----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:12:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 -2.140937034999999 2.140937034999999 3.539063350000000 b 2.140937034999999 -2.140937034999999 3.539063350000000 c 2.140937034999999 2.140937034999999 -3.539063350000000 Atomic positions (fractional): *1 F 0.29160044101950 0.29160044101950 0.00000000000000 18.998 2 F 0.70839955898050 0.70839955898050 0.00000000000000 18.998 *3 Xe 0.00000000000000 0.00000000000000 0.00000000000000 131.293 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.281874069999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.281874069999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.078126700000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.29160044101950 18.998 > 1 2 F 0.50000000000000 0.50000000000000 0.20839955898050 18.998 > 2 3 F 0.50000000000000 0.50000000000000 0.79160044101950 18.998 > 1 4 F 0.00000000000000 0.00000000000000 0.70839955898050 18.998 > 2 *5 Xe 0.00000000000000 0.00000000000000 0.00000000000000 131.293 > 3 6 Xe 0.50000000000000 0.50000000000000 0.50000000000000 131.293 > 3 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.845622209999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.845622209999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.156253400000001 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.14580022050975 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.14580022050975 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.14580022050975 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.14580022050975 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.14580022050975 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.14580022050975 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.14580022050975 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.14580022050975 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.14580022050975 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.64580022050975 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.64580022050975 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.64580022050975 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.64580022050975 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.64580022050975 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.64580022050975 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.64580022050975 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.64580022050975 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.64580022050975 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.10419977949025 18.998 > 2 20 F 0.50000000000000 0.16666666666667 0.10419977949025 18.998 > 2 21 F 0.83333333333333 0.16666666666667 0.10419977949025 18.998 > 2 22 F 0.16666666666667 0.50000000000000 0.10419977949025 18.998 > 2 23 F 0.50000000000000 0.50000000000000 0.10419977949025 18.998 > 2 24 F 0.83333333333333 0.50000000000000 0.10419977949025 18.998 > 2 25 F 0.16666666666667 0.83333333333333 0.10419977949025 18.998 > 2 26 F 0.50000000000000 0.83333333333333 0.10419977949025 18.998 > 2 27 F 0.83333333333333 0.83333333333333 0.10419977949025 18.998 > 2 28 F 0.16666666666667 0.16666666666667 0.60419977949025 18.998 > 2 29 F 0.50000000000000 0.16666666666667 0.60419977949025 18.998 > 2 30 F 0.83333333333333 0.16666666666667 0.60419977949025 18.998 > 2 31 F 0.16666666666667 0.50000000000000 0.60419977949025 18.998 > 2 32 F 0.50000000000000 0.50000000000000 0.60419977949025 18.998 > 2 33 F 0.83333333333333 0.50000000000000 0.60419977949025 18.998 > 2 34 F 0.16666666666667 0.83333333333333 0.60419977949025 18.998 > 2 35 F 0.50000000000000 0.83333333333333 0.60419977949025 18.998 > 2 36 F 0.83333333333333 0.83333333333333 0.60419977949025 18.998 > 2 37 F 0.16666666666667 0.16666666666667 0.39580022050975 18.998 > 1 38 F 0.50000000000000 0.16666666666667 0.39580022050975 18.998 > 1 39 F 0.83333333333333 0.16666666666667 0.39580022050975 18.998 > 1 40 F 0.16666666666667 0.50000000000000 0.39580022050975 18.998 > 1 41 F 0.50000000000000 0.50000000000000 0.39580022050975 18.998 > 1 42 F 0.83333333333333 0.50000000000000 0.39580022050975 18.998 > 1 43 F 0.16666666666667 0.83333333333333 0.39580022050975 18.998 > 1 44 F 0.50000000000000 0.83333333333333 0.39580022050975 18.998 > 1 45 F 0.83333333333333 0.83333333333333 0.39580022050975 18.998 > 1 46 F 0.16666666666667 0.16666666666667 0.89580022050975 18.998 > 1 47 F 0.50000000000000 0.16666666666667 0.89580022050975 18.998 > 1 48 F 0.83333333333333 0.16666666666667 0.89580022050975 18.998 > 1 49 F 0.16666666666667 0.50000000000000 0.89580022050975 18.998 > 1 50 F 0.50000000000000 0.50000000000000 0.89580022050975 18.998 > 1 51 F 0.83333333333333 0.50000000000000 0.89580022050975 18.998 > 1 52 F 0.16666666666667 0.83333333333333 0.89580022050975 18.998 > 1 53 F 0.50000000000000 0.83333333333333 0.89580022050975 18.998 > 1 54 F 0.83333333333333 0.83333333333333 0.89580022050975 18.998 > 1 55 F 0.00000000000000 0.00000000000000 0.35419977949025 18.998 > 2 56 F 0.33333333333333 0.00000000000000 0.35419977949025 18.998 > 2 57 F 0.66666666666667 0.00000000000000 0.35419977949025 18.998 > 2 58 F 0.00000000000000 0.33333333333333 0.35419977949025 18.998 > 2 59 F 0.33333333333333 0.33333333333333 0.35419977949025 18.998 > 2 60 F 0.66666666666667 0.33333333333333 0.35419977949025 18.998 > 2 61 F 0.00000000000000 0.66666666666667 0.35419977949025 18.998 > 2 62 F 0.33333333333333 0.66666666666667 0.35419977949025 18.998 > 2 63 F 0.66666666666667 0.66666666666667 0.35419977949025 18.998 > 2 64 F 0.00000000000000 0.00000000000000 0.85419977949025 18.998 > 2 65 F 0.33333333333333 0.00000000000000 0.85419977949025 18.998 > 2 66 F 0.66666666666667 0.00000000000000 0.85419977949025 18.998 > 2 67 F 0.00000000000000 0.33333333333333 0.85419977949025 18.998 > 2 68 F 0.33333333333333 0.33333333333333 0.85419977949025 18.998 > 2 69 F 0.66666666666667 0.33333333333333 0.85419977949025 18.998 > 2 70 F 0.00000000000000 0.66666666666667 0.85419977949025 18.998 > 2 71 F 0.33333333333333 0.66666666666667 0.85419977949025 18.998 > 2 72 F 0.66666666666667 0.66666666666667 0.85419977949025 18.998 > 2 *73 Xe 0.00000000000000 0.00000000000000 0.00000000000000 131.293 > 3 74 Xe 0.33333333333333 0.00000000000000 0.00000000000000 131.293 > 3 75 Xe 0.66666666666667 0.00000000000000 0.00000000000000 131.293 > 3 76 Xe 0.00000000000000 0.33333333333333 0.00000000000000 131.293 > 3 77 Xe 0.33333333333333 0.33333333333333 0.00000000000000 131.293 > 3 78 Xe 0.66666666666667 0.33333333333333 0.00000000000000 131.293 > 3 79 Xe 0.00000000000000 0.66666666666667 0.00000000000000 131.293 > 3 80 Xe 0.33333333333333 0.66666666666667 0.00000000000000 131.293 > 3 81 Xe 0.66666666666667 0.66666666666667 0.00000000000000 131.293 > 3 82 Xe 0.00000000000000 0.00000000000000 0.50000000000000 131.293 > 3 83 Xe 0.33333333333333 0.00000000000000 0.50000000000000 131.293 > 3 84 Xe 0.66666666666667 0.00000000000000 0.50000000000000 131.293 > 3 85 Xe 0.00000000000000 0.33333333333333 0.50000000000000 131.293 > 3 86 Xe 0.33333333333333 0.33333333333333 0.50000000000000 131.293 > 3 87 Xe 0.66666666666667 0.33333333333333 0.50000000000000 131.293 > 3 88 Xe 0.00000000000000 0.66666666666667 0.50000000000000 131.293 > 3 89 Xe 0.33333333333333 0.66666666666667 0.50000000000000 131.293 > 3 90 Xe 0.66666666666667 0.66666666666667 0.50000000000000 131.293 > 3 91 Xe 0.16666666666667 0.16666666666667 0.25000000000000 131.293 > 3 92 Xe 0.50000000000000 0.16666666666667 0.25000000000000 131.293 > 3 93 Xe 0.83333333333333 0.16666666666667 0.25000000000000 131.293 > 3 94 Xe 0.16666666666667 0.50000000000000 0.25000000000000 131.293 > 3 95 Xe 0.50000000000000 0.50000000000000 0.25000000000000 131.293 > 3 96 Xe 0.83333333333333 0.50000000000000 0.25000000000000 131.293 > 3 97 Xe 0.16666666666667 0.83333333333333 0.25000000000000 131.293 > 3 98 Xe 0.50000000000000 0.83333333333333 0.25000000000000 131.293 > 3 99 Xe 0.83333333333333 0.83333333333333 0.25000000000000 131.293 > 3 100 Xe 0.16666666666667 0.16666666666667 0.75000000000000 131.293 > 3 101 Xe 0.50000000000000 0.16666666666667 0.75000000000000 131.293 > 3 102 Xe 0.83333333333333 0.16666666666667 0.75000000000000 131.293 > 3 103 Xe 0.16666666666667 0.50000000000000 0.75000000000000 131.293 > 3 104 Xe 0.50000000000000 0.50000000000000 0.75000000000000 131.293 > 3 105 Xe 0.83333333333333 0.50000000000000 0.75000000000000 131.293 > 3 106 Xe 0.16666666666667 0.83333333333333 0.75000000000000 131.293 > 3 107 Xe 0.50000000000000 0.83333333333333 0.75000000000000 131.293 > 3 108 Xe 0.83333333333333 0.83333333333333 0.75000000000000 131.293 > 3 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2107937 0.0000000 0.0000000 0.0000000 2.2107937 0.0000000 0.0000000 0.0000000 3.7253463 -------------------------- Born effective charges -------------------------- 1 F -0.5231664 0.0000000 0.0000000 0.0000000 -0.5231664 0.0000000 0.0000000 0.0000000 -1.9557893 2 F -0.5231664 0.0000000 0.0000000 0.0000000 -0.5231664 0.0000000 0.0000000 0.0000000 -1.9557893 3 Xe 1.0463328 0.0000000 0.0000000 0.0000000 1.0463328 0.0000000 0.0000000 0.0000000 3.9115787 ---------------------------------------------------------------------------- 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): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 33 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 12 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- 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 |-- (1, 1), data: True |-- (12, 12), data: True |-- (33, 33), data: True |-- (42, 40), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.052 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.057 --------------------------------- 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): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 42 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 33 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 12 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- 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 |-- (1, 1), data: True |-- (12, 12), data: True |-- (33, 33), 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 2026-01-08 05:12:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:12:08]------------------------- 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 -2.140937034999999 2.140937034999999 3.539063350000000 b 2.140937034999999 -2.140937034999999 3.539063350000000 c 2.140937034999999 2.140937034999999 -3.539063350000000 Atomic positions (fractional): 1 F 0.29160044101950 0.29160044101950 0.00000000000000 18.998 2 F 0.70839955898050 0.70839955898050 0.00000000000000 18.998 3 Xe 0.00000000000000 0.00000000000000 0.00000000000000 131.293 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.845622209999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.845622209999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.156253400000001 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.14580022050975 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.14580022050975 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.14580022050975 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.14580022050975 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.14580022050975 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.14580022050975 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.14580022050975 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.14580022050975 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.14580022050975 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.64580022050975 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.64580022050975 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.64580022050975 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.64580022050975 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.64580022050975 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.64580022050975 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.64580022050975 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.64580022050975 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.64580022050975 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.10419977949025 18.998 > 19 20 F 0.50000000000000 0.16666666666667 0.10419977949025 18.998 > 19 21 F 0.83333333333333 0.16666666666667 0.10419977949025 18.998 > 19 22 F 0.16666666666667 0.50000000000000 0.10419977949025 18.998 > 19 23 F 0.50000000000000 0.50000000000000 0.10419977949025 18.998 > 19 24 F 0.83333333333333 0.50000000000000 0.10419977949025 18.998 > 19 25 F 0.16666666666667 0.83333333333333 0.10419977949025 18.998 > 19 26 F 0.50000000000000 0.83333333333333 0.10419977949025 18.998 > 19 27 F 0.83333333333333 0.83333333333333 0.10419977949025 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.60419977949025 18.998 > 19 29 F 0.50000000000000 0.16666666666667 0.60419977949025 18.998 > 19 30 F 0.83333333333333 0.16666666666667 0.60419977949025 18.998 > 19 31 F 0.16666666666667 0.50000000000000 0.60419977949025 18.998 > 19 32 F 0.50000000000000 0.50000000000000 0.60419977949025 18.998 > 19 33 F 0.83333333333333 0.50000000000000 0.60419977949025 18.998 > 19 34 F 0.16666666666667 0.83333333333333 0.60419977949025 18.998 > 19 35 F 0.50000000000000 0.83333333333333 0.60419977949025 18.998 > 19 36 F 0.83333333333333 0.83333333333333 0.60419977949025 18.998 > 19 37 F 0.16666666666667 0.16666666666667 0.39580022050975 18.998 > 1 38 F 0.50000000000000 0.16666666666667 0.39580022050975 18.998 > 1 39 F 0.83333333333333 0.16666666666667 0.39580022050975 18.998 > 1 40 F 0.16666666666667 0.50000000000000 0.39580022050975 18.998 > 1 41 F 0.50000000000000 0.50000000000000 0.39580022050975 18.998 > 1 42 F 0.83333333333333 0.50000000000000 0.39580022050975 18.998 > 1 43 F 0.16666666666667 0.83333333333333 0.39580022050975 18.998 > 1 44 F 0.50000000000000 0.83333333333333 0.39580022050975 18.998 > 1 45 F 0.83333333333333 0.83333333333333 0.39580022050975 18.998 > 1 46 F 0.16666666666667 0.16666666666667 0.89580022050975 18.998 > 1 47 F 0.50000000000000 0.16666666666667 0.89580022050975 18.998 > 1 48 F 0.83333333333333 0.16666666666667 0.89580022050975 18.998 > 1 49 F 0.16666666666667 0.50000000000000 0.89580022050975 18.998 > 1 50 F 0.50000000000000 0.50000000000000 0.89580022050975 18.998 > 1 51 F 0.83333333333333 0.50000000000000 0.89580022050975 18.998 > 1 52 F 0.16666666666667 0.83333333333333 0.89580022050975 18.998 > 1 53 F 0.50000000000000 0.83333333333333 0.89580022050975 18.998 > 1 54 F 0.83333333333333 0.83333333333333 0.89580022050975 18.998 > 1 55 F 0.00000000000000 0.00000000000000 0.35419977949025 18.998 > 19 56 F 0.33333333333333 0.00000000000000 0.35419977949025 18.998 > 19 57 F 0.66666666666667 0.00000000000000 0.35419977949025 18.998 > 19 58 F 0.00000000000000 0.33333333333333 0.35419977949025 18.998 > 19 59 F 0.33333333333333 0.33333333333333 0.35419977949025 18.998 > 19 60 F 0.66666666666667 0.33333333333333 0.35419977949025 18.998 > 19 61 F 0.00000000000000 0.66666666666667 0.35419977949025 18.998 > 19 62 F 0.33333333333333 0.66666666666667 0.35419977949025 18.998 > 19 63 F 0.66666666666667 0.66666666666667 0.35419977949025 18.998 > 19 64 F 0.00000000000000 0.00000000000000 0.85419977949025 18.998 > 19 65 F 0.33333333333333 0.00000000000000 0.85419977949025 18.998 > 19 66 F 0.66666666666667 0.00000000000000 0.85419977949025 18.998 > 19 67 F 0.00000000000000 0.33333333333333 0.85419977949025 18.998 > 19 68 F 0.33333333333333 0.33333333333333 0.85419977949025 18.998 > 19 69 F 0.66666666666667 0.33333333333333 0.85419977949025 18.998 > 19 70 F 0.00000000000000 0.66666666666667 0.85419977949025 18.998 > 19 71 F 0.33333333333333 0.66666666666667 0.85419977949025 18.998 > 19 72 F 0.66666666666667 0.66666666666667 0.85419977949025 18.998 > 19 73 Xe 0.00000000000000 0.00000000000000 0.00000000000000 131.293 > 73 74 Xe 0.33333333333333 0.00000000000000 0.00000000000000 131.293 > 73 75 Xe 0.66666666666667 0.00000000000000 0.00000000000000 131.293 > 73 76 Xe 0.00000000000000 0.33333333333333 0.00000000000000 131.293 > 73 77 Xe 0.33333333333333 0.33333333333333 0.00000000000000 131.293 > 73 78 Xe 0.66666666666667 0.33333333333333 0.00000000000000 131.293 > 73 79 Xe 0.00000000000000 0.66666666666667 0.00000000000000 131.293 > 73 80 Xe 0.33333333333333 0.66666666666667 0.00000000000000 131.293 > 73 81 Xe 0.66666666666667 0.66666666666667 0.00000000000000 131.293 > 73 82 Xe 0.00000000000000 0.00000000000000 0.50000000000000 131.293 > 73 83 Xe 0.33333333333333 0.00000000000000 0.50000000000000 131.293 > 73 84 Xe 0.66666666666667 0.00000000000000 0.50000000000000 131.293 > 73 85 Xe 0.00000000000000 0.33333333333333 0.50000000000000 131.293 > 73 86 Xe 0.33333333333333 0.33333333333333 0.50000000000000 131.293 > 73 87 Xe 0.66666666666667 0.33333333333333 0.50000000000000 131.293 > 73 88 Xe 0.00000000000000 0.66666666666667 0.50000000000000 131.293 > 73 89 Xe 0.33333333333333 0.66666666666667 0.50000000000000 131.293 > 73 90 Xe 0.66666666666667 0.66666666666667 0.50000000000000 131.293 > 73 91 Xe 0.16666666666667 0.16666666666667 0.25000000000000 131.293 > 73 92 Xe 0.50000000000000 0.16666666666667 0.25000000000000 131.293 > 73 93 Xe 0.83333333333333 0.16666666666667 0.25000000000000 131.293 > 73 94 Xe 0.16666666666667 0.50000000000000 0.25000000000000 131.293 > 73 95 Xe 0.50000000000000 0.50000000000000 0.25000000000000 131.293 > 73 96 Xe 0.83333333333333 0.50000000000000 0.25000000000000 131.293 > 73 97 Xe 0.16666666666667 0.83333333333333 0.25000000000000 131.293 > 73 98 Xe 0.50000000000000 0.83333333333333 0.25000000000000 131.293 > 73 99 Xe 0.83333333333333 0.83333333333333 0.25000000000000 131.293 > 73 100 Xe 0.16666666666667 0.16666666666667 0.75000000000000 131.293 > 73 101 Xe 0.50000000000000 0.16666666666667 0.75000000000000 131.293 > 73 102 Xe 0.83333333333333 0.16666666666667 0.75000000000000 131.293 > 73 103 Xe 0.16666666666667 0.50000000000000 0.75000000000000 131.293 > 73 104 Xe 0.50000000000000 0.50000000000000 0.75000000000000 131.293 > 73 105 Xe 0.83333333333333 0.50000000000000 0.75000000000000 131.293 > 73 106 Xe 0.16666666666667 0.83333333333333 0.75000000000000 131.293 > 73 107 Xe 0.50000000000000 0.83333333333333 0.75000000000000 131.293 > 73 108 Xe 0.83333333333333 0.83333333333333 0.75000000000000 131.293 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2107937 0.0000000 0.0000000 0.0000000 2.2107937 0.0000000 0.0000000 0.0000000 3.7253463 -------------------------- Born effective charges -------------------------- 1 F -0.5231664 0.0000000 0.0000000 0.0000000 -0.5231664 0.0000000 0.0000000 0.0000000 -1.9557893 2 F -0.5231664 0.0000000 0.0000000 0.0000000 -0.5231664 0.0000000 0.0000000 0.0000000 -1.9557893 3 Xe 1.0463328 0.0000000 0.0000000 0.0000000 1.0463328 0.0000000 0.0000000 0.0000000 3.9115787 ---------------------------------------------------------------------------- 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 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:12:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:12:11]------------------------- 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 -2.140937034999999 2.140937034999999 3.539063350000000 b 2.140937034999999 -2.140937034999999 3.539063350000000 c 2.140937034999999 2.140937034999999 -3.539063350000000 Atomic positions (fractional): 1 F 0.29160044101950 0.29160044101950 0.00000000000000 18.998 2 F 0.70839955898050 0.70839955898050 0.00000000000000 18.998 3 Xe 0.00000000000000 0.00000000000000 0.00000000000000 131.293 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.845622209999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.845622209999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.156253400000001 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.14580022050975 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.14580022050975 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.14580022050975 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.14580022050975 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.14580022050975 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.14580022050975 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.14580022050975 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.14580022050975 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.14580022050975 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.64580022050975 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.64580022050975 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.64580022050975 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.64580022050975 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.64580022050975 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.64580022050975 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.64580022050975 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.64580022050975 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.64580022050975 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.10419977949025 18.998 > 19 20 F 0.50000000000000 0.16666666666667 0.10419977949025 18.998 > 19 21 F 0.83333333333333 0.16666666666667 0.10419977949025 18.998 > 19 22 F 0.16666666666667 0.50000000000000 0.10419977949025 18.998 > 19 23 F 0.50000000000000 0.50000000000000 0.10419977949025 18.998 > 19 24 F 0.83333333333333 0.50000000000000 0.10419977949025 18.998 > 19 25 F 0.16666666666667 0.83333333333333 0.10419977949025 18.998 > 19 26 F 0.50000000000000 0.83333333333333 0.10419977949025 18.998 > 19 27 F 0.83333333333333 0.83333333333333 0.10419977949025 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.60419977949025 18.998 > 19 29 F 0.50000000000000 0.16666666666667 0.60419977949025 18.998 > 19 30 F 0.83333333333333 0.16666666666667 0.60419977949025 18.998 > 19 31 F 0.16666666666667 0.50000000000000 0.60419977949025 18.998 > 19 32 F 0.50000000000000 0.50000000000000 0.60419977949025 18.998 > 19 33 F 0.83333333333333 0.50000000000000 0.60419977949025 18.998 > 19 34 F 0.16666666666667 0.83333333333333 0.60419977949025 18.998 > 19 35 F 0.50000000000000 0.83333333333333 0.60419977949025 18.998 > 19 36 F 0.83333333333333 0.83333333333333 0.60419977949025 18.998 > 19 37 F 0.16666666666667 0.16666666666667 0.39580022050975 18.998 > 1 38 F 0.50000000000000 0.16666666666667 0.39580022050975 18.998 > 1 39 F 0.83333333333333 0.16666666666667 0.39580022050975 18.998 > 1 40 F 0.16666666666667 0.50000000000000 0.39580022050975 18.998 > 1 41 F 0.50000000000000 0.50000000000000 0.39580022050975 18.998 > 1 42 F 0.83333333333333 0.50000000000000 0.39580022050975 18.998 > 1 43 F 0.16666666666667 0.83333333333333 0.39580022050975 18.998 > 1 44 F 0.50000000000000 0.83333333333333 0.39580022050975 18.998 > 1 45 F 0.83333333333333 0.83333333333333 0.39580022050975 18.998 > 1 46 F 0.16666666666667 0.16666666666667 0.89580022050975 18.998 > 1 47 F 0.50000000000000 0.16666666666667 0.89580022050975 18.998 > 1 48 F 0.83333333333333 0.16666666666667 0.89580022050975 18.998 > 1 49 F 0.16666666666667 0.50000000000000 0.89580022050975 18.998 > 1 50 F 0.50000000000000 0.50000000000000 0.89580022050975 18.998 > 1 51 F 0.83333333333333 0.50000000000000 0.89580022050975 18.998 > 1 52 F 0.16666666666667 0.83333333333333 0.89580022050975 18.998 > 1 53 F 0.50000000000000 0.83333333333333 0.89580022050975 18.998 > 1 54 F 0.83333333333333 0.83333333333333 0.89580022050975 18.998 > 1 55 F 0.00000000000000 0.00000000000000 0.35419977949025 18.998 > 19 56 F 0.33333333333333 0.00000000000000 0.35419977949025 18.998 > 19 57 F 0.66666666666667 0.00000000000000 0.35419977949025 18.998 > 19 58 F 0.00000000000000 0.33333333333333 0.35419977949025 18.998 > 19 59 F 0.33333333333333 0.33333333333333 0.35419977949025 18.998 > 19 60 F 0.66666666666667 0.33333333333333 0.35419977949025 18.998 > 19 61 F 0.00000000000000 0.66666666666667 0.35419977949025 18.998 > 19 62 F 0.33333333333333 0.66666666666667 0.35419977949025 18.998 > 19 63 F 0.66666666666667 0.66666666666667 0.35419977949025 18.998 > 19 64 F 0.00000000000000 0.00000000000000 0.85419977949025 18.998 > 19 65 F 0.33333333333333 0.00000000000000 0.85419977949025 18.998 > 19 66 F 0.66666666666667 0.00000000000000 0.85419977949025 18.998 > 19 67 F 0.00000000000000 0.33333333333333 0.85419977949025 18.998 > 19 68 F 0.33333333333333 0.33333333333333 0.85419977949025 18.998 > 19 69 F 0.66666666666667 0.33333333333333 0.85419977949025 18.998 > 19 70 F 0.00000000000000 0.66666666666667 0.85419977949025 18.998 > 19 71 F 0.33333333333333 0.66666666666667 0.85419977949025 18.998 > 19 72 F 0.66666666666667 0.66666666666667 0.85419977949025 18.998 > 19 73 Xe 0.00000000000000 0.00000000000000 0.00000000000000 131.293 > 73 74 Xe 0.33333333333333 0.00000000000000 0.00000000000000 131.293 > 73 75 Xe 0.66666666666667 0.00000000000000 0.00000000000000 131.293 > 73 76 Xe 0.00000000000000 0.33333333333333 0.00000000000000 131.293 > 73 77 Xe 0.33333333333333 0.33333333333333 0.00000000000000 131.293 > 73 78 Xe 0.66666666666667 0.33333333333333 0.00000000000000 131.293 > 73 79 Xe 0.00000000000000 0.66666666666667 0.00000000000000 131.293 > 73 80 Xe 0.33333333333333 0.66666666666667 0.00000000000000 131.293 > 73 81 Xe 0.66666666666667 0.66666666666667 0.00000000000000 131.293 > 73 82 Xe 0.00000000000000 0.00000000000000 0.50000000000000 131.293 > 73 83 Xe 0.33333333333333 0.00000000000000 0.50000000000000 131.293 > 73 84 Xe 0.66666666666667 0.00000000000000 0.50000000000000 131.293 > 73 85 Xe 0.00000000000000 0.33333333333333 0.50000000000000 131.293 > 73 86 Xe 0.33333333333333 0.33333333333333 0.50000000000000 131.293 > 73 87 Xe 0.66666666666667 0.33333333333333 0.50000000000000 131.293 > 73 88 Xe 0.00000000000000 0.66666666666667 0.50000000000000 131.293 > 73 89 Xe 0.33333333333333 0.66666666666667 0.50000000000000 131.293 > 73 90 Xe 0.66666666666667 0.66666666666667 0.50000000000000 131.293 > 73 91 Xe 0.16666666666667 0.16666666666667 0.25000000000000 131.293 > 73 92 Xe 0.50000000000000 0.16666666666667 0.25000000000000 131.293 > 73 93 Xe 0.83333333333333 0.16666666666667 0.25000000000000 131.293 > 73 94 Xe 0.16666666666667 0.50000000000000 0.25000000000000 131.293 > 73 95 Xe 0.50000000000000 0.50000000000000 0.25000000000000 131.293 > 73 96 Xe 0.83333333333333 0.50000000000000 0.25000000000000 131.293 > 73 97 Xe 0.16666666666667 0.83333333333333 0.25000000000000 131.293 > 73 98 Xe 0.50000000000000 0.83333333333333 0.25000000000000 131.293 > 73 99 Xe 0.83333333333333 0.83333333333333 0.25000000000000 131.293 > 73 100 Xe 0.16666666666667 0.16666666666667 0.75000000000000 131.293 > 73 101 Xe 0.50000000000000 0.16666666666667 0.75000000000000 131.293 > 73 102 Xe 0.83333333333333 0.16666666666667 0.75000000000000 131.293 > 73 103 Xe 0.16666666666667 0.50000000000000 0.75000000000000 131.293 > 73 104 Xe 0.50000000000000 0.50000000000000 0.75000000000000 131.293 > 73 105 Xe 0.83333333333333 0.50000000000000 0.75000000000000 131.293 > 73 106 Xe 0.16666666666667 0.83333333333333 0.75000000000000 131.293 > 73 107 Xe 0.50000000000000 0.83333333333333 0.75000000000000 131.293 > 73 108 Xe 0.83333333333333 0.83333333333333 0.75000000000000 131.293 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2107937 0.0000000 0.0000000 0.0000000 2.2107937 0.0000000 0.0000000 0.0000000 3.7253463 -------------------------- Born effective charges -------------------------- 1 F -0.5231664 0.0000000 0.0000000 0.0000000 -0.5231664 0.0000000 0.0000000 0.0000000 -1.9557893 2 F -0.5231664 0.0000000 0.0000000 0.0000000 -0.5231664 0.0000000 0.0000000 0.0000000 -1.9557893 3 Xe 1.0463328 0.0000000 0.0000000 0.0000000 1.0463328 0.0000000 0.0000000 0.0000000 3.9115787 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) 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 12 168 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 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: 1.03, Number of G-points: 299, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/196) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.034 ( 0.000 0.000 0.000) 0.000 3.034 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 14.307 ( 0.000 0.000 0.000) 0.000 14.447 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/196) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( 5.755 5.755 0.000) 8.139 0.321 ( 8.134 8.134 0.000) 11.504 0.521 ( 12.847 12.847 0.000) 18.168 2.968 ( -3.389 -3.389 0.000) 4.793 3.053 ( 0.934 0.934 0.000) 1.321 5.421 ( 0.067 0.067 0.000) 0.095 6.427 ( 1.851 1.851 0.000) 2.618 14.337 ( 1.527 1.527 0.000) 2.160 14.453 ( 0.339 0.339 0.000) 0.480 ======================= Grid point 2 (3/196) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 5.328 5.328 0.000) 7.535 0.628 ( 7.587 7.587 0.000) 10.730 0.983 ( 10.741 10.741 0.000) 15.190 2.773 ( -6.555 -6.555 0.000) 9.270 3.103 ( 1.619 1.619 0.000) 2.290 5.418 ( -0.287 -0.287 0.000) 0.406 6.518 ( 2.638 2.638 0.000) 3.730 14.421 ( 2.715 2.715 0.000) 3.840 14.472 ( 0.618 0.618 0.000) 0.874 ======================= Grid point 3 (4/196) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 4.499 4.499 0.000) 6.362 0.905 ( 6.521 6.521 0.000) 9.222 1.348 ( 7.936 7.936 0.000) 11.223 2.466 ( -9.021 -9.021 0.000) 12.757 3.173 ( 1.851 1.851 0.000) 2.617 5.398 ( -0.659 -0.659 0.000) 0.932 6.619 ( 2.417 2.417 0.000) 3.418 14.500 ( 0.759 0.759 0.000) 1.073 14.540 ( 3.273 3.273 0.000) 4.628 ======================= Grid point 4 (5/196) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 3.280 3.280 0.000) 4.638 1.130 ( 4.991 4.991 0.000) 7.058 1.599 ( 5.006 5.006 0.000) 7.079 2.092 ( -9.852 -9.852 0.000) 13.933 3.241 ( 1.567 1.567 0.000) 2.217 5.373 ( -0.546 -0.546 0.000) 0.773 6.701 ( 1.810 1.810 0.000) 2.560 14.529 ( 0.693 0.693 0.000) 0.980 14.665 ( 2.979 2.979 0.000) 4.213 ======================= Grid point 5 (6/196) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 1.743 1.743 0.000) 2.465 1.293 ( 3.440 3.440 0.000) 4.865 1.738 ( -7.742 -7.742 0.000) 10.949 1.741 ( 2.345 2.345 0.000) 3.317 3.289 ( 0.883 0.883 0.000) 1.249 5.359 ( -0.192 -0.192 0.000) 0.272 6.757 ( 1.020 1.020 0.000) 1.442 14.551 ( 0.414 0.414 0.000) 0.585 14.760 ( 1.790 1.790 0.000) 2.532 ======================= Grid point 6 (7/196) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 14.559 ( 0.000 0.000 0.000) 0.000 14.796 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 13 (8/196) ======================= q-point: (-0.42 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 0.000 -2.919 -2.399) 3.778 1.340 ( -0.000 -4.321 -0.608) 4.364 1.740 ( 0.000 -2.891 -6.578) 7.185 2.564 ( -0.000 1.321 2.881) 3.170 3.070 ( -0.000 -0.513 0.646) 0.824 5.920 ( 0.000 -1.200 -2.917) 3.154 6.124 ( -0.000 -1.981 1.522) 2.498 14.466 ( 0.000 -2.486 -1.896) 3.126 15.345 ( 0.000 9.213 -4.065) 10.070 ======================= Grid point 14 (9/196) ======================= q-point: (-0.42 -0.01 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 0.826 -4.516 -5.384) 7.076 1.237 ( 0.367 -5.953 -3.636) 6.985 1.673 ( 0.280 -3.599 -9.260) 9.938 2.588 ( 0.556 1.038 6.339) 6.448 2.991 ( -3.833 -3.081 4.589) 6.727 5.916 ( 1.386 -0.686 -7.217) 7.380 6.089 ( 1.197 -2.915 0.649) 3.217 14.416 ( -0.213 -2.083 -2.686) 3.406 15.575 ( -2.704 15.494 -5.278) 16.591 ======================= Grid point 15 (10/196) ======================= q-point: (-0.42 -0.01 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 1.182 -4.797 -8.186) 9.561 1.158 ( 3.216 -5.275 -4.519) 7.654 1.629 ( 1.686 -2.751 -11.214) 11.669 2.634 ( 1.747 0.950 11.365) 11.537 2.848 ( -3.809 -2.149 2.835) 5.212 5.937 ( 1.596 -0.603 -12.176) 12.295 6.059 ( 2.359 -3.459 2.481) 4.866 14.385 ( -0.047 -0.754 -2.707) 2.810 15.773 ( -9.092 15.102 -5.653) 18.512 ======================= Grid point 19 (11/196) ======================= q-point: (-0.42 -0.01 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 1.536 1.882 0.010) 2.429 1.392 ( 1.778 -1.015 3.391) 3.962 1.768 ( 1.088 -1.149 -3.950) 4.255 2.524 ( -2.253 -0.777 -1.945) 3.076 3.012 ( -2.004 -3.647 -2.833) 5.034 5.956 ( 1.351 0.783 -2.031) 2.562 6.170 ( 1.160 1.543 5.222) 5.567 14.497 ( 1.065 -0.592 -0.137) 1.226 15.257 ( 0.314 0.056 -2.927) 2.944 ======================= Grid point 20 (12/196) ======================= q-point: ( 0.58 -0.01 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -0.551 2.518 2.801) 3.806 1.364 ( -1.006 -2.444 5.028) 5.680 1.749 ( 0.744 -2.005 -1.535) 2.633 2.448 ( -2.523 -1.837 -9.369) 9.875 2.897 ( -1.847 -3.239 -0.110) 3.730 5.993 ( 0.930 0.639 -4.276) 4.422 6.224 ( 0.178 2.397 9.848) 10.137 14.486 ( -0.415 -0.836 1.736) 1.971 15.333 ( 7.058 -0.921 -2.654) 7.597 ======================= Grid point 21 (13/196) ======================= q-point: ( 0.58 -0.01 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -3.102 1.267 7.107) 7.857 1.307 ( -0.347 -0.810 2.005) 2.190 1.735 ( 1.709 -1.953 0.265) 2.609 2.380 ( -0.981 -1.060 -14.170) 14.244 2.832 ( -0.552 -1.060 4.041) 4.214 6.014 ( 0.331 0.225 -6.144) 6.157 6.261 ( -1.021 2.046 12.521) 12.728 14.464 ( -0.479 -0.289 2.732) 2.789 15.438 ( 7.780 -4.390 -2.772) 9.353 ======================= Grid point 25 (14/196) ======================= q-point: ( 0.15 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 0.000 9.197 5.166) 10.548 0.603 ( -0.000 12.701 9.279) 15.730 0.744 ( -0.000 13.769 9.741) 16.867 2.918 ( 0.000 -3.066 -4.374) 5.342 3.046 ( -0.000 -0.030 0.721) 0.722 5.546 ( -0.000 3.180 5.117) 6.025 6.052 ( 0.000 12.321 -19.427) 23.005 14.355 ( -0.000 -3.116 1.453) 3.438 15.438 ( -0.000 -28.654 59.005) 65.594 ======================= Grid point 26 (15/196) ======================= q-point: ( 0.15 -0.01 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -1.639 9.364 3.804) 10.240 0.873 ( 2.689 11.153 11.198) 16.032 1.071 ( 5.899 11.529 4.542) 13.724 2.803 ( -4.149 -6.147 0.530) 7.435 3.037 ( 1.235 -0.607 -0.499) 1.464 5.577 ( -3.725 4.053 4.814) 7.313 6.294 ( 5.567 5.825 -13.836) 16.011 14.331 ( -0.032 1.254 -1.070) 1.649 15.041 ( -3.095 -9.500 35.648) 37.022 ======================= Grid point 27 (16/196) ======================= q-point: ( 0.15 -0.01 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -1.108 8.575 3.099) 9.185 1.120 ( 2.480 8.809 11.206) 14.468 1.375 ( 5.488 7.736 0.965) 9.534 2.524 ( -8.710 -8.801 4.366) 13.129 3.071 ( 3.180 -0.758 -3.509) 4.796 5.570 ( -4.784 3.999 5.588) 8.373 6.483 ( 5.093 3.000 -8.972) 10.744 14.388 ( 0.557 3.343 -3.268) 4.708 14.897 ( -1.112 -2.021 20.373) 20.503 ======================= Grid point 28 (17/196) ======================= q-point: ( 0.15 -0.01 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -1.538 7.433 2.612) 8.027 1.307 ( 1.313 6.485 9.492) 11.570 1.572 ( 3.281 3.384 -2.631) 5.398 2.161 ( -9.509 -8.851 6.125) 14.362 3.119 ( 3.549 -1.194 -5.115) 6.339 5.554 ( -4.684 3.955 6.653) 9.047 6.612 ( 3.622 1.640 -6.330) 7.475 14.459 ( 0.151 2.837 -3.737) 4.694 14.891 ( 0.117 1.778 12.836) 12.959 ======================= Grid point 29 (18/196) ======================= q-point: ( 0.15 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -2.816 6.067 2.267) 7.062 1.423 ( -0.068 4.305 6.736) 7.995 1.595 ( -2.227 -2.799 -7.160) 8.004 1.901 ( -3.237 -2.802 9.330) 10.265 3.157 ( 3.242 -1.812 -5.974) 7.035 5.545 ( -4.287 4.039 7.395) 9.455 6.690 ( 2.148 0.551 -5.144) 5.602 14.500 ( -0.530 1.838 -3.716) 4.179 14.942 ( -0.289 2.847 9.997) 10.398 ======================= Grid point 30 (19/196) ======================= q-point: ( 0.15 -0.01 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -4.471 4.471 2.136) 6.673 1.483 ( -2.374 2.374 3.978) 5.205 1.493 ( 0.331 -0.331 -5.072) 5.093 1.865 ( 0.236 -0.236 8.143) 8.150 3.171 ( 2.569 -2.569 -6.226) 7.209 5.543 ( -4.095 4.095 7.632) 9.580 6.716 ( 0.721 -0.721 -4.826) 4.933 14.512 ( -1.122 1.122 -3.759) 4.081 14.969 ( -1.814 1.814 9.448) 9.790 ======================= Grid point 37 (20/196) ======================= q-point: ( 0.15 -0.01 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( -4.011 4.011 8.408) 10.142 0.469 ( -7.972 7.972 10.236) 15.228 0.613 ( -10.427 10.427 11.192) 18.512 2.986 ( 1.623 -1.623 -1.506) 2.745 2.996 ( -0.920 0.920 -5.495) 5.647 5.486 ( -0.120 0.120 6.304) 6.307 5.911 ( -13.341 13.341 -19.284) 26.978 14.398 ( 2.966 -2.966 1.850) 4.584 15.870 ( 34.250 -34.250 66.817) 82.526 ======================= Grid point 38 (21/196) ======================= q-point: (-0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 0.000 -7.016 -5.688) 9.032 0.975 ( -0.000 -11.404 -4.323) 12.196 1.260 ( 0.000 -9.198 -16.431) 18.830 2.748 ( -0.000 2.640 6.347) 6.874 3.048 ( -0.000 -1.850 2.019) 2.738 5.733 ( 0.000 -2.683 -6.945) 7.446 6.018 ( -0.000 -7.174 5.106) 8.805 14.351 ( 0.000 0.341 -1.833) 1.864 15.721 ( 0.000 22.055 -22.612) 31.587 ======================= Grid point 39 (22/196) ======================= q-point: (-0.27 -0.02 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -0.045 -6.342 -8.546) 10.642 0.814 ( 5.223 -9.441 -6.687) 12.694 1.130 ( 4.679 -8.111 -19.338) 21.485 2.816 ( 2.543 2.322 8.118) 8.818 2.953 ( -2.978 -3.822 5.674) 7.461 5.678 ( -0.682 -1.419 -10.118) 10.240 5.927 ( 5.537 -7.711 3.161) 10.005 14.373 ( -1.457 2.592 -1.643) 3.398 16.098 ( -12.298 24.987 -22.128) 35.570 ======================= Grid point 42 (23/196) ======================= q-point: (-0.27 -0.02 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 6.862 -0.296 -4.270) 8.087 1.203 ( 9.447 1.602 -0.992) 9.633 1.443 ( 6.813 1.792 -12.481) 14.331 2.674 ( -4.857 -1.424 1.942) 5.421 3.026 ( -0.410 -2.569 -0.430) 2.636 5.769 ( 3.179 -2.071 -6.491) 7.518 6.186 ( 5.034 4.251 8.190) 10.512 14.373 ( 2.575 -0.126 -1.270) 2.874 15.347 ( -12.471 -2.497 -17.311) 21.481 ======================= Grid point 43 (24/196) ======================= q-point: (-0.27 -0.02 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 6.425 -0.265 -3.577) 7.358 1.385 ( 6.166 1.129 2.393) 6.710 1.568 ( 3.100 0.735 -8.505) 9.082 2.474 ( -7.306 -6.257 -6.601) 11.666 2.981 ( -0.541 -0.677 3.570) 3.674 5.783 ( 3.088 -2.650 -7.795) 8.793 6.355 ( 3.022 4.751 9.551) 11.087 14.429 ( 3.123 -0.361 -0.227) 3.152 15.159 ( -3.694 -0.924 -11.389) 12.009 ======================= Grid point 44 (25/196) ======================= q-point: (-0.27 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 5.687 -1.222 -3.153) 6.617 1.466 ( 0.528 -0.729 7.168) 7.224 1.593 ( 1.271 -1.442 -6.720) 6.990 2.217 ( -4.994 -5.779 -12.109) 14.316 2.973 ( -0.630 0.807 6.917) 6.993 5.790 ( 2.853 -2.536 -9.178) 9.940 6.480 ( 1.292 3.610 9.639) 10.373 14.468 ( 2.132 -0.918 0.979) 2.520 15.141 ( 1.742 0.001 -8.487) 8.664 ======================= Grid point 45 (26/196) ======================= q-point: (-0.27 -0.02 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 4.770 -2.965 -3.000) 6.368 1.385 ( -3.276 -1.432 6.763) 7.650 1.605 ( 2.683 -1.935 -3.734) 4.989 2.091 ( -0.999 -1.637 -12.743) 12.887 2.979 ( -0.892 1.110 8.371) 8.491 5.795 ( 2.605 -2.455 -9.945) 10.570 6.544 ( -0.356 2.021 9.523) 9.742 14.480 ( 1.359 -1.178 1.879) 2.601 15.183 ( 2.839 -1.225 -7.905) 8.488 ======================= Grid point 52 (27/196) ======================= q-point: ( 0.31 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 0.000 6.452 3.608) 7.392 1.188 ( 0.000 10.194 1.300) 10.276 1.425 ( -0.000 7.599 13.339) 15.352 2.686 ( 0.000 -3.740 -3.863) 5.376 3.054 ( -0.000 -1.205 2.550) 2.820 5.794 ( -0.000 3.512 4.631) 5.812 6.139 ( 0.000 5.266 -7.082) 8.825 14.375 ( 0.000 2.546 1.353) 2.884 15.373 ( -0.000 -13.820 17.727) 22.478 ======================= Grid point 53 (28/196) ======================= q-point: ( 0.31 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 0.352 5.762 2.160) 6.164 1.370 ( 0.398 7.623 -1.988) 7.888 1.556 ( 0.462 4.731 10.351) 11.390 2.569 ( -3.358 -5.788 1.493) 6.856 2.995 ( -0.701 -2.784 3.090) 4.218 5.838 ( -2.688 3.835 3.994) 6.155 6.267 ( 3.925 3.377 -8.453) 9.913 14.435 ( -0.263 3.499 0.456) 3.539 15.175 ( -0.675 -5.215 11.752) 12.875 ======================= Grid point 54 (29/196) ======================= q-point: ( 0.31 -0.02 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 0.432 5.048 1.412) 5.259 1.480 ( -0.787 3.200 -6.249) 7.064 1.617 ( -0.978 2.360 7.771) 8.180 2.339 ( -6.454 -6.413 9.270) 12.989 2.951 ( 1.498 -2.551 -1.160) 3.178 5.849 ( -3.444 3.656 5.145) 7.190 6.401 ( 4.353 1.702 -9.237) 10.353 14.486 ( -0.825 2.551 -0.768) 2.789 15.142 ( -0.101 1.947 8.146) 8.376 ======================= Grid point 55 (30/196) ======================= q-point: ( 0.31 -0.02 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -0.549 4.254 0.945) 4.392 1.430 ( -3.071 -3.394 -6.953) 8.325 1.644 ( -2.040 3.610 3.859) 5.665 2.141 ( -3.589 -2.859 12.812) 13.609 2.944 ( 2.533 -2.490 -3.909) 5.281 5.851 ( -3.349 3.434 6.211) 7.848 6.493 ( 3.177 0.087 -9.428) 9.950 14.503 ( -1.151 1.398 -2.048) 2.734 15.207 ( -1.259 4.973 7.383) 8.990 ======================= Grid point 57 (31/196) ======================= q-point: (-0.69 -0.02 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 547 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -3.376 3.376 1.652) 5.052 1.336 ( 1.380 -1.380 -6.971) 7.239 1.662 ( -3.093 3.093 2.072) 4.840 2.083 ( -0.194 0.194 12.895) 12.898 2.945 ( 2.637 -2.637 -4.752) 6.041 5.852 ( -3.296 3.296 6.597) 8.078 6.525 ( 1.568 -1.568 -9.465) 9.722 14.504 ( -1.089 1.089 -2.594) 3.017 15.249 ( -3.843 3.843 7.486) 9.251 ======================= Grid point 63 (32/196) ======================= q-point: ( 0.31 -0.02 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -7.328 -0.691 6.358) 9.726 1.009 ( -10.278 3.224 3.836) 11.434 1.294 ( -8.336 3.345 15.263) 17.710 2.757 ( 3.685 0.748 -5.235) 6.446 3.011 ( -1.958 -3.542 -2.618) 4.820 5.715 ( -2.356 -1.414 8.623) 9.050 6.071 ( -6.777 4.796 -6.799) 10.731 14.346 ( -0.032 -0.447 1.801) 1.856 15.659 ( 19.516 -6.028 22.315) 30.252 ======================= Grid point 64 (33/196) ======================= q-point: ( 0.31 -0.02 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -3.699 3.699 8.334) 9.840 0.938 ( -7.344 7.344 5.146) 11.591 1.246 ( -6.748 6.748 15.755) 18.420 2.869 ( 3.056 -3.056 -0.230) 4.327 2.879 ( -1.152 1.152 -10.427) 10.553 5.675 ( -0.377 0.377 11.310) 11.322 6.053 ( -6.853 6.853 -7.079) 12.001 14.344 ( 1.126 -1.126 1.835) 2.430 15.807 ( 16.143 -16.143 23.412) 32.700 ======================= Grid point 66 (34/196) ======================= q-point: (-0.11 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 0.000 -7.526 -8.384) 11.266 0.368 ( 0.000 -10.775 -9.278) 14.220 0.491 ( 0.000 -11.245 -16.168) 19.694 2.963 ( -0.000 1.532 5.198) 5.419 3.021 ( -0.000 -2.586 3.886) 4.668 5.499 ( 0.000 -1.632 -5.932) 6.153 5.736 ( -0.000 -19.145 13.765) 23.580 14.430 ( 0.000 3.676 -1.850) 4.116 16.322 ( 0.000 62.761 -58.468) 85.775 ======================= Grid point 68 (35/196) ======================= q-point: (-0.11 -0.03 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 8.852 -0.616 -5.808) 10.605 0.657 ( 10.817 4.978 -10.405) 15.813 0.839 ( 12.125 8.239 -7.417) 16.429 2.910 ( -4.846 -1.756 0.588) 5.187 3.031 ( 1.181 -0.568 2.537) 2.856 5.513 ( 2.450 -2.269 -5.885) 6.767 6.145 ( 9.832 7.792 18.780) 22.585 14.341 ( -2.161 -1.238 -1.081) 2.715 15.320 ( -20.496 -10.224 -53.929) 58.592 ======================= Grid point 69 (36/196) ======================= q-point: (-0.11 -0.03 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 7.882 0.727 -4.326) 9.021 0.947 ( 8.843 4.798 -11.522) 15.297 1.208 ( 9.249 7.647 -2.989) 12.368 2.688 ( -7.966 -7.381 -4.298) 11.680 3.069 ( 0.822 1.951 4.983) 5.414 5.509 ( 2.205 -2.744 -6.577) 7.460 6.410 ( 4.688 5.707 12.078) 14.157 14.336 ( 1.831 0.671 2.100) 2.866 14.971 ( -5.613 -3.672 -29.606) 30.356 ======================= Grid point 70 (37/196) ======================= q-point: (-0.11 -0.03 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 6.597 0.626 -3.459) 7.475 1.179 ( 6.577 3.487 -10.809) 13.125 1.483 ( 5.714 5.339 0.365) 7.828 2.342 ( -9.568 -9.729 -5.528) 14.723 3.126 ( 0.436 2.408 6.304) 6.763 5.495 ( 2.003 -2.744 -7.694) 8.411 6.571 ( 2.677 3.820 7.758) 9.053 14.404 ( 2.647 1.099 3.776) 4.740 14.879 ( -0.517 -0.565 -17.316) 17.333 ======================= Grid point 71 (38/196) ======================= q-point: (-0.11 -0.03 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 5.158 -0.401 -2.897) 5.930 1.338 ( 4.418 1.842 -8.634) 9.872 1.619 ( 0.674 1.122 5.031) 5.198 1.993 ( -6.814 -7.246 -7.832) 12.660 3.175 ( -0.086 2.184 7.289) 7.610 5.484 ( 2.080 -2.419 -8.700) 9.266 6.670 ( 1.468 2.345 5.658) 6.298 14.464 ( 1.827 0.422 3.980) 4.400 14.898 ( 1.646 0.551 -11.982) 12.107 ======================= Grid point 72 (39/196) ======================= q-point: (-0.11 -0.03 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 3.568 -1.908 -2.578) 4.798 1.427 ( 2.727 0.459 -5.341) 6.015 1.536 ( -3.324 -3.160 5.608) 7.245 1.872 ( -0.467 -0.344 -8.210) 8.231 3.204 ( -0.795 1.579 7.768) 7.966 5.481 ( 2.154 -2.188 -9.210) 9.708 6.720 ( 0.303 1.004 4.859) 4.971 14.492 ( 0.968 -0.307 3.981) 4.108 14.937 ( 1.466 -0.146 -10.340) 10.444 ======================= Grid point 78 (40/196) ======================= q-point: ( 0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 0.000 1.445 -0.293) 1.475 1.402 ( 0.000 2.025 -3.324) 3.893 1.780 ( -0.000 1.230 4.163) 4.341 2.531 ( -0.000 -2.017 0.885) 2.202 3.049 ( -0.000 -2.655 4.359) 5.104 5.948 ( 0.000 1.620 -0.157) 1.628 6.154 ( 0.000 1.096 -3.606) 3.769 14.503 ( 0.000 1.101 0.166) 1.113 15.256 ( -0.000 0.278 2.872) 2.886 ======================= Grid point 79 (41/196) ======================= q-point: (-0.54 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 1.877 -0.243 -2.953) 3.507 1.403 ( -1.453 -0.786 -6.290) 6.503 1.781 ( -1.176 0.477 1.373) 1.870 2.476 ( -1.049 -2.551 6.006) 6.609 2.949 ( -1.965 -4.385 6.331) 7.948 5.985 ( 0.252 1.591 -0.719) 1.764 6.184 ( 1.585 0.264 -6.907) 7.091 14.500 ( -0.509 -0.720 -1.852) 2.051 15.348 ( -0.568 8.809 2.724) 9.238 ======================= Grid point 80 (42/196) ======================= q-point: (-0.54 -0.04 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 1.742 -2.698 -6.262) 7.037 1.329 ( -1.473 -2.427 -5.425) 6.123 1.771 ( -1.665 1.513 -1.828) 2.899 2.404 ( -1.330 -1.945 12.145) 12.372 2.844 ( -0.243 -3.578 2.804) 4.552 6.013 ( -0.080 1.062 1.491) 1.833 6.219 ( 2.166 -0.685 -10.875) 11.110 14.470 ( -0.324 -1.169 -3.068) 3.299 15.521 ( -3.894 11.777 3.241) 12.821 ======================= Grid point 81 (43/196) ======================= q-point: (-0.54 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 2.350 -2.350 -8.224) 8.871 1.293 ( 1.067 -1.067 -3.878) 4.161 1.771 ( -1.962 1.962 -3.226) 4.255 2.369 ( 0.134 -0.134 14.543) 14.545 2.807 ( 1.945 -1.945 0.486) 2.793 6.022 ( -0.509 0.509 2.610) 2.708 6.234 ( 1.655 -1.655 -12.449) 12.667 14.454 ( 0.487 -0.487 -3.389) 3.459 15.605 ( -8.967 8.967 3.555) 13.169 ======================= Grid point 85 (44/196) ======================= q-point: ( 0.46 -0.04 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -3.194 1.486 2.820) 4.513 1.335 ( -4.025 -0.452 0.120) 4.052 1.733 ( -2.502 -0.615 6.123) 6.643 2.562 ( 1.671 -0.184 -2.347) 2.887 3.026 ( -0.547 -4.343 -0.904) 4.470 5.933 ( -1.028 1.182 4.735) 4.987 6.138 ( -2.089 1.401 -3.178) 4.053 14.462 ( -2.363 -0.407 1.835) 3.019 15.338 ( 8.476 -0.707 4.139) 9.459 ======================= Grid point 86 (45/196) ======================= q-point: ( 0.46 -0.04 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -5.126 0.704 6.481) 8.293 1.255 ( -4.492 1.465 1.565) 4.978 1.680 ( -2.334 0.380 7.363) 7.733 2.603 ( 2.110 0.911 -6.210) 6.621 2.887 ( -1.718 -6.521 -2.360) 7.144 5.949 ( -0.624 1.803 10.708) 10.876 6.124 ( -3.102 2.383 -4.950) 6.309 14.412 ( -1.877 -0.159 2.607) 3.216 15.504 ( 12.068 -4.340 5.510) 13.959 ======================= Grid point 87 (46/196) ======================= q-point: ( 0.46 -0.04 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -2.952 2.952 7.967) 8.995 1.227 ( -3.625 3.625 2.064) 5.526 1.662 ( -1.538 1.538 7.822) 8.119 2.661 ( -0.449 0.449 -14.038) 14.053 2.772 ( 3.421 -3.421 4.049) 6.308 5.963 ( -1.100 1.100 13.967) 14.053 6.116 ( -3.250 3.250 -6.725) 8.145 14.391 ( -0.697 0.697 2.779) 2.948 15.587 ( 9.605 -9.605 6.019) 14.857 ======================= Grid point 90 (47/196) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.221 ( 0.000 11.206 0.000) 11.206 0.229 ( 0.000 11.781 0.000) 11.781 0.341 ( 0.000 17.292 0.000) 17.292 3.016 ( -0.000 -1.847 -0.000) 1.847 3.028 ( -0.000 -0.617 -0.000) 0.617 5.437 ( 0.000 1.946 0.000) 1.946 6.394 ( 0.000 0.551 0.000) 0.551 14.322 ( 0.000 1.585 0.000) 1.585 14.450 ( 0.000 0.350 0.000) 0.350 ======================= Grid point 91 (48/196) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( -0.948 10.434 -0.000) 10.477 0.506 ( 4.649 10.437 -0.000) 11.425 0.782 ( 9.377 13.584 -0.000) 16.507 2.888 ( -5.267 -4.772 -0.000) 7.108 3.059 ( 2.844 -0.251 0.000) 2.856 5.452 ( -2.926 2.914 -0.000) 4.129 6.455 ( 3.614 1.224 0.000) 3.815 14.382 ( 1.355 3.054 -0.000) 3.341 14.463 ( 0.307 0.685 -0.000) 0.751 ======================= Grid point 92 (49/196) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 0.606 8.656 -0.000) 8.677 0.792 ( 4.931 9.047 -0.000) 10.303 1.188 ( 8.270 10.121 -0.000) 13.070 2.634 ( -8.174 -7.683 -0.000) 11.218 3.121 ( 3.435 0.118 0.000) 3.437 5.441 ( -3.650 2.567 -0.000) 4.463 6.559 ( 3.770 1.648 0.000) 4.114 14.487 ( 1.260 2.373 0.000) 2.687 14.487 ( 1.404 2.645 0.000) 2.995 ======================= Grid point 93 (50/196) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 0.535 7.072 -0.000) 7.093 1.041 ( 4.042 7.406 -0.000) 8.437 1.491 ( 6.035 6.621 -0.000) 8.958 2.285 ( -9.946 -9.508 -0.000) 13.759 3.191 ( 3.500 -0.000 0.000) 3.500 5.415 ( -3.725 2.330 -0.000) 4.394 6.656 ( 2.942 1.497 0.000) 3.300 14.517 ( 0.507 1.023 -0.000) 1.142 14.615 ( 2.176 4.381 -0.000) 4.892 ======================= Grid point 94 (51/196) ======================= q-point: ( 0.04 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -0.486 5.496 -0.000) 5.517 1.233 ( 2.680 5.566 -0.000) 6.177 1.682 ( 3.684 3.404 0.000) 5.015 1.907 ( -9.445 -9.036 -0.000) 13.072 3.251 ( 3.067 -0.566 0.000) 3.119 5.393 ( -3.312 2.534 -0.000) 4.170 6.729 ( 1.957 1.033 0.000) 2.213 14.544 ( 0.286 0.887 -0.000) 0.932 14.731 ( 1.276 3.759 -0.000) 3.969 ======================= Grid point 95 (52/196) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -2.042 3.800 -0.000) 4.314 1.366 ( 1.333 3.993 -0.000) 4.209 1.612 ( -5.364 -5.014 -0.000) 7.342 1.771 ( 1.497 0.735 0.000) 1.668 3.285 ( 2.300 -1.401 0.000) 2.693 5.384 ( -2.938 2.772 -0.000) 4.039 6.769 ( 0.879 0.217 0.000) 0.905 14.560 ( -0.108 0.548 -0.000) 0.558 14.800 ( -0.378 2.276 -0.000) 2.307 ======================= Grid point 102 (53/196) ======================= q-point: (-0.38 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.000 -4.126 -4.891) 6.399 1.235 ( 0.000 -6.477 -4.454) 7.861 1.670 ( 0.000 -4.096 -9.995) 10.802 2.583 ( -0.000 0.656 6.292) 6.326 3.029 ( -0.000 -3.662 5.554) 6.653 5.901 ( 0.000 -0.751 -5.830) 5.878 6.078 ( -0.000 -2.791 -1.082) 2.993 14.418 ( 0.000 -2.120 -2.695) 3.429 15.602 ( 0.000 16.800 -5.127) 17.565 ======================= Grid point 103 (54/196) ======================= q-point: (-0.38 -0.05 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 0.243 -5.134 -7.620) 9.191 1.108 ( 1.773 -7.170 -6.521) 9.852 1.601 ( 1.078 -3.528 -14.199) 14.670 2.603 ( 1.234 0.522 9.604) 9.697 2.908 ( -2.205 -5.256 7.796) 9.657 5.906 ( 1.409 -0.391 -9.342) 9.455 6.027 ( 0.999 -3.394 -2.404) 4.277 14.389 ( -0.304 -0.477 -2.391) 2.458 15.921 ( -5.653 19.524 -4.676) 20.857 ======================= Grid point 104 (55/196) ======================= q-point: (-0.38 -0.05 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 547 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 2.882 -2.882 -9.274) 10.130 1.055 ( 5.127 -5.127 -6.805) 9.943 1.579 ( 2.259 -2.259 -16.093) 16.407 2.636 ( 0.800 -0.800 13.297) 13.345 2.811 ( 1.470 -1.470 5.546) 5.923 5.923 ( 0.921 -0.921 -12.789) 12.855 5.997 ( 2.702 -2.702 -0.806) 3.905 14.383 ( -0.502 0.502 -1.968) 2.092 16.068 ( -14.470 14.470 -3.933) 20.838 ======================= Grid point 108 (56/196) ======================= q-point: (-0.38 -0.05 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 1.961 2.318 -0.993) 3.194 1.365 ( 0.909 -1.671 3.799) 4.248 1.737 ( 0.704 -2.003 -3.389) 3.999 2.500 ( -2.839 -1.643 -5.237) 6.179 2.918 ( -0.336 -5.642 1.635) 5.884 5.976 ( 0.807 1.268 -6.776) 6.941 6.211 ( 1.205 2.501 8.545) 8.984 14.482 ( 0.961 -0.972 -0.071) 1.369 15.259 ( 0.382 0.170 -3.067) 3.096 ======================= Grid point 109 (57/196) ======================= q-point: ( 0.62 -0.05 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -0.968 1.663 2.926) 3.502 1.312 ( -0.572 -2.688 2.829) 3.944 1.707 ( 1.097 -2.261 -1.745) 3.059 2.408 ( -2.019 -2.064 -12.825) 13.146 2.830 ( 0.673 -3.484 7.020) 7.866 6.009 ( 0.278 0.887 -9.015) 9.063 6.272 ( -0.064 2.380 12.067) 12.299 14.469 ( -0.002 -0.914 1.496) 1.753 15.314 ( 4.688 -0.981 -2.665) 5.481 ======================= Grid point 110 (58/196) ======================= q-point: ( 0.62 -0.05 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -1.854 1.854 7.215) 7.676 1.290 ( 1.201 -1.201 -1.040) 1.992 1.697 ( 1.879 -1.879 -1.061) 2.861 2.366 ( 0.247 -0.247 -14.884) 14.888 2.804 ( 1.745 -1.745 9.263) 9.586 6.020 ( -0.337 0.337 -9.833) 9.844 6.295 ( -1.393 1.393 13.177) 13.323 14.458 ( 0.271 -0.271 2.065) 2.101 15.357 ( 3.784 -3.784 -2.602) 5.950 ======================= Grid point 114 (59/196) ======================= q-point: ( 0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 0.000 9.001 3.276) 9.578 0.847 ( -0.000 12.150 10.874) 16.305 1.007 ( 0.000 12.992 5.545) 14.126 2.844 ( -0.000 -4.580 -3.139) 5.553 3.025 ( -0.000 -2.029 3.505) 4.050 5.622 ( -0.000 4.542 3.913) 5.995 6.230 ( 0.000 6.690 -14.492) 15.961 14.332 ( 0.000 0.880 -0.663) 1.101 15.074 ( -0.000 -11.545 38.230) 39.935 ======================= Grid point 115 (60/196) ======================= q-point: ( 0.20 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -1.337 8.653 2.372) 9.071 1.084 ( 1.270 10.374 11.427) 15.486 1.281 ( 3.752 9.900 1.994) 10.773 2.672 ( -6.167 -7.273 1.502) 9.653 3.007 ( 3.188 -2.492 0.962) 4.159 5.668 ( -4.676 5.249 3.421) 7.818 6.383 ( 4.686 3.540 -9.822) 11.444 14.382 ( 0.174 3.612 -2.766) 4.553 14.918 ( -0.914 -3.532 22.924) 23.213 ======================= Grid point 116 (61/196) ======================= q-point: ( 0.20 -0.05 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -1.467 8.050 1.954) 8.412 1.286 ( 0.804 8.174 10.077) 13.000 1.505 ( 3.335 5.589 -1.110) 6.602 2.349 ( -9.563 -9.030 4.723) 13.975 3.038 ( 4.763 -2.681 -1.940) 5.800 5.662 ( -6.149 5.316 4.089) 9.099 6.530 ( 4.742 1.871 -6.938) 8.610 14.458 ( -0.021 3.591 -3.409) 4.951 14.892 ( -0.168 1.567 13.720) 13.811 ======================= Grid point 117 (62/196) ======================= q-point: ( 0.20 -0.05 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -2.391 7.119 1.663) 7.692 1.428 ( -0.363 5.834 7.730) 9.691 1.610 ( 0.548 0.407 -5.565) 5.607 2.008 ( -7.583 -6.549 7.854) 12.731 3.077 ( 4.951 -3.148 -3.396) 6.779 5.646 ( -6.038 5.402 4.904) 9.470 6.636 ( 3.431 0.756 -5.491) 6.519 14.512 ( -0.609 2.537 -3.337) 4.235 14.948 ( -0.397 4.041 9.576) 10.401 ======================= Grid point 118 (63/196) ======================= q-point: ( 0.20 -0.05 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -4.054 5.809 1.518) 7.245 1.489 ( -0.815 0.942 -0.075) 1.248 1.551 ( -3.427 0.348 -2.175) 4.074 1.868 ( -0.758 -1.042 9.272) 9.361 3.103 ( 4.518 -3.813 -3.991) 7.133 5.638 ( -5.683 5.516 5.339) 9.551 6.691 ( 1.908 -0.451 -4.941) 5.315 14.535 ( -1.155 1.697 -3.454) 4.017 15.007 ( -1.989 3.793 8.540) 9.554 ======================= Grid point 126 (64/196) ======================= q-point: (-0.23 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 0.000 -6.621 -7.929) 10.330 0.754 ( -0.000 -11.047 -7.410) 13.302 1.082 ( 0.000 -8.528 -21.289) 22.933 2.789 ( -0.000 1.643 8.269) 8.431 2.983 ( -0.000 -4.744 6.722) 8.228 5.690 ( 0.000 -1.781 -8.805) 8.983 5.865 ( -0.000 -8.195 0.431) 8.206 14.389 ( 0.000 3.294 -1.488) 3.615 16.228 ( 0.000 29.491 -20.340) 35.825 ======================= Grid point 127 (65/196) ======================= q-point: (-0.23 -0.06 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 2.556 -2.556 -10.283) 10.900 0.651 ( 7.151 -7.151 -8.708) 13.345 1.000 ( 4.784 -4.784 -24.778) 25.685 2.838 ( 0.848 -0.848 9.986) 10.057 2.885 ( 1.840 -1.840 7.840) 8.260 5.661 ( 0.280 -0.280 -10.603) 10.610 5.788 ( 6.034 -6.034 -2.673) 8.942 14.430 ( -2.727 2.727 -0.940) 3.970 16.574 ( -21.298 21.298 -12.469) 32.599 ======================= Grid point 130 (66/196) ======================= q-point: (-0.23 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 7.050 -0.304 -5.392) 8.881 1.249 ( 7.689 2.988 -0.609) 8.271 1.490 ( 4.970 2.779 -10.242) 11.718 2.618 ( -7.336 -4.594 -3.669) 9.401 2.974 ( 1.213 -2.290 5.562) 6.136 5.730 ( 2.343 -1.728 -9.900) 10.319 6.282 ( 4.508 5.256 9.724) 11.937 14.372 ( 2.499 0.065 -1.024) 2.702 15.284 ( -9.161 -3.693 -16.082) 18.873 ======================= Grid point 131 (67/196) ======================= q-point: (-0.23 -0.06 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 6.263 -0.892 -4.714) 7.889 1.412 ( 4.292 1.593 2.477) 5.205 1.580 ( 0.914 0.286 -5.975) 6.052 2.337 ( -7.340 -7.391 -10.628) 14.882 2.971 ( 0.737 -0.240 9.239) 9.272 5.741 ( 2.163 -1.610 -11.439) 11.753 6.442 ( 2.562 4.050 9.986) 11.076 14.423 ( 2.442 -0.222 0.097) 2.454 15.142 ( -1.901 -0.695 -10.875) 11.062 ======================= Grid point 132 (68/196) ======================= q-point: (-0.23 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 5.172 -2.223 -4.252) 7.055 1.446 ( -2.150 -1.476 7.378) 7.826 1.564 ( 1.078 -1.383 -6.102) 6.349 2.125 ( -2.698 -3.463 -12.879) 13.607 2.983 ( 0.302 0.278 10.996) 11.003 5.751 ( 1.921 -1.507 -12.526) 12.762 6.539 ( 0.868 2.446 9.635) 9.979 14.452 ( 1.545 -0.764 1.143) 2.069 15.142 ( 1.316 0.091 -8.841) 8.939 ======================= Grid point 133 (69/196) ======================= q-point: (-0.23 -0.06 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 3.815 -3.815 -4.088) 6.769 1.378 ( -0.735 0.735 6.145) 6.232 1.570 ( 1.591 -1.591 -4.117) 4.692 2.074 ( 0.230 -0.230 -12.309) 12.313 2.990 ( -0.105 0.105 11.555) 11.556 5.755 ( 1.645 -1.645 -12.894) 13.102 6.571 ( -0.783 0.783 9.483) 9.547 14.458 ( 1.056 -1.056 1.594) 2.184 15.161 ( 1.025 -1.025 -8.498) 8.621 ======================= Grid point 140 (70/196) ======================= q-point: ( 0.35 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 0.000 5.415 1.524) 5.625 1.367 ( 0.000 8.158 -1.736) 8.341 1.551 ( -0.000 5.335 10.996) 12.222 2.602 ( -0.000 -4.816 -1.010) 4.921 3.003 ( -0.000 -4.011 6.238) 7.416 5.869 ( 0.000 4.151 2.116) 4.659 6.224 ( 0.000 3.495 -7.642) 8.404 14.438 ( 0.000 3.614 0.539) 3.654 15.182 ( -0.000 -5.820 11.883) 13.232 ======================= Grid point 141 (71/196) ======================= q-point: ( 0.35 -0.07 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 0.922 4.346 -0.127) 4.445 1.495 ( -0.650 4.937 -5.404) 7.348 1.631 ( -0.505 3.332 8.728) 9.356 2.451 ( -4.599 -6.238 4.843) 9.139 2.919 ( 1.601 -5.041 5.382) 7.546 5.917 ( -3.209 4.232 1.400) 5.492 6.319 ( 3.720 1.998 -8.331) 9.340 14.499 ( -0.488 2.802 -0.582) 2.903 15.144 ( -0.106 1.986 7.904) 8.150 ======================= Grid point 142 (72/196) ======================= q-point: ( 0.35 -0.07 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 1.284 3.185 -1.321) 3.679 1.494 ( -3.172 -1.604 -6.429) 7.346 1.681 ( -1.711 4.378 4.205) 6.307 2.229 ( -5.209 -4.894 11.313) 13.382 2.881 ( 3.883 -4.685 1.490) 6.265 5.924 ( -4.011 3.999 2.294) 6.110 6.423 ( 3.953 0.544 -8.996) 9.841 14.524 ( -0.938 1.296 -2.098) 2.638 15.230 ( -1.061 6.956 6.989) 9.918 ======================= Grid point 144 (73/196) ======================= q-point: (-0.65 -0.07 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 1.243 1.805 -3.195) 3.875 1.364 ( -3.596 -2.688 -4.347) 6.249 1.723 ( -3.118 4.351 1.034) 5.452 2.100 ( -1.647 -1.423 13.107) 13.287 2.875 ( 4.586 -4.615 -0.480) 6.524 5.923 ( -3.914 3.870 2.972) 6.255 6.484 ( 2.671 -1.043 -9.291) 9.723 14.523 ( -0.827 0.632 -3.186) 3.352 15.327 ( -4.082 7.143 7.497) 11.130 ======================= Grid point 151 (74/196) ======================= q-point: ( 0.35 -0.07 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -6.346 0.952 7.031) 9.519 1.092 ( -8.206 5.120 3.008) 10.129 1.377 ( -6.455 4.829 12.685) 15.029 2.755 ( 6.625 -2.004 0.638) 6.951 2.936 ( -2.610 -3.041 -7.139) 8.187 5.693 ( -1.445 -0.722 11.166) 11.282 6.180 ( -6.010 5.958 -9.194) 12.496 14.339 ( -0.731 -0.080 1.631) 1.789 15.510 ( 13.801 -8.648 20.848) 26.455 ======================= Grid point 154 (75/196) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 0.000 -0.000 -11.629) 11.629 0.236 ( 0.000 -0.000 -11.629) 11.629 0.371 ( 0.000 -0.000 -22.509) 22.509 2.978 ( -0.000 0.000 5.487) 5.487 2.978 ( -0.000 0.000 5.487) 5.487 5.483 ( 0.000 -0.000 -6.222) 6.222 5.483 ( 0.000 -0.000 -6.222) 6.222 14.469 ( 0.000 -0.000 -1.836) 1.836 17.252 ( -0.000 0.000 5.667) 5.667 ======================= Grid point 156 (76/196) ======================= q-point: (-0.07 -0.07 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 547 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 4.717 4.717 -5.545) 8.675 0.784 ( 7.752 7.752 -11.159) 15.643 1.021 ( 9.826 9.826 -5.035) 14.780 2.828 ( -6.182 -6.182 -3.757) 9.516 3.044 ( 1.478 1.478 5.755) 6.122 5.488 ( -0.092 -0.092 -6.742) 6.743 6.296 ( 7.025 7.025 15.925) 18.770 14.322 ( -0.327 -0.327 0.271) 0.536 15.117 ( -9.410 -9.410 -41.745) 43.815 ======================= Grid point 157 (77/196) ======================= q-point: (-0.07 -0.07 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 4.208 4.208 -4.140) 7.250 1.055 ( 6.085 6.085 -11.475) 14.343 1.355 ( 7.228 7.228 -1.411) 10.319 2.526 ( -9.080 -9.080 -5.356) 13.913 3.105 ( 1.577 1.577 6.516) 6.887 5.479 ( -0.336 -0.336 -7.700) 7.715 6.505 ( 4.103 4.103 9.792) 11.382 14.360 ( 1.808 1.808 3.183) 4.083 14.909 ( -2.465 -2.465 -22.997) 23.260 ======================= Grid point 158 (78/196) ======================= q-point: (-0.07 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 547 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 3.103 3.103 -3.345) 5.518 1.254 ( 4.138 4.138 -9.988) 11.576 1.573 ( 3.767 3.767 2.215) 5.770 2.154 ( -9.317 -9.317 -6.252) 14.584 3.162 ( 1.313 1.313 7.500) 7.726 5.466 ( -0.254 -0.254 -8.839) 8.846 6.632 ( 2.505 2.505 6.556) 7.451 14.431 ( 1.577 1.577 4.037) 4.613 14.878 ( 0.436 0.436 -14.440) 14.453 ======================= Grid point 159 (79/196) ======================= q-point: (-0.07 -0.07 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 1.644 1.644 -2.855) 3.682 1.378 ( 2.305 2.305 -7.298) 7.993 1.603 ( -2.765 -2.765 6.786) 7.832 1.896 ( -2.660 -2.660 -9.051) 9.802 3.204 ( 0.763 0.763 8.192) 8.263 5.461 ( -0.049 -0.049 -9.623) 9.623 6.705 ( 1.265 1.265 5.132) 5.435 14.475 ( 0.719 0.719 4.065) 4.190 14.913 ( 1.025 1.025 -11.172) 11.266 ======================= Grid point 160 (80/196) ======================= q-point: (-0.07 -0.07 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 0.000 0.000 -2.675) 2.675 1.436 ( -0.000 -0.000 -4.622) 4.622 1.499 ( 0.000 0.000 4.547) 4.547 1.870 ( 0.000 0.000 -7.477) 7.477 3.219 ( 0.000 0.000 8.412) 8.412 5.460 ( 0.000 0.000 -9.873) 9.873 6.730 ( 0.000 0.000 4.750) 4.750 14.489 ( 0.000 0.000 4.075) 4.075 14.936 ( 0.000 0.000 -10.472) 10.472 ======================= Grid point 167 (81/196) ======================= q-point: (-0.49 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 0.000 -0.132 -3.043) 3.046 1.417 ( 0.000 -0.617 -6.705) 6.733 1.793 ( -0.000 0.388 1.321) 1.377 2.487 ( -0.000 -2.494 4.631) 5.260 2.969 ( -0.000 -5.452 8.790) 10.344 5.983 ( 0.000 1.897 -3.116) 3.648 6.167 ( 0.000 0.256 -5.315) 5.321 14.505 ( 0.000 -0.830 -1.885) 2.060 15.354 ( 0.000 9.454 2.766) 9.851 ======================= Grid point 168 (82/196) ======================= q-point: (-0.49 -0.08 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 1.471 -1.916 -5.739) 6.227 1.359 ( -1.322 -3.712 -7.750) 8.694 1.797 ( -0.979 1.370 -3.037) 3.472 2.427 ( -0.946 -2.442 9.383) 9.741 2.844 ( 0.180 -6.340 9.290) 11.249 6.017 ( -0.281 1.677 -3.308) 3.719 6.181 ( 1.522 -0.480 -8.353) 8.504 14.475 ( -0.232 -1.617 -3.165) 3.562 15.582 ( -2.301 14.725 3.747) 15.368 ======================= Grid point 169 (83/196) ======================= q-point: (-0.49 -0.08 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 1.377 -3.317 -8.410) 9.145 1.272 ( 0.887 -3.367 -6.118) 7.040 1.809 ( -1.809 2.332 -6.394) 7.042 2.373 ( -0.452 -1.243 13.738) 13.801 2.760 ( 2.792 -5.014 5.994) 8.299 6.034 ( -0.711 1.139 -1.441) 1.970 6.199 ( 1.829 -1.249 -11.524) 11.734 14.446 ( 0.235 -1.112 -3.444) 3.627 15.772 ( -7.876 13.535 4.794) 16.377 ======================= Grid point 174 (84/196) ======================= q-point: ( 0.51 -0.08 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -4.019 1.378 4.139) 5.931 1.328 ( -2.911 -0.185 -1.420) 3.244 1.717 ( -1.436 -1.078 4.917) 5.234 2.555 ( 2.725 -0.591 -0.193) 2.795 2.912 ( -0.825 -6.916 -2.310) 7.338 5.962 ( -0.710 1.678 8.914) 9.098 6.177 ( -2.242 2.479 -6.942) 7.704 14.451 ( -1.993 -0.621 1.659) 2.666 15.320 ( 6.536 -1.057 4.277) 7.882 ======================= Grid point 175 (85/196) ======================= q-point: ( 0.51 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( -4.460 0.929 7.101) 8.437 1.291 ( -2.850 2.109 -0.721) 3.618 1.685 ( -0.777 0.054 5.080) 5.140 2.621 ( 4.164 0.670 -3.590) 5.539 2.750 ( -0.931 -7.044 -2.011) 7.385 5.981 ( -0.766 1.466 13.834) 13.933 6.178 ( -3.050 3.033 -8.994) 9.970 14.411 ( -1.347 0.166 2.345) 2.709 15.415 ( 7.663 -4.528 5.449) 10.436 ======================= Grid point 179 (86/196) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 0.000 10.665 0.000) 10.665 0.459 ( 0.000 11.885 0.000) 11.885 0.668 ( 0.000 16.215 0.000) 16.215 2.962 ( -0.000 -3.642 -0.000) 3.642 3.009 ( -0.000 -1.406 -0.000) 1.406 5.493 ( 0.000 3.747 0.000) 3.747 6.409 ( 0.000 0.976 0.000) 0.976 14.368 ( 0.000 3.168 0.000) 3.168 14.460 ( 0.000 0.707 0.000) 0.707 ======================= Grid point 180 (87/196) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -2.051 10.312 -0.000) 10.514 0.717 ( 2.682 11.071 -0.000) 11.391 1.039 ( 6.464 12.679 -0.000) 14.232 2.782 ( -6.883 -6.166 -0.000) 9.241 3.042 ( 4.538 -1.586 0.000) 4.808 5.528 ( -4.596 4.747 -0.000) 6.607 6.478 ( 4.085 1.152 0.000) 4.245 14.456 ( 1.073 4.577 -0.000) 4.701 14.480 ( 0.250 1.044 -0.000) 1.074 ======================= Grid point 181 (88/196) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 584 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -1.451 9.252 -0.000) 9.366 0.974 ( 2.807 9.546 -0.000) 9.950 1.371 ( 5.990 8.606 -0.000) 10.485 2.475 ( -9.467 -8.615 -0.000) 12.801 3.107 ( 5.112 -1.605 0.000) 5.358 5.513 ( -6.078 4.716 -0.000) 7.693 6.586 ( 4.238 1.167 0.000) 4.396 14.509 ( 0.331 1.270 -0.000) 1.312 14.580 ( 1.407 5.428 -0.000) 5.607 ======================= Grid point 182 (89/196) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -1.832 7.961 -0.000) 8.169 1.188 ( 1.894 7.628 -0.000) 7.860 1.602 ( 4.361 4.766 -0.000) 6.460 2.100 ( -10.272 -9.456 -0.000) 13.961 3.172 ( 5.033 -2.034 0.000) 5.429 5.485 ( -6.047 4.781 -0.000) 7.708 6.679 ( 3.175 0.931 0.000) 3.309 14.540 ( 0.178 1.295 -0.000) 1.307 14.710 ( 0.819 5.419 -0.000) 5.481 ======================= Grid point 183 (90/196) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 584 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -3.097 6.497 -0.000) 7.198 1.344 ( 0.809 5.789 -0.000) 5.845 1.730 ( 2.623 1.568 0.000) 3.056 1.746 ( -8.174 -7.306 -0.000) 10.963 3.218 ( 4.485 -2.785 0.000) 5.279 5.468 ( -5.556 5.045 -0.000) 7.505 6.742 ( 1.942 0.347 0.000) 1.972 14.563 ( -0.193 1.078 -0.000) 1.095 14.810 ( -0.655 4.409 -0.000) 4.457 ======================= Grid point 184 (91/196) ======================= q-point: ( 0.08 -0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -4.806 4.806 -0.000) 6.797 1.437 ( -2.633 2.633 -0.000) 3.723 1.557 ( -0.157 0.157 -0.000) 0.222 1.770 ( 0.798 -0.798 0.000) 1.129 3.235 ( 3.668 -3.668 0.000) 5.187 5.463 ( -5.245 5.245 -0.000) 7.417 6.765 ( 0.685 -0.685 0.000) 0.969 14.572 ( -0.666 0.666 -0.000) 0.942 14.848 ( -2.620 2.620 -0.000) 3.706 ======================= Grid point 192 (92/196) ======================= q-point: (-0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 0.000 -4.795 -7.120) 8.584 1.091 ( 0.000 -8.207 -7.426) 11.068 1.590 ( 0.000 -3.781 -15.416) 15.873 2.591 ( -0.000 0.192 9.063) 9.065 2.930 ( -0.000 -6.338 9.559) 11.470 5.891 ( 0.000 -0.380 -8.321) 8.330 6.018 ( 0.000 -3.289 -4.255) 5.378 14.393 ( 0.000 -0.303 -2.222) 2.243 15.979 ( 0.000 21.254 -4.134) 21.652 ======================= Grid point 193 (93/196) ======================= q-point: (-0.34 -0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 0.391 -4.428 -9.451) 10.444 0.965 ( 3.860 -7.301 -8.309) 11.715 1.546 ( 1.084 -1.945 -20.445) 20.566 2.609 ( 1.533 0.093 11.887) 11.986 2.794 ( 0.396 -6.184 10.009) 11.771 5.900 ( 1.265 -0.218 -11.022) 11.097 5.962 ( 0.924 -3.129 -5.677) 6.548 14.398 ( -0.809 1.244 -0.913) 1.743 16.306 ( -9.155 19.061 -1.030) 21.171 ======================= Grid point 198 (94/196) ======================= q-point: (-0.34 -0.09 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 3.041 0.766 -3.068) 4.387 1.332 ( -0.890 -1.595 5.063) 5.383 1.694 ( 0.265 -2.309 -2.735) 3.589 2.459 ( -3.231 -2.537 -10.261) 11.053 2.809 ( 1.406 -5.138 8.143) 9.731 6.003 ( 0.365 1.347 -11.215) 11.302 6.262 ( 1.065 2.647 11.318) 11.672 14.462 ( 0.797 -1.040 -0.007) 1.310 15.263 ( 0.408 0.304 -3.244) 3.283 ======================= Grid point 199 (95/196) ======================= q-point: ( 0.66 -0.09 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -0.565 0.432 2.795) 2.884 1.262 ( 0.282 -2.389 0.635) 2.488 1.665 ( 1.283 -1.952 -1.843) 2.975 2.372 ( -0.968 -1.493 -14.743) 14.850 2.767 ( 2.017 -2.931 12.307) 12.811 6.026 ( -0.196 0.819 -12.453) 12.482 6.313 ( -0.398 1.759 13.178) 13.301 14.452 ( 0.381 -0.795 1.111) 1.419 15.296 ( 2.317 -0.816 -2.828) 3.746 ======================= Grid point 204 (96/196) ======================= q-point: ( 0.24 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 0.000 8.214 1.913) 8.434 1.071 ( -0.000 10.920 11.551) 15.895 1.242 ( 0.000 11.055 2.453) 11.324 2.740 ( -0.000 -6.012 -1.645) 6.233 2.968 ( -0.000 -3.829 4.765) 6.113 5.721 ( 0.000 5.595 2.504) 6.130 6.330 ( 0.000 3.888 -10.141) 10.861 14.380 ( 0.000 3.654 -2.557) 4.460 14.927 ( -0.000 -4.202 23.953) 24.319 ======================= Grid point 205 (97/196) ======================= q-point: ( 0.24 -0.10 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -0.726 7.576 1.111) 7.692 1.275 ( 0.403 9.219 10.535) 14.005 1.452 ( 1.956 7.565 -0.147) 7.815 2.521 ( -7.661 -8.165 2.500) 11.472 2.939 ( 5.043 -4.445 1.967) 7.004 5.779 ( -5.268 6.029 1.909) 8.230 6.437 ( 4.292 2.163 -7.305) 8.744 14.459 ( -0.059 4.025 -3.126) 5.097 14.896 ( -0.197 1.248 14.455) 14.510 ======================= Grid point 206 (98/196) ======================= q-point: ( 0.24 -0.10 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -1.118 6.979 0.732) 7.106 1.435 ( -0.341 6.983 8.378) 10.912 1.590 ( 1.086 3.188 -3.244) 4.676 2.178 ( -9.395 -8.407 5.711) 13.841 2.966 ( 6.435 -4.725 -0.467) 7.997 5.774 ( -6.866 6.112 2.367) 9.493 6.557 ( 4.494 0.976 -5.750) 7.363 14.523 ( -0.523 3.033 -2.941) 4.257 14.956 ( -0.404 4.944 9.221) 10.470 ======================= Grid point 207 (99/196) ======================= q-point: ( 0.24 -0.10 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -2.460 6.104 0.559) 6.605 1.513 ( -1.393 1.345 1.945) 2.745 1.611 ( -2.499 1.524 -3.853) 4.839 1.912 ( -4.142 -3.524 9.652) 11.078 2.996 ( 6.442 -5.238 -1.549) 8.446 5.761 ( -6.753 6.263 2.869) 9.647 6.641 ( 3.191 -0.178 -5.073) 5.996 14.557 ( -1.052 2.071 -3.126) 3.895 15.045 ( -1.908 5.793 7.715) 9.835 ======================= Grid point 208 (100/196) ======================= q-point: (-0.76 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -4.565 4.565 0.682) 6.492 1.473 ( 0.702 -0.702 -6.491) 6.567 1.611 ( -4.050 4.050 2.899) 6.420 1.853 ( 0.376 -0.376 9.700) 9.714 3.008 ( 5.904 -5.904 -1.842) 8.550 5.756 ( -6.453 6.453 3.042) 9.619 6.671 ( 1.609 -1.609 -4.901) 5.403 14.566 ( -1.482 1.482 -3.365) 3.965 15.086 ( -4.255 4.255 7.656) 9.738 ======================= Grid point 216 (101/196) ======================= q-point: (-0.18 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 0.000 -4.417 -10.229) 11.142 0.560 ( 0.000 -8.323 -9.910) 12.941 0.953 ( 0.000 -4.200 -27.634) 27.951 2.812 ( -0.000 0.779 9.479) 9.511 2.879 ( -0.000 -5.192 9.537) 10.858 5.664 ( 0.000 -0.880 -10.004) 10.043 5.719 ( 0.000 -6.095 -6.553) 8.949 14.460 ( 0.000 3.308 -0.560) 3.355 16.805 ( 0.000 26.554 -4.257) 26.893 ======================= Grid point 220 (102/196) ======================= q-point: (-0.18 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 5.604 0.754 -5.920) 8.187 1.314 ( 5.589 3.624 -0.421) 6.675 1.543 ( 2.901 2.474 -7.392) 8.317 2.495 ( -8.541 -7.720 -8.847) 14.520 2.949 ( 1.489 -0.315 10.814) 10.920 5.707 ( 1.351 -0.639 -12.658) 12.745 6.380 ( 3.911 4.570 10.349) 11.970 14.378 ( 2.041 0.583 -0.632) 2.214 15.213 ( -5.336 -3.395 -14.236) 15.578 ======================= Grid point 221 (103/196) ======================= q-point: (-0.18 -0.10 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 4.470 -0.275 -5.163) 6.834 1.442 ( 2.179 1.248 3.155) 4.033 1.572 ( -1.110 -1.175 -4.335) 4.626 2.204 ( -5.516 -5.907 -12.620) 14.986 2.971 ( 0.854 0.189 12.463) 12.494 5.720 ( 1.213 -0.556 -13.971) 14.034 6.510 ( 2.100 2.883 9.900) 10.523 14.421 ( 1.505 0.099 0.466) 1.579 15.133 ( -0.441 -0.217 -10.299) 10.311 ======================= Grid point 222 (104/196) ======================= q-point: (-0.18 -0.10 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 3.122 -1.669 -4.752) 5.926 1.411 ( -2.453 -1.742 6.429) 7.098 1.545 ( 0.945 -0.602 -5.303) 5.420 2.081 ( -0.962 -1.295 -12.384) 12.489 2.986 ( 0.382 0.049 13.326) 13.332 5.730 ( 0.958 -0.670 -14.666) 14.713 6.575 ( 0.439 1.213 9.494) 9.581 14.440 ( 0.815 -0.428 1.236) 1.541 15.144 ( 0.707 0.087 -9.108) 9.136 ======================= Grid point 228 (105/196) ======================= q-point: ( 0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 0.000 4.110 -0.694) 4.169 1.502 ( 0.000 5.503 -5.104) 7.506 1.636 ( -0.000 3.683 9.088) 9.806 2.500 ( -0.000 -5.650 2.024) 6.002 2.900 ( -0.000 -6.445 8.992) 11.063 5.953 ( 0.000 4.488 -0.350) 4.501 6.278 ( 0.000 2.063 -7.657) 7.930 14.504 ( 0.000 2.886 -0.507) 2.930 15.145 ( -0.000 1.977 7.816) 8.062 ======================= Grid point 229 (106/196) ======================= q-point: ( 0.39 -0.11 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 1.290 2.698 -2.669) 4.009 1.545 ( -1.876 -0.081 -5.926) 6.216 1.708 ( -0.967 4.954 4.501) 6.762 2.331 ( -4.797 -5.976 7.880) 10.992 2.801 ( 3.874 -6.985 7.307) 10.825 6.001 ( -3.552 4.300 -1.042) 5.674 6.347 ( 3.533 0.893 -8.159) 8.936 14.538 ( -0.533 1.179 -2.079) 2.449 15.247 ( -0.614 8.350 6.752) 10.756 ======================= Grid point 231 (107/196) ======================= q-point: (-0.61 -0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 1.840 0.835 -4.771) 5.181 1.439 ( -3.818 -3.445 -4.748) 6.999 1.780 ( -2.614 5.526 0.359) 6.124 2.149 ( -3.306 -3.341 12.524) 13.377 2.770 ( 6.046 -6.637 4.087) 9.864 6.003 ( -4.238 4.073 -0.423) 5.893 6.423 ( 3.443 -0.450 -8.839) 9.497 14.536 ( -0.581 0.051 -3.585) 3.632 15.402 ( -3.426 10.330 7.767) 13.371 ======================= Grid point 232 (108/196) ======================= q-point: (-0.61 -0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 1.727 -1.727 -8.149) 8.507 1.352 ( -0.948 0.948 -1.671) 2.142 1.809 ( -4.439 4.439 -0.693) 6.316 2.085 ( 0.107 -0.107 13.333) 13.334 2.765 ( 6.527 -6.527 3.013) 9.710 6.001 ( -4.102 4.102 -0.118) 5.803 6.454 ( 2.028 -2.028 -9.088) 9.530 14.529 ( -0.113 0.113 -4.169) 4.172 15.475 ( -7.729 7.729 8.469) 13.827 ======================= Grid point 239 (109/196) ======================= q-point: ( 0.39 -0.11 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -3.591 3.591 6.801) 8.488 1.201 ( -5.896 5.896 1.985) 8.572 1.470 ( -4.453 4.453 9.894) 11.729 2.656 ( 7.495 -7.495 6.830) 12.610 2.921 ( -0.990 0.990 -11.382) 11.468 5.690 ( -0.379 0.379 12.606) 12.617 6.290 ( -5.225 5.225 -10.307) 12.681 14.348 ( -1.004 1.004 1.229) 1.878 15.344 ( 7.924 -7.924 17.893) 21.112 ======================= Grid point 254 (110/196) ======================= q-point: (-0.45 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 0.000 -1.632 -5.632) 5.864 1.373 ( 0.000 -4.026 -8.517) 9.420 1.807 ( 0.000 1.319 -3.482) 3.724 2.437 ( -0.000 -2.554 7.962) 8.362 2.842 ( -0.000 -7.498 12.116) 14.249 6.020 ( 0.000 1.944 -5.724) 6.045 6.165 ( 0.000 -0.438 -6.795) 6.809 14.478 ( 0.000 -1.768 -3.174) 3.633 15.605 ( 0.000 15.812 3.966) 16.301 ======================= Grid point 255 (111/196) ======================= q-point: (-0.45 -0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.862 -3.058 -8.044) 8.649 1.263 ( 0.114 -5.929 -8.131) 10.063 1.838 ( -1.118 2.799 -8.772) 9.275 2.384 ( -0.572 -1.968 11.833) 12.009 2.708 ( 2.227 -7.453 11.359) 13.767 6.049 ( -0.688 1.558 -5.562) 5.817 6.167 ( 1.368 -0.946 -9.610) 9.752 14.444 ( 0.035 -1.457 -3.188) 3.505 15.897 ( -4.622 16.909 5.982) 18.521 ======================= Grid point 256 (112/196) ======================= q-point: (-0.45 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 2.229 -2.229 -9.431) 9.943 1.203 ( 3.606 -3.606 -7.313) 8.915 1.857 ( -2.544 2.544 -10.749) 11.335 2.356 ( 0.515 -0.515 14.152) 14.171 2.656 ( 5.377 -5.377 9.242) 11.968 6.056 ( -1.104 1.104 -4.431) 4.698 6.172 ( 1.420 -1.420 -11.528) 11.701 14.429 ( 0.602 -0.602 -2.898) 3.020 16.025 ( -11.863 11.863 7.011) 18.183 ======================= Grid point 261 (113/196) ======================= q-point: ( 0.55 -0.12 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -4.641 0.089 5.687) 7.341 1.331 ( -1.097 0.451 -3.477) 3.674 1.692 ( -0.070 -1.439 3.474) 3.761 2.534 ( 4.338 -1.856 5.565) 7.296 2.778 ( -1.641 -6.190 -7.095) 9.558 5.994 ( -0.542 1.546 12.812) 12.917 6.230 ( -2.185 2.854 -10.345) 10.951 14.439 ( -1.396 -0.570 1.378) 2.043 15.299 ( 4.047 -0.971 4.324) 6.001 ======================= Grid point 262 (114/196) ======================= q-point: ( 0.55 -0.12 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 547 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -2.276 2.276 6.959) 7.668 1.327 ( -1.355 1.355 -2.946) 3.514 1.679 ( 0.677 -0.677 3.293) 3.429 2.583 ( 5.495 -5.495 12.181) 14.449 2.671 ( -0.126 0.126 -14.993) 14.994 6.005 ( -0.996 0.996 15.127) 15.193 6.236 ( -2.787 2.787 -11.217) 11.889 14.418 ( -0.523 0.523 1.810) 1.955 15.336 ( 3.509 -3.509 4.962) 7.017 ======================= Grid point 266 (115/196) ======================= q-point: ( 0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.000 9.857 0.000) 9.857 0.690 ( 0.000 11.870 0.000) 11.870 0.968 ( 0.000 14.438 0.000) 14.438 2.875 ( -0.000 -5.329 -0.000) 5.329 2.972 ( -0.000 -2.477 -0.000) 2.477 5.581 ( 0.000 5.263 0.000) 5.263 6.430 ( 0.000 1.182 0.000) 1.182 14.445 ( 0.000 4.745 0.000) 4.745 14.478 ( 0.000 1.080 0.000) 1.080 ======================= Grid point 267 (116/196) ======================= q-point: ( 0.13 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -1.708 9.369 -0.000) 9.524 0.933 ( 1.425 11.025 -0.000) 11.117 1.269 ( 4.121 10.811 -0.000) 11.570 2.649 ( -8.176 -7.460 -0.000) 11.068 2.996 ( 5.992 -3.117 0.000) 6.754 5.633 ( -5.588 6.043 -0.000) 8.230 6.500 ( 4.107 1.075 0.000) 4.245 14.504 ( 0.163 1.424 -0.000) 1.434 14.560 ( 0.688 6.075 -0.000) 6.114 ======================= Grid point 268 (117/196) ======================= q-point: ( 0.13 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -1.899 8.694 -0.000) 8.899 1.159 ( 1.164 9.327 -0.000) 9.399 1.519 ( 3.968 6.487 -0.000) 7.604 2.301 ( -10.294 -9.181 -0.000) 13.793 3.057 ( 6.620 -3.483 0.000) 7.480 5.620 ( -7.521 6.215 -0.000) 9.756 6.605 ( 4.363 0.840 0.000) 4.443 14.537 ( 0.095 1.617 -0.000) 1.620 14.698 ( 0.461 6.681 -0.000) 6.697 ======================= Grid point 269 (118/196) ======================= q-point: ( 0.13 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -2.830 7.715 -0.000) 8.218 1.334 ( 0.229 7.255 -0.000) 7.259 1.674 ( 2.972 2.628 0.000) 3.967 1.923 ( -9.821 -8.580 -0.000) 13.041 3.112 ( 6.426 -4.128 0.000) 7.637 5.596 ( -7.468 6.481 -0.000) 9.889 6.692 ( 3.219 0.390 0.000) 3.243 14.567 ( -0.232 1.563 -0.000) 1.580 14.824 ( -0.756 6.258 -0.000) 6.304 ======================= Grid point 270 (119/196) ======================= q-point: ( 0.13 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -4.513 6.321 -0.000) 7.767 1.457 ( -0.271 5.809 -0.000) 5.816 1.628 ( -6.208 -4.650 -0.000) 7.756 1.743 ( 1.850 -0.180 0.000) 1.859 3.143 ( 5.792 -4.958 0.000) 7.624 5.584 ( -7.037 6.762 -0.000) 9.760 6.741 ( 1.819 -0.507 0.000) 1.889 14.586 ( -0.736 1.239 -0.000) 1.441 14.900 ( -2.713 4.790 -0.000) 5.505 ======================= Grid point 278 (120/196) ======================= q-point: (-0.30 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 0.000 -4.501 -9.052) 10.109 0.922 ( 0.000 -8.842 -9.123) 12.705 1.536 ( 0.000 -1.582 -22.199) 22.255 2.592 ( -0.000 -0.028 11.041) 11.041 2.791 ( -0.000 -7.657 11.913) 14.161 5.886 ( 0.000 -0.141 -10.201) 10.202 5.954 ( 0.000 -3.099 -7.715) 8.314 14.407 ( 0.000 1.614 -0.413) 1.666 16.399 ( 0.000 20.937 0.503) 20.943 ======================= Grid point 279 (121/196) ======================= q-point: (-0.30 -0.13 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 1.832 -1.832 -10.545) 10.858 0.835 ( 5.761 -5.761 -9.473) 12.495 1.527 ( 0.130 -0.130 -25.607) 25.608 2.605 ( 0.689 -0.689 12.782) 12.819 2.688 ( 4.000 -4.000 11.389) 12.717 5.894 ( 0.524 -0.524 -12.007) 12.030 5.914 ( 1.500 -1.500 -8.495) 8.756 14.428 ( -1.491 1.491 0.959) 2.316 16.622 ( -12.336 12.336 4.638) 18.052 ======================= Grid point 284 (122/196) ======================= q-point: (-0.30 -0.13 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 3.743 -1.192 -5.147) 6.475 1.305 ( -2.528 -1.295 6.327) 6.935 1.651 ( 0.058 -1.949 -2.276) 2.997 2.406 ( -2.608 -2.672 -14.206) 14.689 2.728 ( 1.921 -3.106 13.576) 14.059 6.027 ( 0.130 1.077 -14.154) 14.195 6.309 ( 0.765 2.112 12.837) 13.032 14.443 ( 0.575 -0.833 0.029) 1.012 15.270 ( 0.344 0.350 -3.408) 3.443 ======================= Grid point 285 (123/196) ======================= q-point: ( 0.70 -0.13 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 2.685 -2.685 -5.046) 6.315 1.248 ( -0.991 0.991 6.580) 6.728 1.634 ( 1.183 -1.183 -1.856) 2.500 2.354 ( 0.279 -0.279 -15.227) 15.232 2.718 ( 2.078 -2.078 14.962) 15.247 6.039 ( -0.471 0.471 -14.582) 14.598 6.338 ( -0.768 0.768 13.512) 13.556 14.439 ( 0.573 -0.573 0.605) 1.011 15.283 ( 0.534 -0.534 -3.136) 3.225 ======================= Grid point 290 (124/196) ======================= q-point: ( 0.28 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.000 7.194 0.690) 7.227 1.271 ( -0.000 9.561 10.739) 14.378 1.433 ( 0.000 8.439 0.216) 8.442 2.611 ( -0.000 -7.261 -0.024) 7.261 2.876 ( -0.000 -5.644 5.155) 7.644 5.837 ( 0.000 6.232 1.063) 6.322 6.389 ( 0.000 2.302 -7.432) 7.781 14.459 ( 0.000 4.161 -3.015) 5.139 14.898 ( -0.000 1.097 14.749) 14.790 ======================= Grid point 291 (125/196) ======================= q-point: ( 0.28 -0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -0.125 6.364 -0.206) 6.369 1.440 ( -0.148 7.628 8.745) 11.606 1.575 ( 0.467 5.136 -1.721) 5.437 2.357 ( -8.455 -8.601 3.630) 12.595 2.834 ( 6.693 -6.328 2.575) 9.563 5.900 ( -5.526 6.328 0.440) 8.413 6.470 ( 4.109 1.178 -5.841) 7.238 14.531 ( -0.300 3.326 -2.644) 4.260 14.963 ( -0.261 5.492 9.009) 10.554 ======================= Grid point 292 (126/196) ======================= q-point: ( 0.28 -0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -0.513 5.641 -0.733) 5.712 1.538 ( -1.107 2.416 3.170) 4.137 1.647 ( -1.381 3.752 -1.805) 4.386 2.030 ( -7.694 -6.634 7.413) 12.576 2.854 ( 7.953 -6.664 0.735) 10.402 5.896 ( -6.987 6.354 0.683) 9.469 6.568 ( 4.229 0.134 -5.111) 6.635 14.575 ( -0.811 2.307 -2.838) 3.746 15.079 ( -1.520 7.492 7.078) 10.418 ======================= Grid point 293 (127/196) ======================= q-point: (-0.72 -0.14 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -2.219 4.678 -0.635) 5.217 1.481 ( -1.560 -2.779 -6.237) 7.004 1.688 ( -3.614 5.024 2.408) 6.641 1.861 ( -1.532 -1.864 10.384) 10.660 2.874 ( 7.787 -7.203 0.055) 10.608 5.886 ( -6.833 6.546 0.925) 9.508 6.628 ( 2.822 -1.209 -4.880) 5.765 14.592 ( -1.216 1.596 -3.482) 4.019 15.168 ( -4.076 6.687 7.294) 10.702 ======================= Grid point 302 (128/196) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 0.000 -0.000 -11.408) 11.408 0.468 ( 0.000 -0.000 -11.408) 11.408 0.916 ( 0.000 -0.000 -30.508) 30.508 2.820 ( -0.000 0.000 9.891) 9.891 2.820 ( -0.000 0.000 9.891) 9.891 5.656 ( 0.000 -0.000 -10.418) 10.418 5.656 ( 0.000 -0.000 -10.418) 10.418 14.495 ( 0.000 -0.000 -0.100) 0.100 17.097 ( -0.000 0.000 9.255) 9.255 ======================= Grid point 306 (129/196) ======================= q-point: (-0.14 -0.14 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 2.707 2.707 -5.760) 6.916 1.384 ( 3.428 3.428 0.332) 4.859 1.577 ( 0.819 0.819 -4.819) 4.956 2.337 ( -7.910 -7.910 -11.359) 15.943 2.955 ( 0.732 0.732 12.634) 12.676 5.704 ( 0.384 0.384 -14.050) 14.060 6.457 ( 3.364 3.364 10.244) 11.295 14.395 ( 1.155 1.155 -0.127) 1.638 15.159 ( -2.134 -2.134 -12.178) 12.547 ======================= Grid point 307 (130/196) ======================= q-point: (-0.14 -0.14 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 1.429 1.429 -5.119) 5.503 1.450 ( -0.805 -0.805 6.135) 6.240 1.543 ( -1.101 -1.101 -5.841) 6.045 2.117 ( -3.011 -3.011 -12.871) 13.557 2.978 ( 0.437 0.437 13.674) 13.688 5.718 ( 0.277 0.277 -15.057) 15.062 6.554 ( 1.652 1.652 9.653) 9.932 14.427 ( 0.478 0.478 0.851) 1.087 15.134 ( 0.286 0.286 -9.708) 9.717 ======================= Grid point 308 (131/196) ======================= q-point: (-0.14 -0.14 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.000 0.000 -4.895) 4.895 1.392 ( 0.000 0.000 5.843) 5.843 1.539 ( 0.000 0.000 -4.882) 4.882 2.069 ( 0.000 0.000 -12.032) 12.032 2.987 ( 0.000 0.000 14.072) 14.072 5.724 ( 0.000 0.000 -15.394) 15.394 6.586 ( 0.000 0.000 9.422) 9.422 14.435 ( 0.000 0.000 1.264) 1.264 15.145 ( 0.000 0.000 -9.208) 9.208 ======================= Grid point 315 (132/196) ======================= q-point: ( 0.43 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 0.000 2.593 -3.097) 4.039 1.563 ( 0.000 0.460 -5.713) 5.731 1.718 ( -0.000 5.176 4.605) 6.928 2.386 ( -0.000 -5.966 5.082) 7.837 2.756 ( -0.000 -8.254 10.879) 13.656 6.041 ( 0.000 4.455 -2.573) 5.144 6.306 ( 0.000 0.960 -7.533) 7.594 14.544 ( 0.000 1.130 -2.062) 2.351 15.253 ( -0.000 8.851 6.673) 11.085 ======================= Grid point 317 (133/196) ======================= q-point: (-0.57 -0.15 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 1.374 0.846 -5.389) 5.626 1.502 ( -2.428 -3.853 -5.239) 6.941 1.821 ( -1.511 6.385 -0.047) 6.561 2.223 ( -3.978 -5.004 10.321) 12.140 2.651 ( 5.632 -8.284 8.769) 13.313 6.082 ( -3.645 4.023 -3.148) 6.276 6.356 ( 3.260 0.059 -8.056) 8.691 14.545 ( -0.309 -0.410 -3.791) 3.826 15.455 ( -1.958 12.625 8.070) 15.111 ======================= Grid point 318 (134/196) ======================= q-point: (-0.57 -0.15 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 1.591 -1.434 -8.063) 8.343 1.377 ( -1.570 -2.686 -4.078) 5.129 1.890 ( -3.711 5.680 -1.629) 6.978 2.098 ( -1.428 -1.897 13.159) 13.372 2.627 ( 7.521 -7.908 6.350) 12.626 6.081 ( -4.060 3.886 -2.771) 6.266 6.407 ( 2.739 -1.249 -8.689) 9.195 14.529 ( 0.097 -0.695 -4.837) 4.888 15.616 ( -6.518 11.274 9.785) 16.289 ======================= Grid point 342 (135/196) ======================= q-point: (-0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 0.000 -2.718 -7.824) 8.283 1.263 ( 0.000 -7.056 -8.953) 11.399 1.849 ( 0.000 3.013 -9.643) 10.103 2.390 ( -0.000 -2.177 10.555) 10.777 2.684 ( -0.000 -8.443 13.923) 16.283 6.057 ( 0.000 1.736 -7.825) 8.015 6.152 ( 0.000 -0.866 -8.145) 8.191 14.444 ( 0.000 -1.556 -3.036) 3.411 15.943 ( 0.000 18.154 6.479) 19.276 ======================= Grid point 343 (136/196) ======================= q-point: (-0.41 -0.16 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 0.630 -3.020 -9.639) 10.121 1.140 ( 2.604 -6.362 -8.668) 11.063 1.901 ( -1.753 3.501 -13.632) 14.183 2.352 ( -0.075 -1.280 13.292) 13.353 2.563 ( 3.849 -7.205 12.311) 14.775 6.076 ( -0.882 1.241 -7.421) 7.575 6.147 ( 1.130 -1.042 -10.552) 10.664 14.422 ( 0.161 -0.729 -2.006) 2.140 16.213 ( -6.956 14.826 9.091) 18.731 ======================= Grid point 349 (137/196) ======================= q-point: ( 0.59 -0.16 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -3.630 -0.054 6.349) 7.314 1.336 ( 0.561 -0.154 -5.090) 5.123 1.661 ( 0.941 -1.662 2.526) 3.166 2.477 ( 4.677 -3.764 13.258) 14.554 2.693 ( -1.589 -2.414 -14.029) 14.323 6.020 ( -0.547 1.126 15.073) 15.124 6.283 ( -1.911 2.457 -12.262) 12.651 14.430 ( -0.673 -0.323 0.994) 1.243 15.284 ( 1.737 -0.616 4.195) 4.582 ======================= Grid point 354 (138/196) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 0.000 8.886 0.000) 8.886 0.919 ( 0.000 11.553 0.000) 11.553 1.226 ( 0.000 12.014 0.000) 12.014 2.756 ( -0.000 -6.849 -0.000) 6.849 2.911 ( -0.000 -3.834 -0.000) 3.834 5.695 ( 0.000 6.367 0.000) 6.367 6.453 ( 0.000 1.134 0.000) 1.134 14.502 ( 0.000 1.477 0.000) 1.477 14.553 ( 0.000 6.294 0.000) 6.294 ======================= Grid point 355 (139/196) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -1.073 8.247 -0.000) 8.316 1.142 ( 0.540 10.427 -0.000) 10.441 1.456 ( 2.361 8.246 -0.000) 8.577 2.493 ( -9.096 -8.507 -0.000) 12.454 2.920 ( 7.213 -4.781 0.000) 8.653 5.760 ( -6.112 6.828 -0.000) 9.164 6.519 ( 4.059 0.849 0.000) 4.147 14.536 ( 0.039 1.826 -0.000) 1.826 14.692 ( 0.201 7.470 -0.000) 7.473 ======================= Grid point 356 (140/196) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 584 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -1.624 7.694 -0.000) 7.864 1.333 ( -0.066 8.477 -0.000) 8.478 1.621 ( 2.327 3.971 -0.000) 4.603 2.122 ( -10.477 -9.114 -0.000) 13.886 2.971 ( 7.918 -5.377 0.000) 9.571 5.750 ( -8.101 7.039 -0.000) 10.732 6.618 ( 4.352 0.431 0.000) 4.373 14.572 ( -0.210 1.962 -0.000) 1.973 14.838 ( -0.655 7.693 -0.000) 7.721 ======================= Grid point 357 (141/196) ======================= q-point: ( 0.17 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -3.075 6.808 -0.000) 7.470 1.467 ( -0.774 6.217 -0.000) 6.265 1.704 ( 1.974 0.493 0.000) 2.035 1.774 ( -8.517 -6.434 -0.000) 10.674 3.011 ( 7.625 -6.120 0.000) 9.777 5.732 ( -8.024 7.357 -0.000) 10.887 6.693 ( 3.120 -0.341 0.000) 3.139 14.600 ( -0.719 1.788 -0.000) 1.927 14.952 ( -2.477 6.724 -0.000) 7.166 ======================= Grid point 358 (142/196) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -5.168 5.168 -0.000) 7.308 1.566 ( -0.314 0.313 -0.000) 0.443 1.572 ( -4.043 4.044 -0.000) 5.719 1.727 ( 1.394 -1.394 0.000) 1.971 3.027 ( 6.933 -6.933 0.000) 9.805 5.726 ( -7.661 7.661 -0.000) 10.835 6.721 ( 1.610 -1.610 0.000) 2.277 14.611 ( -1.321 1.321 -0.000) 1.868 14.994 ( -4.763 4.763 -0.000) 6.736 ======================= Grid point 367 (143/196) ======================= q-point: (-0.26 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 -2.841 -10.524) 10.901 0.765 ( 0.000 -6.582 -10.363) 12.277 1.529 ( 0.000 0.558 -27.506) 27.512 2.591 ( -0.000 -0.061 12.202) 12.203 2.652 ( -0.000 -5.883 12.581) 13.888 5.884 ( 0.000 -0.032 -11.361) 11.361 5.904 ( 0.000 -1.932 -10.601) 10.776 14.444 ( -0.000 1.816 1.825) 2.575 16.748 ( 0.000 13.696 7.634) 15.680 ======================= Grid point 373 (144/196) ======================= q-point: (-0.26 -0.17 0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 2.512 -1.281 -5.949) 6.584 1.280 ( -2.090 -1.122 6.457) 6.879 1.621 ( 0.051 -1.067 -2.021) 2.285 2.364 ( -1.287 -1.559 -15.348) 15.481 2.686 ( 1.175 -1.304 15.873) 15.970 6.043 ( 0.036 0.587 -15.674) 15.686 6.341 ( 0.393 1.151 13.441) 13.496 14.430 ( 0.303 -0.453 0.040) 0.546 15.276 ( 0.196 0.237 -3.523) 3.536 ======================= Grid point 379 (145/196) ======================= q-point: ( 0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 0.000 6.064 -0.596) 6.093 1.442 ( -0.000 7.845 8.854) 11.830 1.571 ( 0.000 5.848 -1.180) 5.966 2.460 ( -0.000 -8.180 1.664) 8.347 2.749 ( -0.000 -7.313 4.948) 8.830 5.960 ( 0.000 6.393 -0.278) 6.399 6.423 ( 0.000 1.221 -5.855) 5.981 14.534 ( 0.000 3.422 -2.534) 4.259 14.966 ( -0.000 5.672 8.943) 10.590 ======================= Grid point 380 (146/196) ======================= q-point: ( 0.32 -0.18 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 0.377 5.049 -1.756) 5.358 1.555 ( -0.610 3.391 3.876) 5.186 1.668 ( -0.766 5.150 0.254) 5.213 2.192 ( -8.244 -8.253 4.988) 12.687 2.695 ( 7.957 -7.852 2.771) 11.517 6.022 ( -5.481 6.133 -0.866) 8.270 6.485 ( 3.980 0.398 -5.024) 6.422 14.587 ( -0.444 2.443 -2.641) 3.625 15.103 ( -0.847 8.622 6.689) 10.945 ======================= Grid point 381 (147/196) ======================= q-point: (-0.68 -0.18 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1010 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 0.167 4.079 -2.627) 4.855 1.525 ( -2.570 -2.701 -4.196) 5.613 1.746 ( -2.303 5.594 3.576) 7.028 1.924 ( -4.962 -4.242 8.866) 11.010 2.709 ( 9.022 -8.175 1.490) 12.266 6.018 ( -6.595 6.096 -0.775) 9.014 6.563 ( 3.804 -0.693 -4.777) 6.145 14.613 ( -0.883 1.588 -3.710) 4.131 15.240 ( -3.216 8.852 7.286) 11.907 ======================= Grid point 382 (148/196) ======================= q-point: (-0.68 -0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -2.555 2.555 -1.512) 3.917 1.439 ( 0.996 -0.996 -8.220) 8.340 1.783 ( -4.543 4.543 3.321) 7.232 1.837 ( 0.428 -0.428 11.135) 11.151 2.718 ( 8.692 -8.692 1.157) 12.347 6.012 ( -6.354 6.354 -0.696) 9.013 6.594 ( 2.247 -2.247 -4.747) 5.713 14.619 ( -1.151 1.151 -4.354) 4.648 15.298 ( -6.509 6.509 7.976) 12.180 ======================= Grid point 403 (149/196) ======================= q-point: (-0.52 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 0.000 0.902 -5.595) 5.668 1.527 ( 0.000 -3.853 -5.321) 6.570 1.836 ( 0.000 6.701 -0.186) 6.704 2.272 ( -0.000 -5.527 7.983) 9.710 2.585 ( -0.000 -9.087 11.879) 14.956 6.124 ( 0.000 4.050 -4.431) 6.003 6.317 ( 0.000 0.179 -7.447) 7.449 14.548 ( 0.000 -0.583 -3.851) 3.895 15.475 ( 0.000 13.460 8.199) 15.761 ======================= Grid point 404 (150/196) ======================= q-point: (-0.52 -0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 1.094 -0.939 -7.904) 8.035 1.409 ( -1.465 -5.394 -5.967) 8.176 1.948 ( -2.093 6.462 -1.870) 7.045 2.140 ( -2.644 -3.565 11.937) 12.735 2.486 ( 6.423 -8.451 9.530) 14.265 6.155 ( -3.433 3.453 -4.832) 6.860 6.351 ( 2.803 -0.502 -8.026) 8.516 14.527 ( 0.092 -1.306 -5.177) 5.340 15.718 ( -3.725 13.830 10.886) 17.990 ======================= Grid point 405 (151/196) ======================= q-point: (-0.52 -0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 547 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 1.629 -1.629 -9.389) 9.667 1.334 ( 1.885 -1.885 -5.509) 6.120 1.993 ( -4.629 4.629 -2.223) 6.913 2.076 ( 0.352 -0.352 13.368) 13.377 2.470 ( 7.851 -7.851 8.034) 13.705 6.153 ( -3.496 3.496 -4.659) 6.794 6.376 ( 1.823 -1.823 -8.439) 8.824 14.513 ( 0.829 -0.829 -5.624) 5.744 15.823 ( -9.522 9.522 12.185) 18.160 ======================= Grid point 429 (152/196) ======================= q-point: (-0.37 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.000 -2.923 -9.460) 9.901 1.112 ( 0.000 -7.950 -9.434) 12.337 1.919 ( 0.000 3.988 -14.587) 15.122 2.354 ( -0.000 -1.516 12.270) 12.364 2.522 ( -0.000 -7.974 14.047) 16.152 6.086 ( 0.000 1.297 -9.341) 9.431 6.134 ( 0.000 -0.922 -9.346) 9.391 14.421 ( 0.000 -0.742 -1.577) 1.743 16.282 ( 0.000 15.926 9.961) 18.784 ======================= Grid point 430 (153/196) ======================= q-point: (-0.37 -0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 1.378 -1.378 -10.438) 10.618 1.029 ( 4.713 -4.713 -9.618) 11.702 1.965 ( -2.792 2.792 -16.403) 16.871 2.335 ( 0.477 -0.477 13.694) 13.710 2.440 ( 5.027 -5.027 12.646) 14.507 6.096 ( -0.810 0.810 -9.012) 9.084 6.128 ( 0.796 -0.796 -10.811) 10.869 14.415 ( 0.149 -0.149 -0.458) 0.504 16.448 ( -8.705 8.705 12.015) 17.202 ======================= Grid point 436 (154/196) ======================= q-point: ( 0.63 -0.20 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -1.206 1.206 6.343) 6.569 1.319 ( 1.621 -1.621 -6.140) 6.554 1.632 ( 1.152 -1.152 2.239) 2.769 2.406 ( 3.080 -3.080 15.374) 15.979 2.674 ( -0.018 0.018 -15.937) 15.937 6.037 ( -0.594 0.594 15.884) 15.906 6.322 ( -1.541 1.541 -13.099) 13.279 14.427 ( 0.003 -0.003 0.512) 0.512 15.276 ( 0.192 -0.192 3.905) 3.914 ======================= Grid point 441 (155/196) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.000 7.847 0.000) 7.847 1.137 ( 0.000 10.806 0.000) 10.806 1.432 ( 0.000 9.060 0.000) 9.060 2.610 ( -0.000 -8.134 -0.000) 8.134 2.821 ( -0.000 -5.346 -0.000) 5.346 5.826 ( 0.000 6.974 0.000) 6.974 6.473 ( 0.000 0.864 0.000) 0.864 14.535 ( 0.000 1.898 0.000) 1.898 14.690 ( 0.000 7.739 0.000) 7.739 ======================= Grid point 442 (156/196) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -0.462 7.110 -0.000) 7.125 1.335 ( -0.105 9.277 -0.000) 9.277 1.587 ( 1.119 5.253 -0.000) 5.371 2.321 ( -9.530 -9.115 -0.000) 13.187 2.811 ( 8.164 -6.389 0.000) 10.367 5.896 ( -6.238 7.062 -0.000) 9.423 6.532 ( 4.043 0.480 0.000) 4.071 14.575 ( -0.125 2.228 -0.000) 2.232 14.849 ( -0.378 8.604 -0.000) 8.613 ======================= Grid point 443 (157/196) ======================= q-point: ( 0.21 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -1.120 6.539 -0.000) 6.634 1.484 ( -0.922 6.890 -0.000) 6.952 1.673 ( 1.151 1.358 -0.000) 1.780 1.953 ( -9.761 -7.949 -0.000) 12.588 2.849 ( 8.915 -7.066 0.000) 11.376 5.890 ( -7.980 7.190 -0.000) 10.741 6.621 ( 4.222 -0.139 0.000) 4.224 14.613 ( -0.583 2.255 -0.000) 2.329 14.995 ( -1.897 8.257 -0.000) 8.472 ======================= Grid point 444 (158/196) ======================= q-point: ( 0.21 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -3.108 5.421 -0.000) 6.248 1.563 ( -0.858 2.917 -0.000) 3.040 1.691 ( -6.512 -1.231 -0.000) 6.627 1.696 ( 1.492 -1.182 0.000) 1.904 2.875 ( 8.525 -7.807 0.000) 11.559 5.878 ( -7.839 7.492 -0.000) 10.844 6.678 ( 2.841 -1.288 0.000) 3.119 14.636 ( -1.259 1.900 -0.000) 2.280 15.083 ( -4.232 6.636 -0.000) 7.870 ======================= Grid point 453 (159/196) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 0.000 -0.000 -11.113) 11.113 0.696 ( 0.000 -0.000 -11.113) 11.113 1.538 ( 0.000 -0.000 -29.362) 29.362 2.590 ( -0.000 0.000 12.582) 12.582 2.590 ( -0.000 0.000 12.582) 12.582 5.884 ( 0.000 -0.000 -11.752) 11.752 5.884 ( 0.000 -0.000 -11.752) 11.752 14.464 ( -0.000 0.000 2.853) 2.853 16.888 ( -0.000 0.000 11.425) 11.425 ======================= Grid point 459 (160/196) ======================= q-point: (-0.21 -0.21 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 0.000 0.000 -6.136) 6.136 1.268 ( 0.000 0.000 6.361) 6.361 1.611 ( 0.000 0.000 -1.918) 1.918 2.348 ( 0.000 0.000 -15.390) 15.390 2.674 ( 0.000 0.000 16.353) 16.353 6.049 ( 0.000 0.000 -16.130) 16.130 6.353 ( 0.000 0.000 13.583) 13.583 14.426 ( 0.000 0.000 0.041) 0.041 15.278 ( 0.000 0.000 -3.564) 3.564 ======================= Grid point 466 (161/196) ======================= q-point: ( 0.36 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.000 4.821 -2.105) 5.260 1.561 ( -0.000 3.773 4.122) 5.588 1.676 ( 0.000 5.557 0.907) 5.631 2.296 ( -0.000 -8.571 3.459) 9.242 2.594 ( -0.000 -8.429 4.218) 9.425 6.082 ( 0.000 6.076 -1.438) 6.244 6.439 ( 0.000 0.427 -4.959) 4.977 14.592 ( 0.000 2.489 -2.570) 3.578 15.111 ( -0.000 9.017 6.559) 11.150 ======================= Grid point 467 (162/196) ======================= q-point: (-0.64 -0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 0.769 3.537 -3.740) 5.205 1.568 ( -1.626 -1.526 -2.349) 3.239 1.779 ( -1.163 5.727 5.146) 7.787 2.043 ( -6.701 -6.752 6.433) 11.483 2.534 ( 8.479 -8.530 2.445) 12.274 6.135 ( -5.165 5.502 -1.938) 7.792 6.486 ( 3.753 -0.212 -4.582) 5.927 14.626 ( -0.470 1.542 -3.918) 4.236 15.290 ( -1.776 10.347 7.409) 12.849 ======================= Grid point 468 (163/196) ======================= q-point: (-0.64 -0.22 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 1.077 2.213 -5.341) 5.881 1.464 ( -2.684 -3.002 -5.880) 7.127 1.833 ( -1.128 1.274 9.829) 9.975 1.876 ( -3.797 1.098 5.984) 7.172 2.542 ( 9.180 -8.754 1.622) 12.788 6.131 ( -5.790 5.484 -1.922) 8.203 6.542 ( 3.101 -1.458 -4.576) 5.717 14.637 ( -0.745 0.953 -5.408) 5.542 15.414 ( -5.186 8.747 9.161) 13.687 ======================= Grid point 492 (164/196) ======================= q-point: (-0.48 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 0.000 -0.705 -7.877) 7.908 1.425 ( 0.000 -6.326 -6.642) 9.173 1.969 ( 0.000 6.673 -1.815) 6.915 2.176 ( -0.000 -4.328 10.413) 11.277 2.412 ( -0.000 -8.475 11.648) 14.405 6.197 ( 0.000 3.321 -5.871) 6.745 6.316 ( 0.000 -0.271 -7.456) 7.461 14.526 ( 0.000 -1.530 -5.274) 5.491 15.755 ( -0.000 14.759 11.313) 18.596 ======================= Grid point 493 (165/196) ======================= q-point: (-0.48 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 0.703 -1.829 -9.599) 9.797 1.304 ( 1.074 -5.105 -7.475) 9.115 2.059 ( -1.920 4.223 0.350) 4.652 2.087 ( -1.465 -1.548 11.475) 11.671 2.335 ( 5.649 -6.621 8.536) 12.191 6.215 ( -2.867 2.708 -6.091) 7.256 6.338 ( 2.069 -0.831 -8.004) 8.309 14.500 ( 0.515 -1.368 -5.971) 6.147 15.972 ( -5.440 11.683 14.096) 19.099 ======================= Grid point 518 (166/196) ======================= q-point: (-0.33 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 0.000 -1.929 -10.479) 10.656 0.975 ( 0.000 -5.563 -10.312) 11.717 1.995 ( 0.000 3.529 -17.323) 17.679 2.332 ( -0.000 -0.759 13.186) 13.208 2.386 ( -0.000 -5.654 13.317) 14.467 6.106 ( 0.000 0.692 -10.251) 10.274 6.119 ( 0.000 -0.590 -10.224) 10.241 14.414 ( -0.000 -0.120 0.255) 0.282 16.535 ( -0.000 9.358 13.247) 16.219 ======================= Grid point 530 (167/196) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 0.000 6.798 0.000) 6.798 1.336 ( 0.000 9.552 0.000) 9.552 1.577 ( 0.000 5.789 0.000) 5.789 2.442 ( -0.000 -9.094 -0.000) 9.094 2.703 ( -0.000 -6.735 -0.000) 6.735 5.963 ( 0.000 7.050 0.000) 7.050 6.486 ( 0.000 0.454 0.000) 0.454 14.576 ( 0.000 2.322 0.000) 2.322 14.853 ( 0.000 8.917 0.000) 8.917 ======================= Grid point 531 (168/196) ======================= q-point: ( 0.25 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 0.050 5.997 -0.000) 5.998 1.499 ( -0.581 7.478 -0.000) 7.501 1.660 ( 0.297 2.191 -0.000) 2.211 2.143 ( -9.220 -8.995 -0.000) 12.880 2.673 ( 8.701 -7.617 0.000) 11.564 6.031 ( -6.040 6.754 -0.000) 9.061 6.537 ( 4.012 0.033 0.000) 4.012 14.622 ( -0.329 2.572 -0.000) 2.593 15.023 ( -1.030 9.244 -0.000) 9.302 ======================= Grid point 532 (169/196) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 584 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -0.672 5.290 -0.000) 5.332 1.590 ( -1.675 3.515 -0.000) 3.893 1.676 ( 0.482 -0.910 0.000) 1.030 1.828 ( -7.572 -4.358 -0.000) 8.736 2.699 ( 9.411 -8.246 0.000) 12.513 6.027 ( -7.333 6.774 -0.000) 9.983 6.611 ( 3.875 -0.835 0.000) 3.964 14.659 ( -1.007 2.404 -0.000) 2.606 15.155 ( -3.185 8.150 -0.000) 8.750 ======================= Grid point 533 (170/196) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( -3.367 3.367 -0.000) 4.762 1.580 ( -0.382 0.382 -0.000) 0.540 1.666 ( 1.662 -1.662 0.000) 2.350 1.729 ( -3.687 3.687 -0.000) 5.215 2.711 ( 8.923 -8.923 0.000) 12.619 6.020 ( -7.086 7.086 -0.000) 10.022 6.642 ( 2.321 -2.321 0.000) 3.282 14.673 ( -1.808 1.808 -0.000) 2.557 15.205 ( -5.868 5.868 -0.000) 8.298 ======================= Grid point 555 (171/196) ======================= q-point: (-0.60 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 0.000 3.380 -4.014) 5.248 1.584 ( 0.000 -0.993 -1.700) 1.969 1.791 ( -0.000 5.796 5.622) 8.075 2.131 ( -0.000 -8.162 5.502) 9.843 2.429 ( -0.000 -8.269 2.822) 8.737 6.194 ( 0.000 5.339 -2.379) 5.846 6.441 ( 0.000 -0.116 -4.462) 4.464 14.631 ( 0.000 1.518 -3.999) 4.278 15.307 ( -0.000 10.881 7.474) 13.201 ======================= Grid point 556 (172/196) ======================= q-point: (-0.60 -0.26 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 1.014 1.695 -6.319) 6.620 1.514 ( -2.115 -3.570 -5.277) 6.712 1.862 ( -1.615 1.360 10.314) 10.528 1.945 ( -3.230 -2.251 6.601) 7.685 2.375 ( 7.454 -7.354 1.295) 10.551 6.234 ( -4.580 4.564 -2.757) 7.029 6.478 ( 3.278 -0.648 -4.344) 5.481 14.648 ( -0.368 0.760 -6.241) 6.297 15.494 ( -2.879 10.326 10.201) 14.798 ======================= Grid point 557 (173/196) ======================= q-point: (-0.60 -0.26 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 1.054 -1.054 -9.582) 9.698 1.432 ( -0.217 0.217 -4.543) 4.554 1.821 ( 0.379 -0.379 11.799) 11.811 1.931 ( -2.216 2.216 7.315) 7.959 2.380 ( 7.464 -7.464 0.928) 10.596 6.230 ( -4.684 4.684 -2.761) 7.176 6.507 ( 2.094 -2.094 -4.400) 5.304 14.651 ( -0.491 0.491 -7.330) 7.362 15.570 ( -7.034 7.034 11.635) 15.308 ======================= Grid point 581 (174/196) ======================= q-point: (-0.44 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 0.000 -1.624 -9.522) 9.659 1.294 ( 0.000 -6.751 -8.413) 10.786 2.077 ( 0.000 3.647 1.300) 3.872 2.107 ( -0.000 -2.746 12.020) 12.330 2.274 ( -0.000 -4.873 7.551) 8.986 6.252 ( 0.000 2.346 -6.886) 7.275 6.309 ( 0.000 -0.402 -7.542) 7.553 14.494 ( 0.000 -1.564 -6.054) 6.252 16.026 ( -0.000 12.468 14.824) 19.370 ======================= Grid point 582 (175/196) ======================= q-point: (-0.44 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 1.016 -1.016 -10.307) 10.407 1.219 ( 3.494 -3.494 -9.151) 10.400 2.062 ( 0.295 -0.295 13.122) 13.129 2.106 ( 0.519 -0.519 6.656) 6.696 2.254 ( 1.287 -1.287 1.139) 2.148 6.261 ( -1.937 1.937 -6.978) 7.496 6.319 ( 1.035 -1.035 -7.886) 8.021 14.478 ( 0.823 -0.823 -6.256) 6.363 16.154 ( -6.672 6.672 16.612) 19.105 ======================= Grid point 607 (176/196) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 0.000 -0.000 -10.832) 10.832 0.917 ( 0.000 -0.000 -10.832) 10.832 2.036 ( 0.000 -0.000 -18.706) 18.706 2.324 ( -0.000 0.000 13.465) 13.465 2.324 ( -0.000 0.000 13.465) 13.465 6.113 ( 0.000 -0.000 -10.553) 10.553 6.113 ( 0.000 -0.000 -10.553) 10.553 14.413 ( -0.000 0.000 1.092) 1.092 16.628 ( -0.000 0.000 14.635) 14.635 ======================= Grid point 620 (177/196) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.000 5.754 0.000) 5.754 1.505 ( 0.000 7.699 0.000) 7.699 1.657 ( 0.000 2.525 0.000) 2.525 2.259 ( -0.000 -9.605 -0.000) 9.605 2.563 ( -0.000 -7.547 -0.000) 7.547 6.097 ( 0.000 6.624 0.000) 6.624 6.491 ( 0.000 0.019 0.000) 0.019 14.625 ( 0.000 2.685 0.000) 2.685 15.034 ( 0.000 9.585 0.000) 9.585 ======================= Grid point 621 (178/196) ======================= q-point: ( 0.29 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 0.460 4.889 -0.000) 4.910 1.619 ( -1.122 4.550 -0.000) 4.686 1.675 ( -0.197 -0.491 0.000) 0.529 1.979 ( -7.503 -7.568 0.000) 10.657 2.520 ( 8.477 -7.947 0.000) 11.619 6.156 ( -5.584 5.991 -0.000) 8.190 6.533 ( 3.843 -0.401 0.000) 3.864 14.674 ( -0.564 2.751 -0.000) 2.808 15.204 ( -1.713 9.137 -0.000) 9.296 ======================= Grid point 622 (179/196) ======================= q-point: ( 0.29 0.71 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( -0.565 3.821 -0.000) 3.862 1.608 ( -2.420 -1.040 -0.000) 2.634 1.644 ( 0.434 -2.226 0.000) 2.267 1.801 ( -3.497 0.986 -0.000) 3.633 2.535 ( 8.999 -8.453 0.000) 12.347 6.151 ( -6.309 5.989 -0.000) 8.699 6.588 ( 3.205 -1.556 0.000) 3.563 14.705 ( -1.444 2.293 -0.000) 2.709 15.306 ( -4.403 7.210 -0.000) 8.449 ======================= Grid point 646 (180/196) ======================= q-point: (-0.55 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 0.000 1.655 -6.409) 6.619 1.536 ( 0.000 -3.642 -5.113) 6.277 1.880 ( -0.000 2.842 9.931) 10.330 1.985 ( -0.000 -6.668 7.897) 10.336 2.290 ( -0.000 -5.355 0.478) 5.377 6.288 ( 0.000 4.270 -3.096) 5.274 6.436 ( 0.000 -0.401 -4.198) 4.217 14.652 ( 0.000 0.681 -6.554) 6.589 15.522 ( -0.000 10.895 10.608) 15.207 ======================= Grid point 647 (181/196) ======================= q-point: (-0.55 -0.30 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 1008 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 0.919 -0.246 -9.087) 9.136 1.445 ( -0.766 -3.144 -6.860) 7.585 1.833 ( -1.602 -2.104 11.751) 12.045 1.937 ( 1.713 -1.207 10.280) 10.492 2.270 ( 3.501 -2.892 -0.160) 4.544 6.312 ( -3.679 3.485 -3.334) 6.066 6.462 ( 2.433 -0.945 -4.204) 4.948 14.657 ( -0.198 0.263 -8.805) 8.811 15.679 ( -3.923 8.349 13.639) 16.465 ======================= Grid point 672 (182/196) ======================= q-point: (-0.40 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 0.000 -1.315 -10.388) 10.470 1.180 ( 0.000 -4.504 -9.975) 10.945 2.068 ( -0.000 -1.262 12.776) 12.838 2.082 ( -0.000 -2.064 11.454) 11.638 2.251 ( 0.000 1.417 -3.110) 3.418 6.287 ( 0.000 1.212 -7.485) 7.583 6.302 ( 0.000 -0.274 -7.641) 7.645 14.469 ( 0.000 -0.933 -6.301) 6.370 16.221 ( -0.000 7.119 17.564) 18.952 ======================= Grid point 710 (183/196) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 0.000 4.697 0.000) 4.697 1.630 ( 0.000 4.986 0.000) 4.986 1.678 ( -0.000 -0.303 -0.000) 0.303 2.072 ( -0.000 -9.502 -0.000) 9.502 2.418 ( -0.000 -7.078 -0.000) 7.078 6.218 ( 0.000 5.769 0.000) 5.769 6.487 ( -0.000 -0.331 -0.000) 0.331 14.680 ( 0.000 2.875 0.000) 2.875 15.221 ( 0.000 9.480 0.000) 9.480 ======================= Grid point 711 (184/196) ======================= q-point: ( 0.33 0.67 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 0.761 3.741 -0.000) 3.818 1.646 ( -0.433 -2.288 0.000) 2.329 1.662 ( -2.686 -0.351 -0.000) 2.709 1.863 ( -2.730 -4.180 0.000) 4.992 2.375 ( 6.827 -6.582 0.000) 9.483 6.262 ( -4.889 4.920 -0.000) 6.936 6.522 ( 3.392 -0.751 0.000) 3.474 14.727 ( -0.808 2.630 -0.000) 2.751 15.373 ( -2.364 8.095 -0.000) 8.433 ======================= Grid point 713 (185/196) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -1.469 1.469 -0.000) 2.077 1.594 ( -0.305 0.305 -0.000) 0.431 1.602 ( 1.531 -1.531 0.000) 2.165 1.821 ( -0.227 0.227 -0.000) 0.322 2.381 ( 6.964 -6.964 0.000) 9.849 6.259 ( -5.036 5.036 -0.000) 7.122 6.551 ( 2.191 -2.191 0.000) 3.098 14.746 ( -1.833 1.833 -0.000) 2.592 15.431 ( -5.414 5.414 -0.000) 7.657 ======================= Grid point 737 (186/196) ======================= q-point: (-0.51 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 553 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.000 -0.057 -8.820) 8.820 1.454 ( 0.000 -4.408 -7.810) 8.969 1.878 ( -0.000 -4.201 10.225) 11.054 1.885 ( -0.000 -2.101 12.665) 12.838 2.239 ( 0.000 -0.041 -0.294) 0.297 6.359 ( 0.000 2.966 -3.595) 4.661 6.427 ( 0.000 -0.438 -4.063) 4.087 14.659 ( 0.000 0.173 -9.354) 9.356 15.718 ( -0.000 8.824 14.399) 16.888 ======================= Grid point 738 (187/196) ======================= q-point: (-0.51 -0.35 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 552 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 0.714 -0.714 -10.337) 10.386 1.398 ( 1.765 -1.765 -8.601) 8.956 1.809 ( 0.218 -0.218 11.874) 11.878 1.883 ( 3.489 -3.489 11.766) 12.759 2.253 ( -0.322 0.322 0.869) 0.981 6.370 ( -2.436 2.436 -3.707) 5.061 6.441 ( 1.198 -1.198 -4.095) 4.431 14.660 ( -0.051 0.051 -10.750) 10.750 15.808 ( -4.668 4.668 16.349) 17.631 ======================= Grid point 763 (188/196) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 0.000 -0.000 -10.639) 10.639 1.134 ( 0.000 -0.000 -10.639) 10.639 2.056 ( -0.000 0.000 12.971) 12.971 2.056 ( -0.000 0.000 12.971) 12.971 2.270 ( 0.000 -0.000 -4.784) 4.784 6.299 ( 0.000 -0.000 -7.683) 7.683 6.299 ( 0.000 -0.000 -7.683) 7.683 14.460 ( 0.000 -0.000 -6.328) 6.328 16.291 ( -0.000 0.000 18.600) 18.600 ======================= Grid point 804 (189/196) ======================= q-point: ( 0.37 0.62 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 0.000 3.602 0.000) 3.602 1.652 ( -0.000 -2.210 -0.000) 2.210 1.692 ( 0.000 1.171 0.000) 1.171 1.894 ( -0.000 -8.580 -0.000) 8.580 2.301 ( -0.000 -4.633 -0.000) 4.633 6.320 ( 0.000 4.583 0.000) 4.583 6.479 ( -0.000 -0.513 -0.000) 0.513 14.735 ( 0.000 2.751 0.000) 2.751 15.396 ( 0.000 8.404 0.000) 8.404 ======================= Grid point 806 (190/196) ======================= q-point: ( 0.37 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 0.865 2.491 -0.000) 2.637 1.595 ( -0.399 -2.741 0.000) 2.770 1.627 ( -2.899 -2.248 -0.000) 3.669 1.796 ( 2.733 -3.546 0.000) 4.478 2.277 ( 3.561 -3.370 0.000) 4.903 6.346 ( -3.899 3.723 -0.000) 5.391 6.505 ( 2.536 -1.011 0.000) 2.730 14.774 ( -1.026 2.105 -0.000) 2.342 15.512 ( -2.908 6.085 -0.000) 6.744 ======================= Grid point 832 (191/196) ======================= q-point: (-0.47 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 546 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 0.000 -0.716 -10.226) 10.251 1.379 ( 0.000 -3.026 -9.805) 10.261 1.821 ( -0.000 -1.763 11.535) 11.669 1.832 ( -0.000 -2.548 12.193) 12.456 2.259 ( -0.000 1.299 1.755) 2.184 6.403 ( 0.000 1.517 -3.887) 4.173 6.420 ( 0.000 -0.275 -4.002) 4.011 14.660 ( 0.000 -0.006 -11.469) 11.469 15.854 ( -0.000 4.937 17.367) 18.055 ======================= Grid point 896 (192/196) ======================= q-point: ( 0.42 0.58 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 0.000 2.450 0.000) 2.450 1.601 ( -0.000 -2.777 -0.000) 2.777 1.679 ( -0.000 -2.140 -0.000) 2.140 1.744 ( -0.000 -6.648 -0.000) 6.648 2.243 ( -0.000 -1.433 -0.000) 1.433 6.395 ( 0.000 3.169 0.000) 3.169 6.469 ( -0.000 -0.494 -0.000) 0.494 14.784 ( 0.000 2.203 0.000) 2.203 15.541 ( 0.000 6.320 0.000) 6.320 ======================= Grid point 898 (193/196) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -0.349 0.349 -0.000) 0.494 1.553 ( 0.943 -0.943 0.000) 1.334 1.603 ( -0.150 0.150 -0.000) 0.212 1.715 ( 4.512 -4.512 0.000) 6.382 2.239 ( 0.842 -0.842 0.000) 1.190 6.407 ( -2.578 2.578 -0.000) 3.646 6.483 ( 1.256 -1.256 0.000) 1.776 14.806 ( -1.180 1.180 -0.000) 1.668 15.605 ( -3.271 3.271 -0.000) 4.626 ======================= Grid point 925 (194/196) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 0.000 -0.000 -10.567) 10.567 1.347 ( 0.000 -0.000 -10.567) 10.567 1.805 ( -0.000 0.000 11.833) 11.833 1.805 ( -0.000 0.000 11.833) 11.833 2.273 ( -0.000 0.000 2.715) 2.715 6.417 ( 0.000 -0.000 -3.984) 3.984 6.417 ( 0.000 -0.000 -3.984) 3.984 14.660 ( 0.000 -0.000 -12.250) 12.250 15.903 ( -0.000 0.000 18.479) 18.479 ======================= Grid point 992 (195/196) ======================= q-point: ( 0.46 0.54 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 0.000 1.242 0.000) 1.242 1.553 ( -0.000 -1.888 -0.000) 1.888 1.630 ( -0.000 -2.282 -0.000) 2.282 1.642 ( -0.000 -3.677 -0.000) 3.677 2.232 ( -0.000 -0.000 -0.000) 0.000 6.442 ( 0.000 1.617 0.000) 1.617 6.461 ( -0.000 -0.299 -0.000) 0.299 14.818 ( 0.000 1.235 0.000) 1.235 15.637 ( 0.000 3.398 0.000) 3.398 ======================= Grid point 1086 (196/196) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.68e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 0.000 -0.000 -0.000) 0.000 1.534 ( 0.000 -0.000 -0.000) 0.000 1.606 ( -0.000 0.000 0.000) 0.000 1.606 ( -0.000 0.000 0.000) 0.000 2.233 ( 0.000 -0.000 -0.000) 0.000 6.458 ( 0.000 -0.000 -0.000) 0.000 6.458 ( 0.000 -0.000 -0.000) 0.000 14.830 ( -0.000 0.000 0.000) 0.000 15.670 ( 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 3/18144 10.0 19.108 19.108 21.785 -0.000 -0.000 0.000 3/18144 20.0 6.148 6.148 9.984 -0.000 -0.000 0.000 3/18144 30.0 3.581 3.581 6.811 -0.000 -0.000 0.000 3/18144 40.0 2.574 2.574 5.565 -0.000 -0.000 0.000 3/18144 50.0 2.081 2.081 5.287 -0.000 -0.000 0.000 3/18144 60.0 1.809 1.809 5.479 -0.000 -0.000 0.000 3/18144 70.0 1.645 1.645 5.837 -0.000 -0.000 0.000 3/18144 80.0 1.538 1.538 6.209 -0.000 -0.000 0.000 3/18144 90.0 1.465 1.465 6.542 -0.000 -0.000 0.000 3/18144 100.0 1.414 1.414 6.825 -0.000 -0.000 0.000 3/18144 110.0 1.380 1.380 7.061 -0.000 -0.000 0.000 3/18144 120.0 1.358 1.358 7.258 -0.000 -0.000 0.000 3/18144 130.0 1.343 1.343 7.421 -0.000 -0.000 0.000 3/18144 140.0 1.334 1.334 7.552 -0.000 -0.000 0.000 3/18144 150.0 1.327 1.327 7.656 -0.000 -0.000 0.000 3/18144 160.0 1.322 1.322 7.734 -0.000 -0.000 0.000 3/18144 170.0 1.318 1.318 7.789 -0.000 -0.000 0.000 3/18144 180.0 1.313 1.313 7.824 -0.000 -0.000 0.000 3/18144 190.0 1.307 1.307 7.839 -0.000 -0.000 0.000 3/18144 200.0 1.301 1.301 7.837 -0.000 -0.000 0.000 3/18144 210.0 1.293 1.293 7.821 -0.000 -0.000 0.000 3/18144 220.0 1.284 1.284 7.792 -0.000 -0.000 0.000 3/18144 230.0 1.273 1.273 7.752 -0.000 -0.000 0.000 3/18144 240.0 1.262 1.262 7.702 -0.000 -0.000 0.000 3/18144 250.0 1.250 1.250 7.645 -0.000 -0.000 0.000 3/18144 260.0 1.237 1.237 7.580 -0.000 -0.000 0.000 3/18144 270.0 1.224 1.224 7.511 -0.000 -0.000 0.000 3/18144 280.0 1.209 1.209 7.436 -0.000 -0.000 0.000 3/18144 290.0 1.195 1.195 7.359 -0.000 -0.000 0.000 3/18144 300.0 1.180 1.180 7.278 -0.000 -0.000 0.000 3/18144 310.0 1.165 1.165 7.196 -0.000 -0.000 0.000 3/18144 320.0 1.149 1.149 7.112 -0.000 -0.000 0.000 3/18144 330.0 1.134 1.134 7.027 -0.000 -0.000 0.000 3/18144 340.0 1.119 1.119 6.941 -0.000 -0.000 0.000 3/18144 350.0 1.103 1.103 6.855 -0.000 -0.000 0.000 3/18144 360.0 1.088 1.088 6.770 -0.000 -0.000 0.000 3/18144 370.0 1.073 1.073 6.684 -0.000 -0.000 0.000 3/18144 380.0 1.058 1.058 6.599 -0.000 -0.000 0.000 3/18144 390.0 1.043 1.043 6.515 -0.000 -0.000 0.000 3/18144 400.0 1.028 1.028 6.432 -0.000 -0.000 0.000 3/18144 410.0 1.013 1.013 6.350 -0.000 -0.000 0.000 3/18144 420.0 0.999 0.999 6.269 -0.000 -0.000 0.000 3/18144 430.0 0.985 0.985 6.189 -0.000 -0.000 0.000 3/18144 440.0 0.971 0.971 6.110 -0.000 -0.000 0.000 3/18144 450.0 0.958 0.958 6.033 -0.000 -0.000 0.000 3/18144 460.0 0.944 0.944 5.957 -0.000 -0.000 0.000 3/18144 470.0 0.931 0.931 5.882 -0.000 -0.000 0.000 3/18144 480.0 0.918 0.918 5.809 -0.000 -0.000 0.000 3/18144 490.0 0.906 0.906 5.737 -0.000 -0.000 0.000 3/18144 500.0 0.894 0.894 5.666 -0.000 -0.000 0.000 3/18144 510.0 0.881 0.881 5.597 -0.000 -0.000 0.000 3/18144 520.0 0.870 0.870 5.529 -0.000 -0.000 0.000 3/18144 530.0 0.858 0.858 5.462 -0.000 -0.000 0.000 3/18144 540.0 0.847 0.847 5.397 -0.000 -0.000 0.000 3/18144 550.0 0.836 0.836 5.333 -0.000 -0.000 0.000 3/18144 560.0 0.825 0.825 5.270 -0.000 -0.000 0.000 3/18144 570.0 0.814 0.814 5.209 -0.000 -0.000 0.000 3/18144 580.0 0.804 0.804 5.149 -0.000 -0.000 0.000 3/18144 590.0 0.794 0.794 5.090 -0.000 -0.000 0.000 3/18144 600.0 0.784 0.784 5.032 -0.000 -0.000 0.000 3/18144 610.0 0.774 0.774 4.976 -0.000 -0.000 0.000 3/18144 620.0 0.765 0.765 4.920 -0.000 -0.000 0.000 3/18144 630.0 0.755 0.755 4.866 -0.000 -0.000 0.000 3/18144 640.0 0.746 0.746 4.813 -0.000 -0.000 0.000 3/18144 650.0 0.737 0.737 4.761 -0.000 -0.000 0.000 3/18144 660.0 0.729 0.729 4.710 -0.000 -0.000 0.000 3/18144 670.0 0.720 0.720 4.660 -0.000 -0.000 0.000 3/18144 680.0 0.712 0.712 4.611 -0.000 -0.000 0.000 3/18144 690.0 0.704 0.704 4.563 -0.000 -0.000 0.000 3/18144 700.0 0.696 0.696 4.515 -0.000 -0.000 0.000 3/18144 710.0 0.688 0.688 4.469 -0.000 -0.000 0.000 3/18144 720.0 0.680 0.680 4.424 -0.000 -0.000 0.000 3/18144 730.0 0.673 0.673 4.379 -0.000 -0.000 0.000 3/18144 740.0 0.665 0.665 4.336 -0.000 -0.000 0.000 3/18144 750.0 0.658 0.658 4.293 -0.000 -0.000 0.000 3/18144 760.0 0.651 0.651 4.251 -0.000 -0.000 0.000 3/18144 770.0 0.644 0.644 4.210 -0.000 -0.000 0.000 3/18144 780.0 0.637 0.637 4.170 -0.000 -0.000 0.000 3/18144 790.0 0.630 0.630 4.130 -0.000 -0.000 0.000 3/18144 800.0 0.624 0.624 4.091 -0.000 -0.000 0.000 3/18144 810.0 0.617 0.617 4.053 -0.000 -0.000 0.000 3/18144 820.0 0.611 0.611 4.016 -0.000 -0.000 0.000 3/18144 830.0 0.605 0.605 3.979 -0.000 -0.000 0.000 3/18144 840.0 0.599 0.599 3.943 -0.000 -0.000 0.000 3/18144 850.0 0.593 0.593 3.907 -0.000 -0.000 0.000 3/18144 860.0 0.587 0.587 3.872 -0.000 -0.000 0.000 3/18144 870.0 0.581 0.581 3.838 -0.000 -0.000 0.000 3/18144 880.0 0.576 0.576 3.804 -0.000 -0.000 0.000 3/18144 890.0 0.570 0.570 3.771 -0.000 -0.000 0.000 3/18144 900.0 0.565 0.565 3.739 -0.000 -0.000 0.000 3/18144 910.0 0.560 0.560 3.707 -0.000 -0.000 0.000 3/18144 920.0 0.554 0.554 3.676 -0.000 -0.000 0.000 3/18144 930.0 0.549 0.549 3.645 -0.000 -0.000 0.000 3/18144 940.0 0.544 0.544 3.614 -0.000 -0.000 0.000 3/18144 950.0 0.539 0.539 3.585 -0.000 -0.000 0.000 3/18144 960.0 0.534 0.534 3.555 -0.000 -0.000 0.000 3/18144 970.0 0.530 0.530 3.526 -0.000 -0.000 0.000 3/18144 980.0 0.525 0.525 3.498 -0.000 -0.000 0.000 3/18144 990.0 0.520 0.520 3.470 -0.000 -0.000 0.000 3/18144 1000.0 0.516 0.516 3.443 -0.000 -0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m112168.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|