----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:47:04]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.688017080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.688017080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.719253580000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 *3 S 0.00000000000000 0.50000000000000 0.64215359198297 32.065 4 S 0.50000000000000 0.00000000000000 0.35784640801703 32.065 *5 Er 0.50000000000000 0.00000000000000 0.77340211194383 167.259 6 Er 0.00000000000000 0.50000000000000 0.22659788805617 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.688017080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.688017080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.719253580000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 2 *3 S 0.00000000000000 0.50000000000000 0.64215359198297 32.065 > 3 4 S 0.50000000000000 0.00000000000000 0.35784640801703 32.065 > 4 *5 Er 0.50000000000000 0.00000000000000 0.77340211194383 167.259 > 5 6 Er 0.00000000000000 0.50000000000000 0.22659788805617 167.259 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.064051240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.064051240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.438507160000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 2 20 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 2 21 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 2 22 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 2 23 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 2 24 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 2 25 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 2 26 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 2 27 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 2 28 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 2 29 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 2 30 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 2 31 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 2 32 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 2 33 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 2 34 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 2 35 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 2 36 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 2 *37 S 0.00000000000000 0.16666666666667 0.32107679599149 32.065 > 3 38 S 0.33333333333333 0.16666666666667 0.32107679599149 32.065 > 3 39 S 0.66666666666667 0.16666666666667 0.32107679599149 32.065 > 3 40 S 0.00000000000000 0.50000000000000 0.32107679599149 32.065 > 3 41 S 0.33333333333333 0.50000000000000 0.32107679599149 32.065 > 3 42 S 0.66666666666667 0.50000000000000 0.32107679599149 32.065 > 3 43 S 0.00000000000000 0.83333333333333 0.32107679599149 32.065 > 3 44 S 0.33333333333333 0.83333333333333 0.32107679599149 32.065 > 3 45 S 0.66666666666667 0.83333333333333 0.32107679599149 32.065 > 3 46 S 0.00000000000000 0.16666666666667 0.82107679599149 32.065 > 3 47 S 0.33333333333333 0.16666666666667 0.82107679599149 32.065 > 3 48 S 0.66666666666667 0.16666666666667 0.82107679599149 32.065 > 3 49 S 0.00000000000000 0.50000000000000 0.82107679599149 32.065 > 3 50 S 0.33333333333333 0.50000000000000 0.82107679599149 32.065 > 3 51 S 0.66666666666667 0.50000000000000 0.82107679599149 32.065 > 3 52 S 0.00000000000000 0.83333333333333 0.82107679599149 32.065 > 3 53 S 0.33333333333333 0.83333333333333 0.82107679599149 32.065 > 3 54 S 0.66666666666667 0.83333333333333 0.82107679599149 32.065 > 3 55 S 0.16666666666667 0.00000000000000 0.17892320400851 32.065 > 4 56 S 0.50000000000000 0.00000000000000 0.17892320400851 32.065 > 4 57 S 0.83333333333333 0.00000000000000 0.17892320400851 32.065 > 4 58 S 0.16666666666667 0.33333333333333 0.17892320400851 32.065 > 4 59 S 0.50000000000000 0.33333333333333 0.17892320400851 32.065 > 4 60 S 0.83333333333333 0.33333333333333 0.17892320400851 32.065 > 4 61 S 0.16666666666667 0.66666666666667 0.17892320400851 32.065 > 4 62 S 0.50000000000000 0.66666666666667 0.17892320400851 32.065 > 4 63 S 0.83333333333333 0.66666666666667 0.17892320400851 32.065 > 4 64 S 0.16666666666667 0.00000000000000 0.67892320400851 32.065 > 4 65 S 0.50000000000000 0.00000000000000 0.67892320400851 32.065 > 4 66 S 0.83333333333333 0.00000000000000 0.67892320400851 32.065 > 4 67 S 0.16666666666667 0.33333333333333 0.67892320400851 32.065 > 4 68 S 0.50000000000000 0.33333333333333 0.67892320400851 32.065 > 4 69 S 0.83333333333333 0.33333333333333 0.67892320400851 32.065 > 4 70 S 0.16666666666667 0.66666666666667 0.67892320400851 32.065 > 4 71 S 0.50000000000000 0.66666666666667 0.67892320400851 32.065 > 4 72 S 0.83333333333333 0.66666666666667 0.67892320400851 32.065 > 4 *73 Er 0.16666666666667 0.00000000000000 0.38670105597192 167.259 > 5 74 Er 0.50000000000000 0.00000000000000 0.38670105597192 167.259 > 5 75 Er 0.83333333333333 0.00000000000000 0.38670105597192 167.259 > 5 76 Er 0.16666666666667 0.33333333333333 0.38670105597192 167.259 > 5 77 Er 0.50000000000000 0.33333333333333 0.38670105597192 167.259 > 5 78 Er 0.83333333333333 0.33333333333333 0.38670105597192 167.259 > 5 79 Er 0.16666666666667 0.66666666666667 0.38670105597192 167.259 > 5 80 Er 0.50000000000000 0.66666666666667 0.38670105597192 167.259 > 5 81 Er 0.83333333333333 0.66666666666667 0.38670105597192 167.259 > 5 82 Er 0.16666666666667 0.00000000000000 0.88670105597192 167.259 > 5 83 Er 0.50000000000000 0.00000000000000 0.88670105597192 167.259 > 5 84 Er 0.83333333333333 0.00000000000000 0.88670105597192 167.259 > 5 85 Er 0.16666666666667 0.33333333333333 0.88670105597192 167.259 > 5 86 Er 0.50000000000000 0.33333333333333 0.88670105597192 167.259 > 5 87 Er 0.83333333333333 0.33333333333333 0.88670105597192 167.259 > 5 88 Er 0.16666666666667 0.66666666666667 0.88670105597192 167.259 > 5 89 Er 0.50000000000000 0.66666666666667 0.88670105597192 167.259 > 5 90 Er 0.83333333333333 0.66666666666667 0.88670105597192 167.259 > 5 91 Er 0.00000000000000 0.16666666666667 0.11329894402808 167.259 > 6 92 Er 0.33333333333333 0.16666666666667 0.11329894402808 167.259 > 6 93 Er 0.66666666666667 0.16666666666667 0.11329894402808 167.259 > 6 94 Er 0.00000000000000 0.50000000000000 0.11329894402808 167.259 > 6 95 Er 0.33333333333333 0.50000000000000 0.11329894402808 167.259 > 6 96 Er 0.66666666666667 0.50000000000000 0.11329894402808 167.259 > 6 97 Er 0.00000000000000 0.83333333333333 0.11329894402808 167.259 > 6 98 Er 0.33333333333333 0.83333333333333 0.11329894402808 167.259 > 6 99 Er 0.66666666666667 0.83333333333333 0.11329894402808 167.259 > 6 100 Er 0.00000000000000 0.16666666666667 0.61329894402808 167.259 > 6 101 Er 0.33333333333333 0.16666666666667 0.61329894402808 167.259 > 6 102 Er 0.66666666666667 0.16666666666667 0.61329894402808 167.259 > 6 103 Er 0.00000000000000 0.50000000000000 0.61329894402808 167.259 > 6 104 Er 0.33333333333333 0.50000000000000 0.61329894402808 167.259 > 6 105 Er 0.66666666666667 0.50000000000000 0.61329894402808 167.259 > 6 106 Er 0.00000000000000 0.83333333333333 0.61329894402808 167.259 > 6 107 Er 0.33333333333333 0.83333333333333 0.61329894402808 167.259 > 6 108 Er 0.66666666666667 0.83333333333333 0.61329894402808 167.259 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9103966 0.0000000 0.0000000 0.0000000 6.9103966 0.0000000 0.0000000 0.0000000 4.9123441 -------------------------- Born effective charges -------------------------- 1 F -1.3427330 0.0000000 0.0000000 0.0000000 -1.3427330 0.0000000 0.0000000 0.0000000 -2.3636148 2 F -1.3427330 0.0000000 0.0000000 0.0000000 -1.3427330 0.0000000 0.0000000 0.0000000 -2.3636148 3 S -2.6924147 0.0000000 0.0000000 0.0000000 -2.6924147 0.0000000 0.0000000 0.0000000 -1.3314849 4 S -2.6924147 0.0000000 0.0000000 0.0000000 -2.6924147 0.0000000 0.0000000 0.0000000 -1.3314849 5 Er 4.0351476 0.0000000 0.0000000 0.0000000 4.0351476 0.0000000 0.0000000 0.0000000 3.6950997 6 Er 4.0351476 0.0000000 0.0000000 0.0000000 4.0351476 0.0000000 0.0000000 0.0000000 3.6950997 ---------------------------------------------------------------------------- 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: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 256 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.202 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.208 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 256 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:47:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:47:08]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.688017080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.688017080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.719253580000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 3 S 0.00000000000000 0.50000000000000 0.64215359198297 32.065 4 S 0.50000000000000 0.00000000000000 0.35784640801703 32.065 5 Er 0.50000000000000 0.00000000000000 0.77340211194383 167.259 6 Er 0.00000000000000 0.50000000000000 0.22659788805617 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.064051240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.064051240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.438507160000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 19 20 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 19 21 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 19 22 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 19 23 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 19 24 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 19 25 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 19 26 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 19 27 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 19 29 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 19 30 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 19 31 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 19 32 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 19 33 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 19 34 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 19 35 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 19 36 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 19 37 S 0.00000000000000 0.16666666666667 0.32107679599149 32.065 > 37 38 S 0.33333333333333 0.16666666666667 0.32107679599149 32.065 > 37 39 S 0.66666666666667 0.16666666666667 0.32107679599149 32.065 > 37 40 S 0.00000000000000 0.50000000000000 0.32107679599149 32.065 > 37 41 S 0.33333333333333 0.50000000000000 0.32107679599149 32.065 > 37 42 S 0.66666666666667 0.50000000000000 0.32107679599149 32.065 > 37 43 S 0.00000000000000 0.83333333333333 0.32107679599149 32.065 > 37 44 S 0.33333333333333 0.83333333333333 0.32107679599149 32.065 > 37 45 S 0.66666666666667 0.83333333333333 0.32107679599149 32.065 > 37 46 S 0.00000000000000 0.16666666666667 0.82107679599149 32.065 > 37 47 S 0.33333333333333 0.16666666666667 0.82107679599149 32.065 > 37 48 S 0.66666666666667 0.16666666666667 0.82107679599149 32.065 > 37 49 S 0.00000000000000 0.50000000000000 0.82107679599149 32.065 > 37 50 S 0.33333333333333 0.50000000000000 0.82107679599149 32.065 > 37 51 S 0.66666666666667 0.50000000000000 0.82107679599149 32.065 > 37 52 S 0.00000000000000 0.83333333333333 0.82107679599149 32.065 > 37 53 S 0.33333333333333 0.83333333333333 0.82107679599149 32.065 > 37 54 S 0.66666666666667 0.83333333333333 0.82107679599149 32.065 > 37 55 S 0.16666666666667 0.00000000000000 0.17892320400851 32.065 > 55 56 S 0.50000000000000 0.00000000000000 0.17892320400851 32.065 > 55 57 S 0.83333333333333 0.00000000000000 0.17892320400851 32.065 > 55 58 S 0.16666666666667 0.33333333333333 0.17892320400851 32.065 > 55 59 S 0.50000000000000 0.33333333333333 0.17892320400851 32.065 > 55 60 S 0.83333333333333 0.33333333333333 0.17892320400851 32.065 > 55 61 S 0.16666666666667 0.66666666666667 0.17892320400851 32.065 > 55 62 S 0.50000000000000 0.66666666666667 0.17892320400851 32.065 > 55 63 S 0.83333333333333 0.66666666666667 0.17892320400851 32.065 > 55 64 S 0.16666666666667 0.00000000000000 0.67892320400851 32.065 > 55 65 S 0.50000000000000 0.00000000000000 0.67892320400851 32.065 > 55 66 S 0.83333333333333 0.00000000000000 0.67892320400851 32.065 > 55 67 S 0.16666666666667 0.33333333333333 0.67892320400851 32.065 > 55 68 S 0.50000000000000 0.33333333333333 0.67892320400851 32.065 > 55 69 S 0.83333333333333 0.33333333333333 0.67892320400851 32.065 > 55 70 S 0.16666666666667 0.66666666666667 0.67892320400851 32.065 > 55 71 S 0.50000000000000 0.66666666666667 0.67892320400851 32.065 > 55 72 S 0.83333333333333 0.66666666666667 0.67892320400851 32.065 > 55 73 Er 0.16666666666667 0.00000000000000 0.38670105597192 167.259 > 73 74 Er 0.50000000000000 0.00000000000000 0.38670105597192 167.259 > 73 75 Er 0.83333333333333 0.00000000000000 0.38670105597192 167.259 > 73 76 Er 0.16666666666667 0.33333333333333 0.38670105597192 167.259 > 73 77 Er 0.50000000000000 0.33333333333333 0.38670105597192 167.259 > 73 78 Er 0.83333333333333 0.33333333333333 0.38670105597192 167.259 > 73 79 Er 0.16666666666667 0.66666666666667 0.38670105597192 167.259 > 73 80 Er 0.50000000000000 0.66666666666667 0.38670105597192 167.259 > 73 81 Er 0.83333333333333 0.66666666666667 0.38670105597192 167.259 > 73 82 Er 0.16666666666667 0.00000000000000 0.88670105597192 167.259 > 73 83 Er 0.50000000000000 0.00000000000000 0.88670105597192 167.259 > 73 84 Er 0.83333333333333 0.00000000000000 0.88670105597192 167.259 > 73 85 Er 0.16666666666667 0.33333333333333 0.88670105597192 167.259 > 73 86 Er 0.50000000000000 0.33333333333333 0.88670105597192 167.259 > 73 87 Er 0.83333333333333 0.33333333333333 0.88670105597192 167.259 > 73 88 Er 0.16666666666667 0.66666666666667 0.88670105597192 167.259 > 73 89 Er 0.50000000000000 0.66666666666667 0.88670105597192 167.259 > 73 90 Er 0.83333333333333 0.66666666666667 0.88670105597192 167.259 > 73 91 Er 0.00000000000000 0.16666666666667 0.11329894402808 167.259 > 91 92 Er 0.33333333333333 0.16666666666667 0.11329894402808 167.259 > 91 93 Er 0.66666666666667 0.16666666666667 0.11329894402808 167.259 > 91 94 Er 0.00000000000000 0.50000000000000 0.11329894402808 167.259 > 91 95 Er 0.33333333333333 0.50000000000000 0.11329894402808 167.259 > 91 96 Er 0.66666666666667 0.50000000000000 0.11329894402808 167.259 > 91 97 Er 0.00000000000000 0.83333333333333 0.11329894402808 167.259 > 91 98 Er 0.33333333333333 0.83333333333333 0.11329894402808 167.259 > 91 99 Er 0.66666666666667 0.83333333333333 0.11329894402808 167.259 > 91 100 Er 0.00000000000000 0.16666666666667 0.61329894402808 167.259 > 91 101 Er 0.33333333333333 0.16666666666667 0.61329894402808 167.259 > 91 102 Er 0.66666666666667 0.16666666666667 0.61329894402808 167.259 > 91 103 Er 0.00000000000000 0.50000000000000 0.61329894402808 167.259 > 91 104 Er 0.33333333333333 0.50000000000000 0.61329894402808 167.259 > 91 105 Er 0.66666666666667 0.50000000000000 0.61329894402808 167.259 > 91 106 Er 0.00000000000000 0.83333333333333 0.61329894402808 167.259 > 91 107 Er 0.33333333333333 0.83333333333333 0.61329894402808 167.259 > 91 108 Er 0.66666666666667 0.83333333333333 0.61329894402808 167.259 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9103966 0.0000000 0.0000000 0.0000000 6.9103966 0.0000000 0.0000000 0.0000000 4.9123441 -------------------------- Born effective charges -------------------------- 1 F -1.3427330 0.0000000 0.0000000 0.0000000 -1.3427330 0.0000000 0.0000000 0.0000000 -2.3636148 2 F -1.3427330 0.0000000 0.0000000 0.0000000 -1.3427330 0.0000000 0.0000000 0.0000000 -2.3636148 3 S -2.6924147 0.0000000 0.0000000 0.0000000 -2.6924147 0.0000000 0.0000000 0.0000000 -1.3314849 4 S -2.6924147 0.0000000 0.0000000 0.0000000 -2.6924147 0.0000000 0.0000000 0.0000000 -1.3314849 5 Er 4.0351476 0.0000000 0.0000000 0.0000000 4.0351476 0.0000000 0.0000000 0.0000000 3.6950997 6 Er 4.0351476 0.0000000 0.0000000 0.0000000 4.0351476 0.0000000 0.0000000 0.0000000 3.6950997 ---------------------------------------------------------------------------- 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[ 37, 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 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:47:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:47:13]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.688017080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.688017080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.719253580000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 3 S 0.00000000000000 0.50000000000000 0.64215359198297 32.065 4 S 0.50000000000000 0.00000000000000 0.35784640801703 32.065 5 Er 0.50000000000000 0.00000000000000 0.77340211194383 167.259 6 Er 0.00000000000000 0.50000000000000 0.22659788805617 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.064051240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.064051240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.438507160000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 19 20 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 19 21 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 19 22 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 19 23 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 19 24 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 19 25 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 19 26 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 19 27 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 19 29 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 19 30 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 19 31 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 19 32 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 19 33 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 19 34 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 19 35 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 19 36 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 19 37 S 0.00000000000000 0.16666666666667 0.32107679599149 32.065 > 37 38 S 0.33333333333333 0.16666666666667 0.32107679599149 32.065 > 37 39 S 0.66666666666667 0.16666666666667 0.32107679599149 32.065 > 37 40 S 0.00000000000000 0.50000000000000 0.32107679599149 32.065 > 37 41 S 0.33333333333333 0.50000000000000 0.32107679599149 32.065 > 37 42 S 0.66666666666667 0.50000000000000 0.32107679599149 32.065 > 37 43 S 0.00000000000000 0.83333333333333 0.32107679599149 32.065 > 37 44 S 0.33333333333333 0.83333333333333 0.32107679599149 32.065 > 37 45 S 0.66666666666667 0.83333333333333 0.32107679599149 32.065 > 37 46 S 0.00000000000000 0.16666666666667 0.82107679599149 32.065 > 37 47 S 0.33333333333333 0.16666666666667 0.82107679599149 32.065 > 37 48 S 0.66666666666667 0.16666666666667 0.82107679599149 32.065 > 37 49 S 0.00000000000000 0.50000000000000 0.82107679599149 32.065 > 37 50 S 0.33333333333333 0.50000000000000 0.82107679599149 32.065 > 37 51 S 0.66666666666667 0.50000000000000 0.82107679599149 32.065 > 37 52 S 0.00000000000000 0.83333333333333 0.82107679599149 32.065 > 37 53 S 0.33333333333333 0.83333333333333 0.82107679599149 32.065 > 37 54 S 0.66666666666667 0.83333333333333 0.82107679599149 32.065 > 37 55 S 0.16666666666667 0.00000000000000 0.17892320400851 32.065 > 55 56 S 0.50000000000000 0.00000000000000 0.17892320400851 32.065 > 55 57 S 0.83333333333333 0.00000000000000 0.17892320400851 32.065 > 55 58 S 0.16666666666667 0.33333333333333 0.17892320400851 32.065 > 55 59 S 0.50000000000000 0.33333333333333 0.17892320400851 32.065 > 55 60 S 0.83333333333333 0.33333333333333 0.17892320400851 32.065 > 55 61 S 0.16666666666667 0.66666666666667 0.17892320400851 32.065 > 55 62 S 0.50000000000000 0.66666666666667 0.17892320400851 32.065 > 55 63 S 0.83333333333333 0.66666666666667 0.17892320400851 32.065 > 55 64 S 0.16666666666667 0.00000000000000 0.67892320400851 32.065 > 55 65 S 0.50000000000000 0.00000000000000 0.67892320400851 32.065 > 55 66 S 0.83333333333333 0.00000000000000 0.67892320400851 32.065 > 55 67 S 0.16666666666667 0.33333333333333 0.67892320400851 32.065 > 55 68 S 0.50000000000000 0.33333333333333 0.67892320400851 32.065 > 55 69 S 0.83333333333333 0.33333333333333 0.67892320400851 32.065 > 55 70 S 0.16666666666667 0.66666666666667 0.67892320400851 32.065 > 55 71 S 0.50000000000000 0.66666666666667 0.67892320400851 32.065 > 55 72 S 0.83333333333333 0.66666666666667 0.67892320400851 32.065 > 55 73 Er 0.16666666666667 0.00000000000000 0.38670105597192 167.259 > 73 74 Er 0.50000000000000 0.00000000000000 0.38670105597192 167.259 > 73 75 Er 0.83333333333333 0.00000000000000 0.38670105597192 167.259 > 73 76 Er 0.16666666666667 0.33333333333333 0.38670105597192 167.259 > 73 77 Er 0.50000000000000 0.33333333333333 0.38670105597192 167.259 > 73 78 Er 0.83333333333333 0.33333333333333 0.38670105597192 167.259 > 73 79 Er 0.16666666666667 0.66666666666667 0.38670105597192 167.259 > 73 80 Er 0.50000000000000 0.66666666666667 0.38670105597192 167.259 > 73 81 Er 0.83333333333333 0.66666666666667 0.38670105597192 167.259 > 73 82 Er 0.16666666666667 0.00000000000000 0.88670105597192 167.259 > 73 83 Er 0.50000000000000 0.00000000000000 0.88670105597192 167.259 > 73 84 Er 0.83333333333333 0.00000000000000 0.88670105597192 167.259 > 73 85 Er 0.16666666666667 0.33333333333333 0.88670105597192 167.259 > 73 86 Er 0.50000000000000 0.33333333333333 0.88670105597192 167.259 > 73 87 Er 0.83333333333333 0.33333333333333 0.88670105597192 167.259 > 73 88 Er 0.16666666666667 0.66666666666667 0.88670105597192 167.259 > 73 89 Er 0.50000000000000 0.66666666666667 0.88670105597192 167.259 > 73 90 Er 0.83333333333333 0.66666666666667 0.88670105597192 167.259 > 73 91 Er 0.00000000000000 0.16666666666667 0.11329894402808 167.259 > 91 92 Er 0.33333333333333 0.16666666666667 0.11329894402808 167.259 > 91 93 Er 0.66666666666667 0.16666666666667 0.11329894402808 167.259 > 91 94 Er 0.00000000000000 0.50000000000000 0.11329894402808 167.259 > 91 95 Er 0.33333333333333 0.50000000000000 0.11329894402808 167.259 > 91 96 Er 0.66666666666667 0.50000000000000 0.11329894402808 167.259 > 91 97 Er 0.00000000000000 0.83333333333333 0.11329894402808 167.259 > 91 98 Er 0.33333333333333 0.83333333333333 0.11329894402808 167.259 > 91 99 Er 0.66666666666667 0.83333333333333 0.11329894402808 167.259 > 91 100 Er 0.00000000000000 0.16666666666667 0.61329894402808 167.259 > 91 101 Er 0.33333333333333 0.16666666666667 0.61329894402808 167.259 > 91 102 Er 0.66666666666667 0.16666666666667 0.61329894402808 167.259 > 91 103 Er 0.00000000000000 0.50000000000000 0.61329894402808 167.259 > 91 104 Er 0.33333333333333 0.50000000000000 0.61329894402808 167.259 > 91 105 Er 0.66666666666667 0.50000000000000 0.61329894402808 167.259 > 91 106 Er 0.00000000000000 0.83333333333333 0.61329894402808 167.259 > 91 107 Er 0.33333333333333 0.83333333333333 0.61329894402808 167.259 > 91 108 Er 0.66666666666667 0.83333333333333 0.61329894402808 167.259 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.9103966 0.0000000 0.0000000 0.0000000 6.9103966 0.0000000 0.0000000 0.0000000 4.9123441 -------------------------- Born effective charges -------------------------- 1 F -1.3427330 0.0000000 0.0000000 0.0000000 -1.3427330 0.0000000 0.0000000 0.0000000 -2.3636148 2 F -1.3427330 0.0000000 0.0000000 0.0000000 -1.3427330 0.0000000 0.0000000 0.0000000 -2.3636148 3 S -2.6924147 0.0000000 0.0000000 0.0000000 -2.6924147 0.0000000 0.0000000 0.0000000 -1.3314849 4 S -2.6924147 0.0000000 0.0000000 0.0000000 -2.6924147 0.0000000 0.0000000 0.0000000 -1.3314849 5 Er 4.0351476 0.0000000 0.0000000 0.0000000 4.0351476 0.0000000 0.0000000 0.0000000 3.6950997 6 Er 4.0351476 0.0000000 0.0000000 0.0000000 4.0351476 0.0000000 0.0000000 0.0000000 3.6950997 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 14 14 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.92, Number of G-points: 305, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/144) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 -0.000) 0.000 2.595 ( -0.000 0.000 0.000) 0.000 4.847 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 -0.000 0.000) 0.000 6.289 ( -0.000 0.000 0.000) 0.000 6.720 ( -0.000 0.000 0.000) 0.000 6.720 ( -0.000 0.000 0.000) 0.000 8.072 ( 0.000 0.000 0.000) 0.000 8.072 ( -0.000 0.000 -0.000) 0.000 8.256 ( 0.000 0.000 0.000) 0.000 8.775 ( -0.000 0.000 0.000) 0.000 10.330 ( 0.000 -0.000 0.000) 0.000 10.330 ( 0.000 0.000 0.000) 0.000 11.082 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/144) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 26.924 0.000 0.000) 26.924 0.644 ( 32.638 0.000 0.000) 32.638 0.966 ( 49.296 0.000 0.000) 49.296 2.614 ( 1.882 0.000 0.000) 1.882 2.735 ( 13.784 0.000 0.000) 13.784 4.790 ( -5.716 0.000 0.000) 5.716 6.045 ( 6.196 0.000 0.000) 6.196 6.301 ( 1.292 0.000 0.000) 1.292 6.380 ( 4.085 0.000 0.000) 4.085 6.756 ( 3.849 0.000 0.000) 3.849 8.058 ( -1.392 0.000 0.000) 1.392 8.068 ( -0.396 0.000 0.000) 0.396 8.261 ( 0.313 0.000 0.000) 0.313 8.784 ( 1.179 0.000 0.000) 1.179 9.970 ( 0.296 0.000 0.000) 0.296 10.293 ( -3.845 0.000 0.000) 3.845 10.316 ( -1.459 0.000 0.000) 1.459 11.073 ( -0.989 0.000 0.000) 0.989 ======================= Grid point 2 (3/144) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 27.244 0.000 0.000) 27.244 1.253 ( 30.019 0.000 0.000) 30.019 1.898 ( 46.604 0.000 0.000) 46.604 2.666 ( 3.427 0.000 0.000) 3.427 3.090 ( 21.719 0.000 0.000) 21.719 4.635 ( -10.095 0.000 0.000) 10.095 6.209 ( 10.328 0.000 0.000) 10.328 6.343 ( 3.077 0.000 0.000) 3.077 6.490 ( 6.974 0.000 0.000) 6.974 6.875 ( 8.600 0.000 0.000) 8.600 8.017 ( -2.862 0.000 0.000) 2.862 8.057 ( -0.738 0.000 0.000) 0.738 8.253 ( -1.546 0.000 0.000) 1.546 8.834 ( 4.370 0.000 0.000) 4.370 9.979 ( 0.549 0.000 0.000) 0.549 10.182 ( -7.611 0.000 0.000) 7.611 10.274 ( -2.899 0.000 0.000) 2.899 11.043 ( -2.227 0.000 0.000) 2.227 ======================= Grid point 3 (4/144) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 25.927 0.000 0.000) 25.927 1.796 ( 25.800 0.000 0.000) 25.800 2.742 ( 4.312 0.000 0.000) 4.312 2.759 ( 41.966 0.000 0.000) 41.966 3.539 ( 23.807 0.000 0.000) 23.807 4.408 ( -13.076 0.000 0.000) 13.076 6.424 ( 5.358 0.000 0.000) 5.358 6.426 ( 11.618 0.000 0.000) 11.618 6.642 ( 8.544 0.000 0.000) 8.544 7.096 ( 14.315 0.000 0.000) 14.315 7.946 ( -4.467 0.000 0.000) 4.467 8.039 ( -1.075 0.000 0.000) 1.075 8.194 ( -4.543 0.000 0.000) 4.543 8.959 ( 8.365 0.000 0.000) 8.365 9.992 ( 0.928 0.000 0.000) 0.928 9.999 ( -11.208 0.000 0.000) 11.208 10.204 ( -4.354 0.000 0.000) 4.354 10.984 ( -3.902 0.000 0.000) 3.902 ======================= Grid point 4 (5/144) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 23.409 0.000 0.000) 23.409 2.244 ( 20.341 0.000 0.000) 20.341 2.827 ( 4.252 0.000 0.000) 4.252 3.508 ( 34.809 0.000 0.000) 34.809 3.986 ( 21.740 0.000 0.000) 21.740 4.137 ( -14.617 0.000 0.000) 14.617 6.550 ( 7.533 0.000 0.000) 7.533 6.652 ( 11.663 0.000 0.000) 11.663 6.811 ( 8.562 0.000 0.000) 8.562 7.424 ( 19.137 0.000 0.000) 19.137 7.843 ( -6.216 0.000 0.000) 6.216 8.014 ( -1.595 0.000 0.000) 1.595 8.086 ( -6.227 0.000 0.000) 6.227 9.147 ( 10.658 0.000 0.000) 10.658 9.750 ( -14.529 0.000 0.000) 14.529 10.019 ( 1.968 0.000 0.000) 1.968 10.106 ( -5.756 0.000 0.000) 5.756 10.889 ( -6.010 0.000 0.000) 6.010 ======================= Grid point 5 (6/144) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 20.664 0.000 0.000) 20.664 2.580 ( 14.280 0.000 0.000) 14.280 2.900 ( 3.028 0.000 0.000) 3.028 3.817 ( -14.422 0.000 0.000) 14.422 4.123 ( 24.375 0.000 0.000) 24.375 4.361 ( 16.542 0.000 0.000) 16.542 6.709 ( 8.648 0.000 0.000) 8.648 6.879 ( 11.814 0.000 0.000) 11.814 6.958 ( 6.220 0.000 0.000) 6.220 7.705 ( -8.036 0.000 0.000) 8.036 7.822 ( 21.667 0.000 0.000) 21.667 7.968 ( -5.550 0.000 0.000) 5.550 7.976 ( -2.324 0.000 0.000) 2.324 9.356 ( 10.542 0.000 0.000) 10.542 9.439 ( -17.449 0.000 0.000) 17.449 9.983 ( -6.821 0.000 0.000) 6.821 10.078 ( 4.411 0.000 0.000) 4.411 10.750 ( -8.242 0.000 0.000) 8.242 ======================= Grid point 6 (7/144) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.799 ( 8.397 0.000 0.000) 8.397 2.841 ( 18.456 0.000 0.000) 18.456 2.936 ( 0.506 0.000 0.000) 0.506 3.509 ( -16.438 0.000 0.000) 16.438 4.510 ( 14.445 0.000 0.000) 14.445 4.608 ( 8.488 0.000 0.000) 8.488 6.872 ( 7.845 0.000 0.000) 7.845 7.033 ( 1.076 0.000 0.000) 1.076 7.108 ( 11.763 0.000 0.000) 11.763 7.533 ( -9.747 0.000 0.000) 9.747 7.889 ( -2.245 0.000 0.000) 2.245 7.926 ( -2.676 0.000 0.000) 2.676 8.250 ( 22.246 0.000 0.000) 22.246 9.077 ( -19.827 0.000 0.000) 19.827 9.544 ( 8.814 0.000 0.000) 8.814 9.845 ( -7.307 0.000 0.000) 7.307 10.197 ( 7.904 0.000 0.000) 7.904 10.573 ( -9.935 0.000 0.000) 9.935 ======================= Grid point 7 (8/144) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.911 ( -3.345 0.000 0.000) 3.345 2.911 ( 3.345 0.000 0.000) 3.345 3.184 ( -17.121 0.000 0.000) 17.121 3.184 ( 17.121 0.000 0.000) 17.121 4.672 ( -2.281 0.000 0.000) 2.281 4.672 ( 2.281 0.000 0.000) 2.281 6.997 ( -4.558 0.000 0.000) 4.558 6.997 ( 4.558 0.000 0.000) 4.558 7.330 ( -11.075 0.000 0.000) 11.075 7.330 ( 11.075 0.000 0.000) 11.075 7.883 ( -1.370 0.000 0.000) 1.370 7.883 ( 1.370 0.000 0.000) 1.370 8.676 ( -21.501 0.000 0.000) 21.501 8.676 ( 21.501 0.000 0.000) 21.501 9.701 ( -7.610 0.000 0.000) 7.610 9.701 ( 7.610 0.000 0.000) 7.610 10.375 ( -10.102 0.000 0.000) 10.102 10.375 ( 10.102 0.000 0.000) 10.102 ======================= Grid point 16 (9/144) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 18.108 18.108 0.000) 25.608 0.723 ( 18.641 18.641 0.000) 26.362 1.467 ( 36.517 36.517 0.000) 51.643 2.718 ( 6.110 6.110 0.000) 8.640 2.784 ( 8.974 8.974 0.000) 12.692 4.737 ( -5.434 -5.434 0.000) 7.684 5.945 ( -1.949 -1.949 0.000) 2.757 6.314 ( 1.337 1.337 0.000) 1.890 6.600 ( 12.088 12.088 0.000) 17.095 6.728 ( 0.371 0.371 0.000) 0.525 7.970 ( -4.876 -4.876 0.000) 6.896 8.144 ( 3.646 3.646 0.000) 5.156 8.304 ( 2.453 2.453 0.000) 3.470 8.795 ( 1.335 1.335 0.000) 1.887 9.956 ( -0.624 -0.624 0.000) 0.882 10.169 ( -8.319 -8.319 0.000) 11.765 10.388 ( 2.924 2.924 0.000) 4.135 11.060 ( -1.374 -1.374 0.000) 1.944 ======================= Grid point 17 (10/144) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 23.786 10.462 0.000) 25.986 1.212 ( 29.545 1.097 0.000) 29.565 2.208 ( 38.772 26.390 0.000) 46.901 2.786 ( 3.191 11.619 0.000) 12.049 3.108 ( 21.010 1.972 0.000) 21.103 4.587 ( -9.788 -4.842 0.000) 10.920 5.993 ( 6.060 -12.316 0.000) 13.726 6.356 ( 3.142 1.447 0.000) 3.459 6.693 ( 2.010 8.535 0.000) 8.768 6.902 ( 13.329 5.917 0.000) 14.584 7.876 ( -4.749 -7.757 0.000) 9.095 8.200 ( 1.972 7.912 0.000) 8.154 8.325 ( -0.540 6.242 0.000) 6.266 8.854 ( 5.216 2.022 0.000) 5.594 9.953 ( 0.256 -2.036 0.000) 2.052 9.980 ( -11.190 -13.689 0.000) 17.681 10.420 ( 0.478 7.995 0.000) 8.009 11.020 ( -2.770 -2.304 0.000) 3.603 ======================= Grid point 18 (11/144) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 23.829 5.534 0.000) 24.463 1.770 ( 27.201 -1.184 0.000) 27.227 2.854 ( 3.739 10.984 0.000) 11.603 2.940 ( 36.328 17.000 0.000) 40.109 3.544 ( 23.207 0.529 0.000) 23.213 4.367 ( -12.784 -4.229 0.000) 13.466 6.163 ( 11.280 -17.746 0.000) 21.028 6.439 ( 5.414 1.572 0.000) 5.638 6.753 ( 4.254 3.235 0.000) 5.344 7.166 ( 13.640 6.834 0.000) 15.256 7.785 ( -4.704 -9.387 0.000) 10.500 8.218 ( -0.182 11.038 0.000) 11.039 8.282 ( -3.659 8.381 0.000) 9.145 9.003 ( 10.050 4.285 0.000) 10.925 9.737 ( -13.892 -18.638 0.000) 23.246 9.965 ( 0.922 -2.442 0.000) 2.610 10.407 ( -1.899 12.491 0.000) 12.635 10.951 ( -4.355 -3.297 0.000) 5.462 ======================= Grid point 19 (12/144) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 21.801 2.066 0.000) 21.899 2.244 ( 21.448 0.178 0.000) 21.448 2.926 ( 3.613 9.774 0.000) 10.420 3.597 ( 31.014 8.742 0.000) 32.223 3.979 ( 21.147 -0.688 0.000) 21.158 4.100 ( -14.523 -3.657 0.000) 14.977 6.418 ( 14.632 -18.355 0.000) 23.473 6.565 ( 7.574 1.677 0.000) 7.757 6.854 ( 6.042 0.270 0.000) 6.048 7.420 ( 12.232 0.065 0.000) 12.232 7.691 ( -5.186 -9.788 0.000) 11.077 8.191 ( -2.547 12.166 0.000) 12.430 8.202 ( -4.004 10.468 0.000) 11.208 9.229 ( 12.918 7.670 0.000) 15.024 9.446 ( -16.085 -22.579 0.000) 27.722 9.992 ( 2.038 -2.269 0.000) 3.050 10.347 ( -4.182 16.219 0.000) 16.749 10.849 ( -6.268 -4.003 0.000) 7.437 ======================= Grid point 20 (13/144) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( 18.988 -0.818 0.000) 19.006 2.595 ( 14.678 1.406 0.000) 14.745 2.990 ( 2.855 8.668 0.000) 9.126 3.804 ( -15.240 -1.735 0.000) 15.338 4.131 ( 23.151 1.378 0.000) 23.192 4.343 ( 15.952 -1.872 0.000) 16.062 6.713 ( 15.281 -14.494 0.000) 21.061 6.725 ( 8.691 1.772 0.000) 8.870 6.976 ( 6.240 -0.910 0.000) 6.306 7.580 ( -6.343 -9.074 0.000) 11.072 7.623 ( 8.192 -11.075 0.000) 13.776 8.119 ( -4.959 10.378 0.000) 11.502 8.160 ( 0.805 11.947 0.000) 11.974 9.121 ( -17.240 -24.302 0.000) 29.797 9.488 ( 13.418 11.748 0.000) 17.834 10.050 ( 4.190 -2.231 0.000) 4.747 10.246 ( -6.218 18.986 0.000) 19.978 10.707 ( -8.339 -4.362 0.000) 9.411 ======================= Grid point 21 (14/144) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.780 ( 13.876 -3.744 0.000) 14.373 2.814 ( 8.087 1.448 0.000) 8.216 3.044 ( 3.732 8.451 0.000) 9.238 3.504 ( -15.473 -0.484 0.000) 15.481 4.489 ( 13.322 -2.058 0.000) 13.480 4.580 ( 8.034 -2.914 0.000) 8.546 6.889 ( 7.797 1.799 0.000) 8.001 6.972 ( 9.273 -7.027 0.000) 11.635 7.089 ( 6.464 -1.637 0.000) 6.668 7.442 ( -8.017 -7.498 0.000) 10.977 7.742 ( 5.147 -14.502 0.000) 15.388 8.001 ( -7.013 4.342 0.000) 8.248 8.258 ( 9.071 3.585 0.000) 9.754 8.789 ( -16.696 -21.441 0.000) 27.175 9.735 ( 11.805 16.399 0.000) 20.206 10.109 ( -7.876 20.423 0.000) 21.889 10.162 ( 7.417 -3.171 0.000) 8.067 10.529 ( -9.935 -4.488 0.000) 10.902 ======================= Grid point 22 (15/144) ======================= q-point: (-0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.906 ( -0.791 -0.681 0.000) 1.043 2.906 ( 0.791 -0.681 0.000) 1.043 3.215 ( -13.679 3.187 0.000) 14.045 3.215 ( 13.679 3.187 0.000) 14.045 4.639 ( -2.197 -3.291 0.000) 3.957 4.639 ( 2.197 -3.291 0.000) 3.957 7.006 ( -3.574 0.881 0.000) 3.681 7.006 ( 3.574 0.881 0.000) 3.681 7.268 ( -9.925 -5.746 0.000) 11.468 7.268 ( 9.925 -5.746 0.000) 11.468 7.859 ( -7.143 -6.122 0.000) 9.408 7.859 ( 7.143 -6.122 0.000) 9.408 8.487 ( -14.078 -11.398 0.000) 18.114 8.487 ( 14.078 -11.398 0.000) 18.114 9.941 ( -9.532 19.801 0.000) 21.976 9.941 ( 9.532 19.801 0.000) 21.976 10.333 ( -9.905 -4.255 0.000) 10.780 10.333 ( 9.905 -4.255 0.000) 10.780 ======================= Grid point 32 (16/144) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 17.226 17.226 0.000) 24.361 1.418 ( 16.752 16.752 0.000) 23.691 2.775 ( 30.275 30.275 0.000) 42.815 3.038 ( 9.903 9.903 0.000) 14.005 3.207 ( 11.763 11.763 0.000) 16.635 4.453 ( -8.853 -8.853 0.000) 12.520 5.834 ( -3.704 -3.704 0.000) 5.238 6.402 ( 3.319 3.319 0.000) 4.694 6.741 ( 0.191 0.191 0.000) 0.271 7.109 ( 11.761 11.761 0.000) 16.633 7.737 ( -6.594 -6.594 0.000) 9.326 8.336 ( 5.911 5.911 0.000) 8.360 8.441 ( 4.510 4.510 0.000) 6.378 8.926 ( 6.167 6.167 0.000) 8.721 9.687 ( -16.529 -16.529 0.000) 23.376 9.922 ( -0.871 -0.871 0.000) 1.232 10.549 ( 5.206 5.206 0.000) 7.362 10.957 ( -4.130 -4.130 0.000) 5.841 ======================= Grid point 33 (17/144) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 18.567 10.007 0.000) 21.092 1.812 ( 23.974 6.495 0.000) 24.838 3.135 ( 2.786 16.971 0.000) 17.198 3.336 ( 26.995 21.949 0.000) 34.792 3.558 ( 20.879 0.992 0.000) 20.902 4.253 ( -11.528 -7.162 0.000) 13.571 5.850 ( 5.283 -13.518 0.000) 14.513 6.488 ( 5.613 3.579 0.000) 6.657 6.758 ( 1.905 -1.185 0.000) 2.244 7.305 ( 8.315 6.338 0.000) 10.455 7.620 ( -5.582 -7.646 0.000) 9.467 8.419 ( 2.294 9.192 0.000) 9.474 8.476 ( -0.700 10.429 0.000) 10.452 9.108 ( 12.311 6.087 0.000) 13.734 9.345 ( -18.558 -21.488 0.000) 28.393 9.926 ( 1.338 -0.685 0.000) 1.503 10.620 ( 2.115 9.174 0.000) 9.415 10.863 ( -5.430 -5.431 0.000) 7.680 ======================= Grid point 34 (18/144) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 17.728 4.527 0.000) 18.297 2.266 ( 21.904 2.649 0.000) 22.063 3.178 ( 1.776 15.420 0.000) 15.522 3.793 ( 18.034 7.840 0.000) 19.664 3.955 ( 19.322 -1.974 0.000) 19.422 4.027 ( -9.511 -0.876 0.000) 9.551 6.032 ( 13.243 -20.084 0.000) 24.057 6.618 ( 7.774 3.896 0.000) 8.696 6.818 ( 4.268 -3.045 0.000) 5.243 7.429 ( 4.510 0.767 0.000) 4.574 7.516 ( -5.253 -8.079 0.000) 9.637 8.410 ( -3.842 8.748 0.000) 9.554 8.437 ( -2.669 12.935 0.000) 13.208 8.984 ( -17.916 -23.446 0.000) 29.508 9.379 ( 15.028 5.398 0.000) 15.968 9.975 ( 3.776 2.339 0.000) 4.442 10.629 ( -1.313 10.514 0.000) 10.596 10.748 ( -6.374 -4.312 0.000) 7.695 ======================= Grid point 35 (19/144) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( 15.648 0.250 0.000) 15.650 2.630 ( 15.218 2.320 0.000) 15.393 3.206 ( 1.164 12.932 0.000) 12.984 3.729 ( -12.740 -6.193 0.000) 14.165 4.197 ( 15.341 5.499 0.000) 16.297 4.285 ( 14.338 -4.200 0.000) 14.941 6.346 ( 18.576 -22.368 0.000) 29.076 6.782 ( 8.852 4.202 0.000) 9.799 6.918 ( 5.872 -4.386 0.000) 7.329 7.411 ( -5.735 -8.056 0.000) 9.888 7.480 ( 0.852 -3.589 0.000) 3.689 8.232 ( -14.975 -5.676 0.000) 16.014 8.394 ( -1.389 12.228 0.000) 12.306 8.698 ( -10.704 -12.070 0.000) 16.133 9.672 ( 14.932 2.501 0.000) 15.140 10.072 ( 6.142 7.995 0.000) 10.082 10.560 ( -6.158 -0.521 0.000) 6.180 10.625 ( -6.009 9.217 0.000) 11.003 ======================= Grid point 36 (20/144) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.718 ( 12.094 -2.674 0.000) 12.386 2.845 ( 6.791 1.566 0.000) 6.969 3.230 ( 1.692 10.256 0.000) 10.395 3.486 ( -11.779 -1.687 0.000) 11.900 4.442 ( 9.465 -2.400 0.000) 9.764 4.495 ( 7.053 -5.742 0.000) 9.095 6.723 ( 19.245 -19.475 0.000) 27.380 6.945 ( 7.260 3.943 0.000) 8.261 7.035 ( 5.794 -4.304 0.000) 7.218 7.289 ( -7.010 -7.783 0.000) 10.475 7.478 ( -0.135 -8.731 0.000) 8.732 7.877 ( -19.695 -20.890 0.000) 28.710 8.394 ( 1.516 9.418 0.000) 9.539 8.547 ( -5.962 0.819 0.000) 6.018 9.949 ( 13.530 -2.406 0.000) 13.742 10.208 ( 7.765 14.628 0.000) 16.562 10.401 ( -9.684 -8.449 0.000) 12.851 10.506 ( -6.705 19.396 0.000) 20.522 ======================= Grid point 37 (21/144) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.881 ( -3.602 -1.828 0.000) 4.040 2.881 ( 3.602 -1.828 0.000) 4.040 3.301 ( -6.559 5.169 0.000) 8.351 3.301 ( 6.559 5.169 0.000) 8.351 4.550 ( -1.470 -5.669 0.000) 5.856 4.550 ( 1.470 -5.669 0.000) 5.856 7.001 ( -5.114 -4.279 0.000) 6.668 7.001 ( 5.114 -4.279 0.000) 6.668 7.141 ( -6.886 -5.896 0.000) 9.065 7.141 ( 6.886 -5.896 0.000) 9.065 7.557 ( -10.766 -20.582 0.000) 23.227 7.557 ( 10.766 -20.582 0.000) 23.227 8.450 ( -4.082 5.992 0.000) 7.250 8.450 ( 4.082 5.992 0.000) 7.250 10.194 ( -11.715 -6.930 0.000) 13.611 10.194 ( 11.715 -6.930 0.000) 13.611 10.363 ( -7.926 19.253 0.000) 20.821 10.363 ( 7.926 19.253 0.000) 20.821 ======================= Grid point 48 (22/144) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 12.252 12.252 0.000) 17.326 2.029 ( 15.324 15.324 0.000) 21.671 3.441 ( 10.302 10.302 0.000) 14.569 3.616 ( 8.444 8.444 0.000) 11.942 3.711 ( 13.819 13.819 0.000) 19.543 4.121 ( -4.429 -4.429 0.000) 6.263 5.668 ( -4.742 -4.742 0.000) 6.706 6.580 ( 6.019 6.019 0.000) 8.513 6.741 ( -0.112 -0.112 0.000) 0.159 7.399 ( 3.512 3.512 0.000) 4.967 7.488 ( -6.131 -6.131 0.000) 8.671 8.541 ( 1.415 1.415 0.000) 2.001 8.640 ( 5.558 5.558 0.000) 7.860 8.930 ( -19.478 -19.478 0.000) 27.546 9.232 ( 6.903 6.903 0.000) 9.763 9.967 ( 5.291 5.291 0.000) 7.482 10.694 ( -4.738 -4.738 0.000) 6.700 10.812 ( 3.450 3.450 0.000) 4.880 ======================= Grid point 49 (23/144) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 12.555 6.443 0.000) 14.112 2.366 ( 18.321 7.885 0.000) 19.945 3.495 ( -0.723 16.655 0.000) 16.671 3.748 ( -7.375 -8.694 0.000) 11.400 3.899 ( 16.249 -3.888 0.000) 16.708 4.186 ( 8.485 12.545 0.000) 15.144 5.681 ( 6.223 -15.230 0.000) 16.453 6.720 ( 8.276 6.634 0.000) 10.607 6.763 ( 2.395 -2.258 0.000) 3.292 7.377 ( -5.441 -6.407 0.000) 8.406 7.449 ( 1.684 1.279 0.000) 2.115 8.308 ( -23.086 -22.754 0.000) 32.415 8.679 ( -1.050 11.574 0.000) 11.621 8.754 ( -0.960 3.027 0.000) 3.176 9.386 ( 9.122 -3.728 0.000) 9.854 10.123 ( 10.270 12.114 0.000) 15.882 10.554 ( -8.231 -9.407 0.000) 12.499 10.883 ( 2.518 9.606 0.000) 9.930 ======================= Grid point 50 (24/144) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 11.756 1.788 0.000) 11.891 2.692 ( 14.191 4.306 0.000) 14.830 3.464 ( -2.103 13.114 0.000) 13.282 3.571 ( -9.268 -9.744 0.000) 13.448 4.181 ( 12.315 -6.466 0.000) 13.909 4.327 ( 5.567 7.140 0.000) 9.054 5.897 ( 15.403 -22.769 0.000) 27.490 6.832 ( 4.660 -4.044 0.000) 6.170 6.892 ( 9.057 7.159 0.000) 11.545 7.271 ( -5.720 -6.506 0.000) 8.663 7.464 ( -0.261 1.391 0.000) 1.415 7.817 ( -26.051 -29.612 0.000) 39.440 8.632 ( -2.909 12.277 0.000) 12.617 8.735 ( -1.878 8.265 0.000) 8.476 9.580 ( 10.660 -9.118 0.000) 14.027 10.340 ( 11.511 16.531 0.000) 20.144 10.387 ( -9.026 -11.092 0.000) 14.300 10.899 ( -0.966 12.895 0.000) 12.931 ======================= Grid point 51 (25/144) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.678 ( 10.117 -1.362 0.000) 10.209 2.875 ( 3.877 1.636 0.000) 4.208 3.422 ( -2.125 8.973 0.000) 9.221 3.426 ( -4.874 -4.668 0.000) 6.749 4.364 ( 6.487 -7.489 0.000) 9.908 4.408 ( 2.943 -0.950 0.000) 3.092 6.254 ( 20.940 -26.883 0.000) 34.076 6.936 ( 5.897 -5.208 0.000) 7.868 7.015 ( -1.930 -0.960 0.000) 2.155 7.150 ( -5.870 -5.567 0.000) 8.091 7.370 ( -15.463 -24.508 0.000) 28.978 7.430 ( -3.401 2.372 0.000) 4.147 8.595 ( -0.526 10.814 0.000) 10.827 8.680 ( -3.485 9.372 0.000) 9.999 9.792 ( 11.094 -10.854 0.000) 15.520 10.204 ( -9.882 -11.675 0.000) 15.295 10.553 ( 10.226 17.850 0.000) 20.571 10.846 ( -4.461 15.450 0.000) 16.081 ======================= Grid point 52 (26/144) ======================= q-point: (-0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( -6.179 -1.855 0.000) 6.451 2.843 ( 6.179 -1.855 0.000) 6.451 3.391 ( -0.599 3.543 0.000) 3.594 3.391 ( 0.599 3.543 0.000) 3.594 4.433 ( -0.798 -6.053 0.000) 6.106 4.433 ( 0.798 -6.053 0.000) 6.106 6.688 ( -23.057 -26.212 0.000) 34.910 6.688 ( 23.057 -26.212 0.000) 34.910 7.054 ( -5.959 -5.363 0.000) 8.017 7.054 ( 5.959 -5.363 0.000) 8.017 7.338 ( -5.311 0.304 0.000) 5.320 7.338 ( 5.311 0.304 0.000) 5.320 8.617 ( -2.600 9.785 0.000) 10.125 8.617 ( 2.600 9.785 0.000) 10.125 10.004 ( -10.719 -11.506 0.000) 15.725 10.004 ( 10.719 -11.506 0.000) 15.725 10.728 ( -7.661 17.224 0.000) 18.851 10.728 ( 7.661 17.224 0.000) 18.851 ======================= Grid point 64 (27/144) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 7.484 7.484 0.000) 10.583 2.566 ( 12.223 12.223 0.000) 17.286 3.554 ( -10.485 -10.485 0.000) 14.827 3.801 ( 7.995 7.995 0.000) 11.306 3.807 ( 1.002 1.002 0.000) 1.418 4.388 ( 7.050 7.050 0.000) 9.970 5.478 ( -4.897 -4.897 0.000) 6.926 6.742 ( 0.263 0.263 0.000) 0.371 6.874 ( 9.101 9.101 0.000) 12.871 7.263 ( -5.512 -5.512 0.000) 7.795 7.481 ( 2.084 2.084 0.000) 2.947 7.778 ( -29.325 -29.325 0.000) 41.472 8.848 ( 4.125 4.125 0.000) 5.834 8.856 ( 5.387 5.387 0.000) 7.618 9.312 ( -1.581 -1.581 0.000) 2.236 10.359 ( -10.494 -10.494 0.000) 14.841 10.389 ( 14.250 14.250 0.000) 20.152 11.034 ( 5.803 5.803 0.000) 8.206 ======================= Grid point 65 (28/144) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 7.878 3.241 0.000) 8.519 2.804 ( 10.979 7.290 0.000) 13.179 3.368 ( -7.856 -10.906 0.000) 13.440 3.683 ( -6.678 8.107 0.000) 10.503 4.054 ( 11.022 -5.388 0.000) 12.268 4.445 ( -0.631 4.318 0.000) 4.364 5.508 ( 7.618 -16.367 0.000) 18.053 6.774 ( 2.938 -1.821 0.000) 3.456 7.048 ( 4.442 6.566 0.000) 7.928 7.157 ( -5.472 -5.031 0.000) 7.433 7.224 ( -23.388 -28.752 0.000) 37.063 7.522 ( 1.695 4.292 0.000) 4.614 8.863 ( -3.255 11.397 0.000) 11.852 8.887 ( -0.123 6.543 0.000) 6.544 9.379 ( 7.743 -10.787 0.000) 13.279 10.156 ( -10.370 -12.514 0.000) 16.252 10.652 ( 12.570 15.118 0.000) 19.661 11.107 ( 1.736 8.545 0.000) 8.720 ======================= Grid point 66 (29/144) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( 7.870 0.203 0.000) 7.873 2.913 ( -1.116 2.315 0.000) 2.570 3.309 ( 2.871 -6.965 0.000) 7.533 3.552 ( -6.765 3.749 0.000) 7.734 4.227 ( 6.959 -5.826 0.000) 9.076 4.401 ( -3.157 -0.145 0.000) 3.160 5.747 ( 16.571 -24.180 0.000) 29.313 6.628 ( -27.334 -29.748 0.000) 40.399 6.850 ( 4.730 -3.528 0.000) 5.901 7.057 ( -5.548 -5.735 0.000) 7.979 7.283 ( 9.728 8.687 0.000) 13.042 7.527 ( -1.632 7.032 0.000) 7.219 8.800 ( -2.072 10.224 0.000) 10.432 8.853 ( -2.887 7.940 0.000) 8.448 9.561 ( 10.239 -12.587 0.000) 16.226 9.958 ( -10.113 -13.512 0.000) 16.877 10.868 ( 9.598 14.424 0.000) 17.325 11.101 ( -2.262 10.910 0.000) 11.142 ======================= Grid point 67 (30/144) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.815 ( -7.176 -0.957 0.000) 7.240 2.815 ( 7.176 -0.957 0.000) 7.240 3.420 ( -6.829 -0.705 0.000) 6.865 3.420 ( 6.829 -0.705 0.000) 6.865 4.332 ( -4.142 -4.081 0.000) 5.814 4.332 ( 4.142 -4.081 0.000) 5.814 6.135 ( -23.103 -28.646 0.000) 36.801 6.135 ( 23.103 -28.646 0.000) 36.801 6.950 ( -5.471 -4.772 0.000) 7.260 6.950 ( 5.471 -4.772 0.000) 7.260 7.447 ( -6.630 8.819 0.000) 11.034 7.447 ( 6.630 8.819 0.000) 11.034 8.800 ( -1.896 8.789 0.000) 8.992 8.800 ( 1.896 8.789 0.000) 8.992 9.761 ( -10.259 -13.340 0.000) 16.829 9.761 ( 10.259 -13.340 0.000) 16.829 11.020 ( -6.078 12.910 0.000) 14.269 11.020 ( 6.078 12.910 0.000) 14.269 ======================= Grid point 80 (31/144) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( 4.478 4.478 0.000) 6.333 2.964 ( 8.219 8.219 0.000) 11.624 3.167 ( -8.846 -8.846 0.000) 12.511 3.704 ( -5.709 -5.709 0.000) 8.074 4.049 ( 4.867 4.867 0.000) 6.883 4.470 ( -1.933 -1.933 0.000) 2.734 5.303 ( -3.925 -3.925 0.000) 5.550 6.604 ( -29.907 -29.907 0.000) 42.295 6.765 ( 0.862 0.862 0.000) 1.219 7.054 ( -4.928 -4.928 0.000) 6.969 7.277 ( 11.078 11.078 0.000) 15.666 7.615 ( 4.823 4.823 0.000) 6.821 8.972 ( 2.104 2.104 0.000) 2.976 9.044 ( 4.214 4.214 0.000) 5.959 9.210 ( -3.156 -3.156 0.000) 4.463 9.914 ( -12.138 -12.138 0.000) 17.166 10.914 ( 11.856 11.856 0.000) 16.766 11.230 ( 4.161 4.161 0.000) 5.884 ======================= Grid point 81 (32/144) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( 5.568 1.778 0.000) 5.845 2.950 ( -7.729 0.440 0.000) 7.742 3.191 ( 9.147 -3.815 0.000) 9.910 3.549 ( -8.932 -3.787 0.000) 9.702 4.165 ( 6.063 -0.493 0.000) 6.083 4.388 ( -5.619 -1.499 0.000) 5.816 5.357 ( 8.888 -15.237 0.000) 17.640 6.060 ( -25.723 -27.662 0.000) 37.773 6.803 ( 2.977 -1.257 0.000) 3.232 6.960 ( -4.680 -4.376 0.000) 6.407 7.487 ( 10.067 11.455 0.000) 15.250 7.682 ( 1.263 8.304 0.000) 8.400 8.974 ( -1.469 4.308 0.000) 4.552 8.984 ( -4.484 8.562 0.000) 9.665 9.321 ( 9.179 -11.719 0.000) 14.886 9.694 ( -10.550 -13.353 0.000) 17.018 11.108 ( 8.106 10.361 0.000) 13.155 11.269 ( -0.087 6.398 0.000) 6.399 ======================= Grid point 82 (33/144) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.806 ( -6.821 -0.054 0.000) 6.821 2.806 ( 6.821 -0.054 0.000) 6.822 3.373 ( -9.263 -3.584 0.000) 9.932 3.373 ( 9.263 -3.584 0.000) 9.932 4.277 ( -5.669 -1.707 0.000) 5.921 4.277 ( 5.669 -1.707 0.000) 5.921 5.627 ( -18.579 -22.944 0.000) 29.523 5.627 ( 18.579 -22.944 0.000) 29.523 6.874 ( -4.173 -3.079 0.000) 5.186 6.874 ( 4.173 -3.079 0.000) 5.186 7.643 ( -5.362 10.808 0.000) 12.065 7.643 ( 5.362 10.808 0.000) 12.065 8.946 ( -0.463 6.002 0.000) 6.020 8.946 ( 0.463 6.002 0.000) 6.020 9.502 ( -9.475 -12.931 0.000) 16.031 9.502 ( 9.475 -12.931 0.000) 16.031 11.227 ( -4.170 8.482 0.000) 9.452 11.227 ( 4.170 8.482 0.000) 9.452 ======================= Grid point 96 (34/144) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.734 ( 3.179 3.179 0.000) 4.496 2.901 ( -4.657 -4.657 0.000) 6.586 3.200 ( 3.996 3.996 0.000) 5.651 3.437 ( -6.876 -6.876 0.000) 9.724 4.191 ( 2.700 2.700 0.000) 3.818 4.336 ( -3.740 -3.740 0.000) 5.290 5.186 ( -2.078 -2.078 0.000) 2.938 5.585 ( -20.867 -20.867 0.000) 29.511 6.799 ( 0.788 0.788 0.000) 1.114 6.886 ( -3.378 -3.378 0.000) 4.777 7.701 ( 9.909 9.909 0.000) 14.014 7.819 ( 4.935 4.935 0.000) 6.979 9.018 ( 0.474 0.474 0.000) 0.670 9.089 ( -2.831 -2.831 0.000) 4.003 9.173 ( 2.324 2.324 0.000) 3.286 9.458 ( -10.509 -10.509 0.000) 14.861 11.269 ( 6.232 6.232 0.000) 8.814 11.350 ( 2.063 2.063 0.000) 2.917 ======================= Grid point 97 (35/144) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( -4.446 0.237 0.000) 4.452 2.809 ( 4.446 0.237 0.000) 4.452 3.306 ( -6.402 -2.839 0.000) 7.003 3.306 ( 6.402 -2.839 0.000) 7.003 4.258 ( -3.970 -0.485 0.000) 4.000 4.258 ( 3.970 -0.485 0.000) 4.000 5.273 ( -10.769 -12.936 0.000) 16.832 5.273 ( 10.769 -12.936 0.000) 16.832 6.830 ( -2.291 -1.466 0.000) 2.720 6.830 ( 2.291 -1.466 0.000) 2.720 7.838 ( -3.379 8.451 0.000) 9.102 7.838 ( 3.379 8.451 0.000) 9.102 9.022 ( -1.224 1.616 0.000) 2.027 9.022 ( 1.224 1.616 0.000) 2.027 9.290 ( -7.237 -7.870 0.000) 10.691 9.290 ( 7.237 -7.870 0.000) 10.691 11.350 ( -2.116 4.183 0.000) 4.688 11.350 ( 2.116 4.183 0.000) 4.688 ======================= Grid point 119 (36/144) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.811 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 6.816 ( 0.000 0.000 0.000) 0.000 6.816 ( 0.000 0.000 0.000) 0.000 7.929 ( 0.000 0.000 0.000) 0.000 7.929 ( 0.000 0.000 0.000) 0.000 9.025 ( 0.000 0.000 0.000) 0.000 9.025 ( 0.000 0.000 0.000) 0.000 9.219 ( 0.000 0.000 0.000) 0.000 9.219 ( 0.000 0.000 0.000) 0.000 11.390 ( 0.000 0.000 0.000) 0.000 11.390 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 225 (37/144) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -0.000 -0.000 27.874) 27.874 0.605 ( 0.000 0.000 27.874) 27.874 1.057 ( -0.000 0.000 48.883) 48.883 2.539 ( -0.000 -0.000 -5.357) 5.357 2.539 ( -0.000 -0.000 -5.357) 5.357 4.734 ( 0.000 0.000 -10.653) 10.653 5.983 ( 0.000 0.000 0.040) 0.040 5.983 ( 0.000 0.000 0.040) 0.040 6.701 ( -0.000 0.000 -1.635) 1.635 6.701 ( -0.000 -0.000 -1.635) 1.635 8.085 ( 0.000 0.000 1.171) 1.171 8.085 ( 0.000 0.000 1.171) 1.171 8.256 ( -0.000 0.000 -0.020) 0.020 8.741 ( 0.000 0.000 -2.925) 2.925 9.127 ( 0.000 0.000 -0.029) 0.029 10.331 ( -0.000 0.000 0.066) 0.066 10.331 ( 0.000 0.000 0.066) 0.066 12.832 ( 0.000 0.000 2.295) 2.295 ======================= Grid point 226 (38/144) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 15.292 0.000 21.345) 26.257 0.876 ( 23.202 0.000 18.545) 29.702 1.443 ( 33.312 0.000 35.235) 48.490 2.561 ( 2.287 0.000 -4.973) 5.474 2.691 ( 14.225 0.000 -5.022) 15.085 4.662 ( -5.563 0.000 -10.678) 12.041 6.047 ( 6.352 0.000 0.166) 6.354 6.145 ( 11.073 0.000 -4.954) 12.130 6.517 ( -10.305 0.000 2.904) 10.706 6.734 ( 3.488 0.000 -1.931) 3.987 8.008 ( -4.115 0.000 -3.073) 5.136 8.073 ( -1.272 0.000 1.264) 1.793 8.283 ( 1.694 0.000 1.809) 2.478 8.783 ( 3.134 0.000 -1.612) 3.524 9.499 ( 22.096 0.000 -14.379) 26.362 10.294 ( -3.844 0.000 0.067) 3.844 10.338 ( 0.512 0.000 0.540) 0.745 12.012 ( -45.846 0.000 39.078) 60.241 ======================= Grid point 227 (39/144) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 22.840 0.000 10.643) 25.198 1.372 ( 26.430 0.000 10.486) 28.434 2.175 ( 40.083 0.000 22.840) 46.134 2.624 ( 4.079 0.000 -3.977) 5.697 3.040 ( 20.639 0.000 -5.329) 21.316 4.536 ( -7.383 0.000 -8.630) 11.357 6.216 ( 10.703 0.000 0.640) 10.722 6.290 ( 2.187 0.000 -3.883) 4.457 6.448 ( 4.640 0.000 -3.700) 5.934 6.842 ( 7.785 0.000 -2.924) 8.315 7.935 ( -3.763 0.000 -7.608) 8.488 8.036 ( -2.534 0.000 1.604) 2.999 8.317 ( 1.697 0.000 4.245) 4.572 8.864 ( 5.342 0.000 0.331) 5.352 9.786 ( 8.636 0.000 -9.649) 12.949 10.183 ( -7.607 0.000 0.071) 7.607 10.340 ( -0.554 0.000 2.678) 2.734 11.401 ( -20.746 0.000 25.285) 32.706 ======================= Grid point 228 (40/144) ======================= q-point: ( 0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 23.690 0.000 4.554) 24.124 1.864 ( 23.863 0.000 6.153) 24.643 2.714 ( 5.013 0.000 -2.713) 5.700 2.944 ( 38.527 0.000 15.808) 41.644 3.440 ( 19.033 0.000 -9.318) 21.192 4.391 ( -6.676 0.000 -1.771) 6.907 6.317 ( 2.493 0.000 -8.361) 8.725 6.441 ( 11.982 0.000 1.399) 12.064 6.601 ( 8.957 0.000 -4.191) 9.889 7.042 ( 13.007 0.000 -4.699) 13.830 7.862 ( -3.626 0.000 -9.569) 10.233 7.976 ( -3.613 0.000 2.442) 4.361 8.337 ( 0.114 0.000 7.537) 7.538 8.994 ( 8.091 0.000 0.795) 8.130 9.883 ( 2.285 0.000 -4.725) 5.248 10.000 ( -11.201 0.000 0.080) 11.201 10.311 ( -2.420 0.000 5.601) 6.101 11.102 ( -11.793 0.000 9.975) 15.446 ======================= Grid point 229 (41/144) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 21.914 0.000 0.897) 21.933 2.283 ( 19.128 0.000 3.485) 19.443 2.811 ( 4.852 0.000 -1.506) 5.081 3.640 ( 30.874 0.000 10.505) 32.612 3.689 ( 6.023 0.000 -17.090) 18.120 4.349 ( 4.508 0.000 9.943) 10.917 6.399 ( 5.868 0.000 -11.936) 13.300 6.670 ( 11.638 0.000 1.758) 11.770 6.767 ( 7.775 0.000 -4.898) 9.189 7.332 ( 15.973 0.000 -7.353) 17.585 7.802 ( -2.282 0.000 -8.784) 9.076 7.905 ( -3.087 0.000 4.612) 5.550 8.314 ( -2.603 0.000 10.310) 10.634 9.175 ( 10.335 0.000 0.567) 10.351 9.751 ( -14.515 0.000 0.098) 14.516 9.897 ( -0.534 0.000 -3.407) 3.448 10.254 ( -3.182 0.000 7.171) 7.846 10.904 ( -9.297 0.000 1.350) 9.394 ======================= Grid point 230 (42/144) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 19.360 0.000 -1.796) 19.443 2.600 ( 13.544 0.000 1.790) 13.662 2.894 ( 3.445 0.000 -0.572) 3.492 3.602 ( -9.720 0.000 -16.056) 18.769 4.209 ( 24.766 0.000 8.287) 26.116 4.536 ( 11.744 0.000 11.272) 16.279 6.534 ( 7.776 0.000 -13.821) 15.858 6.883 ( 3.751 0.000 -7.726) 8.589 6.893 ( 11.410 0.000 1.349) 11.489 7.560 ( 3.350 0.000 -8.980) 9.585 7.787 ( 1.124 0.000 -4.618) 4.753 7.941 ( 10.624 0.000 6.551) 12.482 8.238 ( -5.185 0.000 11.174) 12.318 9.381 ( 10.568 0.000 0.835) 10.601 9.441 ( -17.415 0.000 0.135) 17.415 9.869 ( -2.270 0.000 -3.463) 4.141 10.205 ( -1.213 0.000 6.350) 6.465 10.725 ( -9.363 0.000 -2.350) 9.653 ======================= Grid point 231 (43/144) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( 16.978 0.000 -4.296) 17.514 2.808 ( 8.020 0.000 0.830) 8.063 2.936 ( 0.744 0.000 0.009) 0.744 3.373 ( -13.314 0.000 -11.091) 17.328 4.590 ( 14.345 0.000 6.986) 15.956 4.724 ( 6.502 0.000 8.880) 11.006 6.688 ( 7.770 0.000 -14.437) 16.395 6.901 ( -1.832 0.000 -11.520) 11.664 7.111 ( 11.077 0.000 0.362) 11.083 7.491 ( -7.495 0.000 -3.608) 8.318 7.851 ( 5.300 0.000 1.556) 5.524 8.118 ( -6.949 0.000 9.896) 12.092 8.274 ( 20.552 0.000 2.021) 20.651 9.080 ( -19.715 0.000 0.246) 19.716 9.568 ( 8.457 0.000 1.472) 8.584 9.807 ( -4.238 0.000 -1.686) 4.561 10.230 ( 4.057 0.000 2.246) 4.637 10.539 ( -9.796 0.000 -3.160) 10.293 ======================= Grid point 232 (44/144) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.915 ( -3.150 0.000 0.362) 3.170 2.915 ( 3.150 0.000 0.362) 3.170 3.097 ( -15.079 0.000 -7.215) 16.716 3.097 ( 15.079 0.000 -7.215) 16.716 4.760 ( -3.224 0.000 7.263) 7.947 4.760 ( 3.224 0.000 7.263) 7.947 6.823 ( -5.855 0.000 -13.816) 15.005 6.823 ( 5.855 0.000 -13.816) 15.005 7.317 ( -10.037 0.000 -1.121) 10.100 7.317 ( 10.037 0.000 -1.121) 10.100 7.977 ( -7.297 0.000 6.679) 9.892 7.977 ( 7.297 0.000 6.679) 9.892 8.683 ( -21.099 0.000 0.625) 21.108 8.683 ( 21.099 0.000 0.625) 21.108 9.707 ( -6.043 0.000 0.773) 6.092 9.707 ( 6.043 0.000 0.773) 6.092 10.357 ( -8.555 0.000 -1.741) 8.731 10.357 ( 8.555 0.000 -1.741) 8.731 ======================= Grid point 241 (45/144) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 13.995 13.995 18.665) 27.205 0.945 ( 13.861 13.861 18.295) 26.813 1.774 ( 28.738 28.738 25.883) 48.183 2.665 ( 6.297 6.297 -4.987) 10.207 2.745 ( 9.119 9.119 -4.415) 13.631 4.616 ( -4.464 -4.464 -10.338) 12.113 5.943 ( -2.071 -2.071 -0.205) 2.936 6.276 ( 3.674 3.674 -2.218) 5.650 6.577 ( 6.239 6.239 -2.712) 9.231 6.718 ( 0.758 0.758 -0.941) 1.426 7.933 ( -4.440 -4.440 -1.372) 6.427 8.091 ( 0.941 0.941 -3.616) 3.854 8.361 ( 4.724 4.724 4.000) 7.787 8.803 ( 2.157 2.157 -0.921) 3.187 9.635 ( 10.333 10.333 -13.672) 20.011 10.170 ( -8.339 -8.339 0.029) 11.793 10.423 ( 4.191 4.191 1.198) 6.047 11.696 ( -23.398 -23.398 35.814) 48.761 ======================= Grid point 242 (46/144) ======================= q-point: ( 0.14 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 19.563 10.602 10.819) 24.742 1.381 ( 25.301 2.894 12.983) 28.585 2.409 ( 34.791 21.387 17.416) 44.398 2.745 ( 4.038 11.642 -3.805) 12.896 3.057 ( 19.773 1.954 -5.230) 20.546 4.501 ( -7.102 -3.601 -7.664) 11.052 5.988 ( 6.029 -12.490 -0.410) 13.875 6.297 ( 0.568 0.340 -4.454) 4.503 6.670 ( 3.431 11.129 -2.366) 11.884 6.842 ( 10.536 1.968 -4.632) 11.677 7.868 ( -2.359 -4.107 -0.456) 4.759 8.094 ( -0.931 4.591 -5.671) 7.356 8.427 ( 2.132 8.709 5.913) 10.741 8.874 ( 5.379 1.171 -0.125) 5.506 9.799 ( 5.612 1.243 -8.128) 9.955 9.988 ( -10.064 -14.006 0.078) 17.247 10.479 ( 1.513 8.347 2.973) 8.989 11.306 ( -16.192 -8.668 21.433) 28.226 ======================= Grid point 243 (47/144) ======================= q-point: ( 0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 21.667 5.762 4.940) 22.958 1.871 ( 24.365 1.154 8.125) 25.710 2.819 ( 4.791 10.534 -2.971) 11.947 3.093 ( 33.761 14.182 13.088) 38.887 3.441 ( 18.226 0.154 -9.507) 20.557 4.361 ( -6.378 -3.042 -0.858) 7.118 6.155 ( 10.725 -17.592 -0.837) 20.621 6.336 ( 3.846 0.921 -8.236) 9.136 6.750 ( 4.973 5.189 -0.629) 7.215 7.051 ( 10.292 1.548 -8.486) 13.428 7.843 ( -0.152 -1.508 3.113) 3.462 8.052 ( -3.206 7.576 -6.928) 10.755 8.444 ( -0.411 9.433 7.581) 12.109 9.016 ( 9.242 2.232 -0.636) 9.529 9.731 ( -12.481 -16.961 -0.156) 21.059 9.906 ( 1.799 -2.334 -2.899) 4.134 10.481 ( -1.257 11.746 4.818) 12.757 11.050 ( -10.932 -5.093 8.537) 14.776 ======================= Grid point 244 (48/144) ======================= q-point: ( 0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 20.349 2.380 1.294) 20.528 2.302 ( 19.710 1.756 4.696) 20.338 2.906 ( 4.229 9.368 -1.859) 10.445 3.672 ( 3.202 -1.470 -17.921) 18.264 3.713 ( 29.622 7.029 10.126) 32.084 4.326 ( 4.760 -2.324 10.193) 11.488 6.372 ( 10.220 -9.567 -7.082) 15.688 6.464 ( 10.178 -7.052 -5.041) 13.369 6.861 ( 6.228 2.789 -0.308) 6.831 7.221 ( 7.053 -6.955 -11.683) 15.317 7.859 ( 0.799 -1.471 9.371) 9.519 7.989 ( -1.924 12.139 -8.455) 14.919 8.409 ( -3.287 8.636 8.577) 12.607 9.220 ( 10.677 3.356 -2.269) 11.419 9.462 ( -13.976 -20.519 1.614) 24.879 9.934 ( 1.033 0.366 -2.227) 2.482 10.434 ( -3.417 14.124 5.908) 15.687 10.860 ( -9.120 -4.374 0.998) 10.164 ======================= Grid point 245 (49/144) ======================= q-point: ( 0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( 17.811 -0.399 -1.318) 17.865 2.626 ( 13.671 2.318 2.477) 14.085 2.978 ( 3.141 8.242 -0.989) 8.875 3.587 ( -9.423 -1.606 -15.901) 18.553 4.222 ( 22.478 1.423 8.053) 23.920 4.510 ( 11.401 -2.588 10.936) 16.009 6.544 ( 8.378 0.489 -13.375) 15.790 6.707 ( 12.858 -12.403 -2.074) 17.985 6.976 ( 5.345 2.582 -1.473) 6.116 7.329 ( 4.495 -14.745 -10.602) 18.709 7.811 ( -4.440 -2.581 4.341) 6.725 8.052 ( 7.189 10.036 1.148) 12.398 8.319 ( -5.694 6.872 7.731) 11.808 9.124 ( -15.901 -23.038 0.376) 27.995 9.493 ( 12.394 8.033 -0.729) 14.788 9.952 ( 0.927 3.302 -3.925) 5.213 10.357 ( -4.200 14.336 6.526) 16.302 10.685 ( -9.194 -4.060 -2.139) 10.276 ======================= Grid point 246 (50/144) ======================= q-point: ( 0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( 13.805 -3.039 -3.034) 14.458 2.831 ( 7.508 1.674 1.058) 7.764 3.029 ( 2.501 7.947 -1.125) 8.407 3.370 ( -12.227 -0.193 -10.856) 16.352 4.570 ( 13.201 -1.978 7.026) 15.085 4.691 ( 6.246 -3.287 8.645) 11.160 6.702 ( 7.792 1.502 -14.205) 16.271 6.877 ( 2.556 -3.217 -9.209) 10.084 7.094 ( 8.436 -1.586 0.065) 8.584 7.380 ( -0.919 -10.931 -4.116) 11.716 7.773 ( 2.714 -7.918 2.449) 8.721 8.108 ( -6.692 -1.383 7.424) 10.091 8.298 ( 8.476 3.255 3.126) 9.603 8.812 ( -15.745 -19.521 2.137) 25.171 9.728 ( 11.099 12.672 -1.482) 16.910 9.963 ( -0.496 8.751 -5.884) 10.557 10.295 ( -1.192 9.159 5.912) 10.966 10.504 ( -9.279 -3.383 -2.313) 10.144 ======================= Grid point 247 (51/144) ======================= q-point: (-0.50 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.901 ( -1.524 -1.428 -0.675) 2.195 2.901 ( 1.524 -1.428 -0.675) 2.195 3.140 ( -10.337 4.210 -5.947) 12.647 3.140 ( 10.338 4.210 -5.947) 12.647 4.727 ( -2.959 -3.336 7.250) 8.511 4.727 ( 2.959 -3.336 7.250) 8.511 6.834 ( -5.339 1.078 -13.402) 14.467 6.834 ( 5.339 1.078 -13.402) 14.467 7.275 ( -8.685 -4.334 -0.152) 9.708 7.275 ( 8.685 -4.334 -0.152) 9.708 7.920 ( -10.488 -8.535 4.309) 14.192 7.920 ( 10.488 -8.535 4.309) 14.192 8.526 ( -13.594 -9.297 3.338) 16.804 8.526 ( 13.594 -9.297 3.338) 16.804 9.900 ( -6.286 14.717 -3.237) 16.327 9.900 ( 6.286 14.717 -3.237) 16.327 10.345 ( -6.247 -0.145 0.810) 6.301 10.345 ( 6.247 -0.145 0.810) 6.301 ======================= Grid point 257 (52/144) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 14.988 14.988 9.864) 23.378 1.533 ( 15.812 15.812 12.105) 25.428 2.897 ( 26.858 26.858 10.580) 39.429 2.994 ( 10.133 10.133 -4.167) 14.924 3.156 ( 11.113 11.113 -4.765) 16.422 4.403 ( -6.220 -6.220 -4.556) 9.906 5.827 ( -3.807 -3.807 -0.634) 5.421 6.316 ( 1.863 1.863 -7.055) 7.531 6.748 ( 0.696 0.696 0.642) 1.176 6.975 ( 8.223 8.223 -9.597) 15.077 7.820 ( -0.729 -0.729 5.722) 5.814 8.179 ( 3.535 3.535 -8.948) 10.250 8.582 ( 6.332 6.332 7.543) 11.708 8.924 ( 4.600 4.600 -1.699) 6.724 9.686 ( -16.567 -16.567 -0.063) 23.429 9.837 ( 2.251 2.251 -4.793) 5.754 10.615 ( 5.498 5.498 4.057) 8.769 11.113 ( -10.419 -10.419 13.069) 19.695 ======================= Grid point 258 (53/144) ======================= q-point: ( 0.21 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 16.323 11.145 5.935) 20.637 1.934 ( 22.101 5.938 9.593) 24.814 3.093 ( 3.363 16.686 -3.737) 17.427 3.420 ( 24.423 12.440 2.122) 27.491 3.456 ( 16.630 6.635 -3.785) 18.300 4.283 ( -5.040 -4.471 2.022) 7.034 5.842 ( 5.253 -13.585 -0.734) 14.583 6.376 ( 4.301 3.099 -9.629) 10.992 6.777 ( 2.638 -0.685 1.528) 3.125 7.094 ( 4.033 2.085 -11.795) 12.638 7.826 ( 0.663 -0.291 11.508) 11.530 8.218 ( 0.612 8.195 -10.432) 13.280 8.649 ( 0.386 10.730 7.804) 13.274 9.072 ( 10.312 3.143 -4.118) 11.540 9.347 ( -17.876 -21.567 0.181) 28.013 9.892 ( 3.283 1.127 -1.296) 3.705 10.689 ( 2.114 9.216 4.946) 10.671 10.919 ( -9.445 -7.968 5.069) 13.356 ======================= Grid point 259 (54/144) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 16.277 5.444 2.354) 17.324 2.349 ( 19.870 3.349 6.577) 21.196 3.148 ( 2.380 14.705 -2.774) 15.152 3.625 ( 1.289 -3.244 -16.491) 16.856 3.890 ( 21.660 9.506 6.413) 24.508 4.274 ( 5.365 -2.062 10.855) 12.283 6.023 ( 13.135 -19.886 -0.839) 23.847 6.481 ( 6.445 3.659 -11.395) 13.593 6.855 ( 5.374 -2.428 2.435) 6.380 7.140 ( 0.859 -1.727 -12.453) 12.601 7.820 ( -1.860 -2.112 13.574) 13.862 8.220 ( 0.050 10.323 -8.893) 13.625 8.595 ( -6.341 8.537 5.886) 12.154 8.988 ( -16.237 -21.633 0.445) 27.052 9.326 ( 13.451 1.468 -5.081) 14.454 9.965 ( 4.296 4.492 0.597) 6.244 10.684 ( -3.722 5.845 3.846) 7.925 10.760 ( -5.959 -0.798 1.273) 6.146 ======================= Grid point 260 (55/144) ======================= q-point: ( 0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 14.534 1.070 -0.250) 14.576 2.678 ( 13.607 2.945 3.715) 14.409 3.185 ( 1.487 12.247 -1.880) 12.480 3.537 ( -8.184 -3.595 -14.223) 16.799 4.259 ( 16.325 1.677 6.143) 17.523 4.445 ( 9.992 -3.366 10.420) 14.824 6.332 ( 18.126 -21.520 -1.388) 28.171 6.618 ( 7.509 3.386 -12.276) 14.784 6.978 ( 7.004 -2.764 3.071) 8.132 7.134 ( -1.175 -4.267 -12.252) 13.027 7.744 ( -5.716 -3.524 10.728) 12.656 8.198 ( -5.916 -0.516 -1.373) 6.095 8.406 ( -9.031 -0.697 0.253) 9.062 8.747 ( -8.626 -7.617 3.696) 12.086 9.594 ( 13.670 -0.279 -6.950) 15.337 10.058 ( 5.108 9.907 0.094) 11.147 10.554 ( -7.718 -5.496 -1.175) 9.548 10.680 ( -4.114 13.769 4.522) 15.065 ======================= Grid point 261 (56/144) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.690 ( 11.675 -2.032 -2.064) 12.028 2.863 ( 5.217 1.457 1.202) 5.549 3.208 ( 1.062 9.872 -1.840) 10.099 3.366 ( -8.418 -0.206 -9.407) 12.626 4.515 ( 9.936 -3.749 6.420) 12.409 4.602 ( 5.379 -5.528 8.237) 11.285 6.688 ( 16.817 -15.173 -4.199) 23.037 6.763 ( 7.212 1.363 -11.625) 13.749 7.069 ( 0.254 -0.459 -4.661) 4.690 7.143 ( 3.979 -10.243 -3.126) 11.425 7.621 ( -5.844 -6.532 7.564) 11.577 7.910 ( -18.562 -21.791 2.662) 28.749 8.392 ( 3.951 6.431 0.616) 7.573 8.609 ( -6.348 1.346 4.415) 7.849 9.845 ( 12.047 -2.927 -8.446) 15.001 10.135 ( 1.158 9.431 -4.852) 10.669 10.431 ( -3.388 -0.601 1.798) 3.882 10.582 ( -5.928 16.547 5.340) 18.370 ======================= Grid point 262 (57/144) ======================= q-point: (-0.50 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.864 ( -5.262 -2.225 -1.722) 5.967 2.864 ( 5.262 -2.225 -1.722) 5.967 3.245 ( -3.630 6.151 -4.200) 8.286 3.245 ( 3.630 6.151 -4.200) 8.286 4.635 ( -2.227 -5.981 7.005) 9.476 4.635 ( 2.227 -5.981 7.005) 9.476 6.858 ( -1.879 0.559 -11.218) 11.388 6.858 ( 1.879 0.559 -11.218) 11.388 7.136 ( -6.480 -10.945 -0.951) 12.755 7.136 ( 6.480 -10.945 -0.951) 12.755 7.620 ( -8.481 -17.963 4.898) 20.459 7.620 ( 8.481 -17.963 4.898) 20.459 8.491 ( -5.809 4.520 3.315) 8.072 8.491 ( 5.809 4.520 3.315) 8.072 10.051 ( -8.728 -1.813 -9.251) 12.847 10.051 ( 8.728 -1.813 -9.251) 12.847 10.464 ( -5.423 13.852 5.707) 15.933 10.464 ( 5.423 13.852 5.707) 15.933 ======================= Grid point 273 (58/144) ======================= q-point: ( 0.21 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 11.383 11.383 5.598) 17.043 2.126 ( 14.487 14.487 8.637) 22.234 3.404 ( 10.493 10.493 -3.360) 15.215 3.451 ( 3.930 3.930 -12.836) 13.988 3.760 ( 13.191 13.191 4.314) 19.147 4.227 ( 0.357 0.357 7.349) 7.367 5.659 ( -4.723 -4.723 -0.797) 6.726 6.458 ( 5.433 5.433 -10.844) 13.290 6.768 ( 0.395 0.395 2.444) 2.507 7.121 ( 0.844 0.844 -10.788) 10.854 7.817 ( -1.032 -1.032 15.415) 15.484 8.337 ( 3.580 3.580 -11.708) 12.756 8.797 ( -2.238 -2.238 7.074) 7.750 8.939 ( -14.291 -14.291 1.265) 20.251 9.143 ( 4.841 4.841 -8.306) 10.764 9.965 ( 6.521 6.521 0.834) 9.259 10.732 ( -8.397 -8.397 2.869) 12.217 10.854 ( 5.080 5.080 3.611) 8.040 ======================= Grid point 274 (59/144) ======================= q-point: ( 0.29 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( 11.019 7.147 3.315) 13.545 2.447 ( 17.169 7.254 6.921) 19.882 3.414 ( -1.642 8.221 -9.037) 12.326 3.578 ( 0.034 2.285 -8.527) 8.828 3.978 ( 11.995 -1.906 4.482) 12.946 4.319 ( 7.205 7.421 9.397) 13.974 5.674 ( 6.300 -15.161 -0.681) 16.432 6.581 ( 6.963 6.639 -11.698) 15.146 6.805 ( 3.599 -2.084 3.108) 5.192 7.130 ( 0.012 0.306 -8.516) 8.521 7.776 ( -3.273 -2.435 15.659) 16.182 8.270 ( -16.279 -15.038 -3.996) 22.519 8.525 ( -7.435 -3.283 -7.111) 10.799 8.894 ( -1.809 9.288 5.840) 11.120 9.291 ( 9.942 -4.728 -7.762) 13.470 10.128 ( 9.448 11.375 0.963) 14.819 10.556 ( -8.798 -9.352 -0.001) 12.840 10.932 ( 2.422 9.276 3.972) 10.377 ======================= Grid point 275 (60/144) ======================= q-point: ( 0.36 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.470 ( 10.507 2.535 0.864) 10.843 2.745 ( 12.433 4.262 4.327) 13.837 3.368 ( -3.025 0.047 -9.792) 10.248 3.505 ( -5.171 6.323 -3.323) 8.819 4.219 ( 11.659 -6.383 3.630) 13.779 4.443 ( 5.092 3.378 8.547) 10.507 5.889 ( 15.319 -22.568 -0.683) 27.285 6.716 ( 6.782 6.313 -10.972) 14.361 6.907 ( 6.416 -3.247 1.750) 7.401 7.118 ( -1.265 1.007 -6.004) 6.218 7.684 ( -6.773 -2.934 11.970) 14.062 7.826 ( -24.320 -28.506 1.123) 37.487 8.497 ( 0.984 7.986 -7.793) 11.201 8.829 ( -4.439 9.221 3.611) 10.852 9.498 ( 11.053 -7.934 -6.475) 15.068 10.254 ( -1.016 2.569 -4.439) 5.228 10.454 ( 2.356 2.524 2.985) 4.564 10.945 ( -1.176 12.152 3.707) 12.759 ======================= Grid point 276 (61/144) ======================= q-point: ( 0.43 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( 9.316 -0.774 -1.138) 9.417 2.886 ( 1.462 1.074 0.497) 1.881 3.324 ( -0.427 -1.082 -6.877) 6.975 3.418 ( -3.717 7.939 -1.364) 8.872 4.407 ( 7.544 -7.642 4.410) 11.609 4.512 ( 1.884 -3.149 7.624) 8.461 6.243 ( 20.639 -26.430 -1.018) 33.550 6.837 ( 5.113 4.254 -9.445) 11.552 6.983 ( -2.204 -8.592 -2.381) 9.184 7.083 ( -3.445 0.451 -3.671) 5.055 7.385 ( -13.162 -22.915 3.537) 26.661 7.564 ( -8.275 -3.037 7.969) 11.883 8.539 ( 3.377 8.103 -3.172) 9.335 8.731 ( -5.515 8.478 2.174) 10.345 9.713 ( 11.037 -9.094 -6.418) 15.676 10.119 ( -9.475 -8.561 -6.446) 14.304 10.602 ( 9.305 14.821 3.473) 17.841 10.888 ( -4.612 14.361 3.385) 15.458 ======================= Grid point 277 (62/144) ======================= q-point: (-0.50 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( -6.721 -1.873 -1.944) 7.243 2.822 ( 6.721 -1.873 -1.944) 7.243 3.355 ( -2.847 4.573 -2.722) 6.035 3.355 ( 2.847 4.573 -2.722) 6.035 4.506 ( -2.654 -6.928 6.090) 9.598 4.506 ( 2.654 -6.928 6.090) 9.598 6.664 ( -21.564 -24.299 -2.245) 32.565 6.664 ( 21.564 -24.299 -2.245) 32.565 6.977 ( -5.139 -0.718 -6.232) 8.110 6.977 ( 5.139 -0.718 -6.232) 8.110 7.400 ( -7.884 -4.031 5.396) 10.369 7.400 ( 7.884 -4.031 5.396) 10.369 8.624 ( -5.246 8.009 0.295) 9.579 8.624 ( 5.246 8.009 0.295) 9.579 9.923 ( -10.591 -9.456 -6.595) 15.655 9.923 ( 10.591 -9.456 -6.595) 15.655 10.769 ( -7.561 15.609 3.222) 17.641 10.769 ( 7.561 15.609 3.222) 17.641 ======================= Grid point 289 (63/144) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 6.805 6.805 2.902) 10.052 2.634 ( 11.531 11.531 6.030) 17.387 3.373 ( -6.421 -6.421 -12.939) 15.808 3.773 ( 8.224 8.224 -2.572) 11.911 3.896 ( -1.645 -1.645 5.245) 5.738 4.469 ( 5.914 5.914 6.608) 10.659 5.473 ( -4.743 -4.743 -0.475) 6.724 6.733 ( 8.599 8.599 -12.138) 17.182 6.788 ( 0.669 0.669 4.126) 4.234 7.141 ( 0.558 0.558 -4.110) 4.185 7.726 ( -2.743 -2.743 14.618) 15.124 7.780 ( -28.823 -28.823 0.243) 40.763 8.586 ( 4.004 4.004 -13.280) 14.437 9.068 ( 4.954 4.954 8.668) 11.146 9.199 ( -1.227 -1.227 -9.955) 10.105 10.283 ( -3.589 -3.589 -3.574) 6.208 10.455 ( 6.509 6.509 2.872) 9.643 11.075 ( 5.384 5.384 3.413) 8.344 ======================= Grid point 290 (64/144) ======================= q-point: ( 0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( 6.795 3.273 1.260) 7.647 2.853 ( 9.334 6.981 4.099) 12.355 3.252 ( -4.649 -8.156 -9.085) 13.064 3.698 ( -7.701 8.965 0.584) 11.833 4.066 ( 11.050 -7.679 1.234) 13.513 4.516 ( -0.729 2.984 5.856) 6.613 5.505 ( 7.681 -16.114 -0.268) 17.853 6.810 ( 2.375 0.554 2.077) 3.203 6.909 ( 6.087 5.260 -9.936) 12.784 7.144 ( -0.991 0.839 -0.366) 1.349 7.232 ( -24.365 -29.238 1.676) 38.096 7.668 ( -3.481 0.010 10.109) 10.692 8.641 ( 2.004 6.346 -11.940) 13.669 9.010 ( -5.948 8.814 1.189) 10.699 9.329 ( 9.801 -8.791 -2.629) 13.426 10.111 ( -10.273 -11.187 -3.558) 15.599 10.674 ( 12.011 13.834 1.683) 18.398 11.140 ( 1.324 7.981 2.777) 8.553 ======================= Grid point 291 (65/144) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( 6.984 0.510 -0.511) 7.021 2.910 ( -3.547 1.354 -0.892) 3.900 3.265 ( 5.976 -4.034 -2.998) 7.809 3.549 ( -7.500 4.288 -0.263) 8.643 4.252 ( 8.102 -7.194 2.323) 11.081 4.469 ( -3.604 -1.681 5.546) 6.824 5.744 ( 16.509 -23.803 -0.282) 28.969 6.611 ( -25.837 -28.032 -1.271) 38.144 6.890 ( 3.793 0.448 1.978) 4.301 7.042 ( -2.105 -1.861 -1.571) 3.219 7.241 ( 8.880 5.025 -1.258) 10.280 7.578 ( -6.138 3.667 3.885) 8.137 8.686 ( 3.177 6.649 -7.275) 10.355 8.891 ( -6.315 7.366 -0.651) 9.724 9.523 ( 10.119 -9.885 -2.629) 14.389 9.913 ( -10.094 -11.794 -3.658) 15.948 10.885 ( 9.601 13.522 1.415) 16.644 11.127 ( -2.624 10.250 2.157) 10.798 ======================= Grid point 292 (66/144) ======================= q-point: (-0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( -6.928 -0.777 -1.736) 7.184 2.796 ( 6.928 -0.777 -1.736) 7.184 3.406 ( -7.489 0.487 -1.035) 7.576 3.406 ( 7.489 0.487 -1.035) 7.576 4.382 ( -5.454 -5.473 4.263) 8.824 4.382 ( 5.454 -5.473 4.263) 8.824 6.129 ( -22.892 -28.091 -0.486) 36.240 6.129 ( 22.892 -28.091 -0.486) 36.240 6.974 ( -4.349 -0.805 1.383) 4.634 6.974 ( 4.349 -0.805 1.383) 4.634 7.427 ( -9.243 5.786 -0.767) 10.931 7.427 ( 9.243 5.786 -0.767) 10.931 8.772 ( -5.588 6.741 -3.025) 9.264 8.772 ( 5.588 6.741 -3.025) 9.264 9.719 ( -10.030 -11.127 -3.360) 15.352 9.719 ( 10.030 -11.127 -3.360) 15.352 11.040 ( -6.319 12.154 1.654) 13.798 11.040 ( 6.319 12.154 1.654) 13.798 ======================= Grid point 305 (67/144) ======================= q-point: ( 0.36 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( 3.966 3.966 0.659) 5.648 3.007 ( 7.612 7.612 3.713) 11.387 3.093 ( -6.926 -6.926 -6.253) 11.621 3.729 ( -6.577 -6.577 2.182) 9.554 4.032 ( 5.199 5.199 -1.511) 7.506 4.525 ( -2.517 -2.517 4.571) 5.794 5.305 ( -3.772 -3.772 0.094) 5.336 6.589 ( -27.601 -27.601 -0.929) 39.044 6.855 ( -0.814 -0.814 7.774) 7.858 7.028 ( 2.244 2.244 -4.414) 5.437 7.218 ( 7.086 7.086 -1.884) 10.197 7.685 ( 1.215 1.215 5.146) 5.425 8.732 ( 3.073 3.073 -13.873) 14.538 9.114 ( -2.855 -2.855 -8.595) 9.496 9.227 ( 3.215 3.215 8.467) 9.610 9.889 ( -11.251 -11.251 -2.040) 16.042 10.923 ( 11.535 11.535 0.682) 16.327 11.253 ( 3.690 3.690 1.976) 5.580 ======================= Grid point 306 (68/144) ======================= q-point: ( 0.43 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( 5.014 1.836 -0.316) 5.348 2.926 ( -7.467 -0.415 -2.430) 7.864 3.200 ( 9.348 -1.632 1.114) 9.554 3.558 ( -9.478 -3.403 0.793) 10.102 4.165 ( 7.248 -1.364 0.105) 7.376 4.431 ( -6.337 -2.588 3.644) 7.755 5.360 ( 8.903 -15.029 0.233) 17.470 6.060 ( -25.477 -27.302 -0.061) 37.343 6.884 ( 2.765 -0.239 7.253) 7.766 7.013 ( -2.719 -1.859 4.201) 5.339 7.403 ( 10.495 10.480 -6.181) 16.068 7.684 ( -2.176 6.430 -0.332) 6.796 8.782 ( 2.969 3.051 -11.438) 12.205 8.995 ( -6.901 2.686 -5.450) 9.194 9.359 ( 7.844 -6.072 3.793) 10.620 9.686 ( -9.584 -11.106 -0.523) 14.679 11.114 ( 8.151 10.012 0.501) 12.920 11.284 ( -0.469 5.940 1.289) 6.096 ======================= Grid point 307 (69/144) ======================= q-point: (-0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( -6.279 0.281 -1.260) 6.410 2.792 ( 6.279 0.281 -1.260) 6.410 3.379 ( -9.094 -2.814 0.515) 9.533 3.379 ( 9.094 -2.814 0.515) 9.533 4.302 ( -6.870 -2.897 2.124) 7.752 4.302 ( 6.870 -2.897 2.124) 7.752 5.629 ( -18.497 -22.694 0.174) 29.278 5.629 ( 18.497 -22.694 0.174) 29.278 6.948 ( -3.584 -1.500 6.549) 7.615 6.948 ( 3.584 -1.500 6.549) 7.615 7.586 ( -7.729 9.747 -4.678) 13.290 7.586 ( 7.729 9.747 -4.678) 13.290 8.868 ( -5.859 2.662 -7.294) 9.727 8.868 ( 5.859 2.662 -7.294) 9.727 9.515 ( -8.290 -9.251 1.261) 12.486 9.515 ( 8.290 -9.251 1.261) 12.486 11.236 ( -4.424 8.073 0.763) 9.237 11.236 ( 4.424 8.073 0.763) 9.237 ======================= Grid point 321 (70/144) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.731 ( 3.136 3.136 -0.325) 4.447 2.881 ( -3.751 -3.751 -1.758) 5.588 3.223 ( 3.604 3.604 1.908) 5.442 3.448 ( -6.861 -6.861 0.981) 9.753 4.187 ( 2.995 2.995 -0.313) 4.247 4.361 ( -4.654 -4.654 2.121) 6.916 5.191 ( -2.024 -2.024 0.448) 2.897 5.588 ( -20.733 -20.733 0.309) 29.323 6.892 ( 1.075 1.075 8.415) 8.551 6.969 ( -2.450 -2.450 7.465) 8.230 7.612 ( 10.274 10.274 -7.256) 16.240 7.786 ( 3.027 3.027 -3.362) 5.443 8.815 ( 1.270 1.270 -13.252) 13.373 8.972 ( -4.606 -4.606 -9.951) 11.893 9.319 ( 1.604 1.604 7.953) 8.270 9.501 ( -7.691 -7.691 3.198) 11.337 11.271 ( 6.180 6.180 0.194) 8.743 11.358 ( 1.754 1.754 0.668) 2.569 ======================= Grid point 322 (71/144) ======================= q-point: (-0.50 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( -4.076 0.593 -0.614) 4.164 2.802 ( 4.076 0.593 -0.614) 4.164 3.320 ( -6.067 -2.685 1.159) 6.735 3.320 ( 6.067 -2.685 1.159) 6.735 4.265 ( -4.786 -1.055 0.703) 4.951 4.265 ( 4.786 -1.055 0.703) 4.951 5.279 ( -10.725 -12.846 0.453) 16.741 5.279 ( 10.725 -12.846 0.453) 16.741 6.924 ( -2.104 -0.907 8.478) 8.782 6.924 ( 2.104 -0.907 8.478) 8.782 7.769 ( -5.033 8.034 -6.089) 11.268 7.769 ( 5.033 8.034 -6.089) 11.268 8.869 ( -4.667 -1.999 -11.605) 12.667 8.869 ( 4.667 -1.999 -11.605) 12.667 9.385 ( -4.655 -3.934 6.152) 8.660 9.385 ( 4.655 -3.934 6.152) 8.660 11.353 ( -2.267 3.997 0.286) 4.604 11.353 ( 2.267 3.997 0.286) 4.604 ======================= Grid point 344 (72/144) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( 0.000 0.000 -0.258) 0.258 2.809 ( 0.000 0.000 -0.258) 0.258 3.291 ( 0.000 0.000 1.201) 1.201 3.291 ( 0.000 0.000 1.201) 1.201 4.255 ( 0.000 0.000 0.254) 0.254 4.255 ( 0.000 0.000 0.254) 0.254 5.151 ( 0.000 0.000 0.526) 0.526 5.151 ( 0.000 0.000 0.526) 0.526 6.915 ( 0.000 0.000 8.961) 8.961 6.915 ( 0.000 0.000 8.961) 8.961 7.855 ( 0.000 0.000 -6.490) 6.490 7.855 ( 0.000 0.000 -6.490) 6.490 8.838 ( 0.000 0.000 -12.794) 12.794 8.838 ( 0.000 0.000 -12.794) 12.794 9.351 ( 0.000 0.000 7.645) 7.645 9.351 ( 0.000 0.000 7.645) 7.645 11.392 ( 0.000 0.000 0.135) 0.135 11.392 ( 0.000 0.000 0.135) 0.135 ======================= Grid point 450 (73/144) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -0.000 -0.000 25.343) 25.343 1.173 ( 0.000 0.000 25.343) 25.343 2.059 ( -0.000 -0.000 44.875) 44.875 2.367 ( 0.000 0.000 -10.865) 10.865 2.367 ( 0.000 0.000 -10.865) 10.865 4.397 ( -0.000 0.000 -20.863) 20.863 5.984 ( 0.000 0.000 0.051) 0.051 5.984 ( -0.000 0.000 0.051) 0.051 6.660 ( 0.000 0.000 -1.957) 1.957 6.660 ( 0.000 0.000 -1.957) 1.957 8.114 ( 0.000 -0.000 1.382) 1.382 8.114 ( 0.000 0.000 1.382) 1.382 8.255 ( 0.000 0.000 -0.025) 0.025 8.668 ( -0.000 0.000 -3.436) 3.436 9.126 ( 0.000 0.000 -0.037) 0.037 10.333 ( 0.000 0.000 0.081) 0.081 10.333 ( 0.000 0.000 0.081) 0.081 12.890 ( -0.000 0.000 2.752) 2.752 ======================= Grid point 451 (74/144) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 8.951 0.000 25.205) 26.747 1.319 ( 13.884 0.000 21.644) 25.715 2.252 ( 19.122 0.000 38.756) 43.217 2.401 ( 3.515 0.000 -10.080) 10.675 2.514 ( 13.935 0.000 -11.555) 18.102 4.349 ( -3.819 0.000 -18.916) 19.298 6.051 ( 6.742 0.000 0.229) 6.746 6.078 ( 8.210 0.000 -2.055) 8.463 6.526 ( -11.317 0.000 -0.882) 11.352 6.686 ( 2.668 0.000 -2.331) 3.543 7.965 ( -9.599 0.000 -1.237) 9.679 8.104 ( -1.036 0.000 1.479) 1.806 8.327 ( 4.263 0.000 2.097) 4.751 8.711 ( 3.775 0.000 -4.293) 5.717 9.351 ( 18.071 0.000 -2.555) 18.250 10.296 ( -3.840 0.000 0.083) 3.841 10.347 ( 1.396 0.000 0.367) 1.443 12.515 ( -32.193 0.000 13.000) 34.719 ======================= Grid point 452 (75/144) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 14.165 0.000 21.713) 25.925 1.655 ( 19.551 0.000 15.103) 24.706 2.496 ( 6.062 0.000 -8.040) 10.070 2.741 ( 29.270 0.000 27.369) 40.072 2.843 ( 18.652 0.000 -12.347) 22.368 4.291 ( -1.460 0.000 -14.319) 14.393 6.218 ( 1.055 0.000 -2.464) 2.680 6.235 ( 11.778 0.000 0.992) 11.820 6.349 ( -1.015 0.000 -5.029) 5.130 6.767 ( 5.845 0.000 -3.661) 6.897 7.806 ( -6.705 0.000 -4.271) 7.950 8.075 ( -1.928 0.000 1.818) 2.650 8.411 ( 4.332 0.000 4.394) 6.171 8.799 ( 5.248 0.000 -5.697) 7.746 9.673 ( 13.668 0.000 -1.660) 13.769 10.185 ( -7.599 0.000 0.088) 7.599 10.378 ( 1.464 0.000 1.117) 1.842 11.871 ( -31.375 0.000 16.892) 35.633 ======================= Grid point 453 (76/144) ======================= q-point: ( 0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 16.682 0.000 14.965) 22.411 2.037 ( 19.227 0.000 9.549) 21.467 2.627 ( 7.149 0.000 -5.445) 8.986 3.144 ( 12.539 0.000 -17.214) 21.297 3.356 ( 31.469 0.000 20.471) 37.541 4.317 ( 4.881 0.000 -5.753) 7.545 6.140 ( -3.332 0.000 -7.190) 7.924 6.478 ( 8.450 0.000 -6.448) 10.629 6.484 ( 13.300 0.000 2.635) 13.558 6.920 ( 10.148 0.000 -6.263) 11.925 7.705 ( -3.560 0.000 -5.047) 6.176 8.033 ( -2.277 0.000 2.550) 3.418 8.480 ( 2.246 0.000 6.012) 6.418 8.922 ( 7.707 0.000 -6.958) 10.383 9.868 ( 6.684 0.000 2.421) 7.109 10.002 ( -11.184 0.000 0.100) 11.184 10.393 ( -0.186 0.000 2.252) 2.259 11.336 ( -23.858 0.000 10.369) 26.014 ======================= Grid point 454 (77/144) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 16.570 0.000 8.065) 18.428 2.381 ( 15.985 0.000 5.423) 16.880 2.763 ( 6.667 0.000 -2.979) 7.302 3.280 ( 1.677 0.000 -19.863) 19.934 3.940 ( 28.161 0.000 15.224) 32.012 4.488 ( 12.072 0.000 2.706) 12.372 6.131 ( 2.362 0.000 -11.655) 11.892 6.618 ( 5.444 0.000 -7.842) 9.546 6.728 ( 11.610 0.000 3.715) 12.190 7.154 ( 13.277 0.000 -8.779) 15.917 7.676 ( 0.782 0.000 -3.508) 3.595 8.000 ( -0.498 0.000 3.828) 3.860 8.485 ( -1.792 0.000 5.905) 6.171 9.103 ( 10.811 0.000 -6.538) 12.634 9.753 ( -14.483 0.000 0.122) 14.484 9.944 ( 1.460 0.000 6.361) 6.526 10.367 ( -2.455 0.000 3.409) 4.201 10.939 ( -17.407 0.000 1.690) 17.489 ======================= Grid point 455 (78/144) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 15.021 0.000 2.164) 15.176 2.650 ( 11.616 0.000 2.664) 11.917 2.875 ( 4.663 0.000 -1.142) 4.801 3.241 ( -4.828 0.000 -16.841) 17.520 4.426 ( 21.565 0.000 10.844) 24.138 4.734 ( 11.916 0.000 6.481) 13.565 6.220 ( 6.362 0.000 -13.978) 15.358 6.673 ( 0.123 0.000 -10.228) 10.228 6.937 ( 10.190 0.000 2.833) 10.576 7.370 ( 6.977 0.000 -8.526) 11.017 7.743 ( 6.109 0.000 -0.585) 6.137 8.059 ( 8.081 0.000 4.338) 9.172 8.413 ( -5.512 0.000 5.244) 7.608 9.329 ( 12.158 0.000 -4.973) 13.136 9.444 ( -17.337 0.000 0.169) 17.337 9.935 ( -2.223 0.000 8.512) 8.798 10.308 ( -3.141 0.000 3.292) 4.550 10.651 ( -12.638 0.000 -4.621) 13.456 ======================= Grid point 456 (79/144) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( 12.961 0.000 -2.747) 13.249 2.830 ( 7.061 0.000 1.152) 7.154 2.935 ( 1.391 0.000 -0.099) 1.395 3.113 ( -8.092 0.000 -11.971) 14.449 4.764 ( 13.111 0.000 8.240) 15.486 4.909 ( 5.431 0.000 7.377) 9.161 6.362 ( 7.917 0.000 -14.426) 16.456 6.628 ( -4.516 0.000 -12.335) 13.136 7.125 ( 9.206 0.000 0.997) 9.260 7.398 ( -3.151 0.000 -4.650) 5.617 7.900 ( 9.585 0.000 2.023) 9.796 8.276 ( -8.421 0.000 4.640) 9.614 8.322 ( 17.798 0.000 2.120) 17.924 9.086 ( -19.467 0.000 0.305) 19.469 9.558 ( 11.092 0.000 -2.153) 11.299 9.866 ( -4.833 0.000 7.302) 8.756 10.267 ( -0.543 0.000 1.028) 1.162 10.440 ( -9.140 0.000 -6.041) 10.956 ======================= Grid point 457 (80/144) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.924 ( -2.658 0.000 0.455) 2.696 2.924 ( 2.658 0.000 0.455) 2.696 2.932 ( -10.637 0.000 -7.235) 12.864 2.932 ( 10.637 0.000 -7.235) 12.864 4.927 ( -3.707 0.000 7.407) 8.282 4.927 ( 3.707 0.000 7.407) 8.282 6.512 ( -7.182 0.000 -13.719) 15.486 6.512 ( 7.182 0.000 -13.719) 15.486 7.289 ( -7.446 0.000 -1.372) 7.572 7.289 ( 7.446 0.000 -1.372) 7.572 8.095 ( -10.081 0.000 3.698) 10.738 8.095 ( 10.081 0.000 3.698) 10.738 8.699 ( -20.254 0.000 0.750) 20.267 8.699 ( 20.254 0.000 0.750) 20.267 9.744 ( -7.900 0.000 2.705) 8.351 9.744 ( 7.900 0.000 2.705) 8.351 10.304 ( -4.599 0.000 -3.032) 5.508 10.304 ( 4.599 0.000 -3.032) 5.508 ======================= Grid point 466 (81/144) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 10.012 10.012 22.085) 26.234 1.397 ( 9.585 9.585 22.674) 26.417 2.428 ( 17.165 17.165 32.542) 40.599 2.505 ( 6.869 6.869 -10.120) 14.028 2.582 ( 9.765 9.765 -10.342) 17.253 4.320 ( -2.438 -2.438 -17.445) 17.783 5.938 ( -2.367 -2.367 -0.288) 3.360 6.246 ( 5.684 5.684 -0.524) 8.056 6.492 ( -0.985 -0.985 -4.627) 4.832 6.693 ( 1.557 1.557 -1.235) 2.525 7.937 ( -4.396 -4.396 1.239) 6.339 8.022 ( -1.989 -1.989 -2.608) 3.836 8.441 ( 6.753 6.753 3.159) 10.059 8.735 ( 2.384 2.384 -4.636) 5.732 9.477 ( 11.230 11.230 -2.952) 16.153 10.170 ( -8.384 -8.384 0.036) 11.857 10.443 ( 5.203 5.203 0.706) 7.393 12.245 ( -24.150 -24.150 16.541) 37.948 ======================= Grid point 467 (82/144) ======================= q-point: ( 0.14 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 12.418 9.212 20.398) 25.596 1.704 ( 18.665 4.845 16.417) 25.326 2.608 ( 5.702 11.018 -7.727) 14.615 2.861 ( 19.532 2.670 -6.279) 20.689 2.888 ( 24.586 13.502 17.441) 33.030 4.280 ( -1.014 -0.952 -12.894) 12.969 5.975 ( 5.862 -12.540 -0.754) 13.863 6.214 ( -5.373 -2.680 -2.833) 6.638 6.582 ( 7.544 12.760 -5.478) 15.803 6.760 ( 5.348 -0.373 -2.537) 5.931 7.849 ( -3.319 3.981 -1.616) 5.429 8.022 ( 0.405 -2.893 -0.824) 3.035 8.538 ( 3.399 9.943 4.353) 11.374 8.803 ( 4.763 0.388 -5.812) 7.524 9.705 ( 10.743 3.220 -1.136) 11.272 9.989 ( -10.273 -14.360 -0.016) 17.656 10.526 ( 3.211 9.383 1.523) 10.034 11.729 ( -26.663 -13.488 16.065) 33.925 ======================= Grid point 468 (83/144) ======================= q-point: ( 0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 15.116 6.072 14.716) 21.953 2.077 ( 19.104 3.799 10.642) 22.195 2.727 ( 6.496 9.965 -5.605) 13.149 3.154 ( 11.286 0.749 -17.012) 20.429 3.440 ( 29.187 8.499 18.160) 35.411 4.308 ( 4.650 -0.764 -4.651) 6.621 6.110 ( 2.083 -8.285 -4.564) 9.685 6.174 ( 7.494 -10.056 -4.586) 13.354 6.717 ( 6.326 8.948 -2.419) 11.222 6.888 ( 7.208 -2.107 -5.841) 9.514 7.820 ( 0.295 9.866 -4.139) 10.703 8.020 ( -0.637 -0.574 2.569) 2.708 8.573 ( 0.146 8.359 4.512) 9.500 8.928 ( 8.271 0.702 -6.762) 10.706 9.746 ( -11.555 -17.245 1.146) 20.789 9.894 ( 5.399 -0.986 1.502) 5.690 10.562 ( 0.458 12.136 2.647) 12.429 11.256 ( -21.847 -7.876 9.336) 25.030 ======================= Grid point 469 (84/144) ======================= q-point: ( 0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 15.176 3.246 8.356) 17.626 2.421 ( 15.976 3.676 6.089) 17.488 2.851 ( 6.005 8.640 -3.239) 11.010 3.273 ( 1.274 -0.573 -19.248) 19.299 3.981 ( 26.055 4.008 13.869) 29.787 4.469 ( 11.386 -1.738 2.971) 11.895 6.139 ( 3.282 0.600 -11.344) 11.825 6.405 ( 13.039 -16.567 -2.384) 21.217 6.831 ( 5.423 5.706 -1.953) 8.111 7.022 ( 6.699 -8.161 -6.778) 12.547 7.846 ( 1.199 11.507 -4.872) 12.553 8.019 ( 1.917 2.479 5.602) 6.419 8.541 ( -3.545 5.260 3.719) 7.353 9.115 ( 10.254 0.907 -6.361) 12.101 9.491 ( -13.369 -20.567 0.690) 24.540 9.975 ( 2.453 1.687 5.328) 6.103 10.542 ( -2.561 13.777 3.756) 14.507 10.885 ( -16.452 -5.327 1.192) 17.334 ======================= Grid point 470 (85/144) ======================= q-point: ( 0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 13.706 0.721 2.727) 13.993 2.686 ( 11.277 3.363 2.941) 12.130 2.951 ( 4.193 7.440 -1.465) 8.665 3.233 ( -4.592 -0.692 -16.383) 17.029 4.431 ( 20.008 0.408 10.498) 22.598 4.703 ( 11.404 -3.080 6.245) 13.362 6.239 ( 6.721 2.021 -13.569) 15.277 6.615 ( 6.733 -7.533 -6.279) 11.895 6.939 ( 6.734 -0.283 -0.650) 6.771 7.161 ( 7.781 -13.316 -5.899) 16.513 7.830 ( -2.000 4.438 -0.300) 4.877 8.134 ( 9.282 6.273 4.210) 11.968 8.434 ( -7.476 1.562 2.846) 8.151 9.141 ( -12.144 -19.410 1.364) 22.937 9.412 ( 9.686 1.227 -6.183) 11.556 9.991 ( -0.670 4.498 6.931) 8.290 10.467 ( -4.814 13.048 3.541) 14.351 10.617 ( -11.325 -2.717 -4.085) 12.342 ======================= Grid point 471 (86/144) ======================= q-point: ( 0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( 11.393 -1.613 -1.789) 11.644 2.852 ( 5.557 1.641 0.730) 5.840 3.008 ( 1.595 6.733 -0.839) 6.970 3.121 ( -6.366 1.101 -11.115) 12.856 4.744 ( 12.159 -2.039 8.316) 14.871 4.872 ( 5.392 -3.722 7.183) 9.722 6.385 ( 7.982 2.445 -13.981) 16.284 6.639 ( -3.176 0.880 -11.277) 11.748 7.105 ( 9.331 -3.282 1.040) 9.946 7.288 ( 3.496 -10.468 -4.423) 11.890 7.830 ( 3.748 -4.834 2.508) 6.612 8.230 ( -10.016 -5.768 3.313) 12.024 8.365 ( 10.587 3.017 2.770) 11.351 8.871 ( -14.170 -15.724 2.970) 21.374 9.637 ( 11.642 4.423 -6.002) 13.825 9.950 ( -3.755 6.656 4.094) 8.670 10.377 ( -3.638 8.264 0.663) 9.054 10.442 ( -6.880 3.158 -2.254) 7.899 ======================= Grid point 472 (87/144) ======================= q-point: (-0.50 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( -5.791 -3.013 -3.376) 7.349 2.860 ( 5.791 -3.013 -3.376) 7.349 3.030 ( -2.006 6.377 -3.141) 7.386 3.030 ( 2.006 6.377 -3.141) 7.386 4.895 ( -3.260 -3.376 7.446) 8.802 4.895 ( 3.260 -3.376 7.446) 8.802 6.534 ( -7.013 2.334 -13.205) 15.133 6.534 ( 7.013 2.334 -13.205) 15.133 7.259 ( -5.755 -3.575 -1.056) 6.857 7.259 ( 5.755 -3.575 -1.056) 6.857 7.996 ( -12.043 -10.744 2.457) 16.325 7.996 ( 12.043 -10.744 2.457) 16.325 8.606 ( -13.183 -5.870 3.499) 14.849 8.606 ( 13.183 -5.870 3.499) 14.849 9.834 ( -8.302 5.764 -2.443) 10.398 9.834 ( 8.302 5.764 -2.443) 10.398 10.356 ( -1.740 6.281 0.087) 6.518 10.356 ( 1.740 6.281 0.087) 6.518 ======================= Grid point 482 (88/144) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 11.280 11.280 16.690) 23.088 1.855 ( 13.169 13.169 16.926) 25.167 2.861 ( 10.925 10.925 -8.238) 17.509 2.943 ( 8.652 8.652 -11.198) 16.587 3.235 ( 20.657 20.657 15.817) 33.221 4.266 ( -0.064 -0.064 -8.237) 8.237 5.810 ( -4.051 -4.051 -0.876) 5.796 6.159 ( -2.273 -2.273 -6.579) 7.322 6.765 ( 1.943 1.943 0.766) 2.852 6.783 ( 7.262 7.262 -7.693) 12.832 7.931 ( 3.961 3.961 4.458) 7.159 8.008 ( 1.247 1.247 -6.715) 6.942 8.718 ( 7.256 7.256 5.011) 11.420 8.819 ( 2.070 2.070 -7.339) 7.901 9.684 ( -16.651 -16.651 -0.079) 23.548 9.795 ( 5.704 5.704 0.546) 8.085 10.684 ( 6.702 6.702 2.406) 9.779 11.407 ( -18.414 -18.414 12.485) 28.880 ======================= Grid point 483 (89/144) ======================= q-point: ( 0.21 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 11.284 10.323 13.325) 20.284 2.177 ( 17.814 6.734 12.467) 22.762 2.978 ( 4.551 14.419 -7.143) 16.722 3.173 ( 9.929 1.584 -14.643) 17.763 3.655 ( 22.125 12.392 11.685) 27.921 4.302 ( 4.393 0.710 -0.847) 4.530 5.823 ( 5.217 -13.747 -0.964) 14.735 6.146 ( 1.242 0.994 -10.235) 10.358 6.814 ( 3.628 1.265 1.744) 4.220 6.895 ( 3.965 3.409 -6.950) 8.697 8.007 ( 3.738 7.869 -2.212) 8.988 8.032 ( 0.730 2.021 1.256) 2.489 8.752 ( -2.333 9.349 0.229) 9.639 8.949 ( 9.850 1.236 -4.751) 11.006 9.349 ( -17.459 -22.378 -0.014) 28.383 9.917 ( 6.455 3.173 3.087) 7.827 10.781 ( 3.216 9.905 3.290) 10.922 11.052 ( -17.589 -12.511 6.481) 22.536 ======================= Grid point 484 (90/144) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 11.635 6.088 8.489) 15.636 2.508 ( 15.651 5.157 7.765) 18.217 3.060 ( 3.767 10.828 -5.793) 12.845 3.273 ( 0.787 1.912 -15.629) 15.765 4.071 ( 20.341 3.960 9.583) 22.831 4.441 ( 9.403 -0.237 4.574) 10.460 6.000 ( 12.555 -18.748 -1.238) 22.598 6.210 ( 5.306 2.122 -12.202) 13.473 6.905 ( 5.690 -0.763 2.184) 6.142 6.940 ( 0.727 2.337 -6.821) 7.247 7.989 ( -3.815 3.826 -0.948) 5.485 8.114 ( 5.879 5.668 2.716) 8.607 8.647 ( -9.390 3.266 -1.292) 10.025 9.005 ( -12.596 -17.905 1.081) 21.918 9.190 ( 10.497 -2.609 -6.231) 12.482 10.035 ( 5.492 5.239 5.303) 9.259 10.734 ( -14.093 -7.717 0.751) 16.086 10.814 ( -0.743 11.171 3.195) 11.642 ======================= Grid point 485 (91/144) ======================= q-point: ( 0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 10.630 2.203 3.575) 11.429 2.762 ( 10.013 4.099 3.685) 11.430 3.116 ( 1.830 6.226 -5.999) 8.837 3.242 ( -2.817 4.346 -10.826) 12.001 4.426 ( 15.949 -1.914 8.628) 18.234 4.631 ( 9.381 -3.275 6.220) 11.722 6.269 ( 12.964 -8.121 -6.302) 16.545 6.359 ( 11.152 -8.192 -8.575) 16.279 6.927 ( -1.621 0.246 -7.395) 7.575 7.030 ( 6.828 -1.436 1.849) 7.218 7.886 ( -6.441 1.685 3.342) 7.449 8.216 ( 1.038 -1.732 2.594) 3.288 8.392 ( -12.332 -8.030 -1.530) 14.795 8.811 ( -7.279 -8.187 1.612) 11.073 9.424 ( 12.328 -0.971 -7.568) 14.499 10.113 ( 1.630 7.786 5.057) 9.427 10.504 ( -8.328 -4.974 -3.571) 10.336 10.775 ( -3.458 14.319 3.812) 15.216 ======================= Grid point 486 (92/144) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( 8.974 -0.906 -0.672) 9.044 2.872 ( 0.751 0.103 -1.157) 1.383 3.135 ( 0.966 4.176 -6.086) 7.444 3.199 ( -1.438 8.627 -3.235) 9.325 4.678 ( 9.805 -5.321 7.888) 13.663 4.774 ( 4.691 -5.861 6.742) 10.090 6.460 ( 8.337 5.263 -12.408) 15.848 6.604 ( 8.602 -9.074 -6.341) 14.019 6.924 ( 4.320 -9.503 -5.241) 11.681 7.147 ( 4.004 -3.962 0.499) 5.655 7.758 ( -5.900 -3.055 5.498) 8.624 7.963 ( -17.187 -21.509 1.967) 27.603 8.421 ( 6.994 2.828 1.546) 7.701 8.686 ( -6.236 -1.966 2.196) 6.898 9.655 ( 11.490 -2.333 -8.116) 14.260 10.051 ( -7.639 1.416 -2.599) 8.192 10.457 ( 3.054 6.841 0.608) 7.516 10.683 ( -5.809 15.271 3.806) 16.776 ======================= Grid point 487 (93/144) ======================= q-point: (-0.50 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.807 ( -6.321 -2.493 -3.319) 7.562 2.807 ( 6.321 -2.493 -3.319) 7.562 3.169 ( -1.942 7.581 -2.432) 8.195 3.169 ( 1.942 7.581 -2.432) 8.195 4.797 ( -2.448 -6.593 7.231) 10.087 4.797 ( 2.448 -6.593 7.231) 10.087 6.602 ( -5.654 4.447 -11.457) 13.528 6.602 ( 5.654 4.447 -11.457) 13.528 7.107 ( -9.097 -13.437 -1.413) 16.288 7.107 ( 9.097 -13.437 -1.413) 16.288 7.728 ( -5.077 -13.592 4.739) 15.263 7.728 ( 5.077 -13.592 4.739) 15.263 8.559 ( -6.938 0.831 2.459) 7.408 8.559 ( 6.938 0.831 2.459) 7.408 9.868 ( -10.493 -2.303 -7.207) 12.936 9.868 ( 10.493 -2.303 -7.207) 12.936 10.561 ( -6.477 13.775 3.273) 15.570 10.561 ( 6.477 13.775 3.273) 15.570 ======================= Grid point 498 (94/144) ======================= q-point: ( 0.21 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 8.935 8.935 10.433) 16.386 2.360 ( 12.460 12.460 12.344) 21.514 3.143 ( 1.397 1.397 -15.353) 15.479 3.302 ( 11.239 11.239 -6.089) 17.020 3.875 ( 10.033 10.033 5.811) 15.332 4.363 ( 5.863 5.863 4.781) 9.572 5.638 ( -4.663 -4.663 -1.071) 6.681 6.195 ( 4.082 4.082 -11.860) 13.190 6.836 ( 1.747 1.747 3.552) 4.327 6.965 ( 3.231 3.231 -4.834) 6.652 8.083 ( 1.545 1.545 9.815) 10.055 8.101 ( 3.016 3.016 -9.943) 10.819 8.878 ( -20.640 -20.640 1.113) 29.211 8.907 ( 2.080 2.080 -12.564) 12.903 9.004 ( 3.450 3.450 4.108) 6.378 10.021 ( 7.459 7.459 3.917) 11.253 10.794 ( -13.660 -13.660 2.681) 19.504 10.938 ( 6.197 6.197 3.592) 9.471 ======================= Grid point 499 (95/144) ======================= q-point: ( 0.29 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 7.607 6.492 7.449) 12.470 2.625 ( 13.669 7.289 8.979) 17.905 3.140 ( -1.060 -1.389 -14.428) 14.533 3.447 ( 2.938 14.118 -5.183) 15.323 4.078 ( 11.743 -3.433 4.654) 13.090 4.500 ( 7.142 6.070 6.840) 11.603 5.656 ( 6.453 -14.991 -0.914) 16.347 6.302 ( 6.868 6.682 -12.400) 15.671 6.887 ( 3.452 -0.075 4.250) 5.476 7.014 ( 1.821 4.128 -3.469) 5.691 8.038 ( -5.350 1.097 6.365) 8.387 8.159 ( -0.263 -3.466 -2.704) 4.403 8.428 ( -19.896 -19.927 -2.474) 28.268 8.889 ( -3.068 4.044 -7.862) 9.358 9.176 ( 10.526 -0.141 -0.460) 10.536 10.181 ( 7.741 9.019 3.986) 12.537 10.545 ( -10.897 -9.790 -1.169) 14.696 11.020 ( 2.270 8.909 3.665) 9.897 ======================= Grid point 500 (96/144) ======================= q-point: ( 0.36 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 7.017 2.910 3.742) 8.468 2.841 ( 6.959 4.205 3.567) 8.879 3.125 ( 0.709 -2.379 -10.938) 11.216 3.445 ( -2.118 13.107 -2.596) 13.528 4.317 ( 12.108 -9.162 4.930) 15.964 4.615 ( 4.595 1.363 6.788) 8.310 5.870 ( 15.034 -22.030 -1.012) 26.690 6.451 ( 8.184 8.456 -11.870) 16.715 6.945 ( 1.178 0.479 0.705) 1.454 7.046 ( 2.026 3.048 -0.963) 3.785 7.835 ( -20.827 -23.135 2.738) 31.249 7.921 ( -10.860 -5.168 6.915) 13.873 8.354 ( 5.147 1.564 -5.119) 7.426 8.815 ( -4.331 4.076 -5.284) 7.956 9.379 ( 10.348 -2.882 -3.364) 11.257 10.188 ( -8.405 -3.545 -1.518) 9.247 10.495 ( 6.769 7.186 0.899) 9.913 11.026 ( -1.555 11.228 3.446) 11.848 ======================= Grid point 501 (97/144) ======================= q-point: ( 0.43 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( 6.438 -0.035 -0.003) 6.439 2.862 ( -3.405 -0.765 -3.407) 4.877 3.199 ( 5.799 2.572 -3.608) 7.298 3.388 ( -3.591 9.575 -1.265) 10.304 4.523 ( 8.826 -10.227 5.665) 14.649 4.672 ( 1.079 -4.468 6.605) 8.047 6.213 ( 19.794 -25.076 -1.621) 31.988 6.605 ( 7.048 8.473 -10.587) 15.282 6.912 ( -3.996 3.177 -4.338) 6.699 7.032 ( -8.114 -9.462 -1.069) 12.510 7.495 ( -7.703 -19.845 6.110) 22.147 7.729 ( -10.011 -2.407 7.510) 12.744 8.475 ( 6.777 2.604 -3.035) 7.869 8.721 ( -5.417 3.709 -3.395) 7.391 9.578 ( 10.209 -4.886 -5.162) 12.440 9.987 ( -10.956 -6.689 -5.192) 13.847 10.667 ( 9.420 13.040 2.356) 16.258 10.962 ( -5.007 12.983 3.087) 14.254 ======================= Grid point 502 (98/144) ======================= q-point: (-0.50 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.766 ( -5.813 -1.608 -2.990) 6.731 2.766 ( 5.813 -1.608 -2.990) 6.731 3.306 ( -4.894 6.121 -1.514) 7.982 3.306 ( 4.894 6.121 -1.514) 7.982 4.647 ( -3.835 -8.556 6.268) 11.279 4.647 ( 3.835 -8.556 6.268) 11.279 6.591 ( -15.333 -15.911 -4.525) 22.555 6.591 ( 15.333 -15.911 -4.525) 22.555 6.843 ( -2.194 -1.948 -5.181) 5.954 6.843 ( 2.194 -1.948 -5.181) 5.954 7.545 ( -8.257 -5.761 7.547) 12.583 7.545 ( 8.257 -5.761 7.547) 12.583 8.605 ( -6.506 3.168 -2.399) 7.623 8.605 ( 6.506 3.168 -2.399) 7.623 9.778 ( -10.552 -6.200 -5.999) 13.630 9.778 ( 10.552 -6.200 -5.999) 13.630 10.837 ( -7.788 13.828 2.724) 16.102 10.837 ( 7.788 13.828 2.724) 16.102 ======================= Grid point 514 (99/144) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 4.827 4.827 5.427) 8.720 2.794 ( 9.696 9.696 8.162) 15.957 3.086 ( -3.443 -3.443 -13.221) 14.089 3.700 ( 9.047 9.047 -3.985) 13.401 3.994 ( -2.229 -2.229 3.950) 5.053 4.617 ( 4.537 4.537 6.332) 9.015 5.460 ( -4.387 -4.387 -0.629) 6.236 6.459 ( 9.248 9.248 -11.748) 17.581 6.902 ( 1.513 1.513 6.088) 6.453 7.090 ( 3.440 3.440 -1.620) 5.128 7.794 ( -27.107 -27.107 1.270) 38.357 8.014 ( -4.360 -4.360 12.276) 13.738 8.302 ( 2.259 2.259 -13.005) 13.392 8.934 ( -0.689 -0.689 -13.891) 13.925 9.217 ( 4.942 4.942 5.317) 8.781 10.235 ( -7.584 -7.584 -0.745) 10.751 10.495 ( 8.316 8.316 0.875) 11.793 11.152 ( 4.753 4.753 3.327) 7.500 ======================= Grid point 515 (100/144) ======================= q-point: ( 0.36 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( 4.163 2.473 2.823) 5.606 2.928 ( 0.014 4.462 -0.210) 4.467 3.069 ( 5.429 -2.653 -4.639) 7.618 3.692 ( -6.760 11.734 -1.003) 13.579 4.105 ( 10.826 -11.687 2.175) 16.079 4.649 ( -1.066 1.224 5.753) 5.978 5.497 ( 7.790 -15.502 -0.390) 17.354 6.645 ( 9.361 11.274 -10.289) 17.906 6.917 ( -2.953 -5.108 4.010) 7.133 7.128 ( -1.550 3.998 -1.349) 4.495 7.302 ( -17.782 -24.285 4.956) 30.504 7.885 ( -8.579 -2.296 9.968) 13.350 8.384 ( 5.714 1.560 -11.616) 13.039 8.881 ( -4.047 1.793 -11.269) 12.107 9.343 ( 7.324 -0.297 2.776) 7.838 10.037 ( -10.903 -9.770 -2.784) 14.902 10.708 ( 11.570 12.409 1.304) 17.016 11.204 ( 0.600 7.064 2.795) 7.620 ======================= Grid point 516 (101/144) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.653 ( 4.541 0.650 0.010) 4.588 2.853 ( -5.360 -0.079 -4.326) 6.888 3.230 ( 8.761 0.679 -0.045) 8.788 3.542 ( -7.969 5.728 -0.315) 9.819 4.314 ( 10.065 -10.309 3.061) 14.729 4.594 ( -4.316 -3.784 5.401) 7.881 5.736 ( 16.350 -22.885 -0.456) 28.129 6.580 ( -23.841 -24.361 -1.676) 34.127 6.832 ( 7.110 8.774 -5.770) 12.681 7.047 ( -3.174 5.288 0.533) 6.190 7.288 ( 7.533 -2.901 5.778) 9.927 7.694 ( -10.841 -1.146 7.306) 13.123 8.513 ( 7.292 1.037 -8.824) 11.494 8.785 ( -5.852 2.181 -8.753) 10.753 9.491 ( 7.944 -3.585 -0.196) 8.717 9.834 ( -9.971 -8.430 -3.151) 13.432 10.917 ( 9.734 12.123 1.328) 15.604 11.177 ( -3.316 9.141 2.197) 9.969 ======================= Grid point 517 (102/144) ======================= q-point: (-0.50 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.748 ( -5.270 -0.219 -2.491) 5.833 2.748 ( 5.270 -0.219 -2.491) 5.833 3.390 ( -7.884 2.282 -0.311) 8.214 3.390 ( 7.884 2.282 -0.311) 8.214 4.483 ( -7.221 -7.948 4.508) 11.647 4.483 ( 7.221 -7.948 4.508) 11.647 6.116 ( -22.466 -26.763 -0.715) 34.950 6.116 ( 22.466 -26.763 -0.715) 34.950 6.961 ( -5.706 8.596 -2.778) 10.685 6.961 ( 5.706 8.596 -2.778) 10.685 7.478 ( -11.099 -1.340 6.051) 12.713 7.478 ( 11.099 -1.340 6.051) 12.713 8.657 ( -7.289 1.583 -7.734) 10.745 8.657 ( 7.289 1.583 -7.734) 10.745 9.652 ( -8.811 -6.274 -2.308) 11.060 9.652 ( 8.811 -6.274 -2.308) 11.060 11.078 ( -6.826 10.891 1.661) 12.960 11.078 ( 6.826 10.891 1.661) 12.960 ======================= Grid point 530 (103/144) ======================= q-point: ( 0.36 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( 2.529 2.529 1.211) 3.775 2.940 ( -3.521 -3.521 -7.286) 8.826 3.100 ( 6.046 6.046 4.459) 9.644 3.784 ( -7.757 -7.757 2.657) 11.287 3.994 ( 6.154 6.154 -1.823) 8.892 4.632 ( -3.539 -3.539 4.754) 6.903 5.307 ( -3.430 -3.430 0.091) 4.851 6.574 ( -26.730 -26.730 -0.487) 37.805 6.871 ( 11.189 11.189 -8.139) 17.794 7.068 ( -0.125 -0.125 11.573) 11.574 7.226 ( 3.461 3.461 0.683) 4.943 7.819 ( -4.762 -4.762 7.835) 10.332 8.424 ( 2.969 2.969 -14.540) 15.135 8.873 ( -2.567 -2.567 -13.247) 13.736 9.373 ( 3.103 3.103 5.226) 6.824 9.847 ( -9.487 -9.487 -1.569) 13.508 10.938 ( 11.005 11.005 0.657) 15.577 11.300 ( 2.825 2.825 2.081) 4.505 ======================= Grid point 531 (104/144) ======================= q-point: ( 0.43 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.675 ( 3.648 1.730 -0.352) 4.053 2.853 ( -4.947 -0.186 -3.875) 6.287 3.238 ( 7.628 0.562 2.043) 7.917 3.580 ( -10.644 -2.386 1.098) 10.963 4.171 ( 9.792 -3.379 0.464) 10.369 4.518 ( -7.615 -4.409 3.881) 9.617 5.365 ( 8.930 -14.536 0.252) 17.062 6.058 ( -25.053 -26.565 -0.046) 36.515 7.033 ( 5.118 9.523 0.586) 10.827 7.115 ( 2.366 2.031 8.535) 9.086 7.313 ( 7.231 4.367 -0.721) 8.478 7.692 ( -8.373 0.882 2.691) 8.839 8.513 ( 6.213 -0.728 -13.337) 14.731 8.788 ( -5.974 -2.068 -12.530) 14.035 9.450 ( 4.657 -0.604 3.958) 6.141 9.680 ( -7.600 -7.063 0.046) 10.375 11.126 ( 8.265 9.353 0.530) 12.493 11.315 ( -1.216 5.069 1.394) 5.396 ======================= Grid point 532 (105/144) ======================= q-point: (-0.50 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( -4.771 1.122 -1.782) 5.215 2.757 ( 4.771 1.122 -1.782) 5.215 3.393 ( -8.639 -1.662 0.780) 8.832 3.393 ( 8.639 -1.662 0.780) 8.832 4.355 ( -9.022 -5.095 2.506) 10.660 4.355 ( 9.022 -5.095 2.506) 10.660 5.633 ( -18.333 -22.105 0.183) 28.719 5.633 ( 18.333 -22.105 0.183) 28.719 7.105 ( -2.599 5.303 6.113) 8.499 7.105 ( 2.599 5.303 6.113) 8.499 7.502 ( -10.771 4.137 -1.001) 11.582 7.502 ( 10.771 4.137 -1.001) 11.582 8.652 ( -7.653 -2.141 -12.158) 14.524 8.652 ( 7.653 -2.141 -12.158) 14.524 9.551 ( -5.840 -3.927 1.895) 7.288 9.551 ( 5.840 -3.927 1.895) 7.288 11.254 ( -4.940 7.285 0.832) 8.842 11.254 ( 4.940 7.285 0.832) 8.842 ======================= Grid point 546 (106/144) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.721 ( 3.025 3.025 -0.534) 4.311 2.835 ( -1.811 -1.811 -2.293) 3.437 3.267 ( 2.681 2.681 1.897) 4.240 3.474 ( -7.135 -7.135 1.236) 10.166 4.183 ( 3.710 3.710 0.003) 5.247 4.414 ( -6.311 -6.311 2.523) 9.275 5.202 ( -1.895 -1.895 0.543) 2.734 5.596 ( -20.442 -20.442 0.389) 28.912 7.133 ( 1.791 1.791 13.438) 13.675 7.162 ( 1.884 1.884 8.811) 9.205 7.446 ( 9.042 9.042 -7.028) 14.592 7.701 ( -1.207 -1.207 -3.149) 3.582 8.511 ( 1.490 1.490 -14.771) 14.921 8.708 ( -5.868 -5.868 -13.938) 16.221 9.461 ( 1.477 1.477 5.159) 5.566 9.569 ( -4.463 -4.463 2.800) 6.905 11.276 ( 6.081 6.081 0.222) 8.603 11.374 ( 1.132 1.132 0.750) 1.769 ======================= Grid point 547 (107/144) ======================= q-point: (-0.50 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( -3.215 1.427 -0.923) 3.637 2.785 ( 3.215 1.427 -0.923) 3.637 3.346 ( -5.516 -2.578 1.105) 6.188 3.346 ( 5.516 -2.578 1.105) 6.188 4.286 ( -6.402 -2.121 1.156) 6.842 4.286 ( 6.402 -2.121 1.156) 6.842 5.290 ( -10.636 -12.633 0.558) 16.523 5.290 ( 10.636 -12.633 0.558) 16.523 7.162 ( -1.157 1.177 12.826) 12.932 7.162 ( 1.157 1.177 12.826) 12.932 7.616 ( -7.368 6.262 -6.953) 11.910 7.616 ( 7.368 6.262 -6.953) 11.910 8.586 ( -5.862 -3.911 -14.296) 15.938 8.586 ( 5.862 -3.911 -14.296) 15.938 9.501 ( -2.685 -1.391 4.456) 5.385 9.501 ( 2.685 -1.391 4.456) 5.385 11.360 ( -2.581 3.618 0.330) 4.456 11.360 ( 2.581 3.618 0.330) 4.456 ======================= Grid point 569 (108/144) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( 0.000 0.000 -0.459) 0.459 2.801 ( 0.000 0.000 -0.459) 0.459 3.317 ( 0.000 0.000 1.002) 1.002 3.317 ( 0.000 0.000 1.002) 1.002 4.266 ( 0.000 0.000 0.740) 0.740 4.266 ( 0.000 0.000 0.740) 0.740 5.165 ( 0.000 0.000 0.654) 0.654 5.165 ( 0.000 0.000 0.654) 0.654 7.171 ( 0.000 0.000 14.248) 14.248 7.171 ( 0.000 0.000 14.248) 14.248 7.687 ( 0.000 0.000 -8.213) 8.213 7.687 ( 0.000 0.000 -8.213) 8.213 8.540 ( 0.000 0.000 -14.706) 14.706 8.540 ( 0.000 0.000 -14.706) 14.706 9.489 ( 0.000 0.000 5.125) 5.125 9.489 ( 0.000 0.000 5.125) 5.125 11.395 ( 0.000 0.000 0.164) 0.164 11.395 ( 0.000 0.000 0.164) 0.164 ======================= Grid point 675 (109/144) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 0.000 0.000 21.281) 21.281 1.672 ( 0.000 -0.000 21.281) 21.281 2.077 ( -0.000 0.000 -16.273) 16.273 2.077 ( 0.000 0.000 -16.273) 16.273 2.919 ( -0.000 -0.000 32.994) 32.994 3.881 ( -0.000 -0.000 -24.817) 24.817 5.985 ( 0.000 0.000 0.024) 0.024 5.985 ( 0.000 -0.000 0.024) 0.024 6.628 ( -0.000 -0.000 -0.845) 0.845 6.628 ( 0.000 0.000 -0.845) 0.845 8.137 ( 0.000 0.000 0.590) 0.590 8.137 ( 0.000 0.000 0.590) 0.590 8.255 ( 0.000 0.000 -0.011) 0.011 8.613 ( 0.000 0.000 -1.456) 1.456 9.126 ( -0.000 0.000 -0.017) 0.017 10.334 ( 0.000 0.000 0.036) 0.036 10.334 ( -0.000 0.000 0.036) 0.036 12.934 ( -0.000 0.000 1.189) 1.189 ======================= Grid point 676 (110/144) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 8.554 0.000 19.173) 20.994 1.778 ( 9.750 0.000 22.345) 24.380 2.134 ( 5.709 0.000 -14.903) 15.960 2.204 ( 11.940 0.000 -17.439) 21.134 3.014 ( 10.194 0.000 29.819) 31.514 3.881 ( 0.612 0.000 -22.602) 22.610 6.049 ( 6.075 0.000 -0.697) 6.115 6.055 ( 7.102 0.000 0.111) 7.103 6.507 ( -11.356 0.000 -0.624) 11.373 6.648 ( 1.989 0.000 -1.016) 2.233 7.949 ( -12.077 0.000 -0.322) 12.081 8.128 ( -0.876 0.000 0.628) 1.078 8.362 ( 6.396 0.000 0.968) 6.469 8.637 ( 2.038 0.000 -2.111) 2.934 9.327 ( 17.205 0.000 -0.296) 17.208 10.297 ( -3.838 0.000 0.037) 3.838 10.353 ( 1.763 0.000 0.121) 1.767 12.678 ( -24.335 0.000 3.417) 24.574 ======================= Grid point 677 (111/144) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( 13.111 0.000 14.130) 19.276 1.991 ( 11.120 0.000 23.565) 26.057 2.287 ( 9.635 0.000 -11.254) 14.815 2.475 ( 14.497 0.000 -20.106) 24.788 3.321 ( 20.967 0.000 23.313) 31.354 3.937 ( 5.949 0.000 -17.580) 18.559 6.190 ( 5.577 0.000 -0.309) 5.585 6.253 ( 13.026 0.000 0.549) 13.037 6.260 ( -10.150 0.000 -2.719) 10.508 6.705 ( 3.996 0.000 -1.686) 4.337 7.749 ( -8.135 0.000 -1.246) 8.230 8.104 ( -1.540 0.000 0.756) 1.715 8.496 ( 7.390 0.000 3.167) 8.040 8.677 ( 2.086 0.000 -4.500) 4.960 9.668 ( 16.163 0.000 0.269) 16.166 10.186 ( -7.592 0.000 0.039) 7.592 10.392 ( 1.994 0.000 0.285) 2.014 12.104 ( -32.242 0.000 5.325) 32.679 ======================= Grid point 678 (112/144) ======================= q-point: ( 0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 9.631 0.000 20.133) 22.318 2.240 ( 13.648 0.000 8.411) 16.031 2.490 ( 10.954 0.000 -6.642) 12.810 2.723 ( 10.402 0.000 -20.615) 23.091 3.781 ( 25.025 0.000 18.102) 30.886 4.129 ( 13.939 0.000 -11.927) 18.346 6.035 ( -7.910 0.000 -2.515) 8.300 6.368 ( 7.835 0.000 -3.031) 8.401 6.542 ( 16.170 0.000 2.199) 16.318 6.804 ( 6.378 0.000 -3.694) 7.371 7.639 ( -3.112 0.000 -1.424) 3.423 8.072 ( -1.543 0.000 1.013) 1.846 8.599 ( 1.417 0.000 5.253) 5.441 8.761 ( 8.345 0.000 -6.872) 10.811 9.925 ( 10.279 0.000 1.832) 10.441 10.004 ( -11.170 0.000 0.044) 11.170 10.419 ( 0.492 0.000 0.440) 0.660 11.495 ( -29.785 0.000 4.004) 30.053 ======================= Grid point 679 (113/144) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( 8.679 0.000 13.036) 15.661 2.491 ( 12.012 0.000 3.998) 12.660 2.694 ( 9.619 0.000 -2.919) 10.052 2.871 ( 5.010 0.000 -16.813) 17.544 4.241 ( 21.819 0.000 11.918) 24.861 4.459 ( 18.928 0.000 -5.144) 19.615 5.952 ( -0.653 0.000 -4.557) 4.604 6.487 ( 3.865 0.000 -3.575) 5.265 6.829 ( 11.707 0.000 5.857) 13.091 6.975 ( 12.144 0.000 -7.800) 14.433 7.633 ( 2.612 0.000 -0.838) 2.743 8.057 ( 0.429 0.000 1.390) 1.454 8.570 ( -3.531 0.000 2.115) 4.116 8.976 ( 12.811 0.000 -3.840) 13.374 9.755 ( -14.458 0.000 0.054) 14.458 10.071 ( 5.038 0.000 3.850) 6.340 10.406 ( -1.817 0.000 0.632) 1.924 10.966 ( -24.653 0.000 0.751) 24.664 ======================= Grid point 680 (114/144) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( 8.279 0.000 6.030) 10.242 2.700 ( 9.394 0.000 1.600) 9.530 2.850 ( 6.321 0.000 -0.922) 6.388 2.925 ( 0.816 0.000 -11.207) 11.237 4.620 ( 17.262 0.000 6.149) 18.325 4.802 ( 15.135 0.000 0.408) 15.140 6.000 ( 5.235 0.000 -5.684) 7.727 6.508 ( -1.607 0.000 -4.369) 4.655 7.007 ( 7.895 0.000 3.145) 8.499 7.215 ( 9.956 0.000 -5.246) 11.253 7.739 ( 8.007 0.000 -0.024) 8.007 8.122 ( 7.290 0.000 1.495) 7.442 8.475 ( -6.271 0.000 1.089) 6.365 9.239 ( 14.212 0.000 -2.447) 14.421 9.447 ( -17.274 0.000 0.075) 17.275 10.127 ( 0.754 0.000 7.022) 7.063 10.350 ( -3.819 0.000 0.871) 3.917 10.544 ( -18.605 0.000 -4.292) 19.093 ======================= Grid point 681 (115/144) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( 7.676 0.000 0.921) 7.731 2.851 ( 6.089 0.000 0.593) 6.118 2.906 ( -2.780 0.000 -6.452) 7.025 2.933 ( 2.113 0.000 -0.122) 2.116 4.900 ( 11.234 0.000 3.744) 11.842 5.013 ( 6.261 0.000 2.302) 6.671 6.135 ( 8.172 0.000 -5.874) 10.064 6.434 ( -5.779 0.000 -5.044) 7.670 7.151 ( 6.884 0.000 1.069) 6.966 7.315 ( 0.534 0.000 -2.596) 2.651 7.926 ( 10.778 0.000 0.506) 10.790 8.328 ( -8.807 0.000 0.829) 8.846 8.355 ( 16.216 0.000 0.844) 16.238 9.091 ( -19.273 0.000 0.135) 19.273 9.520 ( 14.649 0.000 -0.975) 14.682 10.059 ( -9.859 0.000 9.615) 13.772 10.258 ( -4.099 0.000 -4.458) 6.057 10.305 ( -5.247 0.000 -3.648) 6.391 ======================= Grid point 682 (116/144) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( -5.846 0.000 -2.780) 6.473 2.821 ( 5.846 0.000 -2.780) 6.473 2.932 ( -2.182 0.000 0.203) 2.192 2.932 ( 2.182 0.000 0.203) 2.192 5.042 ( -3.138 0.000 2.894) 4.269 5.042 ( 3.138 0.000 2.894) 4.269 6.297 ( -8.053 0.000 -5.553) 9.782 6.297 ( 8.053 0.000 -5.553) 9.782 7.266 ( -4.751 0.000 -0.602) 4.789 7.266 ( 4.751 0.000 -0.602) 4.789 8.138 ( -10.701 0.000 0.734) 10.726 8.138 ( 10.701 0.000 0.734) 10.726 8.711 ( -19.629 0.000 0.324) 19.632 8.711 ( 19.629 0.000 0.324) 19.632 9.803 ( -14.511 0.000 2.069) 14.658 9.803 ( 14.511 0.000 2.069) 14.658 10.245 ( -1.548 0.000 -1.939) 2.481 10.245 ( 1.548 0.000 -1.939) 2.481 ======================= Grid point 691 (117/144) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 7.599 7.599 18.842) 21.692 1.868 ( 8.298 8.298 20.990) 24.048 2.239 ( 8.124 8.124 -14.374) 18.401 2.279 ( 9.073 9.073 -16.756) 21.104 3.101 ( 9.261 9.261 26.523) 29.580 3.894 ( 1.722 1.722 -20.334) 20.479 5.933 ( -2.627 -2.627 -0.141) 3.718 6.248 ( 9.805 9.805 0.410) 13.873 6.409 ( -8.043 -8.043 -2.528) 11.653 6.672 ( 2.127 2.127 -0.569) 3.061 7.963 ( -4.063 -4.063 0.819) 5.805 7.985 ( -3.588 -3.588 -0.880) 5.150 8.488 ( 7.705 7.705 1.150) 10.957 8.652 ( 1.328 1.328 -2.386) 3.036 9.451 ( 11.533 11.533 -0.256) 16.313 10.171 ( -8.420 -8.420 0.016) 11.908 10.453 ( 5.631 5.631 0.227) 7.966 12.459 ( -20.889 -20.889 4.601) 29.898 ======================= Grid point 692 (118/144) ======================= q-point: ( 0.14 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 11.930 5.777 16.001) 20.778 2.056 ( 10.435 6.095 19.293) 22.766 2.401 ( 9.292 10.937 -10.443) 17.749 2.524 ( 13.496 4.758 -18.499) 23.388 3.380 ( 19.260 6.249 19.908) 28.396 3.967 ( 6.330 3.252 -14.996) 16.599 5.961 ( 5.430 -12.121 -0.451) 13.289 6.180 ( -10.417 -5.597 -0.543) 11.838 6.483 ( 10.314 11.106 -2.868) 15.426 6.727 ( 3.590 2.021 -0.713) 4.181 7.815 ( -5.863 6.190 -1.047) 8.590 8.030 ( 2.831 -5.231 0.663) 5.984 8.610 ( 4.568 8.715 2.572) 10.171 8.684 ( 2.693 0.951 -4.323) 5.181 9.707 ( 13.308 4.022 0.450) 13.910 9.988 ( -10.475 -14.509 -0.020) 17.895 10.546 ( 3.864 9.968 0.450) 10.700 11.957 ( -28.840 -14.412 5.315) 32.675 ======================= Grid point 693 (119/144) ======================= q-point: ( 0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 9.087 4.334 18.749) 21.281 2.293 ( 13.233 5.015 8.342) 16.427 2.593 ( 10.131 9.760 -5.908) 15.258 2.750 ( 9.211 2.861 -19.556) 21.805 3.812 ( 23.980 2.920 15.259) 28.573 4.151 ( 12.677 2.657 -9.651) 16.153 6.013 ( -5.922 -1.967 -2.743) 6.816 6.128 ( 11.067 -17.084 -0.926) 20.376 6.667 ( 8.291 7.103 -1.562) 11.029 6.812 ( 5.202 1.054 -1.553) 5.530 7.751 ( -0.728 9.228 -1.776) 9.425 8.073 ( 1.489 0.624 1.611) 2.281 8.633 ( -1.424 2.287 1.091) 2.907 8.803 ( 9.013 4.806 -3.479) 10.790 9.761 ( -12.655 -19.064 0.299) 22.884 9.935 ( 9.634 0.888 1.461) 9.785 10.597 ( 1.240 12.773 0.733) 12.854 11.401 ( -27.641 -9.318 3.699) 29.403 ======================= Grid point 694 (120/144) ======================= q-point: ( 0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 7.916 3.045 12.778) 15.337 2.538 ( 11.730 4.502 4.011) 13.189 2.779 ( 8.700 7.787 -2.845) 12.018 2.879 ( 4.404 1.481 -16.198) 16.851 4.260 ( 21.402 1.478 11.569) 24.373 4.445 ( 16.926 -0.824 -5.194) 17.724 5.961 ( 0.559 1.111 -4.551) 4.718 6.356 ( 11.150 -14.428 -1.600) 18.305 6.804 ( 6.448 -1.186 -0.397) 6.568 6.926 ( 6.420 -0.837 -2.398) 6.904 7.779 ( 2.986 10.213 -1.501) 10.746 8.100 ( 2.147 4.506 2.014) 5.383 8.575 ( -4.487 0.369 0.140) 4.504 9.011 ( 12.023 3.525 -2.642) 12.805 9.496 ( -14.405 -21.609 0.026) 25.970 10.084 ( 5.756 1.319 3.332) 6.780 10.591 ( -1.831 14.362 1.054) 14.517 10.905 ( -23.389 -6.210 0.506) 24.204 ======================= Grid point 695 (121/144) ======================= q-point: ( 0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 7.256 1.369 6.272) 9.688 2.737 ( 8.489 3.382 1.296) 9.229 2.909 ( 3.531 2.131 -5.687) 7.025 2.941 ( 3.380 5.419 -6.017) 8.774 4.625 ( 16.241 0.307 6.653) 17.554 4.762 ( 14.509 -3.875 -0.294) 15.020 6.026 ( 5.717 2.718 -5.515) 8.395 6.496 ( 2.186 -2.805 -3.512) 4.998 6.956 ( 9.754 -10.988 1.693) 14.790 7.060 ( 7.436 -3.951 -3.429) 9.092 7.827 ( 1.485 5.915 -0.006) 6.099 8.196 ( 8.295 6.139 1.519) 10.431 8.456 ( -8.006 -2.356 -0.080) 8.346 9.186 ( -9.579 -16.515 2.756) 19.290 9.285 ( 8.223 -1.654 -4.939) 9.733 10.160 ( 1.897 3.370 6.641) 7.685 10.482 ( -15.078 0.513 -2.681) 15.323 10.550 ( -6.919 10.180 -0.623) 12.325 ======================= Grid point 696 (122/144) ======================= q-point: ( 0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( 6.541 -0.593 1.284) 6.693 2.838 ( 0.870 -1.418 -2.512) 3.013 2.947 ( 2.638 4.230 -3.126) 5.884 3.002 ( 1.727 6.673 -0.448) 6.907 4.885 ( 10.263 -1.651 4.019) 11.145 4.971 ( 6.560 -4.306 2.036) 8.107 6.165 ( 8.217 3.196 -5.692) 10.495 6.458 ( -5.122 2.346 -4.783) 7.390 7.139 ( 7.798 -4.500 2.229) 9.275 7.202 ( 6.052 -8.597 -3.530) 11.090 7.868 ( 4.294 -3.181 0.963) 5.430 8.261 ( -11.585 -7.777 0.300) 13.956 8.406 ( 12.318 3.344 1.002) 12.803 8.920 ( -13.920 -13.740 1.349) 19.606 9.536 ( 13.745 0.806 -2.689) 14.029 10.070 ( -12.508 -0.132 5.563) 13.690 10.302 ( -0.265 4.606 -4.725) 6.604 10.447 ( -5.220 13.442 0.660) 14.435 ======================= Grid point 697 (123/144) ======================= q-point: (-0.50 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( -4.648 -2.261 -2.101) 5.580 2.791 ( 4.648 -2.261 -2.101) 5.580 3.000 ( -1.839 6.050 -0.369) 6.334 3.000 ( 1.839 6.050 -0.369) 6.334 5.010 ( -2.426 -3.322 2.946) 5.059 5.010 ( 2.426 -3.322 2.946) 5.060 6.326 ( -7.970 3.128 -5.388) 10.116 6.326 ( 7.970 3.128 -5.388) 10.116 7.241 ( -2.205 -3.356 -0.515) 4.048 7.241 ( 2.205 -3.356 -0.515) 4.048 8.026 ( -11.436 -10.672 0.595) 15.653 8.026 ( 11.436 -10.672 0.595) 15.653 8.657 ( -13.303 -4.140 1.230) 13.986 8.657 ( 13.303 -4.140 1.230) 13.986 9.803 ( -13.932 -0.741 -0.582) 13.964 9.803 ( 13.932 -0.741 -0.582) 13.964 10.353 ( -4.178 10.502 -0.191) 11.304 10.353 ( 4.178 10.502 -0.191) 11.304 ======================= Grid point 707 (124/144) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 10.263 10.263 12.642) 19.248 2.198 ( 8.145 8.145 17.930) 21.311 2.635 ( 7.657 7.657 -16.146) 19.441 2.662 ( 12.839 12.839 -9.070) 20.297 3.567 ( 13.090 13.090 12.541) 22.360 4.070 ( 7.393 7.393 -8.713) 13.610 5.795 ( -4.259 -4.259 -0.422) 6.038 6.062 ( -5.661 -5.661 -2.335) 8.340 6.667 ( 7.990 7.990 -2.921) 11.671 6.777 ( 3.070 3.070 0.325) 4.354 7.908 ( -0.385 -0.385 -2.469) 2.528 8.002 ( 5.751 5.751 1.945) 8.362 8.680 ( 0.064 0.064 -4.203) 4.204 8.790 ( 7.662 7.662 1.733) 10.974 9.683 ( -16.720 -16.720 -0.035) 23.645 9.820 ( 7.415 7.415 0.988) 10.533 10.717 ( 7.390 7.390 0.758) 10.479 11.594 ( -21.730 -21.730 4.610) 31.074 ======================= Grid point 708 (125/144) ======================= q-point: ( 0.21 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 7.349 6.831 15.826) 18.738 2.419 ( 12.303 7.794 8.435) 16.830 2.762 ( 5.811 4.483 -13.731) 15.570 2.893 ( 9.876 13.751 -8.491) 18.940 3.879 ( 18.549 3.864 7.616) 20.420 4.249 ( 10.815 7.563 -3.140) 13.565 5.807 ( 5.382 -14.050 -0.390) 15.051 5.989 ( -1.490 -0.528 -3.991) 4.293 6.791 ( 4.659 5.951 -2.421) 7.936 6.846 ( 4.166 2.328 0.792) 4.837 7.895 ( 0.471 4.244 -3.020) 5.230 8.133 ( 5.722 5.900 3.059) 8.769 8.662 ( -2.176 0.872 -4.607) 5.169 8.933 ( 7.665 7.474 0.836) 10.739 9.348 ( -17.587 -22.923 -0.054) 28.893 9.978 ( 8.484 3.926 1.855) 9.531 10.826 ( 3.810 10.375 1.051) 11.102 11.157 ( -22.644 -15.212 2.746) 27.417 ======================= Grid point 709 (126/144) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 6.028 4.830 11.902) 14.189 2.648 ( 10.783 6.514 4.321) 13.319 2.853 ( 3.603 0.311 -12.657) 13.164 3.045 ( 6.119 14.462 -4.831) 16.430 4.253 ( 19.089 -3.158 6.105) 20.288 4.473 ( 11.955 4.558 -0.727) 12.815 5.979 ( 9.823 -12.507 -0.375) 15.908 6.019 ( 6.496 -4.087 -5.102) 9.215 6.840 ( 0.364 4.424 -2.449) 5.069 6.942 ( 5.653 1.640 1.011) 5.972 7.925 ( 1.907 4.788 -2.089) 5.561 8.212 ( 3.009 5.738 3.516) 7.371 8.574 ( -7.827 -1.108 -3.626) 8.697 9.022 ( -14.062 -23.449 0.278) 27.343 9.107 ( 9.441 3.583 -1.514) 10.211 10.137 ( 7.745 4.685 3.130) 9.577 10.737 ( -20.370 -10.592 -0.129) 22.960 10.864 ( 0.046 12.768 1.252) 12.829 ======================= Grid point 710 (127/144) ======================= q-point: ( 0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 4.945 2.484 6.733) 8.716 2.796 ( 3.277 1.667 -2.386) 4.383 2.932 ( 5.742 2.533 -5.866) 8.591 3.136 ( 3.261 12.563 -1.689) 13.089 4.588 ( 14.971 -6.337 5.637) 17.206 4.696 ( 10.532 -0.776 0.080) 10.560 6.110 ( 7.166 5.951 -4.898) 10.524 6.278 ( 15.139 -19.725 -1.526) 24.911 6.819 ( -1.713 1.187 -2.626) 3.353 7.059 ( 6.166 0.822 0.798) 6.271 7.927 ( -2.416 4.331 0.883) 5.037 8.278 ( -0.053 -2.424 3.002) 3.859 8.345 ( -10.533 -8.087 -2.739) 13.559 8.815 ( -7.175 -15.215 -0.556) 16.831 9.315 ( 11.232 2.049 -2.435) 11.674 10.250 ( -0.504 4.177 7.065) 8.222 10.402 ( -9.654 -3.571 -5.859) 11.844 10.830 ( -3.400 14.468 1.314) 14.920 ======================= Grid point 711 (128/144) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( 4.258 -0.078 2.007) 4.708 2.800 ( -1.769 -2.325 -4.325) 5.219 3.054 ( 5.809 6.249 -1.237) 8.621 3.169 ( 0.115 10.024 -0.536) 10.039 4.817 ( 8.447 -6.977 4.586) 11.877 4.861 ( 5.945 -5.401 1.191) 8.120 6.264 ( 8.428 7.086 -5.108) 12.138 6.487 ( 2.892 -2.970 -3.468) 5.405 6.857 ( 8.724 -14.178 -1.369) 16.703 7.154 ( 2.388 -2.251 0.223) 3.290 7.847 ( -4.726 0.453 2.427) 5.332 7.990 ( -15.592 -19.550 0.629) 25.014 8.442 ( 7.927 0.194 0.419) 7.941 8.702 ( -5.339 -7.199 -0.116) 8.964 9.534 ( 11.430 -0.913 -2.909) 11.830 10.023 ( -14.365 -4.508 -0.394) 15.061 10.461 ( 7.193 11.185 -0.058) 13.298 10.737 ( -6.024 15.209 1.253) 16.407 ======================= Grid point 712 (129/144) ======================= q-point: (-0.50 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( -3.427 -2.074 -1.682) 4.345 2.747 ( 3.427 -2.074 -1.682) 4.345 3.141 ( -3.054 7.966 -0.482) 8.545 3.141 ( 3.054 7.966 -0.482) 8.545 4.910 ( -1.071 -7.033 2.883) 7.676 4.910 ( 1.071 -7.033 2.883) 7.676 6.420 ( -7.062 6.370 -4.779) 10.644 6.420 ( 7.062 6.370 -4.779) 10.644 7.085 ( -10.174 -13.978 -0.584) 17.298 7.085 ( 10.174 -13.978 -0.584) 17.298 7.804 ( -2.465 -9.679 2.049) 10.196 7.804 ( 2.465 -9.679 2.049) 10.196 8.588 ( -6.755 -2.895 0.431) 7.362 8.588 ( 6.755 -2.895 0.431) 7.362 9.763 ( -12.450 -3.186 -2.491) 13.090 9.763 ( 12.450 -3.186 -2.491) 13.090 10.605 ( -7.380 14.366 0.995) 16.181 10.605 ( 7.380 14.366 0.995) 16.181 ======================= Grid point 723 (130/144) ======================= q-point: ( 0.21 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 5.830 5.830 12.990) 15.385 2.593 ( 9.961 9.961 7.559) 15.988 2.818 ( 1.924 1.924 -14.543) 14.796 3.171 ( 12.840 12.840 -4.864) 18.798 3.975 ( 6.720 6.720 2.838) 9.918 4.426 ( 9.769 9.769 1.294) 13.876 5.620 ( -4.600 -4.600 -0.506) 6.525 6.013 ( 3.168 3.168 -4.573) 6.402 6.896 ( 4.578 4.578 -1.677) 6.687 6.899 ( 3.185 3.185 1.872) 4.878 7.943 ( 1.957 1.957 -4.149) 4.987 8.246 ( 4.268 4.268 5.219) 7.979 8.672 ( -0.223 -0.223 -7.733) 7.739 8.886 ( -23.921 -23.921 0.073) 33.830 9.070 ( 6.442 6.442 1.677) 9.263 10.095 ( 7.980 7.980 2.160) 11.491 10.836 ( -17.105 -17.105 1.082) 24.214 10.991 ( 6.301 6.301 1.318) 9.008 ======================= Grid point 724 (131/144) ======================= q-point: ( 0.29 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( 3.918 4.121 10.446) 11.894 2.779 ( 7.018 6.604 2.431) 9.938 2.852 ( 3.509 0.183 -10.376) 10.954 3.350 ( 5.510 16.059 -3.144) 17.266 4.156 ( 11.737 -6.047 2.159) 13.378 4.597 ( 7.505 7.156 2.254) 10.612 5.640 ( 6.543 -14.857 -0.431) 16.240 6.111 ( 6.843 7.120 -4.841) 10.998 6.947 ( 0.956 5.741 -0.097) 5.821 6.979 ( 4.471 2.471 1.026) 5.211 7.988 ( 2.321 2.173 -3.299) 4.582 8.276 ( -1.917 -0.157 6.725) 6.994 8.391 ( -23.091 -21.943 -1.572) 31.893 8.686 ( -0.852 -4.735 -7.641) 9.029 9.201 ( 7.303 4.711 1.114) 8.762 10.271 ( 9.242 8.640 3.299) 13.075 10.510 ( -15.584 -12.082 -1.657) 19.788 11.074 ( 2.208 8.816 1.340) 9.186 ======================= Grid point 725 (132/144) ======================= q-point: ( 0.36 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( 2.543 1.943 6.841) 7.553 2.800 ( -1.502 -0.316 -7.562) 7.717 3.008 ( 9.142 4.497 -0.029) 10.188 3.399 ( 0.086 14.106 -1.351) 14.171 4.400 ( 12.583 -12.013 2.318) 17.550 4.713 ( 4.573 1.569 2.326) 5.366 5.852 ( 14.667 -21.503 -0.528) 26.034 6.267 ( 8.859 9.793 -4.713) 14.022 6.924 ( -3.263 7.837 -1.333) 8.593 7.066 ( 3.574 -0.448 1.345) 3.845 7.893 ( -20.872 -25.292 2.476) 32.885 8.003 ( -5.048 1.557 0.445) 5.301 8.307 ( 3.377 -2.600 0.722) 4.323 8.664 ( -1.556 -2.714 -6.225) 6.967 9.351 ( 8.026 1.806 -0.180) 8.229 10.180 ( -14.449 -8.519 0.215) 16.775 10.500 ( 10.256 10.641 -0.096) 14.780 11.078 ( -1.800 10.856 1.268) 11.077 ======================= Grid point 726 (133/144) ======================= q-point: ( 0.43 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.674 ( 2.064 -0.019 2.655) 3.363 2.760 ( -2.381 -1.330 -5.072) 5.759 3.168 ( 7.297 5.137 -0.187) 8.926 3.369 ( -2.981 10.047 -0.454) 10.490 4.616 ( 9.210 -12.487 2.478) 15.713 4.770 ( 1.076 -4.702 2.392) 5.384 6.183 ( 18.804 -23.473 -0.916) 30.090 6.438 ( 8.222 10.516 -4.329) 14.033 6.833 ( -5.592 7.691 -2.257) 9.773 7.023 ( -10.886 -13.461 -0.072) 17.312 7.608 ( -4.182 -15.709 3.488) 16.626 7.864 ( -9.158 0.405 4.116) 10.049 8.417 ( 6.803 -2.614 -1.781) 7.502 8.621 ( -3.052 -2.232 -4.125) 5.595 9.511 ( 8.626 -1.163 -1.318) 8.804 9.914 ( -12.666 -6.327 -1.631) 14.252 10.700 ( 9.943 12.741 0.730) 16.178 11.008 ( -5.325 12.393 1.124) 13.535 ======================= Grid point 727 (134/144) ======================= q-point: (-0.50 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.715 ( -2.246 -1.193 -1.424) 2.915 2.715 ( 2.246 -1.193 -1.424) 2.915 3.289 ( -5.199 6.857 -0.268) 8.610 3.289 ( 5.199 6.857 -0.268) 8.610 4.745 ( -3.952 -9.696 2.475) 10.759 4.745 ( 3.952 -9.696 2.475) 10.759 6.502 ( -7.860 -6.153 -2.784) 10.363 6.502 ( 7.860 -6.153 -2.784) 10.363 6.775 ( -5.260 -8.249 -1.395) 9.882 6.775 ( 5.260 -8.249 -1.395) 9.882 7.683 ( -8.462 -3.700 4.257) 10.169 7.683 ( 8.462 -3.700 4.257) 10.169 8.540 ( -5.433 -2.280 -2.606) 6.442 8.540 ( 5.433 -2.280 -2.606) 6.442 9.692 ( -10.285 -3.843 -1.967) 11.155 9.692 ( 10.285 -3.843 -1.967) 11.155 10.876 ( -8.110 13.143 0.953) 15.473 10.876 ( 8.110 13.143 0.953) 15.473 ======================= Grid point 739 (135/144) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 1.786 1.786 7.904) 8.298 2.829 ( -0.529 -0.529 -10.727) 10.753 2.937 ( 7.604 7.604 4.183) 11.538 3.624 ( 10.345 10.345 -2.365) 14.820 4.056 ( -2.420 -2.420 1.616) 3.785 4.714 ( 4.023 4.023 2.420) 6.182 5.450 ( -4.090 -4.090 -0.293) 5.791 6.280 ( 10.034 10.034 -4.531) 14.896 7.012 ( 1.894 1.894 3.276) 4.232 7.061 ( 4.164 4.164 -0.890) 5.956 7.843 ( -25.499 -25.499 3.105) 36.194 8.062 ( 0.949 0.949 -8.323) 8.430 8.246 ( -3.903 -3.903 8.781) 10.372 8.658 ( -0.723 -0.723 -10.322) 10.372 9.293 ( 4.908 4.908 1.784) 7.167 10.239 ( -12.311 -12.311 0.543) 17.419 10.499 ( 11.124 11.124 -0.154) 15.733 11.203 ( 4.427 4.427 1.255) 6.385 ======================= Grid point 740 (136/144) ======================= q-point: ( 0.36 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( 0.733 -0.040 4.278) 4.341 2.806 ( -1.841 0.770 -6.693) 6.984 3.091 ( 7.983 4.095 2.066) 9.206 3.669 ( -4.652 13.449 -0.811) 14.254 4.144 ( 10.393 -13.949 1.130) 17.432 4.737 ( -1.347 0.406 2.228) 2.635 5.490 ( 7.832 -14.949 -0.198) 16.877 6.486 ( 10.714 12.548 -4.068) 16.994 6.978 ( -9.858 -10.870 1.477) 14.748 7.096 ( -1.216 7.763 -1.206) 7.950 7.421 ( -11.545 -17.715 4.631) 21.646 8.042 ( -6.647 1.572 1.760) 7.054 8.219 ( 4.054 -5.934 -0.634) 7.215 8.636 ( -1.667 -1.104 -9.299) 9.512 9.392 ( 5.296 2.527 1.339) 6.019 10.001 ( -11.802 -9.431 -0.739) 15.125 10.726 ( 11.621 11.954 0.395) 16.677 11.247 ( 0.151 6.549 1.074) 6.639 ======================= Grid point 741 (137/144) ======================= q-point: ( 0.43 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( 1.421 -0.457 1.187) 1.908 2.759 ( -2.803 1.053 -3.501) 4.607 3.242 ( 7.661 2.493 0.609) 8.080 3.538 ( -7.670 6.780 -0.104) 10.238 4.365 ( 11.132 -12.541 1.346) 16.822 4.677 ( -4.726 -4.911 2.080) 7.126 5.728 ( 16.190 -22.045 -0.253) 27.353 6.544 ( -19.178 -16.981 -1.276) 25.647 6.739 ( 4.741 4.121 -2.253) 6.673 7.029 ( -5.318 11.109 -1.151) 12.370 7.434 ( 7.763 -4.054 5.454) 10.317 7.854 ( -11.389 -1.439 5.728) 12.829 8.348 ( 7.739 -4.293 -4.976) 10.153 8.586 ( -3.647 -1.917 -7.417) 8.484 9.499 ( 5.830 -0.014 0.443) 5.847 9.791 ( -9.761 -6.144 -0.932) 11.572 10.936 ( 9.922 11.386 0.479) 15.110 11.211 ( -3.785 8.498 0.849) 9.342 ======================= Grid point 742 (138/144) ======================= q-point: (-0.50 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( -2.555 0.305 -1.173) 2.828 2.705 ( 2.555 0.305 -1.173) 2.828 3.389 ( -7.588 3.160 0.087) 8.220 3.389 ( 7.588 3.160 0.087) 8.220 4.553 ( -8.105 -9.529 1.788) 12.637 4.553 ( 8.105 -9.529 1.788) 12.637 6.103 ( -22.110 -25.507 -0.386) 33.759 6.103 ( 22.110 -25.507 -0.386) 33.759 6.897 ( -8.071 12.201 -2.119) 14.782 6.897 ( 8.071 12.201 -2.119) 14.782 7.628 ( -11.451 -2.418 5.653) 12.997 7.628 ( 11.451 -2.418 5.653) 12.997 8.489 ( -6.368 -3.184 -5.928) 9.265 8.489 ( 6.368 -3.184 -5.928) 9.265 9.625 ( -7.410 -2.919 -0.476) 7.978 9.625 ( 7.410 -2.919 -0.476) 7.978 11.103 ( -7.204 10.164 0.634) 12.474 11.103 ( 7.204 10.164 0.634) 12.474 ======================= Grid point 755 (139/144) ======================= q-point: ( 0.36 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( 0.369 0.369 1.379) 1.475 2.813 ( -0.383 -0.383 -3.896) 3.933 3.172 ( 4.529 4.529 1.930) 6.690 3.828 ( -8.418 -8.418 1.203) 11.966 3.964 ( 7.186 7.186 -0.795) 10.194 4.705 ( -4.203 -4.203 1.876) 6.234 5.308 ( -3.153 -3.153 0.033) 4.460 6.567 ( -26.566 -26.566 -0.144) 37.571 6.740 ( 13.090 13.090 -3.462) 18.833 7.221 ( 4.018 4.018 -0.596) 5.713 7.295 ( 1.352 1.352 7.695) 7.929 8.006 ( -7.577 -7.577 7.803) 13.256 8.158 ( 2.420 2.420 -8.530) 9.191 8.604 ( -2.451 -2.451 -9.750) 10.348 9.447 ( 3.086 3.086 1.761) 4.707 9.827 ( -8.327 -8.327 -0.379) 11.782 10.948 ( 10.729 10.729 0.232) 15.175 11.332 ( 2.270 2.270 0.822) 3.314 ======================= Grid point 756 (140/144) ======================= q-point: ( 0.43 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( 2.204 1.158 -0.006) 2.490 2.785 ( -2.439 1.257 -1.965) 3.375 3.272 ( 5.877 0.912 0.924) 6.019 3.598 ( -11.467 -1.468 0.510) 11.572 4.181 ( 11.626 -4.920 0.306) 12.628 4.578 ( -8.406 -5.496 1.545) 10.161 5.369 ( 8.940 -14.105 0.098) 16.700 6.058 ( -24.799 -25.990 -0.018) 35.923 6.978 ( 10.845 14.202 -2.438) 18.035 7.233 ( -2.183 9.309 0.596) 9.580 7.395 ( 7.886 -0.596 6.439) 10.199 7.810 ( -11.463 -3.115 5.927) 13.275 8.263 ( 7.268 -3.885 -7.990) 11.479 8.533 ( -5.017 -3.833 -9.019) 11.010 9.510 ( 3.388 1.048 1.483) 3.844 9.685 ( -6.271 -4.677 0.215) 7.826 11.134 ( 8.372 8.929 0.205) 12.241 11.336 ( -1.729 4.494 0.559) 4.848 ======================= Grid point 757 (141/144) ======================= q-point: (-0.50 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( -3.291 1.827 -0.852) 3.859 2.727 ( 3.291 1.827 -0.852) 3.859 3.407 ( -8.274 -1.180 0.381) 8.366 3.407 ( 8.274 -1.180 0.381) 8.366 4.395 ( -10.345 -6.465 1.060) 12.245 4.395 ( 10.345 -6.465 1.060) 12.245 5.636 ( -18.217 -21.594 0.067) 28.252 5.636 ( 18.217 -21.594 0.067) 28.252 7.147 ( -6.605 12.869 -0.616) 14.478 7.147 ( 6.605 12.869 -0.616) 14.478 7.585 ( -11.273 -1.990 5.671) 12.775 7.585 ( 11.273 -1.990 5.671) 12.775 8.411 ( -7.366 -4.894 -8.208) 12.066 8.411 ( 7.366 -4.894 -8.208) 12.066 9.583 ( -4.349 -1.424 0.871) 4.658 9.583 ( 4.349 -1.424 0.871) 4.658 11.268 ( -5.314 6.759 0.335) 8.604 11.268 ( 5.314 6.759 0.335) 8.604 ======================= Grid point 771 (142/144) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.712 ( 2.876 2.876 -0.275) 4.076 2.797 ( -0.331 -0.331 -1.063) 1.161 3.295 ( 1.922 1.922 0.676) 2.801 3.494 ( -7.579 -7.579 0.549) 10.732 4.186 ( 4.312 4.312 0.137) 6.100 4.454 ( -7.311 -7.311 1.073) 10.395 5.211 ( -1.785 -1.785 0.237) 2.535 5.603 ( -20.217 -20.217 0.174) 28.591 7.238 ( 11.517 11.517 -0.915) 16.313 7.371 ( 3.960 3.960 -0.646) 5.638 7.403 ( 2.648 2.648 9.392) 10.111 7.722 ( -6.483 -6.483 4.214) 10.091 8.231 ( 1.275 1.275 -9.476) 9.646 8.435 ( -6.112 -6.112 -9.364) 12.744 9.535 ( 1.474 1.474 1.770) 2.735 9.611 ( -2.930 -2.930 1.088) 4.285 11.279 ( 6.019 6.019 0.091) 8.513 11.386 ( 0.694 0.694 0.309) 1.029 ======================= Grid point 772 (143/144) ======================= q-point: (-0.50 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( -2.506 2.112 -0.470) 3.310 2.768 ( 2.506 2.112 -0.470) 3.310 3.362 ( -5.285 -2.718 0.387) 5.955 3.362 ( 5.285 -2.718 0.387) 5.955 4.307 ( -7.468 -2.761 0.594) 7.984 4.307 ( 7.468 -2.761 0.594) 7.984 5.299 ( -10.571 -12.451 0.246) 16.335 5.299 ( 10.571 -12.451 0.246) 16.335 7.367 ( -2.563 8.969 3.187) 9.857 7.367 ( 2.563 8.969 3.187) 9.857 7.556 ( -10.076 -0.887 2.803) 10.496 7.556 ( 10.076 -0.887 2.803) 10.496 8.310 ( -6.139 -4.877 -9.390) 12.233 8.310 ( 6.139 -4.877 -9.390) 12.233 9.567 ( -1.860 -0.399 1.584) 2.476 9.567 ( 1.860 -0.399 1.584) 2.476 11.365 ( -2.811 3.348 0.139) 4.374 11.365 ( 2.811 3.348 0.139) 4.374 ======================= Grid point 794 (144/144) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 7.23e-05 7.23e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( 0.000 0.000 -0.260) 0.260 2.792 ( 0.000 0.000 -0.261) 0.261 3.331 ( 0.000 0.000 0.288) 0.288 3.331 ( 0.000 0.000 0.288) 0.288 4.281 ( 0.000 0.000 0.460) 0.460 4.281 ( -0.000 -0.000 0.460) 0.460 5.175 ( 0.000 0.000 0.290) 0.290 5.175 ( 0.000 0.000 0.290) 0.290 7.458 ( 0.000 0.000 10.134) 10.134 7.458 ( 0.000 0.000 10.134) 10.134 7.551 ( -0.000 -0.000 -3.698) 3.698 7.551 ( 0.000 0.000 -3.698) 3.698 8.255 ( 0.000 0.000 -9.860) 9.860 8.255 ( 0.000 0.000 -9.860) 9.860 9.563 ( 0.000 0.000 1.778) 1.778 9.563 ( 0.000 0.000 1.778) 1.778 11.398 ( 0.000 0.000 0.071) 0.071 11.398 ( 0.000 0.000 0.071) 0.071 =================== 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 3/24696 10.0 2106.723 2106.723 2100.475 0.000 0.000 0.000 3/24696 20.0 558.496 558.496 518.829 0.000 0.000 0.000 3/24696 30.0 205.206 205.206 194.997 0.000 0.000 0.000 3/24696 40.0 109.755 109.755 103.244 0.000 0.000 0.000 3/24696 50.0 69.465 69.465 64.621 0.000 0.000 0.000 3/24696 60.0 48.332 48.332 44.580 0.000 0.000 0.000 3/24696 70.0 35.983 35.983 32.924 0.000 0.000 0.000 3/24696 80.0 28.219 28.219 25.606 0.000 0.000 0.000 3/24696 90.0 23.042 23.042 20.731 0.000 0.000 0.000 3/24696 100.0 19.416 19.416 17.321 0.000 0.000 0.000 3/24696 110.0 16.769 16.769 14.838 0.000 0.000 0.000 3/24696 120.0 14.767 14.767 12.965 0.000 0.000 0.000 3/24696 130.0 13.205 13.205 11.510 0.000 0.000 0.000 3/24696 140.0 11.955 11.955 10.352 0.000 0.000 0.000 3/24696 150.0 10.934 10.934 9.410 0.000 0.000 0.000 3/24696 160.0 10.082 10.082 8.629 0.000 0.000 0.000 3/24696 170.0 9.362 9.362 7.973 0.000 0.000 0.000 3/24696 180.0 8.743 8.743 7.413 0.000 0.000 0.000 3/24696 190.0 8.206 8.206 6.929 0.000 0.000 0.000 3/24696 200.0 7.735 7.735 6.507 0.000 0.000 0.000 3/24696 210.0 7.318 7.318 6.136 0.000 0.000 0.000 3/24696 220.0 6.946 6.946 5.807 0.000 0.000 0.000 3/24696 230.0 6.612 6.612 5.513 0.000 0.000 0.000 3/24696 240.0 6.310 6.310 5.248 0.000 0.000 0.000 3/24696 250.0 6.036 6.036 5.008 0.000 0.000 0.000 3/24696 260.0 5.785 5.785 4.791 0.000 0.000 0.000 3/24696 270.0 5.555 5.555 4.592 0.000 0.000 0.000 3/24696 280.0 5.344 5.344 4.410 0.000 0.000 0.000 3/24696 290.0 5.148 5.148 4.242 0.000 0.000 0.000 3/24696 300.0 4.967 4.967 4.087 0.000 0.000 0.000 3/24696 310.0 4.799 4.799 3.943 0.000 0.000 0.000 3/24696 320.0 4.641 4.641 3.809 0.000 0.000 0.000 3/24696 330.0 4.494 4.494 3.684 0.000 0.000 0.000 3/24696 340.0 4.357 4.357 3.568 0.000 0.000 0.000 3/24696 350.0 4.227 4.227 3.459 0.000 0.000 0.000 3/24696 360.0 4.106 4.106 3.356 0.000 0.000 0.000 3/24696 370.0 3.991 3.991 3.260 0.000 0.000 0.000 3/24696 380.0 3.883 3.883 3.169 0.000 0.000 0.000 3/24696 390.0 3.780 3.780 3.083 0.000 0.000 0.000 3/24696 400.0 3.683 3.683 3.002 0.000 0.000 0.000 3/24696 410.0 3.591 3.591 2.925 0.000 0.000 0.000 3/24696 420.0 3.503 3.503 2.852 0.000 0.000 0.000 3/24696 430.0 3.420 3.420 2.782 0.000 0.000 0.000 3/24696 440.0 3.340 3.340 2.716 0.000 0.000 0.000 3/24696 450.0 3.264 3.264 2.654 0.000 0.000 0.000 3/24696 460.0 3.192 3.192 2.594 0.000 0.000 0.000 3/24696 470.0 3.123 3.123 2.536 0.000 0.000 0.000 3/24696 480.0 3.057 3.057 2.481 0.000 0.000 0.000 3/24696 490.0 2.993 2.993 2.429 0.000 0.000 0.000 3/24696 500.0 2.932 2.932 2.379 0.000 0.000 0.000 3/24696 510.0 2.874 2.874 2.331 0.000 0.000 0.000 3/24696 520.0 2.818 2.818 2.284 0.000 0.000 0.000 3/24696 530.0 2.764 2.764 2.240 0.000 0.000 0.000 3/24696 540.0 2.712 2.712 2.197 0.000 0.000 0.000 3/24696 550.0 2.662 2.662 2.156 0.000 0.000 0.000 3/24696 560.0 2.614 2.614 2.117 0.000 0.000 0.000 3/24696 570.0 2.567 2.567 2.079 0.000 0.000 0.000 3/24696 580.0 2.523 2.523 2.042 0.000 0.000 0.000 3/24696 590.0 2.479 2.479 2.007 0.000 0.000 0.000 3/24696 600.0 2.438 2.438 1.972 0.000 0.000 0.000 3/24696 610.0 2.397 2.397 1.939 0.000 0.000 0.000 3/24696 620.0 2.358 2.358 1.907 0.000 0.000 0.000 3/24696 630.0 2.321 2.321 1.876 0.000 0.000 0.000 3/24696 640.0 2.284 2.284 1.847 0.000 0.000 0.000 3/24696 650.0 2.248 2.248 1.818 0.000 0.000 0.000 3/24696 660.0 2.214 2.214 1.790 0.000 0.000 0.000 3/24696 670.0 2.181 2.181 1.762 0.000 0.000 0.000 3/24696 680.0 2.148 2.148 1.736 0.000 0.000 0.000 3/24696 690.0 2.117 2.117 1.710 0.000 0.000 0.000 3/24696 700.0 2.087 2.087 1.686 0.000 0.000 0.000 3/24696 710.0 2.057 2.057 1.661 0.000 0.000 0.000 3/24696 720.0 2.028 2.028 1.638 0.000 0.000 0.000 3/24696 730.0 2.000 2.000 1.615 0.000 0.000 0.000 3/24696 740.0 1.973 1.973 1.593 0.000 0.000 0.000 3/24696 750.0 1.947 1.947 1.572 0.000 0.000 0.000 3/24696 760.0 1.921 1.921 1.551 0.000 0.000 0.000 3/24696 770.0 1.896 1.896 1.530 0.000 0.000 0.000 3/24696 780.0 1.871 1.871 1.510 0.000 0.000 0.000 3/24696 790.0 1.847 1.847 1.491 0.000 0.000 0.000 3/24696 800.0 1.824 1.824 1.472 0.000 0.000 0.000 3/24696 810.0 1.802 1.802 1.454 0.000 0.000 0.000 3/24696 820.0 1.780 1.780 1.436 0.000 0.000 0.000 3/24696 830.0 1.758 1.758 1.418 0.000 0.000 0.000 3/24696 840.0 1.737 1.737 1.401 0.000 0.000 0.000 3/24696 850.0 1.716 1.716 1.385 0.000 0.000 0.000 3/24696 860.0 1.696 1.696 1.368 0.000 0.000 0.000 3/24696 870.0 1.677 1.677 1.352 0.000 0.000 0.000 3/24696 880.0 1.658 1.658 1.337 0.000 0.000 0.000 3/24696 890.0 1.639 1.639 1.322 0.000 0.000 0.000 3/24696 900.0 1.621 1.621 1.307 0.000 0.000 0.000 3/24696 910.0 1.603 1.603 1.292 0.000 0.000 0.000 3/24696 920.0 1.585 1.585 1.278 0.000 0.000 0.000 3/24696 930.0 1.568 1.568 1.264 0.000 0.000 0.000 3/24696 940.0 1.551 1.551 1.251 0.000 0.000 0.000 3/24696 950.0 1.535 1.535 1.237 0.000 0.000 0.000 3/24696 960.0 1.519 1.519 1.224 0.000 0.000 0.000 3/24696 970.0 1.503 1.503 1.212 0.000 0.000 0.000 3/24696 980.0 1.488 1.488 1.199 0.000 0.000 0.000 3/24696 990.0 1.473 1.473 1.187 0.000 0.000 0.000 3/24696 1000.0 1.458 1.458 1.175 0.000 0.000 0.000 3/24696 Thermal conductivity related properties were written into "kappa-m14147.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:48:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|