7.392 -7.392 0.000) 10.454 5.353 ( 25.494 -25.494 0.000) 36.054 6.595 ( 0.309 -0.309 0.000) 0.437 6.866 ( -15.042 15.042 -0.000) 21.273 6.997 ( -10.351 10.351 -0.000) 14.638 27.565 ( -0.519 0.519 -0.000) 0.734 ======================= Grid point 485 (174/224) ======================= q-point: ( 0.34 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( 0.000 0.565 -1.640) 1.735 2.669 ( -0.000 13.585 -3.892) 14.132 3.275 ( -0.000 1.943 2.681) 3.311 4.268 ( 0.000 -2.382 0.195) 2.390 4.641 ( -0.000 -3.159 7.250) 7.908 6.273 ( -0.000 2.350 -0.290) 2.368 6.701 ( -0.000 13.801 -12.353) 18.522 8.874 ( 0.000 -14.960 12.366) 19.410 27.514 ( -0.000 1.007 -1.455) 1.769 ======================= Grid point 486 (175/224) ======================= q-point: (-0.66 -0.20 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 9.569 -1.659 -1.533) 9.832 2.917 ( -1.320 12.005 -6.228) 13.588 3.606 ( 18.337 9.261 2.256) 20.666 4.332 ( 4.715 -7.825 1.622) 9.278 4.413 ( 0.646 -9.387 5.381) 10.839 6.286 ( 0.898 -0.425 -1.468) 1.773 6.917 ( -2.679 9.104 -18.241) 20.562 8.453 ( -10.658 -13.749 19.593) 26.202 27.539 ( -0.017 1.354 -1.646) 2.131 ======================= Grid point 488 (176/224) ======================= q-point: (-0.66 -0.20 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( 15.652 -2.792 -2.311) 16.066 3.060 ( -4.071 6.466 -9.748) 12.386 3.894 ( -5.698 -17.297 8.451) 20.077 4.187 ( 21.909 2.803 0.491) 22.093 4.556 ( 11.579 -3.697 0.715) 12.176 6.343 ( 5.608 0.244 -3.233) 6.478 6.909 ( -7.036 -0.756 -22.669) 23.748 8.022 ( -11.311 -3.647 26.690) 29.216 27.563 ( -0.353 1.317 -1.829) 2.282 ======================= Grid point 489 (177/224) ======================= q-point: (-0.66 -0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.773 ( 10.992 -10.992 -2.779) 15.792 3.024 ( -2.858 2.858 -13.353) 13.951 3.631 ( 3.467 -3.467 11.449) 12.454 4.455 ( 14.371 -14.371 -2.435) 20.469 4.642 ( 4.749 -4.749 2.650) 7.220 6.466 ( 4.525 -4.525 -2.769) 6.972 6.739 ( -2.275 2.275 -22.754) 22.980 7.881 ( -6.415 6.415 26.851) 28.342 27.573 ( -0.895 0.895 -1.904) 2.286 ======================= Grid point 500 (178/224) ======================= q-point: (-0.51 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 0.000 -5.330 -2.365) 5.831 2.890 ( 0.000 3.872 -13.065) 13.627 3.748 ( -0.000 15.215 3.542) 15.622 4.152 ( 0.000 -20.456 4.998) 21.058 4.349 ( -0.000 0.510 2.937) 2.981 6.147 ( 0.000 -5.729 -3.657) 6.797 6.557 ( 0.000 -1.947 -21.692) 21.779 8.804 ( -0.000 -8.651 23.825) 25.347 27.521 ( 0.000 1.404 -2.610) 2.964 ======================= Grid point 501 (179/224) ======================= q-point: (-0.51 -0.20 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 11.049 -7.652 -3.672) 13.933 2.830 ( -1.269 -9.674 -13.699) 16.818 3.741 ( 0.055 -13.862 2.316) 14.054 4.090 ( 2.848 10.203 1.914) 10.765 4.470 ( 5.234 3.579 3.313) 7.154 6.077 ( 5.193 -4.939 -5.524) 9.048 6.427 ( -1.403 -8.954 -19.072) 21.116 8.621 ( -2.631 -4.799 24.888) 25.483 27.547 ( -0.372 1.411 -2.903) 3.249 ======================= Grid point 502 (180/224) ======================= q-point: (-0.51 -0.20 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 12.093 -12.093 -6.136) 18.169 2.626 ( 9.420 -9.420 -10.379) 16.888 3.621 ( 3.027 -3.027 -0.546) 4.316 4.218 ( -2.636 2.636 0.362) 3.746 4.585 ( 1.441 -1.441 3.191) 3.787 6.150 ( 6.469 -6.469 -5.124) 10.486 6.236 ( 4.756 -4.756 -17.445) 18.697 8.544 ( -0.182 0.182 24.113) 24.115 27.559 ( -0.978 0.978 -3.006) 3.309 ======================= Grid point 513 (181/224) ======================= q-point: (-0.36 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 0.000 -10.465 -6.124) 12.125 2.206 ( 0.000 -23.508 -11.751) 26.281 3.399 ( 0.000 -7.579 -13.893) 15.826 4.399 ( -0.000 11.103 2.739) 11.436 4.557 ( -0.000 3.091 3.216) 4.460 5.769 ( 0.000 -5.417 -7.515) 9.264 5.904 ( 0.000 -8.729 -13.345) 15.946 9.019 ( -0.000 -5.328 21.878) 22.517 27.520 ( 0.000 1.225 -2.407) 2.701 ======================= Grid point 514 (182/224) ======================= q-point: (-0.36 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 7.868 -7.868 -9.523) 14.646 1.884 ( 16.340 -16.340 -8.394) 24.585 3.344 ( 1.411 -1.411 -17.270) 17.385 4.489 ( -6.402 6.402 2.027) 9.278 4.622 ( 0.084 -0.084 2.319) 2.322 5.745 ( 3.611 -3.611 -11.041) 12.165 5.774 ( 5.027 -5.027 -7.390) 10.254 8.956 ( 2.541 -2.541 21.356) 21.656 27.534 ( -0.725 0.725 -2.451) 2.657 ======================= Grid point 526 (183/224) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 0.000 0.000 -13.607) 13.607 1.206 ( 0.000 0.000 -13.607) 13.607 2.792 ( 0.000 0.000 -31.690) 31.690 4.659 ( -0.000 -0.000 1.859) 1.859 4.659 ( -0.000 -0.000 1.859) 1.859 5.489 ( 0.000 0.000 -9.034) 9.034 5.489 ( 0.000 0.000 -9.034) 9.034 9.304 ( -0.000 -0.000 18.469) 18.469 27.517 ( 0.000 0.000 -0.697) 0.697 ======================= Grid point 532 (184/224) ======================= q-point: (-0.21 -0.21 0.68) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( 2.881 2.881 -2.616) 4.841 3.064 ( 0.962 0.962 -9.118) 9.219 3.339 ( -8.742 -8.742 5.877) 13.689 5.347 ( 0.715 0.715 -2.292) 2.505 5.372 ( 2.397 2.397 -0.307) 3.404 6.601 ( 5.795 5.795 -6.161) 10.253 6.790 ( 2.548 2.548 6.552) 7.477 7.071 ( -8.004 -8.004 -5.591) 12.624 27.455 ( 0.067 0.067 0.884) 0.889 ======================= Grid point 567 (185/224) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( -0.000 3.978 0.000) 3.978 2.399 ( -0.000 16.136 0.000) 16.136 3.315 ( 0.000 -8.558 -0.000) 8.558 4.344 ( 0.000 -4.843 -0.000) 4.843 4.471 ( -0.000 11.247 0.000) 11.247 6.169 ( -0.000 7.690 0.000) 7.690 6.491 ( -0.000 17.711 0.000) 17.711 9.081 ( 0.000 -16.547 -0.000) 16.547 27.514 ( -0.000 0.551 0.000) 0.551 ======================= Grid point 568 (186/224) ======================= q-point: ( 0.23 -0.23 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 8.522 1.118 0.000) 8.595 2.685 ( -2.012 15.559 -0.000) 15.688 3.437 ( 16.946 4.564 0.000) 17.549 4.451 ( 17.712 -5.888 0.000) 18.665 4.490 ( -6.280 -3.117 -0.000) 7.011 6.257 ( -1.880 4.426 -0.000) 4.809 6.825 ( -2.113 16.920 -0.000) 17.051 8.584 ( -13.984 -17.823 -0.000) 22.655 27.531 ( 0.113 1.044 -0.000) 1.050 ======================= Grid point 569 (187/224) ======================= q-point: ( 0.23 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( 14.415 -0.049 0.000) 14.415 2.933 ( -3.740 13.494 -0.000) 14.002 4.048 ( 25.520 8.483 0.000) 26.893 4.130 ( -10.663 -13.498 -0.000) 17.201 4.715 ( 22.516 -10.445 0.000) 24.821 6.330 ( 1.489 4.295 0.000) 4.546 7.071 ( -5.476 14.719 -0.000) 15.705 7.868 ( -20.933 -15.658 -0.000) 26.141 27.556 ( -0.030 1.229 -0.000) 1.230 ======================= Grid point 570 (188/224) ======================= q-point: (-0.77 -0.23 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.925 ( 15.332 -1.965 0.000) 15.457 3.062 ( -7.270 10.385 -0.000) 12.676 3.640 ( -7.159 -12.515 -0.000) 14.418 4.619 ( 17.988 0.719 0.000) 18.002 4.866 ( 20.313 -18.629 0.000) 27.562 6.504 ( 6.130 3.807 0.000) 7.216 7.194 ( -9.006 11.953 -0.000) 14.966 7.224 ( -17.395 -5.602 -0.000) 18.275 27.575 ( -0.472 0.983 -0.000) 1.091 ======================= Grid point 582 (189/224) ======================= q-point: (-0.62 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( 0.000 -2.241 -1.620) 2.765 2.931 ( -0.000 12.136 -6.772) 13.897 3.408 ( -0.000 10.738 2.751) 11.085 4.242 ( 0.000 -0.568 0.484) 0.747 4.448 ( 0.000 -14.963 7.133) 16.576 6.276 ( 0.000 -1.912 -1.153) 2.233 6.945 ( 0.000 9.752 -18.793) 21.172 8.562 ( 0.000 -15.759 19.301) 24.917 27.539 ( -0.000 1.432 -1.643) 2.180 ======================= Grid point 584 (190/224) ======================= q-point: (-0.62 -0.24 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 10.809 -4.468 -1.632) 11.809 3.123 ( -2.056 7.558 -10.443) 13.054 3.820 ( 13.135 11.193 1.635) 17.335 3.985 ( -2.918 -21.451 7.847) 23.027 4.366 ( 6.744 1.116 1.478) 6.994 6.245 ( 3.705 -3.350 -2.221) 5.466 7.017 ( -3.670 -0.476 -24.658) 24.934 8.202 ( -6.171 -10.020 26.840) 29.307 27.569 ( -0.198 1.604 -1.852) 2.458 ======================= Grid point 585 (191/224) ======================= q-point: (-0.62 -0.24 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 16.435 -6.559 -2.631) 17.890 3.075 ( -2.096 -7.279 -13.441) 15.428 3.608 ( -0.423 -7.650 9.956) 12.563 4.201 ( 10.155 -0.367 -0.230) 10.164 4.533 ( 6.033 0.311 2.079) 6.389 6.320 ( 8.557 -2.511 -3.088) 9.437 6.804 ( -3.421 -8.877 -22.006) 23.974 8.002 ( -5.298 1.372 25.997) 26.567 27.590 ( -0.729 1.321 -1.988) 2.496 ======================= Grid point 597 (192/224) ======================= q-point: (-0.47 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( 0.000 -7.998 -3.008) 8.545 2.844 ( 0.000 -11.100 -13.817) 17.723 3.743 ( 0.000 -15.291 1.954) 15.416 4.064 ( -0.000 15.340 3.115) 15.653 4.412 ( -0.000 4.144 2.886) 5.050 6.022 ( 0.000 -6.319 -4.713) 7.883 6.442 ( 0.000 -9.521 -19.858) 22.022 8.648 ( -0.000 -6.404 24.875) 25.686 27.551 ( 0.000 1.520 -2.928) 3.299 ======================= Grid point 598 (193/224) ======================= q-point: (-0.47 -0.24 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 11.022 -8.796 -5.045) 14.977 2.473 ( 5.228 -23.109 -8.750) 25.257 3.597 ( 0.076 -1.610 -4.290) 4.582 4.289 ( -3.995 9.077 1.765) 10.073 4.539 ( 2.848 2.957 2.651) 4.887 5.985 ( 7.346 -4.063 -5.808) 10.207 6.197 ( 0.703 -12.877 -14.311) 19.265 8.549 ( -0.249 -2.410 22.658) 22.787 27.575 ( -0.582 1.247 -3.096) 3.388 ======================= Grid point 610 (194/224) ======================= q-point: (-0.32 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 0.000 -7.452 -8.303) 11.157 1.703 ( 0.000 -22.505 -9.475) 24.418 3.335 ( 0.000 -0.482 -18.770) 18.777 4.569 ( -0.000 5.599 1.954) 5.930 4.607 ( -0.000 1.747 2.025) 2.674 5.689 ( 0.000 -2.546 -7.629) 8.043 5.738 ( 0.000 -6.785 -9.369) 11.568 8.929 ( -0.000 -3.285 20.771) 21.029 27.542 ( 0.000 0.810 -2.451) 2.581 ======================= Grid point 664 (195/224) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( -0.000 0.692 0.000) 0.692 2.715 ( -0.000 15.131 0.000) 15.131 3.244 ( -0.000 1.717 0.000) 1.717 4.269 ( 0.000 -2.499 -0.000) 2.499 4.554 ( 0.000 -3.024 -0.000) 3.024 6.276 ( -0.000 2.835 0.000) 2.835 6.847 ( -0.000 17.375 0.000) 17.375 8.727 ( 0.000 -18.687 -0.000) 18.687 27.530 ( -0.000 1.088 0.000) 1.088 ======================= Grid point 665 (196/224) ======================= q-point: ( 0.27 -0.27 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( 9.577 -1.690 0.000) 9.724 2.988 ( -1.830 14.212 -0.000) 14.329 3.582 ( 18.611 9.423 0.000) 20.860 4.298 ( -5.696 -15.568 -0.000) 16.577 4.365 ( 11.752 -2.548 0.000) 12.025 6.301 ( 1.214 0.040 0.000) 1.215 7.157 ( -2.934 15.801 -0.000) 16.071 8.198 ( -11.305 -20.723 -0.000) 23.606 27.557 ( -0.014 1.460 -0.000) 1.460 ======================= Grid point 666 (197/224) ======================= q-point: (-0.73 -0.27 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( 16.291 -2.735 0.000) 16.519 3.184 ( -4.726 11.293 -0.000) 12.243 3.780 ( -6.251 -20.593 -0.000) 21.521 4.179 ( 22.330 3.830 0.000) 22.656 4.550 ( 12.382 -5.113 0.000) 13.397 6.376 ( 6.239 0.380 0.000) 6.250 7.354 ( -6.687 13.151 -0.000) 14.753 7.534 ( -12.940 -17.516 -0.000) 21.777 27.583 ( -0.369 1.410 -0.000) 1.457 ======================= Grid point 668 (198/224) ======================= q-point: ( 0.27 0.73 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( 10.919 -10.919 0.000) 15.442 3.250 ( -8.111 8.111 -0.000) 11.470 3.422 ( 7.772 -7.772 0.000) 10.991 4.481 ( 15.372 -15.372 0.000) 21.740 4.614 ( 4.547 -4.547 0.000) 6.430 6.495 ( 4.533 -4.533 0.000) 6.411 7.156 ( 1.055 -1.055 0.000) 1.492 7.419 ( -10.145 10.145 -0.000) 14.347 27.595 ( -0.949 0.949 -0.000) 1.342 ======================= Grid point 680 (199/224) ======================= q-point: (-0.58 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 0.000 -5.155 -1.505) 5.370 3.143 ( -0.000 7.970 -10.523) 13.201 3.682 ( -0.000 15.617 2.430) 15.805 4.014 ( 0.000 -22.804 7.235) 23.924 4.297 ( -0.000 2.040 1.843) 2.749 6.205 ( 0.000 -4.744 -1.877) 5.102 7.055 ( 0.000 -0.339 -25.274) 25.276 8.265 ( -0.000 -12.314 26.879) 29.565 27.571 ( -0.000 1.708 -1.858) 2.524 ======================= Grid point 681 (200/224) ======================= q-point: (-0.58 -0.27 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 11.989 -6.823 -1.953) 13.932 3.108 ( -1.131 -14.281 -12.707) 19.149 3.625 ( -0.853 -7.666 8.218) 11.271 4.053 ( 4.576 10.977 1.436) 11.979 4.418 ( 4.684 3.660 1.631) 6.164 6.163 ( 6.151 -4.473 -2.672) 8.062 6.861 ( -2.033 -14.675 -21.593) 26.186 8.087 ( -2.965 -1.239 25.097) 25.302 27.602 ( -0.414 1.631 -2.034) 2.639 ======================= Grid point 682 (201/224) ======================= q-point: (-0.58 -0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 12.100 -12.100 -2.926) 17.360 2.822 ( 13.471 -13.471 -7.764) 20.572 3.582 ( -2.251 2.251 3.289) 4.577 4.208 ( -1.433 1.433 0.460) 2.078 4.532 ( 0.848 -0.848 1.832) 2.189 6.232 ( 6.540 -6.540 -2.632) 9.617 6.608 ( 8.795 -8.795 -16.841) 20.936 8.055 ( -3.292 3.292 21.011) 21.520 27.615 ( -1.093 1.093 -2.098) 2.607 ======================= Grid point 695 (202/224) ======================= q-point: (-0.43 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 0.000 -8.720 -4.060) 9.619 2.420 ( 0.000 -27.804 -8.643) 29.116 3.599 ( 0.000 -0.905 -5.508) 5.582 4.343 ( -0.000 11.868 2.467) 12.122 4.498 ( -0.000 4.112 2.379) 4.751 5.904 ( 0.000 -5.031 -5.276) 7.290 6.191 ( 0.000 -14.321 -13.784) 19.877 8.552 ( -0.000 -3.193 21.955) 22.186 27.581 ( 0.000 1.350 -3.119) 3.399 ======================= Grid point 696 (203/224) ======================= q-point: (-0.43 -0.28 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 8.030 -8.030 -5.922) 12.807 2.034 ( 16.924 -16.924 -5.901) 24.651 3.605 ( -1.210 1.210 -7.997) 8.178 4.448 ( -6.403 6.403 1.833) 9.238 4.577 ( -0.542 0.542 1.936) 2.083 5.906 ( 4.927 -4.927 -5.169) 8.676 5.968 ( 7.123 -7.123 -9.952) 14.161 8.518 ( 0.784 -0.784 19.588) 19.620 27.596 ( -0.749 0.749 -3.170) 3.343 ======================= Grid point 708 (204/224) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 0.000 0.000 -9.358) 9.358 1.446 ( 0.000 0.000 -9.358) 9.358 3.335 ( 0.000 0.000 -20.061) 20.061 4.625 ( -0.000 -0.000 1.530) 1.530 4.625 ( -0.000 -0.000 1.530) 1.530 5.664 ( 0.000 0.000 -7.516) 7.516 5.664 ( 0.000 0.000 -7.516) 7.516 8.894 ( -0.000 -0.000 19.918) 19.918 27.550 ( 0.000 0.000 -2.434) 2.434 ======================= Grid point 762 (205/224) ======================= q-point: ( 0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 0.000 -2.360 -0.000) 2.360 3.009 ( -0.000 13.903 0.000) 13.903 3.377 ( -0.000 10.878 0.000) 10.878 4.246 ( -0.000 0.235 0.000) 0.235 4.356 ( 0.000 -16.241 -0.000) 16.241 6.288 ( 0.000 -1.495 -0.000) 1.495 7.187 ( -0.000 16.170 0.000) 16.170 8.313 ( 0.000 -22.586 -0.000) 22.586 27.557 ( -0.000 1.543 0.000) 1.543 ======================= Grid point 763 (206/224) ======================= q-point: (-0.69 -0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 10.964 -4.392 0.000) 11.811 3.253 ( -2.093 11.923 -0.000) 12.106 3.801 ( 13.868 11.738 0.000) 18.169 3.881 ( -3.546 -25.108 0.000) 25.357 4.350 ( 7.082 1.059 0.000) 7.161 6.268 ( 4.044 -3.032 0.000) 5.054 7.459 ( -3.573 13.926 -0.000) 14.377 7.736 ( -6.871 -25.010 -0.000) 25.937 27.589 ( -0.205 1.711 -0.000) 1.724 ======================= Grid point 765 (207/224) ======================= q-point: (-0.69 -0.31 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( 16.737 -6.375 0.000) 17.910 3.330 ( 2.117 -22.825 0.000) 22.923 3.387 ( -5.386 8.720 -0.000) 10.250 4.202 ( 11.247 -0.516 0.000) 11.259 4.511 ( 5.747 0.163 0.000) 5.749 6.351 ( 8.614 -2.740 0.000) 9.039 7.165 ( -1.394 -18.411 0.000) 18.463 7.598 ( -7.476 10.886 -0.000) 13.206 27.612 ( -0.763 1.395 -0.000) 1.590 ======================= Grid point 779 (208/224) ======================= q-point: (-0.54 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 0.000 -7.433 -1.642) 7.612 3.120 ( 0.000 -16.701 -12.375) 20.786 3.634 ( 0.000 -7.418 7.715) 10.703 4.008 ( -0.000 15.892 2.008) 16.018 4.367 ( -0.000 4.354 1.417) 4.578 6.097 ( 0.000 -5.676 -2.408) 6.166 6.882 ( 0.000 -16.525 -21.500) 27.116 8.118 ( -0.000 -2.034 24.743) 24.827 27.606 ( -0.000 1.745 -2.047) 2.690 ======================= Grid point 780 (209/224) ======================= q-point: (-0.54 -0.31 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 1183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 12.208 -7.826 -2.468) 14.710 2.623 ( 6.056 -27.863 -5.309) 29.004 3.633 ( -2.084 3.817 0.107) 4.350 4.257 ( -3.080 9.104 1.164) 9.681 4.495 ( 2.472 3.526 1.477) 4.552 6.074 ( 7.556 -4.184 -2.777) 9.073 6.489 ( 3.137 -19.959 -12.382) 23.697 8.115 ( -2.304 2.917 17.268) 17.663 27.633 ( -0.626 1.362 -2.154) 2.624 ======================= Grid point 794 (210/224) ======================= q-point: (-0.40 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 0.000 -6.006 -5.203) 7.946 1.867 ( 0.000 -23.515 -6.191) 24.316 3.620 ( 0.000 1.764 -8.898) 9.071 4.529 ( -0.000 6.299 1.778) 6.545 4.567 ( -0.000 2.514 1.745) 3.061 5.826 ( 0.000 -2.639 -5.366) 5.980 5.919 ( 0.000 -11.021 -7.713) 13.452 8.511 ( -0.000 -1.049 18.276) 18.306 27.603 ( 0.000 0.814 -3.182) 3.285 ======================= Grid point 861 (211/224) ======================= q-point: (-0.65 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 0.000 -5.188 -0.000) 5.188 3.273 ( -0.000 12.086 0.000) 12.086 3.655 ( -0.000 15.851 0.000) 15.851 3.917 ( 0.000 -26.582 -0.000) 26.582 4.277 ( -0.000 2.766 0.000) 2.766 6.225 ( 0.000 -4.412 -0.000) 4.412 7.495 ( -0.000 14.199 0.000) 14.199 7.806 ( 0.000 -27.597 -0.000) 27.597 27.591 ( -0.000 1.820 0.000) 1.820 ======================= Grid point 863 (212/224) ======================= q-point: (-0.65 -0.35 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 12.285 -6.613 0.000) 13.952 3.310 ( 0.334 -30.629 0.000) 30.631 3.467 ( -2.572 9.270 -0.000) 9.620 4.037 ( 5.188 11.223 0.000) 12.364 4.401 ( 4.488 3.636 0.000) 5.776 6.190 ( 6.379 -4.329 0.000) 7.710 7.195 ( -1.238 -28.003 0.000) 28.031 7.715 ( -3.993 11.327 -0.000) 12.010 27.624 ( -0.429 1.714 -0.000) 1.767 ======================= Grid point 865 (213/224) ======================= q-point: ( 0.35 0.65 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( 12.101 -12.101 0.000) 17.113 2.914 ( 16.793 -16.793 0.000) 23.749 3.535 ( -5.923 5.923 -0.000) 8.377 4.202 ( -1.018 1.018 -0.000) 1.439 4.512 ( 0.637 -0.637 0.000) 0.901 6.259 ( 6.575 -6.575 0.000) 9.299 6.828 ( 13.718 -13.718 0.000) 19.400 7.789 ( -7.884 7.884 -0.000) 11.149 27.638 ( -1.137 1.137 -0.000) 1.609 ======================= Grid point 879 (214/224) ======================= q-point: (-0.51 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 0.000 -7.887 -2.035) 8.145 2.564 ( 0.000 -32.018 -4.926) 32.395 3.655 ( -0.000 4.282 -0.637) 4.329 4.300 ( -0.000 12.495 1.556) 12.592 4.459 ( -0.000 4.515 1.253) 4.685 5.988 ( 0.000 -4.796 -2.691) 5.500 6.460 ( 0.000 -22.785 -11.015) 25.308 8.140 ( -0.000 2.876 16.010) 16.266 27.639 ( -0.000 1.461 -2.169) 2.615 ======================= Grid point 880 (215/224) ======================= q-point: (-0.51 -0.35 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 644 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 8.153 -8.153 -2.814) 11.869 2.130 ( 17.780 -17.780 -3.137) 25.340 3.704 ( -2.736 2.736 -2.202) 4.452 4.415 ( -6.408 6.408 1.134) 9.133 4.543 ( -0.894 0.894 1.195) 1.740 5.988 ( 4.844 -4.844 -2.643) 7.342 6.147 ( 11.421 -11.421 -6.617) 17.454 8.173 ( -2.292 2.292 12.414) 12.830 27.655 ( -0.783 0.783 -2.209) 2.471 ======================= Grid point 894 (216/224) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 0.000 0.000 -5.736) 5.736 1.603 ( 0.000 0.000 -5.736) 5.736 3.641 ( 0.000 0.000 -9.603) 9.603 4.593 ( -0.000 -0.000 1.457) 1.457 4.593 ( -0.000 -0.000 1.457) 1.457 5.799 ( 0.000 0.000 -5.312) 5.312 5.799 ( 0.000 0.000 -5.312) 5.312 8.502 ( -0.000 -0.000 16.757) 16.757 27.612 ( 0.000 0.000 -3.187) 3.187 ======================= Grid point 963 (217/224) ======================= q-point: (-0.62 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 0.000 -7.304 -0.000) 7.304 3.307 ( 0.000 -33.042 -0.000) 33.042 3.493 ( -0.000 9.565 0.000) 9.565 3.986 ( -0.000 16.139 0.000) 16.139 4.352 ( -0.000 4.445 0.000) 4.445 6.122 ( 0.000 -5.462 -0.000) 5.462 7.208 ( 0.000 -30.980 -0.000) 30.980 7.756 ( -0.000 11.477 0.000) 11.477 27.629 ( -0.000 1.830 0.000) 1.830 ======================= Grid point 965 (218/224) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 680 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 12.564 -7.561 0.000) 14.663 2.681 ( 6.674 -30.283 0.000) 31.010 3.626 ( -3.009 6.373 -0.000) 7.047 4.244 ( -2.762 9.174 -0.000) 9.581 4.480 ( 2.298 3.658 0.000) 4.319 6.103 ( 7.552 -4.217 0.000) 8.650 6.640 ( 5.217 -25.711 0.000) 26.235 7.912 ( -4.171 8.033 -0.000) 9.052 27.656 ( -0.644 1.408 -0.000) 1.548 ======================= Grid point 982 (219/224) ======================= q-point: (-0.47 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 637 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 0.000 -5.319 -2.500) 5.877 1.964 ( 0.000 -24.578 -3.079) 24.770 3.733 ( -0.000 2.953 -2.609) 3.940 4.497 ( -0.000 6.777 1.153) 6.874 4.537 ( -0.000 2.859 1.071) 3.053 5.911 ( 0.000 -2.670 -2.747) 3.831 6.051 ( 0.000 -15.740 -4.667) 16.418 8.197 ( -0.000 2.299 10.937) 11.176 27.663 ( 0.000 0.842 -2.222) 2.376 ======================= Grid point 1064 (220/224) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 0.000 -7.653 -0.000) 7.653 2.617 ( 0.000 -34.076 -0.000) 34.076 3.656 ( -0.000 6.548 0.000) 6.548 4.283 ( -0.000 12.737 0.000) 12.737 4.446 ( -0.000 4.595 0.000) 4.595 6.016 ( 0.000 -4.716 -0.000) 4.716 6.591 ( 0.000 -28.815 -0.000) 28.815 7.955 ( -0.000 8.063 0.000) 8.063 27.663 ( -0.000 1.507 0.000) 1.507 ======================= Grid point 1066 (221/224) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 8.194 -8.194 0.000) 11.589 2.163 ( 18.203 -18.203 0.000) 25.743 3.723 ( -3.244 3.244 -0.000) 4.588 4.403 ( -6.405 6.405 -0.000) 9.059 4.530 ( -1.005 1.005 -0.000) 1.421 6.016 ( 4.813 -4.813 0.000) 6.807 6.221 ( 13.716 -13.716 0.000) 19.397 8.036 ( -4.175 4.175 -0.000) 5.905 27.679 ( -0.800 0.800 -0.000) 1.132 ======================= Grid point 1084 (222/224) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 0.000 0.000 -2.717) 2.717 1.691 ( 0.000 0.000 -2.717) 2.717 3.764 ( 0.000 0.000 -2.870) 2.870 4.567 ( -0.000 -0.000 0.980) 0.980 4.567 ( -0.000 -0.000 0.980) 0.980 5.884 ( 0.000 0.000 -2.729) 2.729 5.884 ( 0.000 0.000 -2.729) 2.729 8.222 ( -0.000 -0.000 9.440) 9.440 27.672 ( 0.000 0.000 -2.234) 2.234 ======================= Grid point 1170 (223/224) ======================= q-point: (-0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 0.000 -5.122 -0.000) 5.122 1.996 ( 0.000 -25.036 -0.000) 25.036 3.756 ( -0.000 3.311 0.000) 3.311 4.485 ( -0.000 6.947 0.000) 6.947 4.525 ( -0.000 2.928 0.000) 2.928 5.940 ( 0.000 -2.675 -0.000) 2.675 6.102 ( 0.000 -18.042 -0.000) 18.042 8.079 ( -0.000 4.150 0.000) 4.150 27.688 ( -0.000 0.858 0.000) 0.858 ======================= Grid point 1273 (224/224) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 0.000 0.000 -0.000) 0.000 1.719 ( 0.000 0.000 -0.000) 0.000 3.790 ( 0.000 0.000 -0.000) 0.000 4.556 ( 0.000 0.000 -0.000) 0.000 4.556 ( 0.000 0.000 -0.000) 0.000 5.913 ( 0.000 0.000 -0.000) 0.000 5.913 ( 0.000 0.000 -0.000) 0.000 8.121 ( 0.000 0.000 -0.000) 0.000 27.696 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21294 10.0 1210.746 1210.746 1000.050 -0.000 -0.000 -0.000 3/21294 20.0 280.753 280.753 280.251 -0.000 -0.000 -0.000 3/21294 30.0 89.488 89.488 90.879 -0.000 -0.000 -0.000 3/21294 40.0 44.447 44.447 44.217 -0.000 -0.000 -0.000 3/21294 50.0 27.873 27.873 26.996 -0.000 -0.000 -0.000 3/21294 60.0 19.950 19.950 18.840 -0.000 -0.000 -0.000 3/21294 70.0 15.477 15.477 14.429 -0.000 -0.000 -0.000 3/21294 80.0 12.653 12.653 12.543 -0.000 -0.000 -0.000 3/21294 90.0 10.732 10.732 14.801 -0.000 -0.000 -0.000 3/21294 100.0 9.375 9.375 26.455 -0.000 -0.000 -0.000 3/21294 110.0 8.426 8.426 57.051 -0.000 -0.000 -0.000 3/21294 120.0 7.826 7.826 119.959 -0.000 -0.000 -0.000 3/21294 130.0 7.565 7.565 230.788 -0.000 -0.000 -0.000 3/21294 140.0 7.658 7.658 405.264 -0.000 -0.000 -0.000 3/21294 150.0 8.129 8.129 657.234 -0.000 -0.000 -0.000 3/21294 160.0 8.996 8.996 997.223 -0.000 -0.000 -0.000 3/21294 170.0 10.270 10.270 1431.688 -0.000 -0.000 -0.000 3/21294 180.0 11.947 11.947 1962.905 -0.000 -0.000 -0.000 3/21294 190.0 14.014 14.014 2589.326 -0.000 -0.000 0.000 3/21294 200.0 16.448 16.448 3306.209 -0.000 -0.000 0.000 3/21294 210.0 19.216 19.216 4106.371 -0.000 -0.000 0.000 3/21294 220.0 22.282 22.282 4980.948 -0.000 -0.000 0.000 3/21294 230.0 25.607 25.607 5920.078 -0.000 -0.000 0.000 3/21294 240.0 29.149 29.149 6913.483 -0.000 -0.000 0.000 3/21294 250.0 32.868 32.868 7950.921 -0.000 -0.000 0.000 3/21294 260.0 36.727 36.727 9022.530 -0.000 -0.000 0.000 3/21294 270.0 40.688 40.688 10119.066 -0.000 -0.000 0.000 3/21294 280.0 44.720 44.720 11232.052 -0.000 -0.000 0.000 3/21294 290.0 48.793 48.793 12353.860 -0.000 -0.000 0.000 3/21294 300.0 52.881 52.881 13477.737 -0.000 -0.000 0.000 3/21294 310.0 56.961 56.961 14597.798 -0.000 -0.000 0.000 3/21294 320.0 61.014 61.014 15708.990 -0.000 -0.000 0.000 3/21294 330.0 65.023 65.023 16807.034 -0.000 -0.000 0.000 3/21294 340.0 68.975 68.975 17888.364 -0.000 -0.000 0.000 3/21294 350.0 72.858 72.858 18950.057 -0.000 -0.000 0.000 3/21294 360.0 76.663 76.663 19989.765 -0.000 -0.000 0.000 3/21294 370.0 80.383 80.383 21005.645 -0.000 -0.000 0.000 3/21294 380.0 84.013 84.013 21996.297 -0.000 -0.000 0.000 3/21294 390.0 87.548 87.548 22960.705 -0.000 -0.000 0.000 3/21294 400.0 90.986 90.986 23898.179 -0.000 -0.000 0.000 3/21294 410.0 94.324 94.324 24808.312 -0.000 -0.000 0.000 3/21294 420.0 97.562 97.562 25690.928 -0.000 -0.000 0.000 3/21294 430.0 100.701 100.701 26546.055 -0.000 -0.000 0.000 3/21294 440.0 103.740 103.740 27373.879 -0.000 -0.000 0.000 3/21294 450.0 106.680 106.680 28174.724 -0.000 -0.000 0.000 3/21294 460.0 109.523 109.523 28949.021 -0.000 -0.000 0.000 3/21294 470.0 112.271 112.271 29697.290 -0.000 -0.000 0.000 3/21294 480.0 114.926 114.926 30420.116 -0.000 -0.000 0.000 3/21294 490.0 117.490 117.490 31118.139 -0.000 -0.000 0.000 3/21294 500.0 119.966 119.966 31792.037 -0.000 -0.000 0.000 3/21294 510.0 122.356 122.356 32442.514 -0.000 -0.000 0.000 3/21294 520.0 124.663 124.663 33070.292 -0.000 -0.000 0.000 3/21294 530.0 126.889 126.889 33676.103 -0.000 -0.000 0.000 3/21294 540.0 129.037 129.037 34260.681 -0.000 -0.000 0.000 3/21294 550.0 131.109 131.109 34824.760 -0.000 -0.000 0.000 3/21294 560.0 133.110 133.110 35369.063 -0.000 -0.000 0.000 3/21294 570.0 135.040 135.040 35894.304 -0.000 -0.000 0.000 3/21294 580.0 136.902 136.902 36401.186 -0.000 -0.000 0.000 3/21294 590.0 138.700 138.700 36890.393 -0.000 -0.000 0.000 3/21294 600.0 140.435 140.435 37362.593 -0.000 -0.000 0.000 3/21294 610.0 142.110 142.110 37818.435 -0.000 -0.000 0.000 3/21294 620.0 143.727 143.727 38258.548 -0.000 -0.000 0.000 3/21294 630.0 145.289 145.289 38683.542 -0.000 -0.000 0.000 3/21294 640.0 146.797 146.797 39094.006 -0.000 -0.000 0.000 3/21294 650.0 148.254 148.254 39490.507 -0.000 -0.000 0.000 3/21294 660.0 149.661 149.661 39873.593 -0.000 -0.000 0.000 3/21294 670.0 151.021 151.021 40243.790 -0.000 -0.000 0.000 3/21294 680.0 152.336 152.336 40601.606 -0.000 -0.000 0.000 3/21294 690.0 153.606 153.606 40947.528 -0.000 -0.000 0.000 3/21294 700.0 154.835 154.835 41282.022 -0.000 -0.000 0.000 3/21294 710.0 156.023 156.023 41605.538 -0.000 -0.000 0.000 3/21294 720.0 157.173 157.173 41918.506 -0.000 -0.000 0.000 3/21294 730.0 158.285 158.285 42221.339 -0.000 -0.000 0.000 3/21294 740.0 159.361 159.361 42514.431 -0.000 -0.000 0.000 3/21294 750.0 160.403 160.403 42798.163 -0.000 -0.000 0.000 3/21294 760.0 161.411 161.411 43072.896 -0.000 -0.000 0.000 3/21294 770.0 162.388 162.388 43338.979 -0.000 -0.000 0.000 3/21294 780.0 163.335 163.335 43596.744 -0.000 -0.000 0.000 3/21294 790.0 164.251 164.251 43846.510 -0.000 -0.000 0.000 3/21294 800.0 165.140 165.140 44088.583 -0.000 -0.000 0.000 3/21294 810.0 166.001 166.001 44323.253 -0.000 -0.000 0.000 3/21294 820.0 166.836 166.836 44550.802 -0.000 -0.000 0.000 3/21294 830.0 167.646 167.646 44771.496 -0.000 -0.000 0.000 3/21294 840.0 168.432 168.432 44985.592 -0.000 -0.000 0.000 3/21294 850.0 169.194 169.194 45193.335 -0.000 -0.000 0.000 3/21294 860.0 169.933 169.933 45394.960 -0.000 -0.000 0.000 3/21294 870.0 170.651 170.651 45590.693 -0.000 -0.000 0.000 3/21294 880.0 171.348 171.348 45780.749 -0.000 -0.000 0.000 3/21294 890.0 172.025 172.025 45965.334 -0.000 -0.000 0.000 3/21294 900.0 172.683 172.683 46144.646 -0.000 -0.000 0.000 3/21294 910.0 173.322 173.322 46318.874 -0.000 -0.000 0.000 3/21294 920.0 173.943 173.943 46488.200 -0.000 -0.000 0.000 3/21294 930.0 174.546 174.546 46652.798 -0.000 -0.000 0.000 3/21294 940.0 175.133 175.133 46812.834 -0.000 -0.000 0.000 3/21294 950.0 175.703 175.703 46968.469 -0.000 -0.000 0.000 3/21294 960.0 176.258 176.258 47119.856 -0.000 -0.000 0.000 3/21294 970.0 176.798 176.798 47267.141 -0.000 -0.000 0.000 3/21294 980.0 177.323 177.323 47410.466 -0.000 -0.000 0.000 3/21294 990.0 177.834 177.834 47549.967 -0.000 -0.000 0.000 3/21294 1000.0 178.331 178.331 47685.772 -0.000 -0.000 0.000 3/21294 Thermal conductivity related properties were written into "kappa-m113182.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:43:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|